REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kr5_1_G DATA FIRST_RESID 86 DATA SEQUENCE SEVPQVVSLD PTSIPIEYNT PIHDIKVQVY DIKGGCNVEE GLTIFLVNNP DATA SEQUENCE GKENGPVKIS SKVNDKQVSE FLKDENMEKF NVKLGTSKHF YMFNDNKNSV DATA SEQUENCE AVGYVGCGSV ADLSEADMKR VVLSLVTMLH DNKLSKLTVV FEINVDKNLF DATA SEQUENCE RFFLETLFYE YMTDERFKST DKNXXMEYIK HLGVYINNAD TYKEEVEKAR DATA SEQUENCE VYYFGTYYAS QLIAAPSNYC NPVSLSNAAV ELAQKLNLEY KILGVKELEE DATA SEQUENCE LKMGAYLSVG KGSMYPNKFI HLTYKSKGDV KKKIALVGKG ITFDSGGYNL DATA SEQUENCE KAAPGSMIDL MKFDMSGCAA VLGCAYCVGT LKPENVEIHF LSAVCENMVS DATA SEQUENCE KNSYRPGDII TASNGKTIEV GNTDAEGRLT LADALVYAEK LGVDYIVDIA DATA SEQUENCE TLTGAMLYSL GTSYAGVFGN NEELINKILQ SSKTSNEPVW WLPIINEYRA DATA SEQUENCE TLNSKYADIN QISSSVKASS IVASLFLKEF VQNTAWAHID IAGVSWNFKA DATA SEQUENCE RKPKGFGVRL LTEFVLND VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 86 S HA 0.000 nan 4.470 nan 0.000 0.327 86 S C 0.000 174.637 174.600 0.061 0.000 1.055 86 S CA 0.000 58.240 58.200 0.067 0.000 1.107 86 S CB 0.000 63.246 63.200 0.077 0.000 0.593 87 E N 1.363 121.598 120.200 0.058 0.000 2.316 87 E HA 0.523 4.873 4.350 0.000 0.000 0.275 87 E C -0.099 176.544 176.600 0.072 0.000 1.029 87 E CA -0.528 55.906 56.400 0.055 0.000 0.871 87 E CB 0.565 30.291 29.700 0.045 0.000 1.022 87 E HN 0.557 nan 8.360 nan 0.000 0.418 88 V N 6.192 126.151 119.914 0.076 0.000 2.446 88 V HA 0.209 4.329 4.120 0.000 0.000 0.276 88 V C -1.650 174.512 176.094 0.114 0.000 1.030 88 V CA -1.115 61.254 62.300 0.114 0.000 1.033 88 V CB 0.665 32.544 31.823 0.093 0.000 0.993 88 V HN 0.808 nan 8.190 nan 0.000 0.477 89 P HA 0.155 nan 4.420 nan 0.000 0.268 89 P C -0.807 176.527 177.300 0.057 0.000 1.208 89 P CA -0.116 63.014 63.100 0.051 0.000 0.777 89 P CB 0.706 32.388 31.700 -0.029 0.000 0.875 90 Q N 0.405 120.206 119.800 0.001 0.000 2.331 90 Q HA 0.263 4.603 4.340 0.000 0.000 0.272 90 Q C 0.697 176.673 176.000 -0.040 0.000 1.062 90 Q CA -0.879 54.921 55.803 -0.006 0.000 0.806 90 Q CB 2.386 31.123 28.738 -0.001 0.000 1.312 90 Q HN 0.049 nan 8.270 nan 0.000 0.431 91 V N 0.738 120.622 119.914 -0.049 0.000 2.407 91 V HA -0.023 4.097 4.120 0.000 0.000 0.245 91 V C 0.703 176.775 176.094 -0.037 0.000 1.041 91 V CA 0.896 63.164 62.300 -0.052 0.000 1.040 91 V CB 0.211 31.999 31.823 -0.059 0.000 0.671 91 V HN 0.624 nan 8.190 nan 0.000 0.455 92 V N -2.567 117.328 119.914 -0.032 0.000 2.962 92 V HA 0.558 4.678 4.120 0.000 0.000 0.313 92 V C 1.143 177.223 176.094 -0.023 0.000 1.099 92 V CA 0.014 62.298 62.300 -0.026 0.000 0.971 92 V CB 1.394 33.201 31.823 -0.026 0.000 1.028 92 V HN 0.215 nan 8.190 nan 0.000 0.430 93 S N 2.126 117.816 115.700 -0.017 0.000 2.440 93 S HA -0.116 4.354 4.470 0.000 0.000 0.238 93 S C 1.398 175.987 174.600 -0.018 0.000 1.010 93 S CA 1.685 59.877 58.200 -0.013 0.000 0.972 93 S CB -0.754 62.442 63.200 -0.008 0.000 0.774 93 S HN 0.752 nan 8.310 nan 0.000 0.501 94 L N 0.892 122.101 121.223 -0.023 0.000 2.478 94 L HA 0.130 4.470 4.340 0.000 0.000 0.223 94 L C 0.166 177.001 176.870 -0.058 0.000 1.140 94 L CA 0.125 54.948 54.840 -0.029 0.000 0.842 94 L CB -0.686 41.360 42.059 -0.022 0.000 0.953 94 L HN 0.213 nan 8.230 nan 0.000 0.452 95 D N 2.004 122.366 120.400 -0.063 0.000 2.455 95 D HA 0.098 4.738 4.640 0.000 0.000 0.241 95 D C -2.036 174.188 176.300 -0.126 0.000 1.138 95 D CA -1.105 52.836 54.000 -0.098 0.000 0.877 95 D CB 0.652 41.422 40.800 -0.051 0.000 1.187 95 D HN -0.009 nan 8.370 nan 0.000 0.451 96 P HA 0.050 nan 4.420 nan 0.000 0.271 96 P C 0.479 177.714 177.300 -0.108 0.000 1.218 96 P CA -0.115 62.827 63.100 -0.263 0.000 0.780 96 P CB 0.587 31.820 31.700 -0.779 0.000 0.901 97 T N -2.695 111.845 114.554 -0.023 0.000 3.044 97 T HA 0.270 4.620 4.350 0.000 0.000 0.260 97 T C 0.403 175.127 174.700 0.040 0.000 1.019 97 T CA -0.202 61.907 62.100 0.015 0.000 0.921 97 T CB -0.312 68.570 68.868 0.023 0.000 1.053 97 T HN 0.554 nan 8.240 nan 0.000 0.533 98 S N 0.528 116.270 115.700 0.071 0.000 2.547 98 S HA 0.607 5.077 4.470 0.000 0.000 0.270 98 S C -1.049 173.663 174.600 0.185 0.000 1.150 98 S CA -1.179 57.080 58.200 0.097 0.000 0.850 98 S CB 0.673 63.922 63.200 0.083 0.000 1.118 98 S HN 0.291 nan 8.310 nan 0.000 0.461 99 I N 3.286 123.946 120.570 0.149 0.000 2.494 99 I HA 0.264 4.434 4.170 0.000 0.000 0.289 99 I C -1.869 174.283 176.117 0.058 0.000 1.106 99 I CA -1.561 59.831 61.300 0.154 0.000 1.369 99 I CB 0.219 38.252 38.000 0.056 0.000 1.410 99 I HN 0.490 nan 8.210 nan 0.000 0.523 100 P HA 0.232 nan 4.420 nan 0.000 0.271 100 P C -0.628 176.570 177.300 -0.170 0.000 1.216 100 P CA 0.225 63.261 63.100 -0.106 0.000 0.771 100 P CB 1.147 32.704 31.700 -0.238 0.000 0.864 101 I N 1.347 121.822 120.570 -0.158 0.000 2.608 101 I HA 0.342 4.512 4.170 0.000 0.000 0.295 101 I C 0.233 176.181 176.117 -0.282 0.000 1.049 101 I CA -0.849 60.281 61.300 -0.285 0.000 1.063 101 I CB 2.594 40.349 38.000 -0.409 0.000 1.248 101 I HN 0.360 nan 8.210 nan 0.000 0.424 102 E N 3.786 123.855 120.200 -0.218 0.000 2.129 102 E HA 0.332 4.682 4.350 0.000 0.000 0.268 102 E C -0.852 175.749 176.600 0.002 0.000 0.900 102 E CA -0.229 56.138 56.400 -0.054 0.000 0.755 102 E CB 1.119 30.854 29.700 0.058 0.000 1.117 102 E HN 0.489 nan 8.360 nan 0.000 0.410 103 Y N 2.006 122.362 120.300 0.093 0.000 2.422 103 Y HA 0.136 4.686 4.550 0.000 0.000 0.291 103 Y C 0.905 176.575 175.900 -0.384 0.000 1.144 103 Y CA -0.302 57.695 58.100 -0.170 0.000 1.208 103 Y CB 0.462 38.792 38.460 -0.216 0.000 1.195 103 Y HN 0.417 nan 8.280 nan 0.000 0.535 104 N N 2.066 120.738 118.700 -0.048 0.000 3.050 104 N HA 0.033 4.773 4.740 0.000 0.000 0.289 104 N C -0.222 175.289 175.510 0.002 0.000 1.209 104 N CA 0.253 53.243 53.050 -0.101 0.000 1.154 104 N CB -0.082 38.358 38.487 -0.080 0.000 1.444 104 N HN 0.273 nan 8.380 nan 0.000 0.529 105 T N -2.048 112.602 114.554 0.159 0.000 2.899 105 T HA 0.238 4.588 4.350 0.000 0.000 0.295 105 T C -1.528 173.082 174.700 -0.150 0.000 1.033 105 T CA -1.494 60.618 62.100 0.020 0.000 1.084 105 T CB 1.742 70.640 68.868 0.050 0.000 0.979 105 T HN -0.028 nan 8.240 nan 0.000 0.532 106 P HA -0.112 nan 4.420 nan 0.000 0.216 106 P C 1.750 178.774 177.300 -0.461 0.000 1.153 106 P CA 0.734 63.536 63.100 -0.497 0.000 0.858 106 P CB -0.152 30.906 31.700 -1.069 0.000 0.789 107 I N -1.153 119.062 120.570 -0.592 0.000 2.300 107 I HA -0.267 3.903 4.170 0.000 0.000 0.252 107 I C 1.881 177.628 176.117 -0.617 0.000 1.119 107 I CA 1.924 62.813 61.300 -0.685 0.000 1.384 107 I CB -1.973 35.333 38.000 -1.156 0.000 1.062 107 I HN 0.206 nan 8.210 nan 0.000 0.426 108 H N 0.412 119.299 119.070 -0.305 0.000 2.546 108 H HA -0.060 4.496 4.556 0.000 0.000 0.277 108 H C 1.323 176.536 175.328 -0.191 0.000 1.004 108 H CA 0.884 56.796 56.048 -0.227 0.000 1.231 108 H CB 0.047 29.703 29.762 -0.177 0.000 1.382 108 H HN 0.320 nan 8.280 nan 0.000 0.580 109 D N 0.049 120.386 120.400 -0.105 0.000 2.350 109 D HA 0.050 4.690 4.640 0.000 0.000 0.213 109 D C 0.228 176.455 176.300 -0.121 0.000 1.031 109 D CA 0.198 54.140 54.000 -0.098 0.000 0.861 109 D CB 0.330 41.069 40.800 -0.101 0.000 0.926 109 D HN 0.335 nan 8.370 nan 0.000 0.520 110 I N 1.889 122.365 120.570 -0.156 0.000 2.494 110 I HA -0.026 4.144 4.170 0.000 0.000 0.289 110 I C 0.607 176.688 176.117 -0.061 0.000 1.106 110 I CA 0.050 61.281 61.300 -0.115 0.000 1.369 110 I CB 0.347 38.294 38.000 -0.089 0.000 1.410 110 I HN -0.443 nan 8.210 nan 0.000 0.523 111 K N 5.942 126.331 120.400 -0.017 0.000 2.338 111 K HA 0.300 4.620 4.320 0.000 0.000 0.290 111 K C -0.758 175.904 176.600 0.104 0.000 1.069 111 K CA -0.264 56.068 56.287 0.074 0.000 0.941 111 K CB 0.875 33.493 32.500 0.197 0.000 1.023 111 K HN 0.345 nan 8.250 nan 0.000 0.477 112 V N 4.718 124.671 119.914 0.064 0.000 2.394 112 V HA 0.163 4.283 4.120 0.000 0.000 0.282 112 V C -0.175 175.905 176.094 -0.024 0.000 1.031 112 V CA -0.753 61.583 62.300 0.059 0.000 0.881 112 V CB 1.381 33.268 31.823 0.106 0.000 0.982 112 V HN 0.655 nan 8.190 nan 0.000 0.451 113 Q N 3.795 123.526 119.800 -0.116 0.000 2.340 113 Q HA 0.614 4.954 4.340 0.000 0.000 0.268 113 Q C -1.210 174.421 176.000 -0.615 0.000 1.031 113 Q CA -0.638 54.936 55.803 -0.382 0.000 0.804 113 Q CB 2.868 31.326 28.738 -0.465 0.000 1.286 113 Q HN 0.506 nan 8.270 nan 0.000 0.448 114 V N 3.228 122.781 119.914 -0.602 0.000 2.417 114 V HA 0.472 4.592 4.120 0.000 0.000 0.291 114 V C -1.038 174.650 176.094 -0.677 0.000 1.024 114 V CA -0.706 61.295 62.300 -0.497 0.000 0.861 114 V CB 0.593 32.311 31.823 -0.174 0.000 0.985 114 V HN 0.591 nan 8.190 nan 0.000 0.436 115 Y N 0.976 121.088 120.300 -0.312 0.000 2.468 115 Y HA 0.476 5.026 4.550 0.000 0.000 0.342 115 Y C 0.144 175.982 175.900 -0.104 0.000 1.021 115 Y CA -1.259 56.682 58.100 -0.266 0.000 1.079 115 Y CB 1.137 39.300 38.460 -0.495 0.000 1.226 115 Y HN 0.624 nan 8.280 nan 0.000 0.460 116 D N 1.966 122.463 120.400 0.162 0.000 2.382 116 D HA 0.103 4.743 4.640 0.000 0.000 0.259 116 D C 1.079 177.537 176.300 0.263 0.000 1.224 116 D CA 0.465 54.559 54.000 0.156 0.000 0.894 116 D CB 0.550 41.413 40.800 0.105 0.000 1.127 116 D HN 0.591 nan 8.370 nan 0.000 0.487 117 I N 3.409 124.136 120.570 0.262 0.000 2.182 117 I HA -0.406 3.764 4.170 0.000 0.000 0.248 117 I C 2.015 178.221 176.117 0.148 0.000 1.073 117 I CA 1.508 62.950 61.300 0.236 0.000 1.335 117 I CB -0.153 37.936 38.000 0.147 0.000 1.031 117 I HN 0.553 nan 8.210 nan 0.000 0.420 118 K N 0.275 120.745 120.400 0.117 0.000 2.362 118 K HA -0.056 4.264 4.320 0.000 0.000 0.200 118 K C 1.983 178.627 176.600 0.073 0.000 1.046 118 K CA 1.111 57.445 56.287 0.078 0.000 0.952 118 K CB -0.328 32.209 32.500 0.061 0.000 0.753 118 K HN 0.470 nan 8.250 nan 0.000 0.466 119 G N 1.277 110.139 108.800 0.104 0.000 2.572 119 G HA2 0.194 4.154 3.960 0.000 0.000 0.216 119 G HA3 0.194 4.154 3.960 0.000 0.000 0.216 119 G C 0.548 175.492 174.900 0.072 0.000 1.133 119 G CA 0.363 45.519 45.100 0.093 0.000 0.791 119 G HN 0.488 nan 8.290 nan 0.000 0.538 120 G N -2.054 106.784 108.800 0.064 0.000 2.663 120 G HA2 -0.012 3.948 3.960 0.000 0.000 0.686 120 G HA3 -0.012 3.948 3.960 0.000 0.000 0.686 120 G C -0.517 174.284 174.900 -0.165 0.000 1.288 120 G CA -0.578 44.501 45.100 -0.034 0.000 0.836 120 G HN 0.725 nan 8.290 nan 0.000 0.584 121 C N 1.144 120.219 119.300 -0.376 0.000 2.303 121 C HA 0.617 5.077 4.460 0.000 0.000 0.326 121 C C 0.145 174.966 174.990 -0.281 0.000 1.285 121 C CA -1.404 57.161 59.018 -0.754 0.000 1.675 121 C CB 0.612 27.849 27.740 -0.838 0.000 2.289 121 C HN 0.651 nan 8.230 nan 0.000 0.512 122 N N 1.966 120.589 118.700 -0.127 0.000 2.408 122 N HA 0.249 4.989 4.740 0.000 0.000 0.257 122 N C -0.545 174.941 175.510 -0.041 0.000 1.064 122 N CA -0.121 52.893 53.050 -0.059 0.000 0.952 122 N CB 1.195 39.652 38.487 -0.050 0.000 1.093 122 N HN 0.468 nan 8.380 nan 0.000 0.490 123 V N 2.883 122.773 119.914 -0.040 0.000 2.320 123 V HA 0.215 4.335 4.120 0.000 0.000 0.265 123 V C 0.632 176.716 176.094 -0.017 0.000 1.048 123 V CA -0.057 62.230 62.300 -0.022 0.000 0.865 123 V CB 0.044 31.864 31.823 -0.006 0.000 1.043 123 V HN 0.615 nan 8.190 nan 0.000 0.474 124 E N 2.250 122.446 120.200 -0.007 0.000 2.892 124 E HA 0.364 4.714 4.350 0.000 0.000 0.160 124 E C -0.199 176.400 176.600 -0.001 0.000 0.783 124 E CA -0.854 55.542 56.400 -0.007 0.000 0.983 124 E CB 0.660 30.358 29.700 -0.005 0.000 1.958 124 E HN 0.708 nan 8.360 nan 0.000 0.371 125 E N 0.931 121.136 120.200 0.009 0.000 2.455 125 E HA 0.240 4.590 4.350 0.000 0.000 0.259 125 E C 0.623 177.243 176.600 0.033 0.000 1.245 125 E CA 0.547 56.959 56.400 0.021 0.000 1.013 125 E CB 0.140 29.859 29.700 0.032 0.000 0.978 125 E HN 0.658 nan 8.360 nan 0.000 0.479 126 G N -0.373 108.451 108.800 0.042 0.000 2.632 126 G HA2 -0.159 3.801 3.960 0.000 0.000 0.224 126 G HA3 -0.159 3.801 3.960 0.000 0.000 0.224 126 G C -1.216 173.701 174.900 0.029 0.000 1.341 126 G CA -0.107 45.021 45.100 0.047 0.000 0.880 126 G HN 0.808 nan 8.290 nan 0.000 0.566 127 L N 0.105 121.340 121.223 0.019 0.000 2.325 127 L HA 0.764 5.104 4.340 0.000 0.000 0.281 127 L C 0.371 177.229 176.870 -0.021 0.000 1.004 127 L CA -0.189 54.654 54.840 0.005 0.000 0.823 127 L CB 2.075 44.139 42.059 0.008 0.000 1.236 127 L HN 0.723 nan 8.230 nan 0.000 0.415 128 T N 6.739 121.277 114.554 -0.027 0.000 2.832 128 T HA 0.497 4.847 4.350 0.000 0.000 0.313 128 T C -0.156 174.477 174.700 -0.111 0.000 1.035 128 T CA -0.201 61.857 62.100 -0.070 0.000 0.950 128 T CB 0.032 68.864 68.868 -0.059 0.000 0.984 128 T HN 0.266 nan 8.240 nan 0.000 0.486 129 I N 4.072 124.540 120.570 -0.170 0.000 2.336 129 I HA 0.377 4.547 4.170 0.000 0.000 0.292 129 I C -0.141 175.826 176.117 -0.250 0.000 0.991 129 I CA -1.325 59.883 61.300 -0.153 0.000 1.227 129 I CB 0.480 38.383 38.000 -0.162 0.000 1.366 129 I HN 0.489 nan 8.210 nan 0.000 0.466 130 F N 5.878 125.809 119.950 -0.032 0.000 2.411 130 F HA 0.336 4.863 4.527 0.000 0.000 0.350 130 F C 0.546 176.324 175.800 -0.037 0.000 1.114 130 F CA -0.428 57.562 58.000 -0.017 0.000 1.135 130 F CB 0.765 39.796 39.000 0.051 0.000 1.120 130 F HN 0.157 nan 8.300 nan 0.000 0.495 131 L N 5.813 127.028 121.223 -0.013 0.000 2.312 131 L HA 0.415 4.755 4.340 0.000 0.000 0.287 131 L C -0.487 176.404 176.870 0.035 0.000 1.091 131 L CA -0.750 54.039 54.840 -0.084 0.000 0.846 131 L CB 0.099 41.901 42.059 -0.428 0.000 1.219 131 L HN 0.393 nan 8.230 nan 0.000 0.439 132 V N 0.669 120.645 119.914 0.103 0.000 2.604 132 V HA 0.655 4.775 4.120 0.000 0.000 0.305 132 V C -0.474 175.653 176.094 0.056 0.000 1.043 132 V CA -0.770 61.571 62.300 0.068 0.000 0.888 132 V CB 1.766 33.595 31.823 0.011 0.000 0.995 132 V HN 0.762 nan 8.190 nan 0.000 0.429 133 N N 2.279 121.002 118.700 0.039 0.000 2.531 133 N HA 0.495 5.235 4.740 0.000 0.000 0.290 133 N C -1.004 174.516 175.510 0.017 0.000 1.257 133 N CA -0.815 52.258 53.050 0.038 0.000 0.863 133 N CB 1.591 40.106 38.487 0.047 0.000 1.320 133 N HN 0.706 nan 8.380 nan 0.000 0.538 134 N N -0.021 118.690 118.700 0.019 0.000 2.664 134 N HA 0.340 5.080 4.740 0.000 0.000 0.257 134 N C -2.939 172.582 175.510 0.019 0.000 1.108 134 N CA -1.547 51.509 53.050 0.010 0.000 0.822 134 N CB 1.074 39.560 38.487 -0.001 0.000 1.199 134 N HN 0.406 nan 8.380 nan 0.000 0.529 135 P HA 0.235 nan 4.420 nan 0.000 0.265 135 P C 0.198 177.508 177.300 0.018 0.000 1.222 135 P CA 0.388 63.503 63.100 0.024 0.000 0.767 135 P CB 0.934 32.650 31.700 0.027 0.000 0.801 136 G N 1.336 110.147 108.800 0.018 0.000 2.795 136 G HA2 0.492 4.452 3.960 0.000 0.000 0.127 136 G HA3 0.492 4.452 3.960 0.000 0.000 0.127 136 G C -0.286 174.622 174.900 0.015 0.000 1.203 136 G CA 0.379 45.487 45.100 0.013 0.000 1.145 136 G HN 0.437 nan 8.290 nan 0.000 0.580 137 K N -1.749 118.659 120.400 0.013 0.000 3.261 137 K HA 0.351 4.671 4.320 0.000 0.000 0.272 137 K C 0.386 176.996 176.600 0.018 0.000 1.212 137 K CA 2.101 58.395 56.287 0.012 0.000 0.808 137 K CB -2.750 29.755 32.500 0.007 0.000 1.344 137 K HN 2.502 nan 8.250 nan 0.000 0.517 138 E N 1.386 121.598 120.200 0.021 0.000 2.729 138 E HA 0.323 4.673 4.350 0.000 0.000 0.246 138 E C 0.932 177.549 176.600 0.029 0.000 0.984 138 E CA 0.398 56.814 56.400 0.027 0.000 0.951 138 E CB -0.413 29.303 29.700 0.025 0.000 0.914 138 E HN 1.536 nan 8.360 nan 0.000 0.509 139 N N 0.158 118.880 118.700 0.037 0.000 2.782 139 N HA -0.118 4.622 4.740 0.000 0.000 0.251 139 N C 0.647 176.178 175.510 0.035 0.000 1.101 139 N CA 1.271 54.347 53.050 0.044 0.000 0.764 139 N CB -1.727 36.786 38.487 0.045 0.000 1.122 139 N HN 1.130 nan 8.380 nan 0.000 0.561 140 G N 0.384 109.198 108.800 0.024 0.000 2.683 140 G HA2 0.346 4.306 3.960 0.000 0.000 0.260 140 G HA3 0.346 4.306 3.960 0.000 0.000 0.260 140 G C -2.190 172.711 174.900 0.002 0.000 1.238 140 G CA -0.571 44.535 45.100 0.009 0.000 0.934 140 G HN 0.097 nan 8.290 nan 0.000 0.534 141 P HA 0.111 nan 4.420 nan 0.000 0.268 141 P C 0.107 177.371 177.300 -0.059 0.000 1.205 141 P CA -0.256 62.825 63.100 -0.032 0.000 0.771 141 P CB 0.940 32.613 31.700 -0.044 0.000 0.858 142 V N 4.259 124.116 119.914 -0.095 0.000 2.655 142 V HA 0.036 4.156 4.120 0.000 0.000 0.300 142 V C 0.942 176.956 176.094 -0.133 0.000 1.044 142 V CA 0.684 62.865 62.300 -0.198 0.000 1.095 142 V CB -0.401 31.176 31.823 -0.410 0.000 0.952 142 V HN 0.507 nan 8.190 nan 0.000 0.485 143 K N 4.748 125.070 120.400 -0.129 0.000 2.507 143 K HA 0.534 4.854 4.320 0.000 0.000 0.251 143 K C -1.340 175.183 176.600 -0.128 0.000 0.943 143 K CA -0.720 55.503 56.287 -0.107 0.000 0.794 143 K CB 1.980 34.438 32.500 -0.070 0.000 1.188 143 K HN 0.415 nan 8.250 nan 0.000 0.428 144 I N 3.398 123.866 120.570 -0.169 0.000 2.297 144 I HA 0.030 4.200 4.170 0.000 0.000 0.291 144 I C 1.516 177.559 176.117 -0.123 0.000 1.033 144 I CA 0.112 61.273 61.300 -0.231 0.000 1.253 144 I CB 0.773 38.469 38.000 -0.507 0.000 1.396 144 I HN 0.720 nan 8.210 nan 0.000 0.476 145 S N 3.481 119.152 115.700 -0.050 0.000 2.425 145 S HA 0.055 4.525 4.470 0.000 0.000 0.225 145 S C 1.038 175.642 174.600 0.008 0.000 1.024 145 S CA -0.122 58.070 58.200 -0.014 0.000 0.951 145 S CB 0.030 63.238 63.200 0.012 0.000 0.796 145 S HN 0.539 nan 8.310 nan 0.000 0.498 146 S N 1.938 117.668 115.700 0.050 0.000 2.579 146 S HA 0.258 4.728 4.470 0.000 0.000 0.275 146 S C -0.039 174.585 174.600 0.040 0.000 1.345 146 S CA -0.427 57.820 58.200 0.079 0.000 1.031 146 S CB 0.572 63.870 63.200 0.164 0.000 0.892 146 S HN 0.549 nan 8.310 nan 0.000 0.529 147 K N 1.873 122.286 120.400 0.021 0.000 2.379 147 K HA 0.220 4.540 4.320 0.000 0.000 0.284 147 K C -1.294 175.297 176.600 -0.016 0.000 1.044 147 K CA -0.082 56.205 56.287 0.001 0.000 0.974 147 K CB 0.235 32.736 32.500 0.002 0.000 0.962 147 K HN 0.292 nan 8.250 nan 0.000 0.474 148 V N 5.489 125.398 119.914 -0.008 0.000 2.326 148 V HA 0.108 4.228 4.120 0.000 0.000 0.281 148 V C -0.491 175.591 176.094 -0.020 0.000 1.015 148 V CA -1.061 61.231 62.300 -0.014 0.000 0.823 148 V CB 1.196 33.042 31.823 0.038 0.000 1.009 148 V HN 0.787 nan 8.190 nan 0.000 0.436 149 N N 4.490 123.167 118.700 -0.038 0.000 3.117 149 N HA 0.053 4.793 4.740 0.000 0.000 0.323 149 N C -0.212 175.288 175.510 -0.017 0.000 1.245 149 N CA 0.454 53.489 53.050 -0.026 0.000 1.191 149 N CB -0.270 38.199 38.487 -0.032 0.000 1.451 149 N HN 0.781 nan 8.380 nan 0.000 0.555 150 D N -0.403 119.992 120.400 -0.008 0.000 2.726 150 D HA 0.047 4.687 4.640 0.000 0.000 0.203 150 D C 0.206 176.510 176.300 0.008 0.000 1.297 150 D CA -0.331 53.669 54.000 0.000 0.000 0.863 150 D CB 1.113 41.913 40.800 -0.001 0.000 1.669 150 D HN -0.096 nan 8.370 nan 0.000 0.561 151 K N 1.274 121.679 120.400 0.009 0.000 2.057 151 K HA -0.121 4.199 4.320 0.000 0.000 0.207 151 K C 1.872 178.486 176.600 0.024 0.000 1.049 151 K CA 1.005 57.299 56.287 0.012 0.000 0.931 151 K CB 0.239 32.744 32.500 0.009 0.000 0.714 151 K HN 0.408 nan 8.250 nan 0.000 0.440 152 Q N 0.344 120.162 119.800 0.031 0.000 2.084 152 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 152 Q C 2.226 178.269 176.000 0.071 0.000 0.978 152 Q CA 1.218 57.052 55.803 0.052 0.000 0.844 152 Q CB -0.103 28.669 28.738 0.056 0.000 0.898 152 Q HN 0.142 nan 8.270 nan 0.000 0.426 153 V N 0.265 120.206 119.914 0.046 0.000 2.591 153 V HA -0.150 3.970 4.120 0.000 0.000 0.249 153 V C 2.360 178.498 176.094 0.073 0.000 1.053 153 V CA 1.166 63.495 62.300 0.048 0.000 1.068 153 V CB -0.332 31.495 31.823 0.007 0.000 0.689 153 V HN 0.251 nan 8.190 nan 0.000 0.462 154 S N -0.053 115.671 115.700 0.039 0.000 2.369 154 S HA -0.323 4.147 4.470 0.000 0.000 0.225 154 S C 2.034 176.646 174.600 0.020 0.000 1.043 154 S CA 2.273 60.483 58.200 0.017 0.000 1.074 154 S CB -0.312 62.891 63.200 0.005 0.000 0.962 154 S HN 0.721 nan 8.310 nan 0.000 0.433 155 E N 0.739 120.957 120.200 0.031 0.000 2.065 155 E HA -0.201 4.149 4.350 0.000 0.000 0.201 155 E C 1.729 178.336 176.600 0.011 0.000 1.016 155 E CA 1.699 58.107 56.400 0.013 0.000 0.818 155 E CB -0.671 29.041 29.700 0.021 0.000 0.749 155 E HN 0.522 nan 8.360 nan 0.000 0.453 156 F N 0.283 120.188 119.950 -0.075 0.000 2.091 156 F HA -0.114 4.413 4.527 0.000 0.000 0.299 156 F C 1.649 177.352 175.800 -0.162 0.000 1.103 156 F CA 1.515 59.450 58.000 -0.109 0.000 1.228 156 F CB 0.009 38.945 39.000 -0.107 0.000 0.984 156 F HN 0.041 nan 8.300 nan 0.000 0.477 157 L N 1.002 122.300 121.223 0.125 0.000 2.645 157 L HA 0.044 4.384 4.340 0.000 0.000 0.234 157 L C 0.800 177.616 176.870 -0.091 0.000 1.165 157 L CA -0.299 54.533 54.840 -0.014 0.000 0.944 157 L CB -0.998 41.009 42.059 -0.086 0.000 1.149 157 L HN 0.064 nan 8.230 nan 0.000 0.446 158 K N -1.147 119.199 120.400 -0.089 0.000 2.286 158 K HA -0.018 4.302 4.320 0.000 0.000 0.256 158 K C -0.009 176.525 176.600 -0.110 0.000 0.999 158 K CA -0.145 56.086 56.287 -0.095 0.000 0.908 158 K CB 0.781 33.230 32.500 -0.085 0.000 0.981 158 K HN -0.140 nan 8.250 nan 0.000 0.500 159 D N 0.871 121.214 120.400 -0.095 0.000 2.117 159 D HA -0.185 4.455 4.640 0.000 0.000 0.198 159 D C 1.673 177.909 176.300 -0.106 0.000 0.982 159 D CA 1.546 55.491 54.000 -0.093 0.000 0.828 159 D CB -0.168 40.586 40.800 -0.076 0.000 0.967 159 D HN 0.814 nan 8.370 nan 0.000 0.464 160 E N 0.320 120.456 120.200 -0.107 0.000 2.097 160 E HA -0.232 4.118 4.350 0.000 0.000 0.196 160 E C 1.448 177.953 176.600 -0.159 0.000 1.000 160 E CA 1.136 57.465 56.400 -0.118 0.000 0.804 160 E CB 0.116 29.753 29.700 -0.104 0.000 0.740 160 E HN 0.123 nan 8.360 nan 0.000 0.454 161 N N -0.381 118.207 118.700 -0.186 0.000 2.300 161 N HA -0.067 4.673 4.740 0.000 0.000 0.179 161 N C 1.504 176.885 175.510 -0.215 0.000 1.016 161 N CA 0.903 53.800 53.050 -0.256 0.000 0.876 161 N CB -0.030 38.233 38.487 -0.373 0.000 0.979 161 N HN 0.266 nan 8.380 nan 0.000 0.432 162 M N 0.973 120.496 119.600 -0.129 0.000 2.506 162 M HA 0.002 4.482 4.480 0.000 0.000 0.260 162 M C 1.793 178.059 176.300 -0.057 0.000 1.104 162 M CA 0.556 55.863 55.300 0.011 0.000 1.112 162 M CB -0.635 31.959 32.600 -0.010 0.000 1.401 162 M HN 0.310 nan 8.290 nan 0.000 0.473 163 E N 1.543 121.660 120.200 -0.139 0.000 2.204 163 E HA -0.216 4.134 4.350 0.000 0.000 0.195 163 E C 1.537 178.025 176.600 -0.186 0.000 0.990 163 E CA 1.121 57.443 56.400 -0.129 0.000 0.821 163 E CB -0.492 29.140 29.700 -0.114 0.000 0.750 163 E HN 0.562 nan 8.360 nan 0.000 0.477 164 K N 0.556 120.735 120.400 -0.367 0.000 2.280 164 K HA -0.084 4.236 4.320 0.000 0.000 0.202 164 K C -0.155 176.185 176.600 -0.434 0.000 1.047 164 K CA 0.560 56.556 56.287 -0.484 0.000 0.942 164 K CB -0.288 31.816 32.500 -0.660 0.000 0.739 164 K HN 0.069 nan 8.250 nan 0.000 0.457 165 F N 2.742 122.725 119.950 0.055 0.000 2.422 165 F HA 0.258 4.785 4.527 0.000 0.000 0.333 165 F C 0.281 176.092 175.800 0.017 0.000 1.095 165 F CA -1.622 56.448 58.000 0.117 0.000 1.038 165 F CB 0.906 40.059 39.000 0.255 0.000 1.156 165 F HN 0.086 nan 8.300 nan 0.000 0.483 166 N N -0.457 118.402 118.700 0.264 0.000 2.443 166 N HA 0.452 5.192 4.740 0.000 0.000 0.293 166 N C -0.086 175.518 175.510 0.156 0.000 1.159 166 N CA -0.937 52.194 53.050 0.134 0.000 0.904 166 N CB 1.526 40.082 38.487 0.114 0.000 1.214 166 N HN 0.388 nan 8.380 nan 0.000 0.513 167 V N -3.006 116.957 119.914 0.082 0.000 3.636 167 V HA 0.119 4.239 4.120 0.000 0.000 0.279 167 V C 0.906 177.087 176.094 0.145 0.000 1.263 167 V CA -0.242 62.126 62.300 0.113 0.000 1.182 167 V CB -1.391 30.458 31.823 0.044 0.000 0.955 167 V HN 0.739 nan 8.190 nan 0.000 0.443 168 K N 1.618 122.102 120.400 0.140 0.000 2.491 168 K HA -0.031 4.289 4.320 0.000 0.000 0.279 168 K C -0.045 176.615 176.600 0.099 0.000 1.026 168 K CA -0.381 55.968 56.287 0.103 0.000 1.070 168 K CB 0.494 33.050 32.500 0.093 0.000 0.887 168 K HN 0.455 nan 8.250 nan 0.000 0.481 169 L N 5.160 126.430 121.223 0.078 0.000 2.660 169 L HA -0.026 4.314 4.340 0.000 0.000 0.272 169 L C 1.150 178.052 176.870 0.054 0.000 1.194 169 L CA 2.159 57.041 54.840 0.069 0.000 0.945 169 L CB -0.160 41.937 42.059 0.064 0.000 1.212 169 L HN 1.004 nan 8.230 nan 0.000 0.490 170 G N 1.859 110.683 108.800 0.040 0.000 2.213 170 G HA2 -0.273 3.687 3.960 0.000 0.000 0.236 170 G HA3 -0.273 3.687 3.960 0.000 0.000 0.236 170 G C 0.587 175.478 174.900 -0.015 0.000 0.991 170 G CA 0.203 45.311 45.100 0.013 0.000 0.629 170 G HN 0.868 nan 8.290 nan 0.000 0.517 171 T N 0.996 115.554 114.554 0.007 0.000 2.898 171 T HA 0.576 4.926 4.350 0.000 0.000 0.301 171 T C 0.458 175.048 174.700 -0.184 0.000 1.049 171 T CA 1.253 63.340 62.100 -0.023 0.000 1.095 171 T CB 0.783 69.706 68.868 0.091 0.000 0.976 171 T HN 1.744 nan 8.240 nan 0.000 0.539 172 S N 3.189 118.682 115.700 -0.346 0.000 2.547 172 S HA 0.739 5.209 4.470 0.000 0.000 0.270 172 S C -1.763 172.399 174.600 -0.730 0.000 1.150 172 S CA -1.100 56.690 58.200 -0.682 0.000 0.850 172 S CB 1.866 64.790 63.200 -0.459 0.000 1.118 172 S HN 0.625 nan 8.310 nan 0.000 0.461 173 K N 0.918 120.665 120.400 -1.089 0.000 2.512 173 K HA 0.465 4.785 4.320 0.000 0.000 0.263 173 K C -1.722 174.246 176.600 -1.052 0.000 0.966 173 K CA -0.565 55.221 56.287 -0.834 0.000 0.851 173 K CB 1.710 33.728 32.500 -0.803 0.000 1.395 173 K HN 0.887 nan 8.250 nan 0.000 0.440 174 H N 0.102 118.798 119.070 -0.623 0.000 2.469 174 H HA 0.509 5.065 4.556 0.000 0.000 0.342 174 H C -0.827 174.343 175.328 -0.263 0.000 1.115 174 H CA -0.169 55.602 56.048 -0.463 0.000 1.204 174 H CB 1.011 30.651 29.762 -0.204 0.000 1.492 174 H HN 0.281 nan 8.280 nan 0.000 0.499 175 F N 1.620 121.598 119.950 0.048 0.000 2.577 175 F HA 0.377 4.904 4.527 0.000 0.000 0.318 175 F C -0.976 174.796 175.800 -0.047 0.000 1.065 175 F CA -1.120 56.879 58.000 -0.003 0.000 0.929 175 F CB 2.025 40.933 39.000 -0.152 0.000 1.237 175 F HN 0.421 nan 8.300 nan 0.000 0.468 176 Y N 5.056 125.331 120.300 -0.041 0.000 2.433 176 Y HA 0.654 5.204 4.550 0.000 0.000 0.337 176 Y C -1.010 174.750 175.900 -0.232 0.000 1.026 176 Y CA -1.148 56.871 58.100 -0.135 0.000 1.037 176 Y CB 1.582 40.017 38.460 -0.043 0.000 1.245 176 Y HN 0.617 nan 8.280 nan 0.000 0.443 177 M N 3.505 122.536 119.600 -0.949 0.000 2.949 177 M HA 0.533 5.013 4.480 0.000 0.000 0.270 177 M C -2.219 173.588 176.300 -0.823 0.000 1.221 177 M CA -0.704 54.192 55.300 -0.674 0.000 0.818 177 M CB 2.142 34.490 32.600 -0.420 0.000 1.635 177 M HN 0.486 nan 8.290 nan 0.000 0.492 178 F N 2.347 122.132 119.950 -0.274 0.000 2.422 178 F HA 0.507 5.034 4.527 0.000 0.000 0.333 178 F C 0.621 176.354 175.800 -0.113 0.000 1.095 178 F CA -0.014 57.879 58.000 -0.179 0.000 1.038 178 F CB 1.249 40.189 39.000 -0.099 0.000 1.156 178 F HN 0.770 nan 8.300 nan 0.000 0.483 179 N N 0.076 118.829 118.700 0.090 0.000 2.566 179 N HA 0.153 4.893 4.740 0.000 0.000 0.299 179 N C 0.244 175.791 175.510 0.060 0.000 1.277 179 N CA -0.482 52.592 53.050 0.040 0.000 0.965 179 N CB 0.098 38.585 38.487 -0.000 0.000 1.142 179 N HN 0.396 nan 8.380 nan 0.000 0.596 180 D N -1.131 119.289 120.400 0.033 0.000 2.218 180 D HA -0.064 4.576 4.640 0.000 0.000 0.204 180 D C 0.245 176.559 176.300 0.024 0.000 0.976 180 D CA 1.012 55.028 54.000 0.025 0.000 0.853 180 D CB -0.211 40.598 40.800 0.014 0.000 0.939 180 D HN 0.484 nan 8.370 nan 0.000 0.481 181 N N 0.491 119.209 118.700 0.030 0.000 2.295 181 N HA 0.016 4.756 4.740 0.000 0.000 0.221 181 N C -0.442 175.097 175.510 0.048 0.000 1.129 181 N CA 0.045 53.112 53.050 0.029 0.000 0.836 181 N CB 0.466 38.966 38.487 0.022 0.000 1.040 181 N HN -0.097 nan 8.380 nan 0.000 0.494 182 K N 0.517 120.959 120.400 0.070 0.000 3.257 182 K HA -0.188 4.132 4.320 0.000 0.000 0.270 182 K C -1.297 175.434 176.600 0.218 0.000 0.984 182 K CA 0.420 56.775 56.287 0.113 0.000 0.739 182 K CB -1.777 30.727 32.500 0.006 0.000 1.351 182 K HN 0.393 nan 8.250 nan 0.000 0.463 183 N N 0.197 119.022 118.700 0.209 0.000 2.573 183 N HA 0.143 4.883 4.740 0.000 0.000 0.262 183 N C -1.077 174.423 175.510 -0.017 0.000 1.029 183 N CA -0.470 52.656 53.050 0.127 0.000 0.882 183 N CB 1.303 39.821 38.487 0.052 0.000 1.204 183 N HN 0.244 nan 8.380 nan 0.000 0.519 184 S N 0.571 116.171 115.700 -0.166 0.000 2.946 184 S HA 0.046 4.516 4.470 0.000 0.000 0.349 184 S C 0.496 174.875 174.600 -0.367 0.000 1.189 184 S CA -0.730 57.072 58.200 -0.664 0.000 1.285 184 S CB -0.706 62.115 63.200 -0.631 0.000 1.010 184 S HN 0.287 nan 8.310 nan 0.000 0.538 185 V N 0.589 120.265 119.914 -0.397 0.000 2.716 185 V HA 0.926 5.046 4.120 0.000 0.000 0.304 185 V C 0.351 176.329 176.094 -0.193 0.000 1.053 185 V CA -0.946 61.226 62.300 -0.212 0.000 0.984 185 V CB 0.913 32.644 31.823 -0.154 0.000 1.021 185 V HN 1.070 nan 8.190 nan 0.000 0.467 186 A N 3.188 125.976 122.820 -0.053 0.000 2.304 186 A HA 0.886 5.206 4.320 0.000 0.000 0.323 186 A C -0.540 177.049 177.584 0.008 0.000 1.195 186 A CA -0.561 51.490 52.037 0.023 0.000 0.826 186 A CB 1.277 20.323 19.000 0.076 0.000 1.184 186 A HN 1.117 nan 8.150 nan 0.000 0.496 187 V N 0.698 120.629 119.914 0.029 0.000 3.159 187 V HA 0.952 5.072 4.120 0.000 0.000 0.308 187 V C 0.458 176.558 176.094 0.009 0.000 1.190 187 V CA 0.235 62.584 62.300 0.082 0.000 1.037 187 V CB 2.311 34.205 31.823 0.118 0.000 1.060 187 V HN 1.759 nan 8.190 nan 0.000 0.437 188 G N 0.835 109.657 108.800 0.037 0.000 2.320 188 G HA2 0.581 4.541 3.960 0.000 0.000 0.296 188 G HA3 0.581 4.541 3.960 0.000 0.000 0.296 188 G C -2.121 172.792 174.900 0.022 0.000 1.306 188 G CA -0.130 44.760 45.100 -0.350 0.000 0.836 188 G HN 1.601 nan 8.290 nan 0.000 0.517 189 Y N -1.394 118.740 120.300 -0.276 0.000 2.534 189 Y HA 0.771 5.321 4.550 0.000 0.000 0.345 189 Y C -1.052 174.737 175.900 -0.186 0.000 1.031 189 Y CA -1.552 56.495 58.100 -0.088 0.000 1.022 189 Y CB 1.667 40.134 38.460 0.012 0.000 1.292 189 Y HN 0.512 nan 8.280 nan 0.000 0.459 190 V N 3.251 123.083 119.914 -0.138 0.000 2.427 190 V HA 0.603 4.723 4.120 0.000 0.000 0.286 190 V C 0.774 176.968 176.094 0.167 0.000 1.034 190 V CA -0.365 61.845 62.300 -0.150 0.000 0.893 190 V CB 1.278 33.027 31.823 -0.124 0.000 0.982 190 V HN 1.115 nan 8.190 nan 0.000 0.452 191 G N 2.554 111.480 108.800 0.210 0.000 2.299 191 G HA2 0.128 4.088 3.960 0.000 0.000 0.256 191 G HA3 0.128 4.088 3.960 0.000 0.000 0.256 191 G C 0.486 175.462 174.900 0.128 0.000 1.259 191 G CA -0.183 45.075 45.100 0.263 0.000 0.943 191 G HN 0.896 nan 8.290 nan 0.000 0.479 192 C N 3.132 122.498 119.300 0.109 0.000 2.435 192 C HA 0.580 5.040 4.460 0.000 0.000 0.326 192 C C 1.771 176.805 174.990 0.073 0.000 1.328 192 C CA 0.163 59.226 59.018 0.076 0.000 1.741 192 C CB -1.892 25.883 27.740 0.057 0.000 1.998 192 C HN 1.349 nan 8.230 nan 0.000 0.585 193 G N 1.854 110.700 108.800 0.076 0.000 2.562 193 G HA2 -0.222 3.738 3.960 0.000 0.000 0.250 193 G HA3 -0.222 3.738 3.960 0.000 0.000 0.250 193 G C 0.524 175.457 174.900 0.055 0.000 1.269 193 G CA 0.468 45.607 45.100 0.065 0.000 0.919 193 G HN 1.069 nan 8.290 nan 0.000 0.574 194 S N -1.858 113.871 115.700 0.048 0.000 2.960 194 S HA 0.439 4.909 4.470 0.000 0.000 0.256 194 S C 0.246 174.870 174.600 0.040 0.000 1.017 194 S CA 0.889 59.113 58.200 0.040 0.000 1.144 194 S CB 0.276 63.496 63.200 0.033 0.000 1.109 194 S HN 1.950 nan 8.310 nan 0.000 0.638 195 V N 1.490 121.431 119.914 0.045 0.000 2.353 195 V HA 0.791 4.911 4.120 0.000 0.000 0.264 195 V C 1.717 177.842 176.094 0.051 0.000 1.049 195 V CA -0.215 62.112 62.300 0.046 0.000 0.896 195 V CB -0.439 31.413 31.823 0.048 0.000 1.025 195 V HN 0.373 nan 8.190 nan 0.000 0.475 196 A N 3.330 126.178 122.820 0.046 0.000 1.940 196 A HA -0.186 4.134 4.320 0.000 0.000 0.221 196 A C 1.029 178.648 177.584 0.058 0.000 1.190 196 A CA 1.819 53.885 52.037 0.049 0.000 0.647 196 A CB -0.481 18.544 19.000 0.042 0.000 0.821 196 A HN 0.827 nan 8.150 nan 0.000 0.457 197 D N 0.340 120.774 120.400 0.057 0.000 2.380 197 D HA 0.412 5.052 4.640 0.000 0.000 0.230 197 D C -0.309 176.032 176.300 0.068 0.000 1.154 197 D CA -0.040 53.998 54.000 0.063 0.000 0.859 197 D CB 0.737 41.570 40.800 0.056 0.000 1.045 197 D HN 0.254 nan 8.370 nan 0.000 0.495 198 L N 1.819 123.092 121.223 0.083 0.000 2.461 198 L HA 0.061 4.401 4.340 0.000 0.000 0.272 198 L C 1.230 178.145 176.870 0.075 0.000 1.197 198 L CA 0.173 55.067 54.840 0.090 0.000 0.836 198 L CB 0.743 42.875 42.059 0.121 0.000 1.105 198 L HN 0.384 nan 8.230 nan 0.000 0.477 199 S N 1.037 116.775 115.700 0.064 0.000 2.739 199 S HA 0.178 4.648 4.470 0.000 0.000 0.306 199 S C 0.734 175.324 174.600 -0.015 0.000 1.115 199 S CA -0.692 57.524 58.200 0.028 0.000 0.985 199 S CB 1.659 64.884 63.200 0.043 0.000 1.133 199 S HN 0.695 nan 8.310 nan 0.000 0.541 200 E N 0.842 120.968 120.200 -0.124 0.000 2.130 200 E HA -0.197 4.153 4.350 0.000 0.000 0.196 200 E C 1.773 178.312 176.600 -0.101 0.000 0.998 200 E CA 1.871 58.059 56.400 -0.353 0.000 0.806 200 E CB -0.712 28.746 29.700 -0.404 0.000 0.738 200 E HN 0.744 nan 8.360 nan 0.000 0.459 201 A N 1.379 124.214 122.820 0.024 0.000 1.874 201 A HA -0.116 4.204 4.320 0.000 0.000 0.214 201 A C 1.895 179.557 177.584 0.129 0.000 1.189 201 A CA 1.360 53.459 52.037 0.104 0.000 0.615 201 A CB -0.331 18.732 19.000 0.105 0.000 0.830 201 A HN 0.263 nan 8.150 nan 0.000 0.443 202 D N -0.327 120.138 120.400 0.109 0.000 2.104 202 D HA -0.195 4.445 4.640 0.000 0.000 0.194 202 D C 1.777 178.170 176.300 0.155 0.000 0.994 202 D CA 1.788 55.857 54.000 0.114 0.000 0.830 202 D CB -0.481 40.377 40.800 0.097 0.000 0.959 202 D HN 0.380 nan 8.370 nan 0.000 0.452 203 M N 1.245 120.968 119.600 0.206 0.000 2.202 203 M HA -0.159 4.321 4.480 0.000 0.000 0.262 203 M C 1.840 178.334 176.300 0.323 0.000 1.063 203 M CA 1.494 56.981 55.300 0.312 0.000 1.097 203 M CB -0.223 32.652 32.600 0.458 0.000 1.382 203 M HN -0.158 nan 8.290 nan 0.000 0.413 204 K N -0.889 119.714 120.400 0.338 0.000 2.097 204 K HA -0.127 4.193 4.320 0.000 0.000 0.205 204 K C 2.206 178.882 176.600 0.128 0.000 1.050 204 K CA 1.158 57.589 56.287 0.240 0.000 0.938 204 K CB -0.037 32.625 32.500 0.270 0.000 0.718 204 K HN 0.339 nan 8.250 nan 0.000 0.442 205 R N 0.106 120.678 120.500 0.121 0.000 2.073 205 R HA -0.065 4.275 4.340 0.000 0.000 0.229 205 R C 2.232 178.563 176.300 0.053 0.000 1.120 205 R CA 1.106 57.251 56.100 0.076 0.000 0.967 205 R CB -0.257 30.087 30.300 0.073 0.000 0.862 205 R HN 0.057 nan 8.270 nan 0.000 0.436 206 V N 0.680 120.641 119.914 0.078 0.000 2.231 206 V HA -0.288 3.832 4.120 0.000 0.000 0.248 206 V C 2.471 178.582 176.094 0.030 0.000 1.054 206 V CA 1.949 64.286 62.300 0.062 0.000 1.015 206 V CB -0.589 31.298 31.823 0.107 0.000 0.638 206 V HN 0.109 nan 8.190 nan 0.000 0.444 207 V N -0.256 119.682 119.914 0.039 0.000 2.231 207 V HA -0.331 3.789 4.120 0.000 0.000 0.250 207 V C 2.382 178.412 176.094 -0.107 0.000 1.058 207 V CA 2.451 64.697 62.300 -0.090 0.000 1.022 207 V CB -0.634 31.078 31.823 -0.184 0.000 0.640 207 V HN 0.458 nan 8.190 nan 0.000 0.445 208 L N -0.320 120.873 121.223 -0.051 0.000 2.021 208 L HA -0.277 4.063 4.340 0.000 0.000 0.215 208 L C 2.620 179.448 176.870 -0.070 0.000 1.074 208 L CA 2.115 56.927 54.840 -0.047 0.000 0.760 208 L CB -0.812 41.248 42.059 0.002 0.000 0.889 208 L HN 0.360 nan 8.230 nan 0.000 0.433 209 S N -0.145 115.518 115.700 -0.062 0.000 2.348 209 S HA -0.187 4.283 4.470 0.000 0.000 0.221 209 S C 1.829 176.350 174.600 -0.133 0.000 1.033 209 S CA 1.315 59.463 58.200 -0.088 0.000 1.010 209 S CB -0.395 62.751 63.200 -0.091 0.000 0.891 209 S HN 0.256 nan 8.310 nan 0.000 0.442 210 L N 2.058 123.196 121.223 -0.141 0.000 2.021 210 L HA -0.120 4.220 4.340 0.000 0.000 0.215 210 L C 2.183 178.911 176.870 -0.237 0.000 1.074 210 L CA 1.704 56.435 54.840 -0.181 0.000 0.760 210 L CB -0.809 41.160 42.059 -0.149 0.000 0.889 210 L HN 0.154 nan 8.230 nan 0.000 0.433 211 V N -0.437 119.322 119.914 -0.259 0.000 2.407 211 V HA -0.289 3.831 4.120 0.000 0.000 0.248 211 V C 2.722 178.599 176.094 -0.362 0.000 1.055 211 V CA 2.005 64.082 62.300 -0.372 0.000 1.049 211 V CB -1.196 30.403 31.823 -0.374 0.000 0.662 211 V HN 0.811 nan 8.190 nan 0.000 0.455 212 T N -1.775 112.660 114.554 -0.198 0.000 2.867 212 T HA -0.215 4.135 4.350 0.000 0.000 0.268 212 T C 1.723 176.396 174.700 -0.046 0.000 1.057 212 T CA 1.670 63.717 62.100 -0.088 0.000 1.136 212 T CB -0.402 68.451 68.868 -0.026 0.000 0.874 212 T HN 0.426 nan 8.240 nan 0.000 0.466 213 M N 0.305 119.867 119.600 -0.064 0.000 2.374 213 M HA 0.195 4.675 4.480 0.000 0.000 0.264 213 M C 2.123 178.413 176.300 -0.017 0.000 1.067 213 M CA 1.120 56.438 55.300 0.030 0.000 1.103 213 M CB -0.464 32.111 32.600 -0.042 0.000 1.402 213 M HN 0.230 nan 8.290 nan 0.000 0.444 214 L N -1.407 119.740 121.223 -0.126 0.000 2.084 214 L HA -0.009 4.331 4.340 0.000 0.000 0.202 214 L C 0.878 177.783 176.870 0.059 0.000 1.074 214 L CA 0.377 55.146 54.840 -0.117 0.000 0.757 214 L CB -0.660 41.167 42.059 -0.386 0.000 0.918 214 L HN 0.261 nan 8.230 nan 0.000 0.444 215 H N 1.193 120.282 119.070 0.032 0.000 3.038 215 H HA -0.105 4.451 4.556 0.000 0.000 0.338 215 H C -0.101 175.204 175.328 -0.037 0.000 1.041 215 H CA -0.104 55.942 56.048 -0.004 0.000 1.394 215 H CB 0.343 30.100 29.762 -0.008 0.000 1.357 215 H HN 0.194 nan 8.280 nan 0.000 0.600 216 D N 1.220 121.657 120.400 0.062 0.000 3.068 216 D HA -0.211 4.429 4.640 0.000 0.000 0.218 216 D C -0.651 175.634 176.300 -0.025 0.000 1.145 216 D CA 0.771 54.768 54.000 -0.005 0.000 0.896 216 D CB -0.989 39.808 40.800 -0.005 0.000 1.105 216 D HN 0.591 nan 8.370 nan 0.000 0.423 217 N N 0.732 119.423 118.700 -0.015 0.000 2.621 217 N HA 0.088 4.828 4.740 0.000 0.000 0.271 217 N C -0.903 174.601 175.510 -0.011 0.000 1.181 217 N CA -0.377 52.658 53.050 -0.026 0.000 0.805 217 N CB 0.794 39.265 38.487 -0.026 0.000 1.351 217 N HN -0.095 nan 8.380 nan 0.000 0.539 218 K N 2.968 123.357 120.400 -0.019 0.000 2.163 218 K HA 0.162 4.482 4.320 0.000 0.000 0.267 218 K C -0.316 176.292 176.600 0.012 0.000 1.098 218 K CA 0.421 56.703 56.287 -0.009 0.000 1.062 218 K CB 0.197 32.688 32.500 -0.015 0.000 1.033 218 K HN 0.391 nan 8.250 nan 0.000 0.396 219 L N 1.393 122.635 121.223 0.031 0.000 2.346 219 L HA 0.210 4.550 4.340 0.000 0.000 0.274 219 L C 1.296 178.208 176.870 0.069 0.000 1.007 219 L CA -0.296 54.571 54.840 0.046 0.000 0.818 219 L CB 2.022 44.105 42.059 0.040 0.000 1.284 219 L HN 0.539 nan 8.230 nan 0.000 0.424 220 S N 0.822 116.570 115.700 0.080 0.000 2.439 220 S HA 0.082 4.552 4.470 0.000 0.000 0.224 220 S C 0.501 175.188 174.600 0.145 0.000 1.029 220 S CA 0.221 58.483 58.200 0.104 0.000 0.946 220 S CB 0.190 63.468 63.200 0.129 0.000 0.797 220 S HN 0.585 nan 8.310 nan 0.000 0.504 221 K N 0.172 120.658 120.400 0.144 0.000 2.468 221 K HA 0.559 4.879 4.320 0.000 0.000 0.252 221 K C -2.208 174.444 176.600 0.087 0.000 0.932 221 K CA -0.962 55.423 56.287 0.164 0.000 0.794 221 K CB 1.827 34.445 32.500 0.196 0.000 1.241 221 K HN 0.235 nan 8.250 nan 0.000 0.428 222 L N 2.647 123.912 121.223 0.069 0.000 2.333 222 L HA 0.530 4.870 4.340 0.000 0.000 0.280 222 L C -1.281 175.622 176.870 0.054 0.000 1.004 222 L CA 0.189 55.040 54.840 0.018 0.000 0.820 222 L CB 2.148 44.172 42.059 -0.058 0.000 1.247 222 L HN 0.592 nan 8.230 nan 0.000 0.416 223 T N 4.670 119.251 114.554 0.045 0.000 2.770 223 T HA 0.592 4.942 4.350 0.000 0.000 0.283 223 T C -0.636 174.069 174.700 0.008 0.000 0.988 223 T CA -0.380 61.770 62.100 0.083 0.000 0.957 223 T CB 1.267 70.225 68.868 0.149 0.000 0.930 223 T HN 0.378 nan 8.240 nan 0.000 0.443 224 V N 4.026 123.969 119.914 0.049 0.000 2.398 224 V HA 0.384 4.504 4.120 0.000 0.000 0.286 224 V C 0.064 176.143 176.094 -0.025 0.000 1.026 224 V CA -0.892 61.376 62.300 -0.053 0.000 0.868 224 V CB 1.571 33.376 31.823 -0.029 0.000 0.982 224 V HN 0.712 nan 8.190 nan 0.000 0.443 225 V N 5.092 124.863 119.914 -0.239 0.000 2.320 225 V HA 0.343 4.463 4.120 0.000 0.000 0.265 225 V C -0.159 175.852 176.094 -0.138 0.000 1.048 225 V CA -0.405 61.790 62.300 -0.174 0.000 0.865 225 V CB 0.172 31.628 31.823 -0.611 0.000 1.043 225 V HN 0.652 nan 8.190 nan 0.000 0.474 226 F N 3.239 123.128 119.950 -0.101 0.000 2.506 226 F HA 0.158 4.685 4.527 0.000 0.000 0.369 226 F C 1.275 177.056 175.800 -0.031 0.000 1.114 226 F CA 0.343 58.273 58.000 -0.116 0.000 1.121 226 F CB 0.141 39.007 39.000 -0.224 0.000 1.104 226 F HN 0.549 nan 8.300 nan 0.000 0.564 227 E N 5.422 125.687 120.200 0.108 0.000 2.939 227 E HA 0.268 4.618 4.350 0.000 0.000 0.215 227 E C -0.355 176.301 176.600 0.093 0.000 1.025 227 E CA -0.070 56.402 56.400 0.119 0.000 1.259 227 E CB 0.357 30.142 29.700 0.143 0.000 1.228 227 E HN 0.557 nan 8.360 nan 0.000 0.443 228 I N -3.505 117.136 120.570 0.119 0.000 3.095 228 I HA 0.514 4.684 4.170 0.000 0.000 0.310 228 I C -0.797 175.401 176.117 0.135 0.000 1.196 228 I CA -1.464 59.904 61.300 0.114 0.000 0.985 228 I CB 1.935 39.999 38.000 0.107 0.000 1.250 228 I HN -0.269 nan 8.210 nan 0.000 0.446 229 N N 1.830 120.596 118.700 0.110 0.000 2.472 229 N HA 0.656 5.396 4.740 0.000 0.000 0.277 229 N C -1.036 174.547 175.510 0.121 0.000 1.081 229 N CA -0.183 52.926 53.050 0.099 0.000 0.973 229 N CB 1.644 40.179 38.487 0.081 0.000 1.105 229 N HN 0.605 nan 8.380 nan 0.000 0.470 230 V N -0.576 119.399 119.914 0.100 0.000 2.851 230 V HA 0.516 4.636 4.120 0.000 0.000 0.307 230 V C -0.455 175.753 176.094 0.190 0.000 1.129 230 V CA -1.239 61.139 62.300 0.131 0.000 0.932 230 V CB 1.689 33.586 31.823 0.124 0.000 1.024 230 V HN 0.652 nan 8.190 nan 0.000 0.426 231 D N 2.836 123.342 120.400 0.177 0.000 2.384 231 D HA 0.186 4.826 4.640 0.000 0.000 0.244 231 D C 0.825 177.291 176.300 0.276 0.000 1.251 231 D CA -0.128 53.969 54.000 0.162 0.000 0.961 231 D CB 1.089 41.943 40.800 0.090 0.000 1.116 231 D HN 0.622 nan 8.370 nan 0.000 0.484 232 K N -0.305 120.176 120.400 0.134 0.000 2.152 232 K HA -0.124 4.196 4.320 0.000 0.000 0.206 232 K C 1.690 178.448 176.600 0.263 0.000 1.048 232 K CA 1.128 57.526 56.287 0.185 0.000 0.933 232 K CB -0.090 32.380 32.500 -0.049 0.000 0.721 232 K HN 0.336 nan 8.250 nan 0.000 0.447 233 N N 0.882 119.688 118.700 0.177 0.000 2.106 233 N HA -0.129 4.611 4.740 0.000 0.000 0.188 233 N C 1.645 177.298 175.510 0.239 0.000 1.029 233 N CA 0.798 53.951 53.050 0.173 0.000 0.848 233 N CB -0.278 38.276 38.487 0.112 0.000 1.007 233 N HN 0.040 nan 8.380 nan 0.000 0.423 234 L N 0.529 121.894 121.223 0.237 0.000 2.083 234 L HA -0.032 4.308 4.340 0.000 0.000 0.209 234 L C 1.971 179.074 176.870 0.389 0.000 1.083 234 L CA 1.332 56.345 54.840 0.288 0.000 0.752 234 L CB -1.129 41.066 42.059 0.225 0.000 0.899 234 L HN 0.090 nan 8.230 nan 0.000 0.433 235 F N 0.154 120.205 119.950 0.168 0.000 2.146 235 F HA -0.141 4.386 4.527 0.000 0.000 0.298 235 F C 2.682 178.581 175.800 0.164 0.000 1.096 235 F CA 1.604 59.632 58.000 0.047 0.000 1.275 235 F CB -0.364 38.543 39.000 -0.155 0.000 1.008 235 F HN 0.031 nan 8.300 nan 0.000 0.480 236 R N -0.546 120.015 120.500 0.103 0.000 2.091 236 R HA -0.227 4.113 4.340 0.000 0.000 0.238 236 R C 2.390 178.702 176.300 0.019 0.000 1.136 236 R CA 1.941 58.028 56.100 -0.021 0.000 0.959 236 R CB -0.894 29.451 30.300 0.075 0.000 0.856 236 R HN 0.443 nan 8.270 nan 0.000 0.437 237 F N 0.616 120.592 119.950 0.044 0.000 2.171 237 F HA -0.243 4.284 4.527 0.000 0.000 0.300 237 F C 1.863 177.678 175.800 0.025 0.000 1.090 237 F CA 1.553 59.587 58.000 0.056 0.000 1.293 237 F CB -0.545 38.506 39.000 0.086 0.000 1.013 237 F HN 0.062 nan 8.300 nan 0.000 0.486 238 F N 0.686 120.564 119.950 -0.120 0.000 2.075 238 F HA -0.199 4.328 4.527 0.000 0.000 0.297 238 F C 1.922 177.457 175.800 -0.443 0.000 1.113 238 F CA 1.916 59.790 58.000 -0.211 0.000 1.218 238 F CB -0.683 38.359 39.000 0.071 0.000 0.984 238 F HN -0.036 nan 8.300 nan 0.000 0.472 239 L N 0.323 121.256 121.223 -0.483 0.000 1.989 239 L HA -0.245 4.095 4.340 0.000 0.000 0.211 239 L C 2.491 178.691 176.870 -1.117 0.000 1.071 239 L CA 2.074 56.343 54.840 -0.953 0.000 0.749 239 L CB -0.974 40.648 42.059 -0.728 0.000 0.890 239 L HN 0.261 nan 8.230 nan 0.000 0.431 240 E N -0.422 119.469 120.200 -0.515 0.000 2.023 240 E HA -0.205 4.145 4.350 0.000 0.000 0.196 240 E C 2.070 178.564 176.600 -0.177 0.000 1.003 240 E CA 1.963 58.281 56.400 -0.136 0.000 0.809 240 E CB -0.246 29.438 29.700 -0.027 0.000 0.755 240 E HN 0.418 nan 8.360 nan 0.000 0.449 241 T N 1.761 116.042 114.554 -0.456 0.000 2.699 241 T HA -0.187 4.163 4.350 0.000 0.000 0.268 241 T C 1.807 176.313 174.700 -0.324 0.000 1.036 241 T CA 1.041 62.898 62.100 -0.404 0.000 1.147 241 T CB -0.311 68.100 68.868 -0.762 0.000 0.862 241 T HN 0.011 nan 8.240 nan 0.000 0.446 242 L N 0.739 121.589 121.223 -0.622 0.000 1.943 242 L HA -0.050 4.290 4.340 0.000 0.000 0.215 242 L C 1.995 178.708 176.870 -0.262 0.000 1.074 242 L CA 1.834 56.310 54.840 -0.607 0.000 0.759 242 L CB -1.152 40.289 42.059 -1.030 0.000 0.888 242 L HN 0.126 nan 8.230 nan 0.000 0.433 243 F N -0.627 119.130 119.950 -0.321 0.000 2.048 243 F HA -0.357 4.170 4.527 0.000 0.000 0.296 243 F C 2.600 178.229 175.800 -0.286 0.000 1.109 243 F CA 2.023 59.754 58.000 -0.449 0.000 1.214 243 F CB -1.886 36.688 39.000 -0.710 0.000 0.963 243 F HN 0.261 nan 8.300 nan 0.000 0.491 244 Y N 0.875 121.248 120.300 0.121 0.000 2.165 244 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 244 Y C 2.275 178.259 175.900 0.141 0.000 1.155 244 Y CA 1.896 60.149 58.100 0.255 0.000 1.164 244 Y CB -0.270 38.314 38.460 0.208 0.000 0.978 244 Y HN 0.035 nan 8.280 nan 0.000 0.513 245 E N -1.510 118.737 120.200 0.079 0.000 2.371 245 E HA -0.149 4.201 4.350 0.000 0.000 0.194 245 E C 1.529 178.178 176.600 0.080 0.000 1.012 245 E CA 0.517 56.931 56.400 0.023 0.000 0.860 245 E CB -0.386 29.326 29.700 0.019 0.000 0.811 245 E HN 0.573 nan 8.360 nan 0.000 0.502 246 Y N 0.589 120.845 120.300 -0.072 0.000 2.448 246 Y HA 0.120 4.670 4.550 0.000 0.000 0.289 246 Y C 0.919 176.920 175.900 0.168 0.000 1.114 246 Y CA -0.048 58.067 58.100 0.024 0.000 1.235 246 Y CB 0.117 38.570 38.460 -0.012 0.000 1.045 246 Y HN -0.068 nan 8.280 nan 0.000 0.554 247 M N 0.606 120.194 119.600 -0.020 0.000 2.245 247 M HA 0.204 4.684 4.480 0.000 0.000 0.330 247 M C -0.588 175.686 176.300 -0.044 0.000 1.098 247 M CA 0.684 55.862 55.300 -0.203 0.000 1.172 247 M CB 0.419 32.706 32.600 -0.522 0.000 1.467 247 M HN 0.029 nan 8.290 nan 0.000 0.454 248 T N 2.830 117.380 114.554 -0.006 0.000 3.170 248 T HA 0.162 4.512 4.350 0.000 0.000 0.315 248 T C -1.524 173.210 174.700 0.057 0.000 0.967 248 T CA -0.749 61.369 62.100 0.030 0.000 1.024 248 T CB 0.631 69.496 68.868 -0.005 0.000 1.018 248 T HN 0.575 nan 8.240 nan 0.000 0.449 249 D N 2.736 123.195 120.400 0.098 0.000 2.344 249 D HA 0.100 4.740 4.640 0.000 0.000 0.253 249 D C 0.627 176.950 176.300 0.038 0.000 1.255 249 D CA -0.038 54.027 54.000 0.109 0.000 0.894 249 D CB 0.761 41.620 40.800 0.099 0.000 1.067 249 D HN 0.527 nan 8.370 nan 0.000 0.492 250 E N 2.957 123.154 120.200 -0.005 0.000 2.496 250 E HA 0.102 4.452 4.350 0.000 0.000 0.200 250 E C 1.391 177.914 176.600 -0.129 0.000 1.016 250 E CA -0.225 56.153 56.400 -0.038 0.000 0.962 250 E CB 0.567 30.247 29.700 -0.033 0.000 1.071 250 E HN 0.385 nan 8.360 nan 0.000 0.457 251 R N -0.099 120.257 120.500 -0.240 0.000 2.127 251 R HA -0.098 4.242 4.340 0.000 0.000 0.238 251 R C 0.823 176.644 176.300 -0.798 0.000 1.134 251 R CA 1.273 57.014 56.100 -0.600 0.000 0.975 251 R CB -0.026 29.709 30.300 -0.942 0.000 0.865 251 R HN 0.153 nan 8.270 nan 0.000 0.447 252 F N 0.305 120.177 119.950 -0.130 0.000 2.639 252 F HA 0.222 4.749 4.527 -0.000 0.000 0.302 252 F C 0.239 176.001 175.800 -0.063 0.000 1.097 252 F CA -0.335 57.586 58.000 -0.132 0.000 1.294 252 F CB 0.444 39.339 39.000 -0.174 0.000 1.027 252 F HN -0.406 nan 8.300 nan 0.000 0.550 253 K N 0.587 120.991 120.400 0.007 0.000 2.234 253 K HA 0.324 4.644 4.320 0.000 0.000 0.282 253 K C 0.683 177.280 176.600 -0.006 0.000 1.039 253 K CA 0.029 56.323 56.287 0.011 0.000 0.928 253 K CB 2.003 34.498 32.500 -0.009 0.000 1.039 253 K HN 0.114 nan 8.250 nan 0.000 0.470 254 S N 1.152 116.860 115.700 0.014 0.000 3.152 254 S HA -0.051 4.419 4.470 0.000 0.000 0.173 254 S C 1.426 176.028 174.600 0.003 0.000 0.751 254 S CA 0.723 58.928 58.200 0.009 0.000 0.933 254 S CB -0.373 62.843 63.200 0.026 0.000 0.877 254 S HN 0.668 nan 8.310 nan 0.000 0.766 255 T N -0.606 113.953 114.554 0.009 0.000 3.155 255 T HA 0.053 4.403 4.350 0.000 0.000 0.264 255 T C 0.520 175.220 174.700 0.000 0.000 1.160 255 T CA 1.672 63.774 62.100 0.004 0.000 1.075 255 T CB -0.498 68.374 68.868 0.007 0.000 0.921 255 T HN 0.530 nan 8.240 nan 0.000 0.533 256 D N -0.110 120.290 120.400 0.000 0.000 2.650 256 D HA 0.215 4.855 4.640 0.000 0.000 0.265 256 D C -0.001 176.291 176.300 -0.013 0.000 1.339 256 D CA -0.595 53.402 54.000 -0.005 0.000 0.816 256 D CB 0.158 40.958 40.800 0.001 0.000 1.091 256 D HN 0.239 nan 8.370 nan 0.000 0.483 257 K N 0.735 121.125 120.400 -0.016 0.000 2.518 257 K HA -0.022 4.298 4.320 0.000 0.000 0.276 257 K C 0.632 177.212 176.600 -0.033 0.000 0.974 257 K CA -0.116 56.156 56.287 -0.025 0.000 0.986 257 K CB 0.354 32.840 32.500 -0.024 0.000 0.901 257 K HN 0.239 nan 8.250 nan 0.000 0.497 262 E N 1.350 121.400 120.200 -0.251 0.000 2.272 262 E HA 0.848 5.198 4.350 0.000 0.000 0.269 262 E C -2.008 174.475 176.600 -0.195 0.000 0.877 262 E CA -0.648 55.682 56.400 -0.117 0.000 0.755 262 E CB 1.853 31.522 29.700 -0.051 0.000 1.192 262 E HN 1.469 nan 8.360 nan 0.000 0.422 263 Y N 0.058 120.326 120.300 -0.053 0.000 2.468 263 Y HA 0.506 5.056 4.550 0.000 0.000 0.342 263 Y C 1.115 177.052 175.900 0.061 0.000 1.021 263 Y CA -1.188 56.889 58.100 -0.037 0.000 1.079 263 Y CB 1.688 40.026 38.460 -0.205 0.000 1.226 263 Y HN 0.786 nan 8.280 nan 0.000 0.460 264 I N -0.055 120.731 120.570 0.359 0.000 2.993 264 I HA -0.016 4.154 4.170 0.000 0.000 0.301 264 I C 0.347 176.515 176.117 0.084 0.000 1.229 264 I CA 0.416 61.833 61.300 0.196 0.000 1.435 264 I CB 0.649 38.746 38.000 0.162 0.000 1.328 264 I HN 0.680 nan 8.210 nan 0.000 0.584 265 K N 2.657 122.999 120.400 -0.096 0.000 2.391 265 K HA 0.260 4.580 4.320 0.000 0.000 0.197 265 K C -0.389 175.872 176.600 -0.564 0.000 1.087 265 K CA -0.037 56.045 56.287 -0.342 0.000 1.012 265 K CB 0.241 32.443 32.500 -0.497 0.000 0.925 265 K HN 0.656 nan 8.250 nan 0.000 0.547 266 H N 0.296 119.408 119.070 0.069 0.000 2.600 266 H HA 0.294 4.850 4.556 0.000 0.000 0.357 266 H C -1.417 173.955 175.328 0.072 0.000 1.106 266 H CA -1.022 55.065 56.048 0.064 0.000 1.193 266 H CB 2.132 31.933 29.762 0.065 0.000 1.594 266 H HN -0.119 nan 8.280 nan 0.000 0.526 267 L N 2.072 123.402 121.223 0.178 0.000 2.343 267 L HA 0.545 4.885 4.340 0.000 0.000 0.278 267 L C 0.210 177.159 176.870 0.131 0.000 0.996 267 L CA -0.213 54.713 54.840 0.143 0.000 0.831 267 L CB 1.464 43.611 42.059 0.146 0.000 1.232 267 L HN 0.797 nan 8.230 nan 0.000 0.413 268 G N 3.999 112.883 108.800 0.141 0.000 2.448 268 G HA2 0.584 4.544 3.960 0.000 0.000 0.285 268 G HA3 0.584 4.544 3.960 0.000 0.000 0.285 268 G C -1.346 173.621 174.900 0.113 0.000 1.176 268 G CA -0.391 44.793 45.100 0.140 0.000 0.852 268 G HN 0.544 nan 8.290 nan 0.000 0.530 269 V N 1.367 121.292 119.914 0.020 0.000 2.733 269 V HA 0.347 4.467 4.120 0.000 0.000 0.306 269 V C -1.502 174.569 176.094 -0.037 0.000 1.084 269 V CA -0.780 61.582 62.300 0.103 0.000 0.905 269 V CB 1.754 33.697 31.823 0.201 0.000 1.010 269 V HN 0.714 nan 8.190 nan 0.000 0.424 270 Y N 4.871 125.261 120.300 0.149 0.000 2.328 270 Y HA 0.778 5.328 4.550 0.000 0.000 0.333 270 Y C -0.094 175.832 175.900 0.044 0.000 0.958 270 Y CA -0.343 57.825 58.100 0.112 0.000 1.167 270 Y CB 1.933 40.436 38.460 0.072 0.000 1.151 270 Y HN 0.619 nan 8.280 nan 0.000 0.470 271 I N 2.369 122.974 120.570 0.059 0.000 2.994 271 I HA 0.429 4.599 4.170 0.000 0.000 0.306 271 I C -1.231 174.854 176.117 -0.052 0.000 1.195 271 I CA -0.919 60.299 61.300 -0.138 0.000 1.001 271 I CB 1.675 39.269 38.000 -0.676 0.000 1.244 271 I HN 0.473 nan 8.210 nan 0.000 0.437 272 N N 5.298 123.974 118.700 -0.040 0.000 2.442 272 N HA 0.232 4.972 4.740 0.000 0.000 0.265 272 N C -0.715 174.849 175.510 0.089 0.000 1.138 272 N CA 0.479 53.552 53.050 0.039 0.000 0.956 272 N CB -0.053 38.463 38.487 0.048 0.000 1.067 272 N HN 0.567 nan 8.380 nan 0.000 0.474 273 N N 0.560 119.301 118.700 0.068 0.000 2.780 273 N HA -0.201 4.539 4.740 0.000 0.000 0.247 273 N C 0.814 176.369 175.510 0.075 0.000 1.076 273 N CA 0.705 53.785 53.050 0.050 0.000 0.688 273 N CB -1.259 37.234 38.487 0.010 0.000 0.957 273 N HN 0.652 nan 8.380 nan 0.000 0.551 274 A N 0.567 123.422 122.820 0.058 0.000 1.906 274 A HA -0.294 4.026 4.320 0.000 0.000 0.222 274 A C 1.862 179.448 177.584 0.003 0.000 1.282 274 A CA 2.347 54.397 52.037 0.021 0.000 0.675 274 A CB -0.402 18.593 19.000 -0.009 0.000 0.838 274 A HN 0.448 nan 8.150 nan 0.000 0.469 275 D N -1.044 119.346 120.400 -0.016 0.000 2.203 275 D HA -0.156 4.484 4.640 0.000 0.000 0.199 275 D C 2.293 178.553 176.300 -0.067 0.000 0.997 275 D CA 2.126 56.106 54.000 -0.033 0.000 0.863 275 D CB -0.522 40.261 40.800 -0.029 0.000 0.928 275 D HN 0.735 nan 8.370 nan 0.000 0.458 276 T N -2.197 112.283 114.554 -0.125 0.000 2.821 276 T HA -0.184 4.166 4.350 0.000 0.000 0.267 276 T C 1.966 176.497 174.700 -0.281 0.000 1.046 276 T CA 0.838 62.792 62.100 -0.242 0.000 1.139 276 T CB -0.626 68.012 68.868 -0.382 0.000 0.871 276 T HN 0.138 nan 8.240 nan 0.000 0.454 277 Y N 1.578 121.762 120.300 -0.192 0.000 2.519 277 Y HA 0.362 4.912 4.550 0.000 0.000 0.287 277 Y C 2.560 178.457 175.900 -0.004 0.000 1.128 277 Y CA 0.043 57.999 58.100 -0.240 0.000 1.282 277 Y CB -0.111 37.846 38.460 -0.838 0.000 1.027 277 Y HN 0.203 nan 8.280 nan 0.000 0.551 278 K N 0.284 120.742 120.400 0.096 0.000 2.097 278 K HA -0.205 4.115 4.320 0.000 0.000 0.206 278 K C 2.298 178.957 176.600 0.098 0.000 1.049 278 K CA 1.480 57.823 56.287 0.092 0.000 0.933 278 K CB -0.172 32.338 32.500 0.017 0.000 0.717 278 K HN 0.464 nan 8.250 nan 0.000 0.442 279 E N 1.733 121.971 120.200 0.062 0.000 2.268 279 E HA -0.176 4.174 4.350 0.000 0.000 0.195 279 E C 1.640 178.277 176.600 0.062 0.000 0.995 279 E CA 1.064 57.488 56.400 0.040 0.000 0.836 279 E CB -0.406 29.295 29.700 0.002 0.000 0.763 279 E HN 0.290 nan 8.360 nan 0.000 0.491 280 E N 0.186 120.470 120.200 0.140 0.000 2.208 280 E HA -0.057 4.293 4.350 0.000 0.000 0.193 280 E C 2.302 178.953 176.600 0.085 0.000 0.988 280 E CA 0.923 57.405 56.400 0.137 0.000 0.828 280 E CB -0.257 29.635 29.700 0.320 0.000 0.763 280 E HN 0.461 nan 8.360 nan 0.000 0.478 281 V N 1.972 121.966 119.914 0.133 0.000 2.233 281 V HA -0.239 3.881 4.120 0.000 0.000 0.247 281 V C 2.233 178.399 176.094 0.119 0.000 1.050 281 V CA 1.897 64.268 62.300 0.117 0.000 1.010 281 V CB -0.327 31.577 31.823 0.134 0.000 0.637 281 V HN 0.163 nan 8.190 nan 0.000 0.444 282 E N -0.323 119.925 120.200 0.079 0.000 2.208 282 E HA -0.160 4.190 4.350 0.000 0.000 0.193 282 E C 2.134 178.765 176.600 0.051 0.000 0.988 282 E CA 0.771 57.213 56.400 0.070 0.000 0.828 282 E CB -0.238 29.489 29.700 0.044 0.000 0.763 282 E HN 0.560 nan 8.360 nan 0.000 0.478 283 K N 0.670 121.060 120.400 -0.015 0.000 2.057 283 K HA -0.064 4.256 4.320 0.000 0.000 0.206 283 K C 2.021 178.530 176.600 -0.151 0.000 1.050 283 K CA 1.081 57.276 56.287 -0.153 0.000 0.935 283 K CB 0.004 32.353 32.500 -0.252 0.000 0.715 283 K HN 0.048 nan 8.250 nan 0.000 0.439 284 A N 1.432 124.248 122.820 -0.006 0.000 1.902 284 A HA -0.201 4.119 4.320 0.000 0.000 0.217 284 A C 2.099 179.910 177.584 0.378 0.000 1.181 284 A CA 1.728 53.849 52.037 0.140 0.000 0.623 284 A CB -0.533 18.519 19.000 0.086 0.000 0.818 284 A HN 0.392 nan 8.150 nan 0.000 0.443 285 R N -0.472 120.232 120.500 0.340 0.000 2.081 285 R HA -0.077 4.263 4.340 0.000 0.000 0.235 285 R C 1.825 178.378 176.300 0.423 0.000 1.131 285 R CA 1.784 58.051 56.100 0.278 0.000 0.960 285 R CB -0.508 29.825 30.300 0.054 0.000 0.856 285 R HN 0.252 nan 8.270 nan 0.000 0.436 286 V N 0.129 120.267 119.914 0.373 0.000 2.307 286 V HA -0.237 3.883 4.120 0.000 0.000 0.245 286 V C 2.005 178.481 176.094 0.636 0.000 1.045 286 V CA 1.608 64.215 62.300 0.511 0.000 1.024 286 V CB -0.714 31.289 31.823 0.299 0.000 0.651 286 V HN 0.318 nan 8.190 nan 0.000 0.449 287 Y N -0.178 120.291 120.300 0.283 0.000 2.181 287 Y HA -0.250 4.300 4.550 0.000 0.000 0.288 287 Y C 2.518 178.550 175.900 0.219 0.000 1.146 287 Y CA 1.289 59.516 58.100 0.213 0.000 1.164 287 Y CB -1.314 37.239 38.460 0.155 0.000 0.982 287 Y HN 0.475 nan 8.280 nan 0.000 0.515 288 Y N -0.306 120.224 120.300 0.383 0.000 2.053 288 Y HA -0.349 4.201 4.550 0.000 0.000 0.277 288 Y C 2.360 178.445 175.900 0.309 0.000 1.159 288 Y CA 1.843 60.134 58.100 0.319 0.000 1.125 288 Y CB -1.388 37.272 38.460 0.332 0.000 0.969 288 Y HN 0.042 nan 8.280 nan 0.000 0.492 289 F N 1.224 120.920 119.950 -0.424 0.000 2.186 289 F HA 0.056 4.583 4.527 0.000 0.000 0.299 289 F C 2.388 178.010 175.800 -0.297 0.000 1.090 289 F CA 1.598 59.215 58.000 -0.638 0.000 1.307 289 F CB -0.899 37.915 39.000 -0.311 0.000 1.019 289 F HN 0.152 nan 8.300 nan 0.000 0.489 290 G N -0.766 107.966 108.800 -0.113 0.000 2.440 290 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 290 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 290 G C 1.659 176.453 174.900 -0.176 0.000 1.154 290 G CA 1.444 46.497 45.100 -0.078 0.000 0.767 290 G HN 0.384 nan 8.290 nan 0.000 0.552 291 T N -0.346 114.129 114.554 -0.132 0.000 2.777 291 T HA -0.132 4.218 4.350 0.000 0.000 0.266 291 T C 2.009 176.662 174.700 -0.078 0.000 1.040 291 T CA 1.232 63.256 62.100 -0.126 0.000 1.141 291 T CB -0.317 68.462 68.868 -0.147 0.000 0.868 291 T HN 0.319 nan 8.240 nan 0.000 0.444 292 Y N 0.623 120.785 120.300 -0.230 0.000 2.242 292 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 292 Y C 2.211 177.881 175.900 -0.383 0.000 1.137 292 Y CA 0.765 58.743 58.100 -0.204 0.000 1.181 292 Y CB -0.485 37.708 38.460 -0.446 0.000 0.989 292 Y HN 0.306 nan 8.280 nan 0.000 0.527 293 Y N 0.102 119.879 120.300 -0.873 0.000 2.181 293 Y HA -0.174 4.376 4.550 0.000 0.000 0.288 293 Y C 2.394 177.995 175.900 -0.499 0.000 1.146 293 Y CA 1.644 59.217 58.100 -0.878 0.000 1.164 293 Y CB -0.777 37.002 38.460 -1.135 0.000 0.982 293 Y HN 0.116 nan 8.280 nan 0.000 0.515 294 A N -0.808 121.821 122.820 -0.318 0.000 1.902 294 A HA -0.210 4.110 4.320 0.000 0.000 0.217 294 A C 2.494 179.908 177.584 -0.283 0.000 1.181 294 A CA 1.922 53.807 52.037 -0.253 0.000 0.623 294 A CB -1.483 17.453 19.000 -0.108 0.000 0.818 294 A HN 0.525 nan 8.150 nan 0.000 0.443 295 S N -0.709 114.831 115.700 -0.266 0.000 2.359 295 S HA -0.284 4.186 4.470 0.000 0.000 0.224 295 S C 2.183 176.574 174.600 -0.348 0.000 1.035 295 S CA 1.913 59.977 58.200 -0.228 0.000 1.018 295 S CB -0.455 62.666 63.200 -0.131 0.000 0.876 295 S HN 0.665 nan 8.310 nan 0.000 0.448 296 Q N 0.147 119.598 119.800 -0.581 0.000 2.112 296 Q HA -0.117 4.223 4.340 0.000 0.000 0.206 296 Q C 2.340 178.143 176.000 -0.328 0.000 0.987 296 Q CA 1.823 57.327 55.803 -0.498 0.000 0.858 296 Q CB -0.364 28.003 28.738 -0.618 0.000 0.905 296 Q HN 0.564 nan 8.270 nan 0.000 0.420 297 L N -0.016 120.955 121.223 -0.420 0.000 2.056 297 L HA -0.200 4.140 4.340 0.000 0.000 0.207 297 L C 2.333 179.121 176.870 -0.138 0.000 1.078 297 L CA 0.954 55.617 54.840 -0.295 0.000 0.749 297 L CB -0.427 41.411 42.059 -0.368 0.000 0.901 297 L HN 0.245 nan 8.230 nan 0.000 0.433 298 I N 0.079 120.589 120.570 -0.100 0.000 2.142 298 I HA -0.269 3.901 4.170 0.000 0.000 0.240 298 I C 2.824 179.003 176.117 0.102 0.000 1.078 298 I CA 1.262 62.585 61.300 0.038 0.000 1.343 298 I CB -0.487 37.577 38.000 0.106 0.000 1.046 298 I HN 0.177 nan 8.210 nan 0.000 0.405 299 A N 0.931 123.791 122.820 0.067 0.000 1.978 299 A HA 0.023 4.343 4.320 0.000 0.000 0.220 299 A C 1.623 179.151 177.584 -0.092 0.000 1.170 299 A CA 1.017 53.100 52.037 0.076 0.000 0.636 299 A CB -0.870 18.136 19.000 0.011 0.000 0.810 299 A HN 0.381 nan 8.150 nan 0.000 0.448 300 A N 0.873 123.636 122.820 -0.095 0.000 2.548 300 A HA 0.446 4.766 4.320 0.000 0.000 0.247 300 A C -2.226 175.246 177.584 -0.187 0.000 1.067 300 A CA -0.852 51.071 52.037 -0.190 0.000 0.757 300 A CB -0.398 18.619 19.000 0.028 0.000 0.996 300 A HN 0.301 nan 8.150 nan 0.000 0.504 301 P HA 0.170 nan 4.420 nan 0.000 0.272 301 P C 0.783 178.069 177.300 -0.022 0.000 1.240 301 P CA -0.248 62.766 63.100 -0.144 0.000 0.791 301 P CB 0.643 32.240 31.700 -0.172 0.000 0.978 302 S N 0.480 116.150 115.700 -0.050 0.000 2.447 302 S HA -0.117 4.353 4.470 0.000 0.000 0.233 302 S C 1.499 176.045 174.600 -0.091 0.000 1.006 302 S CA 1.055 59.223 58.200 -0.054 0.000 0.957 302 S CB -0.932 62.222 63.200 -0.076 0.000 0.773 302 S HN 0.635 nan 8.310 nan 0.000 0.507 303 N N 0.818 119.468 118.700 -0.083 0.000 2.309 303 N HA -0.132 4.608 4.740 0.000 0.000 0.182 303 N C 1.207 176.621 175.510 -0.161 0.000 1.018 303 N CA 1.293 54.278 53.050 -0.108 0.000 0.876 303 N CB -0.646 37.757 38.487 -0.141 0.000 0.972 303 N HN 0.459 nan 8.380 nan 0.000 0.434 304 Y N 0.456 120.720 120.300 -0.061 0.000 2.230 304 Y HA 0.186 4.736 4.550 0.000 0.000 0.294 304 Y C 1.168 177.033 175.900 -0.058 0.000 1.120 304 Y CA 0.441 58.536 58.100 -0.008 0.000 1.129 304 Y CB -0.193 38.320 38.460 0.088 0.000 1.040 304 Y HN 0.128 nan 8.280 nan 0.000 0.519 305 C N 3.188 122.545 119.300 0.095 0.000 2.168 305 C HA 0.465 4.925 4.460 0.000 0.000 0.333 305 C C -0.255 174.668 174.990 -0.111 0.000 1.106 305 C CA -0.869 58.145 59.018 -0.008 0.000 1.574 305 C CB -2.628 25.112 27.740 -0.000 0.000 2.055 305 C HN 0.559 nan 8.230 nan 0.000 0.473 306 N N 4.498 123.060 118.700 -0.230 0.000 2.653 306 N HA 0.660 5.400 4.740 0.000 0.000 0.294 306 N C -2.484 172.869 175.510 -0.261 0.000 1.305 306 N CA -1.777 51.014 53.050 -0.431 0.000 0.827 306 N CB 0.643 38.410 38.487 -1.200 0.000 1.415 306 N HN 0.068 nan 8.380 nan 0.000 0.546 307 P HA -0.145 nan 4.420 nan 0.000 0.216 307 P C 1.091 178.385 177.300 -0.010 0.000 1.150 307 P CA 0.949 64.029 63.100 -0.034 0.000 0.843 307 P CB 0.184 31.919 31.700 0.059 0.000 0.787 308 V N 0.179 120.079 119.914 -0.023 0.000 2.323 308 V HA -0.204 3.916 4.120 0.000 0.000 0.244 308 V C 2.585 178.685 176.094 0.009 0.000 1.041 308 V CA 2.425 64.747 62.300 0.036 0.000 1.025 308 V CB -1.692 30.188 31.823 0.095 0.000 0.656 308 V HN 0.255 nan 8.190 nan 0.000 0.451 309 S N -0.048 115.629 115.700 -0.038 0.000 2.383 309 S HA -0.137 4.333 4.470 0.000 0.000 0.227 309 S C 2.071 176.669 174.600 -0.003 0.000 1.026 309 S CA 1.346 59.538 58.200 -0.012 0.000 0.981 309 S CB -0.594 62.592 63.200 -0.023 0.000 0.818 309 S HN 0.462 nan 8.310 nan 0.000 0.472 310 L N 2.040 123.248 121.223 -0.025 0.000 1.994 310 L HA -0.145 4.195 4.340 0.000 0.000 0.208 310 L C 2.981 179.860 176.870 0.014 0.000 1.071 310 L CA 2.002 56.834 54.840 -0.013 0.000 0.745 310 L CB -0.819 41.222 42.059 -0.029 0.000 0.892 310 L HN 0.642 nan 8.230 nan 0.000 0.431 311 S N -0.464 115.249 115.700 0.023 0.000 2.382 311 S HA -0.192 4.278 4.470 0.000 0.000 0.228 311 S C 1.687 176.308 174.600 0.035 0.000 1.027 311 S CA 1.320 59.546 58.200 0.044 0.000 0.991 311 S CB -0.678 62.565 63.200 0.071 0.000 0.823 311 S HN 0.459 nan 8.310 nan 0.000 0.469 312 N N 2.907 121.626 118.700 0.032 0.000 2.069 312 N HA -0.009 4.731 4.740 0.000 0.000 0.191 312 N C 1.994 177.517 175.510 0.022 0.000 1.031 312 N CA 1.681 54.745 53.050 0.023 0.000 0.852 312 N CB -1.068 37.440 38.487 0.034 0.000 1.018 312 N HN 0.628 nan 8.380 nan 0.000 0.423 313 A N 0.812 123.662 122.820 0.051 0.000 1.933 313 A HA 0.020 4.340 4.320 0.000 0.000 0.218 313 A C 2.364 180.022 177.584 0.123 0.000 1.175 313 A CA 1.948 54.047 52.037 0.104 0.000 0.628 313 A CB -0.824 18.234 19.000 0.096 0.000 0.814 313 A HN 0.332 nan 8.150 nan 0.000 0.444 314 A N -0.548 122.319 122.820 0.078 0.000 1.877 314 A HA -0.018 4.302 4.320 0.000 0.000 0.216 314 A C 2.236 179.790 177.584 -0.049 0.000 1.186 314 A CA 1.786 53.860 52.037 0.061 0.000 0.620 314 A CB -1.020 18.017 19.000 0.063 0.000 0.822 314 A HN 0.389 nan 8.150 nan 0.000 0.443 315 V N 0.098 119.924 119.914 -0.147 0.000 2.287 315 V HA -0.318 3.802 4.120 0.000 0.000 0.248 315 V C 2.570 178.438 176.094 -0.377 0.000 1.053 315 V CA 2.527 64.543 62.300 -0.474 0.000 1.027 315 V CB -0.734 30.838 31.823 -0.418 0.000 0.646 315 V HN 0.811 nan 8.190 nan 0.000 0.447 316 E N -0.195 119.917 120.200 -0.148 0.000 2.058 316 E HA -0.285 4.065 4.350 0.000 0.000 0.194 316 E C 2.185 178.747 176.600 -0.063 0.000 0.997 316 E CA 1.831 58.189 56.400 -0.070 0.000 0.801 316 E CB -0.217 29.507 29.700 0.041 0.000 0.746 316 E HN 0.455 nan 8.360 nan 0.000 0.450 317 L N 0.761 121.986 121.223 0.004 0.000 2.042 317 L HA -0.128 4.212 4.340 0.000 0.000 0.210 317 L C 2.299 179.140 176.870 -0.049 0.000 1.076 317 L CA 2.249 57.083 54.840 -0.010 0.000 0.749 317 L CB -0.667 41.396 42.059 0.007 0.000 0.893 317 L HN 0.215 nan 8.230 nan 0.000 0.432 318 A N -1.142 121.642 122.820 -0.061 0.000 1.908 318 A HA -0.278 4.042 4.320 0.000 0.000 0.218 318 A C 2.221 179.824 177.584 0.033 0.000 1.181 318 A CA 1.983 54.022 52.037 0.003 0.000 0.627 318 A CB -0.610 18.414 19.000 0.041 0.000 0.818 318 A HN 0.673 nan 8.150 nan 0.000 0.445 319 Q N -0.534 119.241 119.800 -0.041 0.000 2.079 319 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 319 Q C 1.994 177.986 176.000 -0.014 0.000 0.974 319 Q CA 1.531 57.342 55.803 0.014 0.000 0.840 319 Q CB -0.140 28.581 28.738 -0.029 0.000 0.898 319 Q HN 0.632 nan 8.270 nan 0.000 0.430 320 K N 0.193 120.552 120.400 -0.067 0.000 2.211 320 K HA -0.065 4.255 4.320 0.000 0.000 0.203 320 K C 1.460 178.028 176.600 -0.053 0.000 1.050 320 K CA 0.757 56.986 56.287 -0.097 0.000 0.945 320 K CB 0.167 32.552 32.500 -0.193 0.000 0.732 320 K HN 0.200 nan 8.250 nan 0.000 0.451 321 L N 0.585 121.795 121.223 -0.022 0.000 2.640 321 L HA 0.112 4.452 4.340 0.000 0.000 0.230 321 L C -0.228 176.661 176.870 0.033 0.000 1.123 321 L CA -0.208 54.627 54.840 -0.008 0.000 0.900 321 L CB 0.005 42.051 42.059 -0.022 0.000 1.146 321 L HN 0.201 nan 8.230 nan 0.000 0.484 322 N N 1.063 119.789 118.700 0.044 0.000 2.735 322 N HA -0.171 4.569 4.740 0.000 0.000 0.248 322 N C -0.353 175.213 175.510 0.093 0.000 1.083 322 N CA 0.816 53.904 53.050 0.063 0.000 0.703 322 N CB -1.260 37.250 38.487 0.038 0.000 1.005 322 N HN 0.307 nan 8.380 nan 0.000 0.550 323 L N 0.727 122.029 121.223 0.132 0.000 2.357 323 L HA 0.274 4.614 4.340 0.000 0.000 0.273 323 L C 1.070 178.057 176.870 0.197 0.000 1.080 323 L CA -0.563 54.380 54.840 0.170 0.000 0.803 323 L CB 0.871 43.042 42.059 0.187 0.000 1.174 323 L HN -0.007 nan 8.230 nan 0.000 0.443 324 E N 1.678 121.958 120.200 0.133 0.000 2.392 324 E HA 0.230 4.580 4.350 0.000 0.000 0.264 324 E C -1.454 175.253 176.600 0.178 0.000 1.024 324 E CA 0.100 56.538 56.400 0.062 0.000 0.903 324 E CB 0.688 30.381 29.700 -0.012 0.000 0.963 324 E HN 0.396 nan 8.360 nan 0.000 0.432 325 Y N -0.320 120.016 120.300 0.061 0.000 2.544 325 Y HA 0.626 5.176 4.550 0.000 0.000 0.342 325 Y C -1.117 174.828 175.900 0.075 0.000 1.062 325 Y CA -1.380 56.777 58.100 0.095 0.000 1.023 325 Y CB 1.501 40.025 38.460 0.106 0.000 1.308 325 Y HN 0.334 nan 8.280 nan 0.000 0.457 326 K N 3.578 124.141 120.400 0.272 0.000 2.535 326 K HA 0.596 4.916 4.320 0.000 0.000 0.251 326 K C -2.174 174.630 176.600 0.340 0.000 0.942 326 K CA -0.684 55.729 56.287 0.209 0.000 0.798 326 K CB 1.557 34.115 32.500 0.096 0.000 1.267 326 K HN 0.774 nan 8.250 nan 0.000 0.434 327 I N 5.238 125.990 120.570 0.304 0.000 2.355 327 I HA 0.251 4.421 4.170 0.000 0.000 0.288 327 I C -0.669 175.588 176.117 0.234 0.000 0.999 327 I CA -0.936 60.531 61.300 0.277 0.000 1.163 327 I CB 1.019 39.159 38.000 0.233 0.000 1.316 327 I HN 0.566 nan 8.210 nan 0.000 0.454 328 L N 6.193 127.576 121.223 0.266 0.000 2.281 328 L HA 0.494 4.834 4.340 0.000 0.000 0.285 328 L C 0.957 177.943 176.870 0.195 0.000 1.074 328 L CA 0.305 55.265 54.840 0.199 0.000 0.817 328 L CB 0.853 42.993 42.059 0.135 0.000 1.168 328 L HN 0.679 nan 8.230 nan 0.000 0.434 329 G N 2.352 111.232 108.800 0.134 0.000 2.535 329 G HA2 0.439 4.399 3.960 0.000 0.000 0.303 329 G HA3 0.439 4.399 3.960 0.000 0.000 0.303 329 G C 0.972 175.914 174.900 0.071 0.000 1.237 329 G CA -0.621 44.542 45.100 0.104 0.000 0.986 329 G HN 0.376 nan 8.290 nan 0.000 0.494 330 V N 0.188 120.125 119.914 0.039 0.000 2.282 330 V HA -0.235 3.885 4.120 0.000 0.000 0.249 330 V C 2.894 178.995 176.094 0.011 0.000 1.057 330 V CA 2.487 64.788 62.300 0.002 0.000 1.032 330 V CB -0.577 31.239 31.823 -0.013 0.000 0.645 330 V HN 0.812 nan 8.190 nan 0.000 0.447 331 K N -0.314 120.100 120.400 0.022 0.000 2.032 331 K HA -0.277 4.043 4.320 0.000 0.000 0.209 331 K C 2.287 178.903 176.600 0.027 0.000 1.048 331 K CA 2.198 58.498 56.287 0.022 0.000 0.927 331 K CB -0.168 32.348 32.500 0.025 0.000 0.712 331 K HN 0.575 nan 8.250 nan 0.000 0.441 332 E N 0.353 120.576 120.200 0.038 0.000 2.106 332 E HA -0.159 4.191 4.350 0.000 0.000 0.192 332 E C 2.023 178.644 176.600 0.035 0.000 0.984 332 E CA 0.812 57.236 56.400 0.041 0.000 0.806 332 E CB 0.024 29.758 29.700 0.057 0.000 0.750 332 E HN 0.257 nan 8.360 nan 0.000 0.458 333 L N 0.700 121.945 121.223 0.038 0.000 2.042 333 L HA -0.226 4.114 4.340 0.000 0.000 0.210 333 L C 2.415 179.300 176.870 0.025 0.000 1.076 333 L CA 1.554 56.417 54.840 0.038 0.000 0.749 333 L CB -0.461 41.622 42.059 0.040 0.000 0.893 333 L HN 0.178 nan 8.230 nan 0.000 0.432 334 E N -0.111 120.096 120.200 0.012 0.000 2.058 334 E HA -0.284 4.066 4.350 0.000 0.000 0.194 334 E C 2.099 178.711 176.600 0.019 0.000 0.997 334 E CA 1.400 57.807 56.400 0.011 0.000 0.801 334 E CB -0.062 29.641 29.700 0.005 0.000 0.746 334 E HN 0.331 nan 8.360 nan 0.000 0.450 335 E N 0.867 121.080 120.200 0.021 0.000 2.118 335 E HA -0.140 4.210 4.350 0.000 0.000 0.195 335 E C 1.676 178.291 176.600 0.025 0.000 0.992 335 E CA 0.874 57.286 56.400 0.021 0.000 0.804 335 E CB -0.036 29.677 29.700 0.022 0.000 0.741 335 E HN 0.197 nan 8.360 nan 0.000 0.458 336 L N -0.007 121.234 121.223 0.030 0.000 2.599 336 L HA 0.112 4.452 4.340 0.000 0.000 0.230 336 L C 0.319 177.214 176.870 0.042 0.000 1.141 336 L CA 0.268 55.130 54.840 0.036 0.000 0.877 336 L CB -0.156 41.930 42.059 0.044 0.000 1.009 336 L HN 0.076 nan 8.230 nan 0.000 0.447 337 K N -0.176 120.248 120.400 0.039 0.000 3.117 337 K HA -0.198 4.122 4.320 0.000 0.000 0.269 337 K C 0.060 176.699 176.600 0.064 0.000 1.098 337 K CA 0.518 56.832 56.287 0.045 0.000 0.785 337 K CB -1.490 31.035 32.500 0.041 0.000 1.242 337 K HN 0.307 nan 8.250 nan 0.000 0.491 338 M N 0.529 120.173 119.600 0.074 0.000 3.596 338 M HA 0.037 4.517 4.480 0.000 0.000 0.219 338 M C 1.647 178.004 176.300 0.095 0.000 1.471 338 M CA 0.404 55.774 55.300 0.118 0.000 1.644 338 M CB 0.227 32.946 32.600 0.199 0.000 1.083 338 M HN 0.416 nan 8.290 nan 0.000 0.579 339 G N 0.273 109.117 108.800 0.073 0.000 2.448 339 G HA2 -0.053 3.907 3.960 0.000 0.000 0.218 339 G HA3 -0.053 3.907 3.960 0.000 0.000 0.218 339 G C 1.477 176.403 174.900 0.043 0.000 1.135 339 G CA 0.896 46.023 45.100 0.046 0.000 0.784 339 G HN 0.654 nan 8.290 nan 0.000 0.543 340 A N 0.235 123.101 122.820 0.077 0.000 1.872 340 A HA 0.039 4.359 4.320 0.000 0.000 0.214 340 A C 2.182 179.798 177.584 0.054 0.000 1.187 340 A CA 1.576 53.651 52.037 0.063 0.000 0.614 340 A CB -0.674 18.364 19.000 0.063 0.000 0.826 340 A HN 0.392 nan 8.150 nan 0.000 0.442 341 Y N 0.715 120.990 120.300 -0.041 0.000 2.114 341 Y HA -0.126 4.424 4.550 0.000 0.000 0.284 341 Y C 1.875 177.736 175.900 -0.065 0.000 1.143 341 Y CA 1.642 59.719 58.100 -0.038 0.000 1.135 341 Y CB -0.742 37.738 38.460 0.034 0.000 0.980 341 Y HN 0.189 nan 8.280 nan 0.000 0.499 342 L N -0.666 120.433 121.223 -0.206 0.000 2.191 342 L HA -0.211 4.129 4.340 0.000 0.000 0.212 342 L C 2.517 179.248 176.870 -0.232 0.000 1.103 342 L CA 1.382 56.037 54.840 -0.309 0.000 0.769 342 L CB -0.604 41.344 42.059 -0.185 0.000 0.908 342 L HN 0.141 nan 8.230 nan 0.000 0.438 343 S N -0.685 114.889 115.700 -0.209 0.000 2.368 343 S HA -0.135 4.335 4.470 0.000 0.000 0.224 343 S C 2.050 176.275 174.600 -0.625 0.000 1.029 343 S CA 1.092 59.118 58.200 -0.290 0.000 0.988 343 S CB -0.125 62.949 63.200 -0.210 0.000 0.838 343 S HN 0.168 nan 8.310 nan 0.000 0.462 344 V N 1.485 120.997 119.914 -0.669 0.000 2.332 344 V HA -0.176 3.944 4.120 0.000 0.000 0.248 344 V C 2.476 178.392 176.094 -0.298 0.000 1.055 344 V CA 2.030 63.936 62.300 -0.657 0.000 1.038 344 V CB -1.285 30.376 31.823 -0.271 0.000 0.651 344 V HN 0.601 nan 8.190 nan 0.000 0.450 345 G N -1.184 107.487 108.800 -0.214 0.000 2.813 345 G HA2 -0.104 3.856 3.960 0.000 0.000 0.209 345 G HA3 -0.104 3.856 3.960 0.000 0.000 0.209 345 G C 1.519 176.375 174.900 -0.073 0.000 1.150 345 G CA 0.148 45.181 45.100 -0.111 0.000 0.785 345 G HN 0.453 nan 8.290 nan 0.000 0.535 346 K N 0.212 120.558 120.400 -0.091 0.000 2.089 346 K HA -0.113 4.207 4.320 0.000 0.000 0.210 346 K C 2.502 179.113 176.600 0.018 0.000 1.048 346 K CA 1.242 57.512 56.287 -0.029 0.000 0.926 346 K CB -0.246 32.255 32.500 0.002 0.000 0.714 346 K HN 0.271 nan 8.250 nan 0.000 0.448 347 G N 0.318 109.151 108.800 0.055 0.000 2.848 347 G HA2 -0.094 3.866 3.960 0.000 0.000 0.208 347 G HA3 -0.094 3.866 3.960 0.000 0.000 0.208 347 G C 0.339 175.262 174.900 0.038 0.000 1.152 347 G CA -0.081 45.061 45.100 0.070 0.000 0.789 347 G HN 0.190 nan 8.290 nan 0.000 0.531 348 S N -0.134 115.585 115.700 0.031 0.000 2.616 348 S HA 0.375 4.845 4.470 0.000 0.000 0.277 348 S C 1.659 176.227 174.600 -0.054 0.000 1.234 348 S CA -0.521 57.699 58.200 0.033 0.000 1.028 348 S CB 0.916 64.186 63.200 0.117 0.000 0.988 348 S HN 0.285 nan 8.310 nan 0.000 0.522 349 M N 2.506 121.991 119.600 -0.192 0.000 2.558 349 M HA 0.230 4.710 4.480 0.000 0.000 0.255 349 M C -0.886 175.178 176.300 -0.394 0.000 1.113 349 M CA 0.498 55.596 55.300 -0.336 0.000 1.097 349 M CB -0.358 31.950 32.600 -0.487 0.000 1.426 349 M HN 0.528 nan 8.290 nan 0.000 0.488 350 Y N 2.188 122.490 120.300 0.003 0.000 2.341 350 Y HA 0.527 5.077 4.550 0.000 0.000 0.340 350 Y C -2.332 173.569 175.900 0.001 0.000 0.997 350 Y CA -2.865 55.239 58.100 0.007 0.000 1.149 350 Y CB 0.090 38.560 38.460 0.016 0.000 1.171 350 Y HN 0.003 nan 8.280 nan 0.000 0.494 351 P HA 0.002 nan 4.420 nan 0.000 0.268 351 P C -0.657 176.685 177.300 0.070 0.000 1.205 351 P CA -0.218 62.919 63.100 0.061 0.000 0.771 351 P CB 0.583 32.316 31.700 0.055 0.000 0.858 352 N N 2.497 121.192 118.700 -0.008 0.000 2.353 352 N HA 0.040 4.780 4.740 0.000 0.000 0.248 352 N C -0.024 175.548 175.510 0.103 0.000 1.240 352 N CA 0.747 53.783 53.050 -0.022 0.000 0.862 352 N CB 0.013 38.284 38.487 -0.360 0.000 1.086 352 N HN 0.188 nan 8.380 nan 0.000 0.453 353 K N 1.930 122.458 120.400 0.214 0.000 2.541 353 K HA 0.288 4.608 4.320 0.000 0.000 0.250 353 K C -1.273 175.511 176.600 0.307 0.000 0.950 353 K CA -0.519 55.906 56.287 0.231 0.000 0.805 353 K CB 1.454 34.044 32.500 0.150 0.000 1.166 353 K HN 0.407 nan 8.250 nan 0.000 0.430 354 F N 4.117 124.176 119.950 0.181 0.000 2.391 354 F HA 0.444 4.971 4.527 0.000 0.000 0.359 354 F C -0.019 175.813 175.800 0.053 0.000 1.122 354 F CA -0.925 57.119 58.000 0.073 0.000 1.120 354 F CB 0.531 39.539 39.000 0.014 0.000 1.142 354 F HN 0.383 nan 8.300 nan 0.000 0.483 355 I N 6.246 126.736 120.570 -0.133 0.000 2.342 355 I HA 0.183 4.353 4.170 0.000 0.000 0.291 355 I C -0.587 175.650 176.117 0.200 0.000 1.010 355 I CA -0.309 61.039 61.300 0.080 0.000 1.308 355 I CB 0.913 38.923 38.000 0.017 0.000 1.400 355 I HN 0.593 nan 8.210 nan 0.000 0.488 356 H N 6.754 126.003 119.070 0.299 0.000 2.887 356 H HA 0.462 5.018 4.556 0.000 0.000 0.300 356 H C -1.442 174.115 175.328 0.382 0.000 1.038 356 H CA -0.934 55.345 56.048 0.385 0.000 1.352 356 H CB 0.922 30.956 29.762 0.453 0.000 1.473 356 H HN 0.369 nan 8.280 nan 0.000 0.503 357 L N 3.916 125.546 121.223 0.677 0.000 2.325 357 L HA 0.427 4.767 4.340 0.000 0.000 0.278 357 L C -0.048 177.237 176.870 0.692 0.000 1.023 357 L CA -0.280 54.905 54.840 0.575 0.000 0.811 357 L CB 2.008 44.323 42.059 0.426 0.000 1.249 357 L HN 0.626 nan 8.230 nan 0.000 0.431 358 T N 2.034 116.862 114.554 0.457 0.000 2.879 358 T HA 0.344 4.694 4.350 0.000 0.000 0.290 358 T C -1.356 173.523 174.700 0.298 0.000 0.993 358 T CA -0.376 61.896 62.100 0.287 0.000 0.975 358 T CB 0.908 69.823 68.868 0.079 0.000 0.981 358 T HN 0.306 nan 8.240 nan 0.000 0.439 359 Y N 2.840 123.271 120.300 0.218 0.000 2.331 359 Y HA 0.635 5.185 4.550 0.000 0.000 0.338 359 Y C -0.209 175.706 175.900 0.024 0.000 0.992 359 Y CA -0.769 57.425 58.100 0.157 0.000 1.121 359 Y CB 0.896 39.525 38.460 0.282 0.000 1.184 359 Y HN 0.474 nan 8.280 nan 0.000 0.469 360 K N 4.102 124.147 120.400 -0.592 0.000 2.292 360 K HA 0.469 4.789 4.320 0.000 0.000 0.257 360 K C -0.582 175.588 176.600 -0.717 0.000 0.940 360 K CA -0.633 55.371 56.287 -0.471 0.000 0.811 360 K CB 1.314 33.670 32.500 -0.240 0.000 1.120 360 K HN 0.748 nan 8.250 nan 0.000 0.428 361 S N 2.163 117.622 115.700 -0.401 0.000 2.584 361 S HA 0.072 4.542 4.470 0.000 0.000 0.270 361 S C 1.463 175.974 174.600 -0.148 0.000 1.346 361 S CA 0.094 58.171 58.200 -0.206 0.000 1.018 361 S CB 1.353 64.562 63.200 0.016 0.000 0.899 361 S HN 0.746 nan 8.310 nan 0.000 0.542 362 K N 2.072 122.423 120.400 -0.081 0.000 2.025 362 K HA 0.081 4.401 4.320 0.000 0.000 0.207 362 K C 1.317 177.895 176.600 -0.036 0.000 1.049 362 K CA 1.400 57.654 56.287 -0.055 0.000 0.933 362 K CB -1.365 31.120 32.500 -0.026 0.000 0.714 362 K HN 0.792 nan 8.250 nan 0.000 0.438 363 G N 0.117 108.906 108.800 -0.018 0.000 2.486 363 G HA2 0.351 4.311 3.960 0.000 0.000 0.272 363 G HA3 0.351 4.311 3.960 0.000 0.000 0.272 363 G C 0.252 175.144 174.900 -0.014 0.000 1.426 363 G CA 0.276 45.369 45.100 -0.011 0.000 1.058 363 G HN 0.790 nan 8.290 nan 0.000 0.531 364 D N -1.523 118.872 120.400 -0.009 0.000 2.455 364 D HA 0.391 5.031 4.640 0.000 0.000 0.241 364 D C 0.150 176.447 176.300 -0.006 0.000 1.138 364 D CA -0.204 53.791 54.000 -0.009 0.000 0.877 364 D CB 0.908 41.704 40.800 -0.006 0.000 1.187 364 D HN 0.324 nan 8.370 nan 0.000 0.451 365 V N 2.894 122.803 119.914 -0.008 0.000 2.408 365 V HA 0.215 4.335 4.120 0.000 0.000 0.267 365 V C 1.255 177.348 176.094 -0.002 0.000 1.047 365 V CA -0.094 62.204 62.300 -0.003 0.000 0.937 365 V CB 1.013 32.834 31.823 -0.004 0.000 0.999 365 V HN 0.740 nan 8.190 nan 0.000 0.472 366 K N 2.911 123.311 120.400 0.000 0.000 2.354 366 K HA 0.244 4.564 4.320 0.000 0.000 0.194 366 K C 0.259 176.850 176.600 -0.014 0.000 1.045 366 K CA -0.031 56.252 56.287 -0.006 0.000 1.026 366 K CB 0.499 32.998 32.500 -0.001 0.000 0.866 366 K HN 0.263 nan 8.250 nan 0.000 0.530 367 K N 1.576 121.972 120.400 -0.006 0.000 2.535 367 K HA 0.276 4.596 4.320 0.000 0.000 0.250 367 K C -1.749 174.855 176.600 0.006 0.000 0.948 367 K CA -0.323 55.954 56.287 -0.017 0.000 0.796 367 K CB 1.503 34.008 32.500 0.009 0.000 1.216 367 K HN -0.189 nan 8.250 nan 0.000 0.432 368 K N 4.061 124.457 120.400 -0.006 0.000 2.274 368 K HA 0.563 4.883 4.320 0.000 0.000 0.262 368 K C -0.514 176.143 176.600 0.096 0.000 0.961 368 K CA -0.564 55.758 56.287 0.059 0.000 0.833 368 K CB 1.386 33.929 32.500 0.072 0.000 1.102 368 K HN 0.452 nan 8.250 nan 0.000 0.436 369 I N 1.939 122.600 120.570 0.151 0.000 2.498 369 I HA 0.373 4.543 4.170 0.000 0.000 0.290 369 I C -0.554 175.675 176.117 0.187 0.000 1.032 369 I CA -0.932 60.495 61.300 0.212 0.000 1.073 369 I CB 2.115 40.254 38.000 0.231 0.000 1.251 369 I HN 0.583 nan 8.210 nan 0.000 0.426 370 A N 7.746 130.687 122.820 0.202 0.000 2.258 370 A HA 0.739 5.059 4.320 0.000 0.000 0.316 370 A C -0.683 176.983 177.584 0.138 0.000 1.279 370 A CA -0.431 51.704 52.037 0.163 0.000 0.876 370 A CB 0.367 19.454 19.000 0.145 0.000 1.170 370 A HN 0.689 nan 8.150 nan 0.000 0.520 371 L N 3.631 124.889 121.223 0.058 0.000 2.257 371 L HA 0.455 4.795 4.340 0.000 0.000 0.290 371 L C -0.730 176.204 176.870 0.107 0.000 1.044 371 L CA -0.692 54.198 54.840 0.083 0.000 0.810 371 L CB 1.424 43.520 42.059 0.061 0.000 1.193 371 L HN 0.398 nan 8.230 nan 0.000 0.425 372 V N 2.402 122.384 119.914 0.113 0.000 2.417 372 V HA 0.640 4.760 4.120 0.000 0.000 0.291 372 V C 0.512 176.644 176.094 0.063 0.000 1.024 372 V CA -0.499 61.849 62.300 0.080 0.000 0.861 372 V CB 1.597 33.487 31.823 0.113 0.000 0.985 372 V HN 0.851 nan 8.190 nan 0.000 0.436 373 G N 2.887 111.691 108.800 0.008 0.000 2.461 373 G HA2 0.503 4.463 3.960 0.000 0.000 0.323 373 G HA3 0.503 4.463 3.960 0.000 0.000 0.323 373 G C -0.659 174.206 174.900 -0.059 0.000 1.229 373 G CA -0.767 44.332 45.100 -0.002 0.000 0.941 373 G HN 0.678 nan 8.290 nan 0.000 0.477 374 K N 1.053 121.430 120.400 -0.038 0.000 2.416 374 K HA 0.316 4.636 4.320 0.000 0.000 0.283 374 K C 0.664 177.209 176.600 -0.092 0.000 1.037 374 K CA 0.090 56.337 56.287 -0.067 0.000 0.995 374 K CB 0.379 32.853 32.500 -0.044 0.000 0.938 374 K HN 0.463 nan 8.250 nan 0.000 0.475 375 G N 6.142 114.879 108.800 -0.106 0.000 4.912 375 G HA2 0.232 4.192 3.960 0.000 0.000 0.307 375 G HA3 0.232 4.192 3.960 0.000 0.000 0.307 375 G C -0.389 174.485 174.900 -0.043 0.000 1.381 375 G CA -0.479 44.569 45.100 -0.087 0.000 1.057 375 G HN 0.494 nan 8.290 nan 0.000 0.593 376 I N 2.881 123.425 120.570 -0.044 0.000 2.308 376 I HA 0.110 4.280 4.170 0.000 0.000 0.293 376 I C 1.843 177.960 176.117 0.000 0.000 1.078 376 I CA -0.093 61.199 61.300 -0.013 0.000 1.292 376 I CB 0.196 38.175 38.000 -0.034 0.000 1.423 376 I HN 0.282 nan 8.210 nan 0.000 0.493 377 T N 2.982 117.559 114.554 0.038 0.000 2.985 377 T HA -0.006 4.344 4.350 0.000 0.000 0.266 377 T C 0.295 175.099 174.700 0.173 0.000 1.076 377 T CA 0.662 62.795 62.100 0.055 0.000 1.135 377 T CB 0.050 68.921 68.868 0.004 0.000 0.890 377 T HN 0.292 nan 8.240 nan 0.000 0.480 378 F N 0.943 120.894 119.950 0.001 0.000 2.615 378 F HA 0.515 5.042 4.527 0.000 0.000 0.312 378 F C -2.223 173.594 175.800 0.030 0.000 1.119 378 F CA -1.795 56.214 58.000 0.015 0.000 0.979 378 F CB 2.118 41.128 39.000 0.017 0.000 1.266 378 F HN -0.126 nan 8.300 nan 0.000 0.444 379 D N 2.524 122.476 120.400 -0.746 0.000 2.464 379 D HA 0.220 4.860 4.640 0.000 0.000 0.243 379 D C 0.554 176.386 176.300 -0.781 0.000 1.104 379 D CA 0.116 53.804 54.000 -0.520 0.000 0.883 379 D CB 1.367 41.999 40.800 -0.279 0.000 1.050 379 D HN 0.474 nan 8.370 nan 0.000 0.524 380 S N 2.094 117.513 115.700 -0.469 0.000 2.496 380 S HA 0.201 4.671 4.470 0.000 0.000 0.224 380 S C 1.707 176.234 174.600 -0.122 0.000 0.996 380 S CA 0.674 58.748 58.200 -0.211 0.000 0.927 380 S CB 0.088 63.357 63.200 0.115 0.000 0.774 380 S HN 0.748 nan 8.310 nan 0.000 0.524 381 G N 0.502 109.239 108.800 -0.105 0.000 2.234 381 G HA2 0.136 4.096 3.960 0.000 0.000 0.235 381 G HA3 0.136 4.096 3.960 0.000 0.000 0.235 381 G C 1.231 176.129 174.900 -0.002 0.000 0.997 381 G CA 0.309 45.383 45.100 -0.044 0.000 0.623 381 G HN 1.784 nan 8.290 nan 0.000 0.514 382 G N -0.589 108.213 108.800 0.003 0.000 2.552 382 G HA2 -0.212 3.748 3.960 0.000 0.000 0.265 382 G HA3 -0.212 3.748 3.960 0.000 0.000 0.265 382 G C 0.577 175.425 174.900 -0.087 0.000 1.234 382 G CA 0.706 45.812 45.100 0.009 0.000 0.944 382 G HN 1.062 nan 8.290 nan 0.000 0.568 383 Y N 1.325 121.602 120.300 -0.040 0.000 2.256 383 Y HA -0.051 4.499 4.550 0.000 0.000 0.288 383 Y C 2.366 178.232 175.900 -0.057 0.000 1.155 383 Y CA 1.936 60.005 58.100 -0.053 0.000 1.203 383 Y CB -0.248 38.164 38.460 -0.080 0.000 0.980 383 Y HN 0.414 nan 8.280 nan 0.000 0.530 384 N N 1.139 119.868 118.700 0.048 0.000 3.193 384 N HA 0.117 4.857 4.740 0.000 0.000 0.312 384 N C -0.725 174.779 175.510 -0.010 0.000 1.261 384 N CA -0.196 52.858 53.050 0.006 0.000 1.208 384 N CB -0.254 38.220 38.487 -0.021 0.000 1.471 384 N HN 0.095 nan 8.380 nan 0.000 0.548 385 L N 0.739 121.953 121.223 -0.015 0.000 2.543 385 L HA -0.065 4.275 4.340 0.000 0.000 0.285 385 L C 0.258 177.116 176.870 -0.021 0.000 1.236 385 L CA 0.403 55.225 54.840 -0.028 0.000 0.871 385 L CB 0.426 42.465 42.059 -0.033 0.000 1.121 385 L HN 0.273 nan 8.230 nan 0.000 0.501 386 K N 5.305 125.689 120.400 -0.028 0.000 2.054 386 K HA 0.199 4.519 4.320 0.000 0.000 0.242 386 K C 0.494 177.087 176.600 -0.012 0.000 1.157 386 K CA 0.548 56.820 56.287 -0.025 0.000 1.079 386 K CB 0.018 32.490 32.500 -0.045 0.000 1.331 386 K HN 0.765 nan 8.250 nan 0.000 0.317 387 A N 1.676 124.491 122.820 -0.009 0.000 2.287 387 A HA 0.271 4.591 4.320 0.000 0.000 0.214 387 A C 0.845 178.426 177.584 -0.005 0.000 1.228 387 A CA -0.073 51.962 52.037 -0.005 0.000 0.939 387 A CB 0.469 19.468 19.000 -0.003 0.000 0.992 387 A HN 0.571 nan 8.150 nan 0.000 0.502 388 A N 1.308 124.124 122.820 -0.006 0.000 2.445 388 A HA 0.533 4.853 4.320 0.000 0.000 0.242 388 A C -2.449 175.132 177.584 -0.005 0.000 1.075 388 A CA -0.963 51.070 52.037 -0.005 0.000 0.777 388 A CB -0.561 18.436 19.000 -0.005 0.000 1.013 388 A HN 0.204 nan 8.150 nan 0.000 0.493 389 P HA 0.271 nan 4.420 nan 0.000 0.265 389 P C 0.971 178.270 177.300 -0.002 0.000 1.193 389 P CA 1.742 64.840 63.100 -0.005 0.000 0.765 389 P CB 0.594 32.292 31.700 -0.003 0.000 0.823 390 G N 2.416 111.210 108.800 -0.010 0.000 2.162 390 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 390 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 390 G C 1.071 175.965 174.900 -0.010 0.000 0.976 390 G CA 0.573 45.664 45.100 -0.014 0.000 0.655 390 G HN 0.613 nan 8.290 nan 0.000 0.533 391 S N -0.618 115.076 115.700 -0.010 0.000 2.522 391 S HA 0.297 4.767 4.470 0.000 0.000 0.227 391 S C 1.463 176.044 174.600 -0.031 0.000 0.986 391 S CA 1.094 59.288 58.200 -0.011 0.000 0.929 391 S CB -0.286 62.907 63.200 -0.012 0.000 0.769 391 S HN 1.218 nan 8.310 nan 0.000 0.529 392 M N 0.358 119.932 119.600 -0.043 0.000 2.253 392 M HA -0.171 4.309 4.480 0.000 0.000 0.195 392 M C 0.693 176.941 176.300 -0.088 0.000 0.512 392 M CA 0.260 55.515 55.300 -0.074 0.000 0.442 392 M CB -1.471 31.069 32.600 -0.101 0.000 1.189 392 M HN 0.543 nan 8.290 nan 0.000 0.923 393 I N 1.389 121.932 120.570 -0.046 0.000 2.423 393 I HA -0.291 3.879 4.170 0.000 0.000 0.254 393 I C 2.120 178.266 176.117 0.047 0.000 1.151 393 I CA 2.431 63.719 61.300 -0.020 0.000 1.421 393 I CB -0.039 37.982 38.000 0.036 0.000 1.079 393 I HN 0.623 nan 8.210 nan 0.000 0.431 394 D N 0.423 120.824 120.400 0.001 0.000 2.348 394 D HA -0.204 4.436 4.640 0.000 0.000 0.216 394 D C 1.905 178.135 176.300 -0.117 0.000 0.970 394 D CA 0.644 54.639 54.000 -0.009 0.000 0.889 394 D CB -0.236 40.536 40.800 -0.047 0.000 0.912 394 D HN 0.418 nan 8.370 nan 0.000 0.524 395 L N -0.453 120.625 121.223 -0.242 0.000 2.585 395 L HA 0.165 4.505 4.340 0.000 0.000 0.226 395 L C 1.798 178.479 176.870 -0.316 0.000 1.113 395 L CA 0.222 54.732 54.840 -0.550 0.000 0.876 395 L CB -0.067 41.507 42.059 -0.809 0.000 1.072 395 L HN -0.209 nan 8.230 nan 0.000 0.468 396 M N 0.095 119.659 119.600 -0.060 0.000 2.686 396 M HA -0.089 4.391 4.480 0.000 0.000 0.246 396 M C 1.809 178.211 176.300 0.171 0.000 1.096 396 M CA 0.799 56.105 55.300 0.011 0.000 1.076 396 M CB -0.910 31.440 32.600 -0.416 0.000 1.504 396 M HN 0.388 nan 8.290 nan 0.000 0.524 397 K N 0.291 120.857 120.400 0.275 0.000 2.360 397 K HA -0.153 4.167 4.320 0.000 0.000 0.201 397 K C 1.513 178.229 176.600 0.194 0.000 1.046 397 K CA 1.169 57.599 56.287 0.238 0.000 0.945 397 K CB -0.882 31.686 32.500 0.113 0.000 0.750 397 K HN 0.468 nan 8.250 nan 0.000 0.464 398 F N 0.215 120.122 119.950 -0.072 0.000 2.797 398 F HA 0.237 4.764 4.527 0.000 0.000 0.302 398 F C 0.762 176.553 175.800 -0.014 0.000 1.130 398 F CA -0.545 57.438 58.000 -0.028 0.000 1.387 398 F CB 0.150 39.112 39.000 -0.062 0.000 1.107 398 F HN -0.137 nan 8.300 nan 0.000 0.577 399 D N 1.795 122.083 120.400 -0.186 0.000 2.352 399 D HA -0.026 4.614 4.640 0.000 0.000 0.232 399 D C 1.319 177.482 176.300 -0.228 0.000 1.055 399 D CA 0.699 54.487 54.000 -0.354 0.000 0.891 399 D CB 0.019 40.731 40.800 -0.147 0.000 0.897 399 D HN 0.482 nan 8.370 nan 0.000 0.529 400 M N -2.508 116.997 119.600 -0.159 0.000 2.404 400 M HA 0.390 4.870 4.480 0.000 0.000 0.271 400 M C 1.495 177.727 176.300 -0.113 0.000 1.128 400 M CA -0.205 55.029 55.300 -0.111 0.000 0.982 400 M CB 0.155 32.718 32.600 -0.062 0.000 1.445 400 M HN -0.321 nan 8.290 nan 0.000 0.495 401 S N 1.786 117.383 115.700 -0.172 0.000 2.380 401 S HA -0.128 4.342 4.470 0.000 0.000 0.229 401 S C 2.043 176.603 174.600 -0.067 0.000 1.043 401 S CA 2.023 60.153 58.200 -0.117 0.000 1.038 401 S CB -0.979 62.109 63.200 -0.186 0.000 0.872 401 S HN 0.789 nan 8.310 nan 0.000 0.456 402 G N 0.140 108.891 108.800 -0.081 0.000 2.459 402 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 402 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 402 G C 1.766 176.660 174.900 -0.010 0.000 1.183 402 G CA 1.094 46.178 45.100 -0.026 0.000 0.776 402 G HN 0.609 nan 8.290 nan 0.000 0.552 403 C N 1.062 120.340 119.300 -0.037 0.000 2.413 403 C HA 0.107 4.567 4.460 0.000 0.000 0.276 403 C C 3.442 178.432 174.990 -0.001 0.000 1.248 403 C CA 1.774 60.775 59.018 -0.027 0.000 1.742 403 C CB -1.119 26.587 27.740 -0.057 0.000 2.017 403 C HN 0.550 nan 8.230 nan 0.000 0.481 404 A N 0.363 123.168 122.820 -0.026 0.000 1.902 404 A HA 0.101 4.421 4.320 0.000 0.000 0.217 404 A C 2.513 180.102 177.584 0.009 0.000 1.181 404 A CA 2.354 54.370 52.037 -0.034 0.000 0.623 404 A CB -1.244 17.708 19.000 -0.080 0.000 0.818 404 A HN 0.889 nan 8.150 nan 0.000 0.443 405 A N -0.576 122.254 122.820 0.017 0.000 1.883 405 A HA -0.046 4.274 4.320 0.000 0.000 0.217 405 A C 2.252 179.878 177.584 0.070 0.000 1.186 405 A CA 1.895 53.952 52.037 0.033 0.000 0.624 405 A CB -1.066 17.963 19.000 0.049 0.000 0.822 405 A HN 0.410 nan 8.150 nan 0.000 0.444 406 V N 0.099 120.074 119.914 0.101 0.000 2.287 406 V HA -0.276 3.844 4.120 0.000 0.000 0.248 406 V C 2.593 178.788 176.094 0.168 0.000 1.053 406 V CA 2.074 64.489 62.300 0.192 0.000 1.027 406 V CB -0.717 31.226 31.823 0.201 0.000 0.646 406 V HN 0.575 nan 8.190 nan 0.000 0.447 407 L N 0.077 121.364 121.223 0.107 0.000 2.046 407 L HA -0.085 4.255 4.340 0.000 0.000 0.208 407 L C 2.627 179.537 176.870 0.066 0.000 1.077 407 L CA 1.725 56.613 54.840 0.080 0.000 0.747 407 L CB -1.118 41.064 42.059 0.204 0.000 0.896 407 L HN 0.476 nan 8.230 nan 0.000 0.432 408 G N -1.062 107.815 108.800 0.129 0.000 2.422 408 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 408 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 408 G C 1.815 176.749 174.900 0.056 0.000 1.146 408 G CA 0.787 45.953 45.100 0.109 0.000 0.769 408 G HN 0.466 nan 8.290 nan 0.000 0.547 409 C N 1.006 120.330 119.300 0.040 0.000 2.429 409 C HA 0.146 4.606 4.460 0.000 0.000 0.277 409 C C 3.440 178.407 174.990 -0.038 0.000 1.262 409 C CA 1.614 60.670 59.018 0.063 0.000 1.733 409 C CB -1.099 26.760 27.740 0.200 0.000 2.010 409 C HN 0.557 nan 8.230 nan 0.000 0.483 410 A N -0.823 121.769 122.820 -0.381 0.000 1.917 410 A HA -0.235 4.085 4.320 0.000 0.000 0.219 410 A C 2.064 179.415 177.584 -0.390 0.000 1.182 410 A CA 2.117 53.581 52.037 -0.955 0.000 0.633 410 A CB -1.320 16.949 19.000 -1.218 0.000 0.819 410 A HN 0.856 nan 8.150 nan 0.000 0.448 411 Y N 0.139 120.265 120.300 -0.290 0.000 2.128 411 Y HA -0.299 4.251 4.550 0.000 0.000 0.284 411 Y C 2.566 178.423 175.900 -0.071 0.000 1.154 411 Y CA 1.671 59.666 58.100 -0.176 0.000 1.149 411 Y CB -0.844 37.512 38.460 -0.173 0.000 0.976 411 Y HN 0.379 nan 8.280 nan 0.000 0.505 412 C N -0.850 118.375 119.300 -0.125 0.000 2.436 412 C HA -0.147 4.313 4.460 0.000 0.000 0.277 412 C C 2.815 177.699 174.990 -0.176 0.000 1.241 412 C CA 1.110 60.064 59.018 -0.106 0.000 1.721 412 C CB -1.253 26.550 27.740 0.104 0.000 2.043 412 C HN 0.511 nan 8.230 nan 0.000 0.472 413 V N 1.410 121.230 119.914 -0.157 0.000 2.287 413 V HA -0.134 3.986 4.120 0.000 0.000 0.248 413 V C 2.658 178.488 176.094 -0.441 0.000 1.053 413 V CA 2.471 64.613 62.300 -0.263 0.000 1.027 413 V CB -1.518 30.227 31.823 -0.130 0.000 0.646 413 V HN 0.680 nan 8.190 nan 0.000 0.447 414 G N -1.057 107.539 108.800 -0.340 0.000 2.448 414 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 414 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 414 G C 1.641 176.422 174.900 -0.199 0.000 1.127 414 G CA 1.504 46.485 45.100 -0.198 0.000 0.766 414 G HN 0.502 nan 8.290 nan 0.000 0.552 415 T N 0.801 115.150 114.554 -0.341 0.000 2.901 415 T HA 0.113 4.463 4.350 0.000 0.000 0.252 415 T C 2.305 176.905 174.700 -0.167 0.000 1.035 415 T CA 0.324 62.237 62.100 -0.311 0.000 1.142 415 T CB -0.103 68.428 68.868 -0.561 0.000 0.869 415 T HN 0.123 nan 8.240 nan 0.000 0.442 416 L N 0.427 121.557 121.223 -0.155 0.000 2.395 416 L HA 0.173 4.513 4.340 0.000 0.000 0.218 416 L C 0.369 177.202 176.870 -0.062 0.000 1.130 416 L CA 0.334 55.126 54.840 -0.080 0.000 0.826 416 L CB -0.461 41.574 42.059 -0.042 0.000 0.941 416 L HN 0.245 nan 8.230 nan 0.000 0.451 417 K N 0.347 120.685 120.400 -0.102 0.000 4.007 417 K HA -0.154 4.166 4.320 0.000 0.000 0.279 417 K C -2.192 174.451 176.600 0.072 0.000 0.919 417 K CA -0.309 55.992 56.287 0.023 0.000 0.800 417 K CB -1.332 31.244 32.500 0.128 0.000 1.572 417 K HN 0.247 nan 8.250 nan 0.000 0.443 418 P HA 0.027 nan 4.420 nan 0.000 0.272 418 P C -0.241 177.159 177.300 0.165 0.000 1.230 418 P CA 0.153 63.282 63.100 0.050 0.000 0.788 418 P CB 0.719 32.413 31.700 -0.010 0.000 0.949 419 E N 0.610 120.871 120.200 0.101 0.000 2.227 419 E HA 0.206 4.556 4.350 0.000 0.000 0.268 419 E C 0.219 176.864 176.600 0.074 0.000 0.990 419 E CA -0.688 55.767 56.400 0.092 0.000 0.856 419 E CB 0.351 30.082 29.700 0.051 0.000 1.159 419 E HN 0.349 nan 8.360 nan 0.000 0.401 420 N N -1.011 117.721 118.700 0.054 0.000 2.753 420 N HA -0.164 4.576 4.740 0.000 0.000 0.251 420 N C -0.772 174.762 175.510 0.041 0.000 1.097 420 N CA 1.203 54.272 53.050 0.032 0.000 0.786 420 N CB -1.847 36.651 38.487 0.019 0.000 1.137 420 N HN 0.286 nan 8.380 nan 0.000 0.566 421 V N -2.711 117.252 119.914 0.081 0.000 2.735 421 V HA 0.690 4.810 4.120 0.000 0.000 0.310 421 V C 0.101 176.258 176.094 0.105 0.000 1.061 421 V CA -0.945 61.409 62.300 0.090 0.000 0.913 421 V CB 2.913 34.797 31.823 0.102 0.000 1.005 421 V HN 0.153 nan 8.190 nan 0.000 0.428 422 E N 3.092 123.328 120.200 0.059 0.000 2.165 422 E HA 0.698 5.048 4.350 0.000 0.000 0.266 422 E C -1.550 175.040 176.600 -0.017 0.000 0.889 422 E CA -0.769 55.637 56.400 0.010 0.000 0.756 422 E CB 1.740 31.436 29.700 -0.007 0.000 1.131 422 E HN 0.806 nan 8.360 nan 0.000 0.411 423 I N 4.138 124.670 120.570 -0.063 0.000 2.465 423 I HA 0.268 4.438 4.170 0.000 0.000 0.291 423 I C -0.382 175.453 176.117 -0.471 0.000 1.014 423 I CA -0.763 60.393 61.300 -0.241 0.000 1.093 423 I CB 1.565 39.378 38.000 -0.311 0.000 1.267 423 I HN 0.461 nan 8.210 nan 0.000 0.431 424 H N 6.140 125.088 119.070 -0.204 0.000 2.488 424 H HA 0.405 4.961 4.556 0.000 0.000 0.322 424 H C -1.223 173.952 175.328 -0.256 0.000 1.078 424 H CA -0.404 55.627 56.048 -0.029 0.000 1.260 424 H CB 1.333 31.160 29.762 0.108 0.000 1.425 424 H HN 0.336 nan 8.280 nan 0.000 0.471 425 F N 3.736 123.873 119.950 0.311 0.000 2.388 425 F HA 0.353 4.880 4.527 0.000 0.000 0.358 425 F C 0.023 175.919 175.800 0.161 0.000 1.122 425 F CA -0.583 57.541 58.000 0.205 0.000 1.056 425 F CB 1.020 40.126 39.000 0.177 0.000 1.155 425 F HN 0.161 nan 8.300 nan 0.000 0.461 426 L N 2.715 124.047 121.223 0.181 0.000 2.386 426 L HA 0.702 5.042 4.340 0.000 0.000 0.271 426 L C -0.349 176.398 176.870 -0.205 0.000 0.993 426 L CA -0.680 54.143 54.840 -0.028 0.000 0.819 426 L CB 2.254 44.319 42.059 0.010 0.000 1.294 426 L HN 0.547 nan 8.230 nan 0.000 0.414 427 S N 1.548 116.941 115.700 -0.511 0.000 2.572 427 S HA 0.701 5.171 4.470 0.000 0.000 0.274 427 S C -0.779 173.212 174.600 -1.015 0.000 1.150 427 S CA -0.438 57.418 58.200 -0.573 0.000 0.944 427 S CB 1.742 64.782 63.200 -0.267 0.000 1.071 427 S HN 0.683 nan 8.310 nan 0.000 0.479 428 A N 4.524 126.737 122.820 -1.012 0.000 2.527 428 A HA 0.583 4.903 4.320 0.000 0.000 0.313 428 A C -0.203 177.083 177.584 -0.496 0.000 1.410 428 A CA -0.357 50.977 52.037 -1.172 0.000 1.060 428 A CB -0.338 17.811 19.000 -1.419 0.000 1.137 428 A HN 0.759 nan 8.150 nan 0.000 0.542 429 V N 2.623 122.467 119.914 -0.116 0.000 2.465 429 V HA 0.520 4.640 4.120 0.000 0.000 0.279 429 V C 0.538 176.792 176.094 0.267 0.000 1.045 429 V CA -0.151 62.187 62.300 0.063 0.000 0.938 429 V CB 0.032 31.864 31.823 0.015 0.000 0.986 429 V HN 1.235 nan 8.190 nan 0.000 0.467 430 C N 2.246 121.659 119.300 0.188 0.000 3.272 430 C HA 0.770 5.230 4.460 0.000 0.000 0.363 430 C C -0.950 174.105 174.990 0.108 0.000 1.514 430 C CA -0.894 58.216 59.018 0.153 0.000 1.185 430 C CB 1.627 29.456 27.740 0.149 0.000 1.716 430 C HN 0.870 nan 8.230 nan 0.000 0.440 431 E N 0.806 121.075 120.200 0.116 0.000 2.234 431 E HA 0.438 4.788 4.350 0.000 0.000 0.266 431 E C -1.494 175.176 176.600 0.117 0.000 0.877 431 E CA -0.279 56.207 56.400 0.143 0.000 0.758 431 E CB 1.460 31.296 29.700 0.226 0.000 1.170 431 E HN 0.633 nan 8.360 nan 0.000 0.415 432 N N 5.082 123.843 118.700 0.102 0.000 2.558 432 N HA 0.214 4.954 4.740 0.000 0.000 0.233 432 N C -1.089 174.489 175.510 0.113 0.000 1.038 432 N CA -0.047 53.056 53.050 0.089 0.000 0.934 432 N CB 0.352 38.871 38.487 0.054 0.000 1.175 432 N HN 0.429 nan 8.380 nan 0.000 0.512 433 M N 1.394 121.066 119.600 0.119 0.000 2.796 433 M HA 0.482 4.962 4.480 0.000 0.000 0.303 433 M C -0.650 175.660 176.300 0.017 0.000 1.240 433 M CA -1.047 54.312 55.300 0.099 0.000 0.831 433 M CB 1.639 34.302 32.600 0.106 0.000 1.750 433 M HN -0.062 nan 8.290 nan 0.000 0.484 434 V N 0.677 120.553 119.914 -0.063 0.000 2.417 434 V HA 0.729 4.849 4.120 0.000 0.000 0.291 434 V C -0.157 175.847 176.094 -0.150 0.000 1.024 434 V CA -0.243 61.906 62.300 -0.253 0.000 0.861 434 V CB 1.487 33.087 31.823 -0.370 0.000 0.985 434 V HN 0.962 nan 8.190 nan 0.000 0.436 435 S N 3.151 118.792 115.700 -0.098 0.000 2.587 435 S HA 0.329 4.799 4.470 0.000 0.000 0.269 435 S C 0.587 175.282 174.600 0.158 0.000 1.154 435 S CA -0.214 58.002 58.200 0.027 0.000 0.824 435 S CB 1.710 64.931 63.200 0.035 0.000 1.118 435 S HN 0.855 nan 8.310 nan 0.000 0.462 436 K N 1.581 122.056 120.400 0.125 0.000 2.281 436 K HA -0.028 4.292 4.320 0.000 0.000 0.203 436 K C 0.787 177.460 176.600 0.122 0.000 1.046 436 K CA 2.046 58.413 56.287 0.133 0.000 0.938 436 K CB -0.602 31.941 32.500 0.072 0.000 0.737 436 K HN 0.551 nan 8.250 nan 0.000 0.458 437 N N 0.407 119.173 118.700 0.110 0.000 2.280 437 N HA 0.049 4.789 4.740 0.000 0.000 0.192 437 N C -0.613 174.981 175.510 0.139 0.000 1.109 437 N CA -0.341 52.765 53.050 0.094 0.000 0.855 437 N CB 0.621 39.139 38.487 0.052 0.000 0.974 437 N HN 0.039 nan 8.380 nan 0.000 0.482 438 S N 0.981 116.816 115.700 0.226 0.000 2.585 438 S HA 0.029 4.499 4.470 0.000 0.000 0.273 438 S C -0.194 174.619 174.600 0.354 0.000 1.339 438 S CA -0.614 57.773 58.200 0.312 0.000 1.028 438 S CB 0.172 63.602 63.200 0.384 0.000 0.906 438 S HN 0.284 nan 8.310 nan 0.000 0.528 439 Y N 1.214 121.579 120.300 0.109 0.000 2.457 439 Y HA 0.535 5.085 4.550 0.000 0.000 0.341 439 Y C 0.101 176.057 175.900 0.094 0.000 1.240 439 Y CA -1.158 56.985 58.100 0.072 0.000 1.437 439 Y CB 0.114 38.604 38.460 0.049 0.000 1.328 439 Y HN 0.455 nan 8.280 nan 0.000 0.588 440 R N 2.784 123.223 120.500 -0.102 0.000 2.720 440 R HA 0.494 4.834 4.340 0.000 0.000 0.272 440 R C -2.622 173.499 176.300 -0.299 0.000 0.991 440 R CA -2.227 53.723 56.100 -0.250 0.000 1.010 440 R CB 0.611 30.761 30.300 -0.250 0.000 1.141 440 R HN 0.470 nan 8.270 nan 0.000 0.494 441 P HA -0.017 nan 4.420 nan 0.000 0.265 441 P C 0.513 177.734 177.300 -0.131 0.000 1.193 441 P CA 0.842 63.828 63.100 -0.189 0.000 0.765 441 P CB 0.706 32.329 31.700 -0.129 0.000 0.823 442 G N 2.225 110.972 108.800 -0.088 0.000 2.279 442 G HA2 -0.189 3.771 3.960 0.000 0.000 0.223 442 G HA3 -0.189 3.771 3.960 0.000 0.000 0.223 442 G C -0.075 174.807 174.900 -0.029 0.000 1.015 442 G CA -0.267 44.802 45.100 -0.051 0.000 0.621 442 G HN 0.507 nan 8.290 nan 0.000 0.506 443 D N 0.780 121.162 120.400 -0.030 0.000 2.506 443 D HA 0.386 5.026 4.640 0.000 0.000 0.234 443 D C 0.744 177.081 176.300 0.062 0.000 1.143 443 D CA 0.538 54.551 54.000 0.021 0.000 0.871 443 D CB 0.664 41.506 40.800 0.070 0.000 1.190 443 D HN 0.402 nan 8.370 nan 0.000 0.459 444 I N 3.221 123.828 120.570 0.062 0.000 2.354 444 I HA 0.338 4.508 4.170 0.000 0.000 0.292 444 I C 0.240 176.415 176.117 0.098 0.000 0.989 444 I CA -0.673 60.679 61.300 0.087 0.000 1.188 444 I CB 0.808 38.854 38.000 0.076 0.000 1.342 444 I HN 0.212 nan 8.210 nan 0.000 0.457 445 I N 1.853 122.497 120.570 0.124 0.000 2.892 445 I HA 0.639 4.809 4.170 0.000 0.000 0.306 445 I C -0.857 175.334 176.117 0.124 0.000 1.078 445 I CA -0.522 60.848 61.300 0.117 0.000 1.032 445 I CB 2.498 40.576 38.000 0.129 0.000 1.229 445 I HN 0.280 nan 8.210 nan 0.000 0.435 446 T N 3.220 117.837 114.554 0.105 0.000 2.791 446 T HA 0.664 5.014 4.350 0.000 0.000 0.288 446 T C 0.194 174.967 174.700 0.122 0.000 0.999 446 T CA -0.427 61.740 62.100 0.112 0.000 0.952 446 T CB 1.336 70.253 68.868 0.082 0.000 0.938 446 T HN 0.844 nan 8.240 nan 0.000 0.444 447 A N 2.368 125.291 122.820 0.171 0.000 2.386 447 A HA 0.442 4.762 4.320 0.000 0.000 0.246 447 A C 1.704 179.376 177.584 0.147 0.000 1.089 447 A CA -0.180 51.966 52.037 0.181 0.000 0.790 447 A CB -0.008 19.191 19.000 0.332 0.000 1.042 447 A HN 0.976 nan 8.150 nan 0.000 0.497 448 S N 0.531 116.309 115.700 0.130 0.000 2.465 448 S HA -0.184 4.286 4.470 0.000 0.000 0.241 448 S C 0.965 175.616 174.600 0.086 0.000 1.000 448 S CA 1.280 59.539 58.200 0.098 0.000 0.964 448 S CB -0.562 62.693 63.200 0.091 0.000 0.763 448 S HN 0.913 nan 8.310 nan 0.000 0.512 449 N N 0.935 119.703 118.700 0.114 0.000 2.322 449 N HA 0.253 4.993 4.740 0.000 0.000 0.194 449 N C 1.189 176.717 175.510 0.030 0.000 1.126 449 N CA 0.538 53.622 53.050 0.057 0.000 0.845 449 N CB -0.316 38.195 38.487 0.039 0.000 0.976 449 N HN 0.538 nan 8.380 nan 0.000 0.475 450 G N 0.090 108.924 108.800 0.056 0.000 2.225 450 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 450 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 450 G C -0.158 174.766 174.900 0.040 0.000 0.988 450 G CA 0.106 45.229 45.100 0.039 0.000 0.625 450 G HN 0.453 nan 8.290 nan 0.000 0.527 451 K N 2.380 122.806 120.400 0.043 0.000 2.416 451 K HA 0.379 4.699 4.320 0.000 0.000 0.283 451 K C 0.857 177.526 176.600 0.116 0.000 1.037 451 K CA 0.738 57.043 56.287 0.031 0.000 0.995 451 K CB 0.430 32.881 32.500 -0.082 0.000 0.938 451 K HN 0.424 nan 8.250 nan 0.000 0.475 452 T N 0.930 115.539 114.554 0.092 0.000 2.817 452 T HA 0.449 4.799 4.350 0.000 0.000 0.293 452 T C 0.254 175.053 174.700 0.165 0.000 0.964 452 T CA -0.718 61.455 62.100 0.122 0.000 1.085 452 T CB 0.361 69.286 68.868 0.095 0.000 0.921 452 T HN 0.327 nan 8.240 nan 0.000 0.502 453 I N 2.242 122.934 120.570 0.204 0.000 2.389 453 I HA 0.320 4.490 4.170 0.000 0.000 0.288 453 I C 0.327 176.559 176.117 0.192 0.000 0.999 453 I CA -0.866 60.589 61.300 0.258 0.000 1.129 453 I CB 1.912 40.127 38.000 0.358 0.000 1.288 453 I HN 0.735 nan 8.210 nan 0.000 0.444 454 E N 5.916 126.220 120.200 0.174 0.000 2.180 454 E HA 0.245 4.595 4.350 0.000 0.000 0.283 454 E C -0.983 175.677 176.600 0.101 0.000 1.061 454 E CA -0.558 55.918 56.400 0.128 0.000 0.861 454 E CB 1.026 30.801 29.700 0.125 0.000 1.056 454 E HN 0.378 nan 8.360 nan 0.000 0.407 455 V N 5.360 125.319 119.914 0.076 0.000 2.415 455 V HA 0.131 4.251 4.120 0.000 0.000 0.267 455 V C 1.219 177.300 176.094 -0.021 0.000 1.042 455 V CA 0.652 62.969 62.300 0.029 0.000 1.000 455 V CB 1.014 32.844 31.823 0.013 0.000 1.015 455 V HN 0.945 nan 8.190 nan 0.000 0.478 456 G N 3.826 112.609 108.800 -0.027 0.000 2.662 456 G HA2 0.015 3.975 3.960 0.000 0.000 0.212 456 G HA3 0.015 3.975 3.960 0.000 0.000 0.212 456 G C 0.564 175.428 174.900 -0.060 0.000 1.141 456 G CA 0.099 45.179 45.100 -0.034 0.000 0.797 456 G HN 0.601 nan 8.290 nan 0.000 0.531 457 N N -0.229 118.423 118.700 -0.080 0.000 2.648 457 N HA 0.028 4.768 4.740 0.000 0.000 0.272 457 N C 1.050 176.498 175.510 -0.102 0.000 1.118 457 N CA 0.362 53.361 53.050 -0.085 0.000 0.973 457 N CB 1.214 39.666 38.487 -0.057 0.000 1.565 457 N HN -0.018 nan 8.380 nan 0.000 0.542 458 T N -0.769 113.682 114.554 -0.173 0.000 3.025 458 T HA -0.100 4.250 4.350 0.000 0.000 0.270 458 T C 1.000 175.726 174.700 0.043 0.000 1.126 458 T CA 1.118 63.090 62.100 -0.212 0.000 1.105 458 T CB 0.083 68.716 68.868 -0.392 0.000 0.884 458 T HN 0.342 nan 8.240 nan 0.000 0.522 459 D N 1.625 122.023 120.400 -0.003 0.000 2.347 459 D HA 0.225 4.865 4.640 0.000 0.000 0.213 459 D C 1.259 177.561 176.300 0.004 0.000 0.985 459 D CA 0.296 54.299 54.000 0.006 0.000 0.879 459 D CB -0.302 40.489 40.800 -0.015 0.000 0.919 459 D HN 0.555 nan 8.370 nan 0.000 0.526 460 A N 1.057 123.873 122.820 -0.007 0.000 3.197 460 A HA 0.121 4.441 4.320 0.000 0.000 0.263 460 A C 1.450 179.019 177.584 -0.025 0.000 1.524 460 A CA -0.288 51.726 52.037 -0.039 0.000 1.176 460 A CB -0.321 18.624 19.000 -0.091 0.000 1.096 460 A HN 0.163 nan 8.150 nan 0.000 0.655 461 E N 0.201 120.421 120.200 0.033 0.000 2.216 461 E HA -0.063 4.287 4.350 0.000 0.000 0.192 461 E C 1.518 178.114 176.600 -0.008 0.000 0.988 461 E CA 1.302 57.737 56.400 0.058 0.000 0.834 461 E CB -0.901 28.858 29.700 0.098 0.000 0.772 461 E HN 0.373 nan 8.360 nan 0.000 0.479 462 G N 2.770 111.557 108.800 -0.022 0.000 2.421 462 G HA2 -0.348 3.612 3.960 0.000 0.000 0.216 462 G HA3 -0.348 3.612 3.960 0.000 0.000 0.216 462 G C 1.871 176.751 174.900 -0.033 0.000 1.171 462 G CA 1.438 46.523 45.100 -0.024 0.000 0.775 462 G HN 0.471 nan 8.290 nan 0.000 0.543 463 R N 0.319 120.780 120.500 -0.066 0.000 2.152 463 R HA 0.109 4.449 4.340 0.000 0.000 0.232 463 R C 2.301 178.578 176.300 -0.039 0.000 1.117 463 R CA 1.082 57.144 56.100 -0.064 0.000 0.981 463 R CB -0.636 29.548 30.300 -0.193 0.000 0.870 463 R HN 0.390 nan 8.270 nan 0.000 0.451 464 L N 1.699 122.870 121.223 -0.087 0.000 2.027 464 L HA -0.119 4.221 4.340 0.000 0.000 0.206 464 L C 2.873 179.733 176.870 -0.016 0.000 1.074 464 L CA 2.000 56.822 54.840 -0.030 0.000 0.745 464 L CB -0.892 41.158 42.059 -0.014 0.000 0.898 464 L HN 0.453 nan 8.230 nan 0.000 0.433 465 T N -1.921 112.631 114.554 -0.004 0.000 2.777 465 T HA -0.126 4.224 4.350 0.000 0.000 0.266 465 T C 1.887 176.526 174.700 -0.102 0.000 1.040 465 T CA 0.836 62.929 62.100 -0.012 0.000 1.141 465 T CB -0.551 68.306 68.868 -0.018 0.000 0.868 465 T HN 0.182 nan 8.240 nan 0.000 0.444 466 L N 1.060 122.238 121.223 -0.075 0.000 2.141 466 L HA 0.059 4.399 4.340 0.000 0.000 0.209 466 L C 3.308 180.120 176.870 -0.097 0.000 1.094 466 L CA 0.976 55.782 54.840 -0.057 0.000 0.763 466 L CB -0.803 41.260 42.059 0.007 0.000 0.908 466 L HN 0.395 nan 8.230 nan 0.000 0.437 467 A N 0.160 122.851 122.820 -0.215 0.000 1.851 467 A HA -0.274 4.046 4.320 0.000 0.000 0.216 467 A C 2.015 179.427 177.584 -0.287 0.000 1.195 467 A CA 2.195 53.885 52.037 -0.579 0.000 0.622 467 A CB -0.687 17.607 19.000 -1.176 0.000 0.831 467 A HN 0.351 nan 8.150 nan 0.000 0.444 468 D N -0.246 120.071 120.400 -0.138 0.000 2.178 468 D HA -0.055 4.585 4.640 0.000 0.000 0.201 468 D C 2.194 178.552 176.300 0.098 0.000 0.980 468 D CA 1.412 55.427 54.000 0.026 0.000 0.842 468 D CB -0.315 40.553 40.800 0.113 0.000 0.948 468 D HN 0.441 nan 8.370 nan 0.000 0.472 469 A N 0.596 123.467 122.820 0.084 0.000 1.930 469 A HA -0.091 4.229 4.320 0.000 0.000 0.217 469 A C 2.404 180.109 177.584 0.201 0.000 1.175 469 A CA 0.713 52.876 52.037 0.210 0.000 0.627 469 A CB -0.627 18.390 19.000 0.029 0.000 0.815 469 A HN 0.186 nan 8.150 nan 0.000 0.443 470 L N -0.562 120.718 121.223 0.096 0.000 2.056 470 L HA -0.149 4.191 4.340 0.000 0.000 0.207 470 L C 2.519 179.439 176.870 0.084 0.000 1.078 470 L CA 0.985 55.871 54.840 0.075 0.000 0.749 470 L CB -0.633 41.410 42.059 -0.025 0.000 0.901 470 L HN 0.231 nan 8.230 nan 0.000 0.433 471 V N -0.791 119.185 119.914 0.103 0.000 2.287 471 V HA -0.363 3.757 4.120 0.000 0.000 0.248 471 V C 2.254 178.394 176.094 0.077 0.000 1.053 471 V CA 2.077 64.434 62.300 0.094 0.000 1.027 471 V CB -0.726 31.173 31.823 0.127 0.000 0.646 471 V HN 0.384 nan 8.190 nan 0.000 0.447 472 Y N 1.219 121.508 120.300 -0.019 0.000 2.097 472 Y HA -0.295 4.255 4.550 0.000 0.000 0.282 472 Y C 2.434 178.303 175.900 -0.053 0.000 1.152 472 Y CA 1.953 60.012 58.100 -0.068 0.000 1.136 472 Y CB -0.573 37.806 38.460 -0.135 0.000 0.975 472 Y HN 0.160 nan 8.280 nan 0.000 0.498 473 A N -0.047 122.882 122.820 0.182 0.000 1.883 473 A HA -0.296 4.024 4.320 0.000 0.000 0.217 473 A C 2.203 179.767 177.584 -0.034 0.000 1.186 473 A CA 2.107 54.193 52.037 0.081 0.000 0.624 473 A CB -0.950 18.136 19.000 0.144 0.000 0.822 473 A HN 0.673 nan 8.150 nan 0.000 0.444 474 E N -0.294 119.896 120.200 -0.016 0.000 2.152 474 E HA -0.142 4.208 4.350 0.000 0.000 0.192 474 E C 1.841 178.390 176.600 -0.085 0.000 0.983 474 E CA 1.036 57.417 56.400 -0.032 0.000 0.818 474 E CB -0.095 29.594 29.700 -0.018 0.000 0.758 474 E HN 0.591 nan 8.360 nan 0.000 0.467 475 K N -0.029 120.292 120.400 -0.132 0.000 2.360 475 K HA -0.121 4.199 4.320 0.000 0.000 0.201 475 K C 1.579 178.052 176.600 -0.211 0.000 1.046 475 K CA 0.412 56.594 56.287 -0.175 0.000 0.945 475 K CB 0.082 32.444 32.500 -0.230 0.000 0.750 475 K HN 0.145 nan 8.250 nan 0.000 0.464 476 L N -0.051 121.021 121.223 -0.252 0.000 2.376 476 L HA 0.028 4.368 4.340 0.000 0.000 0.219 476 L C 0.979 177.758 176.870 -0.151 0.000 1.133 476 L CA 1.151 55.833 54.840 -0.264 0.000 0.816 476 L CB -0.796 41.020 42.059 -0.406 0.000 0.933 476 L HN 0.369 nan 8.230 nan 0.000 0.449 477 G N 0.263 109.001 108.800 -0.103 0.000 2.324 477 G HA2 -0.159 3.801 3.960 0.000 0.000 0.292 477 G HA3 -0.159 3.801 3.960 0.000 0.000 0.292 477 G C 0.224 175.102 174.900 -0.037 0.000 1.079 477 G CA 0.300 45.365 45.100 -0.059 0.000 1.026 477 G HN 0.403 nan 8.290 nan 0.000 0.506 478 V N -3.217 116.681 119.914 -0.026 0.000 3.234 478 V HA 0.753 4.873 4.120 0.000 0.000 0.317 478 V C 0.998 177.064 176.094 -0.047 0.000 1.081 478 V CA 0.123 62.423 62.300 0.001 0.000 1.037 478 V CB 1.658 33.517 31.823 0.059 0.000 1.148 478 V HN 0.080 nan 8.190 nan 0.000 0.453 479 D N -0.841 119.482 120.400 -0.128 0.000 2.262 479 D HA 0.123 4.763 4.640 0.000 0.000 0.212 479 D C -0.390 175.652 176.300 -0.430 0.000 0.964 479 D CA 1.595 55.379 54.000 -0.360 0.000 0.875 479 D CB 0.222 40.665 40.800 -0.595 0.000 0.996 479 D HN 0.634 nan 8.370 nan 0.000 0.497 480 Y N -0.002 120.381 120.300 0.138 0.000 2.442 480 Y HA 0.471 5.021 4.550 0.000 0.000 0.344 480 Y C -0.043 175.967 175.900 0.183 0.000 0.976 480 Y CA -0.987 57.221 58.100 0.180 0.000 1.040 480 Y CB 1.677 40.302 38.460 0.274 0.000 1.228 480 Y HN -0.297 nan 8.280 nan 0.000 0.451 481 I N 3.789 124.586 120.570 0.378 0.000 2.362 481 I HA 0.515 4.685 4.170 0.000 0.000 0.289 481 I C -0.970 175.315 176.117 0.279 0.000 0.994 481 I CA -0.977 60.524 61.300 0.334 0.000 1.158 481 I CB 1.382 39.606 38.000 0.374 0.000 1.315 481 I HN 0.225 nan 8.210 nan 0.000 0.451 482 V N 4.937 124.949 119.914 0.163 0.000 2.407 482 V HA 0.259 4.379 4.120 0.000 0.000 0.291 482 V C -0.572 175.576 176.094 0.091 0.000 1.018 482 V CA -0.624 61.677 62.300 0.000 0.000 0.842 482 V CB 1.684 33.377 31.823 -0.216 0.000 0.996 482 V HN 0.854 nan 8.190 nan 0.000 0.426 483 D N 4.150 124.639 120.400 0.148 0.000 2.181 483 D HA 0.664 5.304 4.640 0.000 0.000 0.248 483 D C -0.536 175.846 176.300 0.137 0.000 1.020 483 D CA -0.532 53.589 54.000 0.201 0.000 0.891 483 D CB 2.420 43.430 40.800 0.349 0.000 1.187 483 D HN 0.509 nan 8.370 nan 0.000 0.443 484 I N 0.862 121.497 120.570 0.107 0.000 2.533 484 I HA 0.715 4.885 4.170 0.000 0.000 0.290 484 I C -1.723 174.431 176.117 0.061 0.000 1.056 484 I CA -0.613 60.722 61.300 0.059 0.000 1.057 484 I CB 1.347 39.374 38.000 0.046 0.000 1.240 484 I HN 0.788 nan 8.210 nan 0.000 0.423 485 A N 3.426 126.272 122.820 0.044 0.000 2.566 485 A HA 0.540 4.860 4.320 0.000 0.000 0.297 485 A C -0.459 177.117 177.584 -0.012 0.000 1.059 485 A CA -0.437 51.621 52.037 0.034 0.000 0.691 485 A CB 1.320 20.400 19.000 0.134 0.000 1.282 485 A HN 0.689 nan 8.150 nan 0.000 0.401 486 T N 1.138 115.629 114.554 -0.106 0.000 3.781 486 T HA 0.331 4.681 4.350 0.000 0.000 0.286 486 T C 0.707 175.382 174.700 -0.041 0.000 1.277 486 T CA -0.043 61.968 62.100 -0.149 0.000 1.136 486 T CB -0.299 68.261 68.868 -0.514 0.000 1.202 486 T HN 0.569 nan 8.240 nan 0.000 0.884 487 L N 2.878 124.134 121.223 0.056 0.000 2.200 487 L HA 0.314 4.654 4.340 0.000 0.000 0.200 487 L C 1.116 178.039 176.870 0.089 0.000 1.072 487 L CA 1.172 56.068 54.840 0.095 0.000 0.787 487 L CB 0.106 42.291 42.059 0.210 0.000 0.957 487 L HN 0.837 nan 8.230 nan 0.000 0.459 488 T N -4.461 110.164 114.554 0.118 0.000 2.928 488 T HA 0.499 4.849 4.350 0.000 0.000 0.296 488 T C 0.884 175.672 174.700 0.147 0.000 1.000 488 T CA -0.314 61.857 62.100 0.118 0.000 0.989 488 T CB 1.327 70.265 68.868 0.117 0.000 1.005 488 T HN 0.122 nan 8.240 nan 0.000 0.442 489 G N 1.458 110.346 108.800 0.146 0.000 2.448 489 G HA2 0.014 3.974 3.960 0.000 0.000 0.219 489 G HA3 0.014 3.974 3.960 0.000 0.000 0.219 489 G C 1.657 176.697 174.900 0.233 0.000 1.127 489 G CA 0.651 45.855 45.100 0.173 0.000 0.766 489 G HN 1.190 nan 8.290 nan 0.000 0.552 490 A N 0.728 123.690 122.820 0.236 0.000 2.042 490 A HA -0.145 4.175 4.320 0.000 0.000 0.222 490 A C 2.365 180.113 177.584 0.272 0.000 1.167 490 A CA 2.011 54.225 52.037 0.295 0.000 0.649 490 A CB -0.349 18.753 19.000 0.170 0.000 0.809 490 A HN 0.310 nan 8.150 nan 0.000 0.457 491 M N -0.617 119.103 119.600 0.201 0.000 2.144 491 M HA -0.125 4.355 4.480 0.000 0.000 0.260 491 M C 2.033 178.387 176.300 0.090 0.000 1.067 491 M CA 1.194 56.590 55.300 0.161 0.000 1.095 491 M CB -1.403 31.286 32.600 0.148 0.000 1.365 491 M HN 0.453 nan 8.290 nan 0.000 0.406 492 L N -1.939 119.301 121.223 0.029 0.000 2.191 492 L HA -0.239 4.101 4.340 0.000 0.000 0.212 492 L C 2.069 178.774 176.870 -0.275 0.000 1.103 492 L CA 1.242 55.983 54.840 -0.165 0.000 0.769 492 L CB -0.585 41.279 42.059 -0.324 0.000 0.908 492 L HN 0.248 nan 8.230 nan 0.000 0.438 493 Y N -1.248 119.057 120.300 0.008 0.000 2.448 493 Y HA -0.097 4.453 4.550 0.000 0.000 0.289 493 Y C 2.823 178.720 175.900 -0.004 0.000 1.114 493 Y CA 0.816 58.913 58.100 -0.005 0.000 1.235 493 Y CB 0.006 38.466 38.460 -0.000 0.000 1.045 493 Y HN 0.215 nan 8.280 nan 0.000 0.554 494 S N -0.399 115.389 115.700 0.147 0.000 2.339 494 S HA 0.006 4.476 4.470 0.000 0.000 0.213 494 S C 1.574 176.174 174.600 -0.001 0.000 1.033 494 S CA 0.685 58.935 58.200 0.085 0.000 0.950 494 S CB -0.651 62.627 63.200 0.130 0.000 0.893 494 S HN 0.344 nan 8.310 nan 0.000 0.492 495 L N 1.041 122.268 121.223 0.007 0.000 2.609 495 L HA 0.401 4.741 4.340 0.000 0.000 0.230 495 L C 1.540 178.384 176.870 -0.043 0.000 1.087 495 L CA 0.307 55.118 54.840 -0.048 0.000 0.874 495 L CB -0.362 41.713 42.059 0.026 0.000 1.114 495 L HN 0.750 nan 8.230 nan 0.000 0.488 496 G N 1.068 109.853 108.800 -0.025 0.000 2.527 496 G HA2 -0.333 3.627 3.960 0.000 0.000 0.227 496 G HA3 -0.333 3.627 3.960 0.000 0.000 0.227 496 G C 0.549 175.464 174.900 0.026 0.000 1.291 496 G CA 0.153 45.232 45.100 -0.035 0.000 0.904 496 G HN 0.196 nan 8.290 nan 0.000 0.577 497 T N -3.096 111.490 114.554 0.054 0.000 3.086 497 T HA 0.515 4.865 4.350 0.000 0.000 0.250 497 T C 1.907 176.684 174.700 0.128 0.000 1.074 497 T CA 1.654 63.830 62.100 0.126 0.000 0.988 497 T CB 0.554 69.531 68.868 0.182 0.000 0.988 497 T HN 0.692 nan 8.240 nan 0.000 0.530 498 S N -0.508 115.286 115.700 0.158 0.000 2.527 498 S HA 0.369 4.839 4.470 0.000 0.000 0.227 498 S C -0.415 174.373 174.600 0.313 0.000 1.059 498 S CA -0.431 57.916 58.200 0.245 0.000 0.919 498 S CB 0.131 63.515 63.200 0.306 0.000 0.805 498 S HN 0.613 nan 8.310 nan 0.000 0.500 499 Y N 1.163 121.477 120.300 0.024 0.000 2.364 499 Y HA 0.652 5.202 4.550 0.000 0.000 0.340 499 Y C 0.269 176.161 175.900 -0.013 0.000 0.975 499 Y CA -1.141 56.996 58.100 0.062 0.000 1.089 499 Y CB 1.225 39.734 38.460 0.081 0.000 1.192 499 Y HN 0.126 nan 8.280 nan 0.000 0.454 500 A N 2.139 124.997 122.820 0.063 0.000 2.287 500 A HA 0.665 4.985 4.320 0.000 0.000 0.273 500 A C 0.354 178.003 177.584 0.108 0.000 1.091 500 A CA -0.042 51.976 52.037 -0.032 0.000 0.817 500 A CB 0.158 19.085 19.000 -0.121 0.000 1.069 500 A HN 0.861 nan 8.150 nan 0.000 0.492 501 G N -0.856 107.983 108.800 0.065 0.000 2.348 501 G HA2 0.514 4.474 3.960 0.000 0.000 0.312 501 G HA3 0.514 4.474 3.960 0.000 0.000 0.312 501 G C -0.945 173.902 174.900 -0.089 0.000 1.126 501 G CA -0.240 44.864 45.100 0.006 0.000 0.865 501 G HN 1.177 nan 8.290 nan 0.000 0.474 502 V N 3.130 122.927 119.914 -0.195 0.000 2.495 502 V HA 0.828 4.948 4.120 0.000 0.000 0.298 502 V C -1.129 174.803 176.094 -0.269 0.000 1.031 502 V CA -0.896 61.295 62.300 -0.181 0.000 0.871 502 V CB 0.896 32.618 31.823 -0.168 0.000 0.988 502 V HN 0.556 nan 8.190 nan 0.000 0.432 503 F N 4.240 124.191 119.950 0.002 0.000 2.598 503 F HA 0.996 5.523 4.527 0.000 0.000 0.327 503 F C 0.720 176.389 175.800 -0.218 0.000 1.057 503 F CA -0.123 57.927 58.000 0.083 0.000 0.957 503 F CB 2.487 41.601 39.000 0.190 0.000 1.278 503 F HN 0.781 nan 8.300 nan 0.000 0.484 504 G N 0.305 109.130 108.800 0.041 0.000 2.451 504 G HA2 0.248 4.208 3.960 0.000 0.000 0.292 504 G HA3 0.248 4.208 3.960 0.000 0.000 0.292 504 G C -1.296 173.686 174.900 0.136 0.000 1.427 504 G CA -0.894 44.059 45.100 -0.245 0.000 0.792 504 G HN 0.626 nan 8.290 nan 0.000 0.498 505 N N -0.390 118.472 118.700 0.270 0.000 2.236 505 N HA 0.085 4.825 4.740 0.000 0.000 0.196 505 N C 0.024 175.653 175.510 0.198 0.000 1.114 505 N CA -0.233 53.014 53.050 0.328 0.000 0.859 505 N CB 0.609 39.361 38.487 0.442 0.000 0.982 505 N HN 0.446 nan 8.380 nan 0.000 0.493 506 N N 0.394 119.158 118.700 0.107 0.000 2.454 506 N HA 0.070 4.810 4.740 0.000 0.000 0.291 506 N C -0.434 175.034 175.510 -0.071 0.000 1.079 506 N CA -0.124 52.959 53.050 0.056 0.000 0.893 506 N CB 2.070 40.617 38.487 0.100 0.000 1.512 506 N HN 0.031 nan 8.380 nan 0.000 0.497 507 E N 2.422 122.582 120.200 -0.066 0.000 2.072 507 E HA -0.192 4.158 4.350 0.000 0.000 0.191 507 E C 1.764 178.225 176.600 -0.231 0.000 0.985 507 E CA 2.115 58.394 56.400 -0.203 0.000 0.801 507 E CB 0.265 29.919 29.700 -0.076 0.000 0.750 507 E HN 0.798 nan 8.360 nan 0.000 0.452 508 E N 0.817 120.954 120.200 -0.104 0.000 2.070 508 E HA -0.237 4.113 4.350 0.000 0.000 0.197 508 E C 1.862 178.374 176.600 -0.147 0.000 1.004 508 E CA 1.566 57.916 56.400 -0.083 0.000 0.805 508 E CB -1.027 28.682 29.700 0.016 0.000 0.744 508 E HN 0.224 nan 8.360 nan 0.000 0.451 509 L N -0.050 121.082 121.223 -0.152 0.000 2.046 509 L HA 0.014 4.354 4.340 0.000 0.000 0.208 509 L C 2.529 179.186 176.870 -0.355 0.000 1.077 509 L CA 1.773 56.449 54.840 -0.273 0.000 0.747 509 L CB -0.376 41.564 42.059 -0.197 0.000 0.896 509 L HN 0.433 nan 8.230 nan 0.000 0.432 510 I N -0.061 120.259 120.570 -0.417 0.000 2.163 510 I HA -0.327 3.843 4.170 0.000 0.000 0.243 510 I C 2.173 177.978 176.117 -0.520 0.000 1.085 510 I CA 1.290 62.234 61.300 -0.593 0.000 1.347 510 I CB -0.507 36.891 38.000 -1.004 0.000 1.044 510 I HN 0.381 nan 8.210 nan 0.000 0.408 511 N N 0.911 119.344 118.700 -0.445 0.000 2.104 511 N HA -0.185 4.555 4.740 0.000 0.000 0.190 511 N C 1.758 177.150 175.510 -0.198 0.000 1.024 511 N CA 1.289 54.157 53.050 -0.303 0.000 0.853 511 N CB -0.230 38.121 38.487 -0.226 0.000 1.008 511 N HN 0.391 nan 8.380 nan 0.000 0.424 512 K N 0.545 120.845 120.400 -0.168 0.000 2.032 512 K HA -0.058 4.262 4.320 0.000 0.000 0.209 512 K C 1.942 178.515 176.600 -0.044 0.000 1.048 512 K CA 0.813 57.070 56.287 -0.050 0.000 0.927 512 K CB -0.053 32.470 32.500 0.039 0.000 0.712 512 K HN 0.111 nan 8.250 nan 0.000 0.441 513 I N 1.446 121.880 120.570 -0.226 0.000 2.226 513 I HA -0.256 3.914 4.170 0.000 0.000 0.245 513 I C 2.266 178.283 176.117 -0.166 0.000 1.100 513 I CA 1.524 62.664 61.300 -0.267 0.000 1.374 513 I CB -1.142 36.628 38.000 -0.383 0.000 1.057 513 I HN 0.177 nan 8.210 nan 0.000 0.413 514 L N -0.216 120.895 121.223 -0.187 0.000 2.056 514 L HA -0.223 4.117 4.340 0.000 0.000 0.207 514 L C 2.668 179.487 176.870 -0.085 0.000 1.078 514 L CA 1.059 55.814 54.840 -0.141 0.000 0.749 514 L CB -0.682 41.267 42.059 -0.183 0.000 0.901 514 L HN 0.201 nan 8.230 nan 0.000 0.433 515 Q N 0.224 119.980 119.800 -0.073 0.000 2.096 515 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 515 Q C 2.418 178.412 176.000 -0.010 0.000 0.982 515 Q CA 2.134 57.916 55.803 -0.034 0.000 0.850 515 Q CB -0.359 28.364 28.738 -0.025 0.000 0.901 515 Q HN 0.373 nan 8.270 nan 0.000 0.422 516 S N -0.578 115.125 115.700 0.005 0.000 2.402 516 S HA -0.125 4.346 4.470 0.000 0.000 0.229 516 S C 1.921 176.511 174.600 -0.018 0.000 1.021 516 S CA 0.976 59.192 58.200 0.027 0.000 0.974 516 S CB -0.393 62.859 63.200 0.086 0.000 0.800 516 S HN 0.465 nan 8.310 nan 0.000 0.484 517 S N 1.528 117.199 115.700 -0.049 0.000 2.356 517 S HA -0.144 4.326 4.470 0.000 0.000 0.223 517 S C 1.985 176.546 174.600 -0.064 0.000 1.032 517 S CA 1.314 59.472 58.200 -0.069 0.000 1.005 517 S CB -0.291 62.872 63.200 -0.061 0.000 0.867 517 S HN 0.415 nan 8.310 nan 0.000 0.449 518 K N 0.012 120.388 120.400 -0.041 0.000 2.032 518 K HA -0.122 4.198 4.320 0.000 0.000 0.209 518 K C 2.285 178.874 176.600 -0.019 0.000 1.048 518 K CA 1.940 58.209 56.287 -0.029 0.000 0.927 518 K CB -0.712 31.781 32.500 -0.012 0.000 0.712 518 K HN 0.697 nan 8.250 nan 0.000 0.441 519 T N -1.814 112.742 114.554 0.004 0.000 2.985 519 T HA -0.046 4.304 4.350 0.000 0.000 0.266 519 T C 1.965 176.706 174.700 0.069 0.000 1.076 519 T CA 1.310 63.433 62.100 0.038 0.000 1.135 519 T CB -0.124 68.775 68.868 0.052 0.000 0.890 519 T HN 0.244 nan 8.240 nan 0.000 0.480 520 S N 1.471 117.195 115.700 0.039 0.000 2.496 520 S HA 0.076 4.546 4.470 0.000 0.000 0.224 520 S C 1.055 175.669 174.600 0.023 0.000 0.996 520 S CA 0.163 58.397 58.200 0.056 0.000 0.927 520 S CB -0.633 62.542 63.200 -0.041 0.000 0.774 520 S HN 0.548 nan 8.310 nan 0.000 0.524 521 N N 1.536 120.191 118.700 -0.075 0.000 2.741 521 N HA -0.130 4.610 4.740 0.000 0.000 0.250 521 N C -1.248 174.141 175.510 -0.203 0.000 1.115 521 N CA 0.951 53.872 53.050 -0.216 0.000 0.724 521 N CB -1.330 36.861 38.487 -0.493 0.000 1.090 521 N HN 0.726 nan 8.380 nan 0.000 0.558 522 E N 0.879 120.953 120.200 -0.209 0.000 2.035 522 E HA 0.260 4.610 4.350 0.000 0.000 0.271 522 E C -2.440 174.061 176.600 -0.166 0.000 0.953 522 E CA -1.633 54.573 56.400 -0.324 0.000 0.777 522 E CB 0.917 30.168 29.700 -0.748 0.000 1.104 522 E HN 0.100 nan 8.360 nan 0.000 0.408 523 P HA 0.030 nan 4.420 nan 0.000 0.271 523 P C -0.702 176.503 177.300 -0.159 0.000 1.220 523 P CA -0.032 62.809 63.100 -0.432 0.000 0.768 523 P CB 0.803 31.773 31.700 -1.218 0.000 0.848 524 V N 4.093 123.989 119.914 -0.029 0.000 2.925 524 V HA 0.502 4.622 4.120 0.000 0.000 0.311 524 V C -1.030 175.282 176.094 0.363 0.000 1.104 524 V CA -0.651 61.753 62.300 0.173 0.000 0.954 524 V CB 2.882 34.757 31.823 0.087 0.000 1.022 524 V HN 0.629 nan 8.190 nan 0.000 0.427 525 W N 3.239 124.641 121.300 0.170 0.000 2.819 525 W HA 0.426 5.086 4.660 0.000 0.000 0.337 525 W C -1.552 175.021 176.519 0.090 0.000 1.077 525 W CA -0.828 56.619 57.345 0.170 0.000 1.226 525 W CB 2.093 31.657 29.460 0.173 0.000 1.419 525 W HN 0.737 nan 8.180 nan 0.000 0.502 526 W N 7.502 128.502 121.300 -0.501 0.000 2.345 526 W HA 0.465 5.125 4.660 0.000 0.000 0.308 526 W C -1.327 175.028 176.519 -0.273 0.000 1.273 526 W CA -0.654 56.450 57.345 -0.402 0.000 1.243 526 W CB -0.029 29.178 29.460 -0.421 0.000 1.260 526 W HN 0.161 nan 8.180 nan 0.000 0.509 527 L N 9.211 130.303 121.223 -0.218 0.000 2.330 527 L HA 0.553 4.893 4.340 0.000 0.000 0.271 527 L C -1.753 174.929 176.870 -0.313 0.000 1.013 527 L CA -2.283 52.327 54.840 -0.384 0.000 0.816 527 L CB 2.225 43.928 42.059 -0.593 0.000 1.287 527 L HN 0.265 nan 8.230 nan 0.000 0.435 528 P HA 0.280 nan 4.420 nan 0.000 0.286 528 P C -0.850 176.649 177.300 0.331 0.000 1.261 528 P CA -0.286 62.820 63.100 0.010 0.000 0.821 528 P CB 1.207 32.859 31.700 -0.080 0.000 1.013 529 I N 3.835 124.602 120.570 0.329 0.000 2.281 529 I HA 0.243 4.413 4.170 0.000 0.000 0.293 529 I C 0.637 176.834 176.117 0.133 0.000 1.085 529 I CA -0.521 60.964 61.300 0.308 0.000 1.257 529 I CB 0.045 38.250 38.000 0.342 0.000 1.430 529 I HN 0.123 nan 8.210 nan 0.000 0.489 530 I N 6.746 127.339 120.570 0.039 0.000 2.347 530 I HA 0.063 4.233 4.170 0.000 0.000 0.294 530 I C 1.333 177.323 176.117 -0.211 0.000 1.090 530 I CA -0.126 61.054 61.300 -0.199 0.000 1.314 530 I CB 0.312 37.977 38.000 -0.560 0.000 1.423 530 I HN 0.555 nan 8.210 nan 0.000 0.503 531 N N 4.501 123.137 118.700 -0.107 0.000 2.289 531 N HA -0.216 4.524 4.740 0.000 0.000 0.184 531 N C 1.634 177.102 175.510 -0.071 0.000 1.016 531 N CA 0.944 53.966 53.050 -0.046 0.000 0.872 531 N CB 0.003 38.484 38.487 -0.010 0.000 0.973 531 N HN 0.628 nan 8.380 nan 0.000 0.433 532 E N 0.444 120.539 120.200 -0.175 0.000 2.219 532 E HA -0.190 4.160 4.350 0.000 0.000 0.198 532 E C 1.061 177.694 176.600 0.055 0.000 0.998 532 E CA 1.189 57.523 56.400 -0.110 0.000 0.818 532 E CB -0.160 29.434 29.700 -0.177 0.000 0.741 532 E HN 0.590 nan 8.360 nan 0.000 0.477 533 Y N -1.271 119.058 120.300 0.049 0.000 2.544 533 Y HA 0.033 4.583 4.550 0.000 0.000 0.286 533 Y C 2.218 178.148 175.900 0.051 0.000 1.141 533 Y CA -0.081 58.048 58.100 0.049 0.000 1.299 533 Y CB 0.118 38.613 38.460 0.058 0.000 1.030 533 Y HN -0.016 nan 8.280 nan 0.000 0.543 534 R N 2.020 122.621 120.500 0.167 0.000 2.117 534 R HA -0.198 4.142 4.340 0.000 0.000 0.243 534 R C 2.133 178.492 176.300 0.100 0.000 1.143 534 R CA 1.655 57.825 56.100 0.117 0.000 0.968 534 R CB -0.864 29.475 30.300 0.066 0.000 0.863 534 R HN 0.259 nan 8.270 nan 0.000 0.444 535 A N -0.633 122.242 122.820 0.090 0.000 2.070 535 A HA -0.128 4.192 4.320 0.000 0.000 0.220 535 A C 1.965 179.589 177.584 0.068 0.000 1.159 535 A CA 1.864 53.940 52.037 0.065 0.000 0.656 535 A CB -1.013 18.020 19.000 0.056 0.000 0.800 535 A HN 0.624 nan 8.150 nan 0.000 0.453 536 T N -2.590 112.017 114.554 0.088 0.000 3.160 536 T HA 0.211 4.561 4.350 0.000 0.000 0.257 536 T C 1.190 175.935 174.700 0.075 0.000 1.147 536 T CA 0.665 62.806 62.100 0.069 0.000 1.064 536 T CB -0.306 68.597 68.868 0.058 0.000 0.949 536 T HN 0.323 nan 8.240 nan 0.000 0.526 537 L N 0.367 121.647 121.223 0.095 0.000 2.607 537 L HA 0.316 4.656 4.340 0.000 0.000 0.228 537 L C 0.207 177.133 176.870 0.094 0.000 1.123 537 L CA -0.408 54.503 54.840 0.117 0.000 0.890 537 L CB -0.223 41.936 42.059 0.168 0.000 1.103 537 L HN 0.111 nan 8.230 nan 0.000 0.468 538 N N 1.358 120.094 118.700 0.061 0.000 2.400 538 N HA -0.009 4.731 4.740 0.000 0.000 0.267 538 N C 0.081 175.610 175.510 0.031 0.000 1.208 538 N CA 0.274 53.346 53.050 0.036 0.000 0.951 538 N CB 0.822 39.320 38.487 0.018 0.000 1.227 538 N HN -0.023 nan 8.380 nan 0.000 0.488 539 S N 1.457 117.182 115.700 0.043 0.000 2.584 539 S HA 0.129 4.599 4.470 0.000 0.000 0.273 539 S C 1.356 175.947 174.600 -0.016 0.000 1.311 539 S CA -0.516 57.711 58.200 0.046 0.000 1.034 539 S CB 1.037 64.292 63.200 0.091 0.000 0.939 539 S HN 0.483 nan 8.310 nan 0.000 0.513 540 K N 2.918 123.279 120.400 -0.065 0.000 2.217 540 K HA 0.051 4.371 4.320 0.000 0.000 0.202 540 K C 0.586 176.906 176.600 -0.466 0.000 1.051 540 K CA 1.752 57.866 56.287 -0.288 0.000 0.952 540 K CB -0.252 32.009 32.500 -0.398 0.000 0.736 540 K HN 0.786 nan 8.250 nan 0.000 0.453 541 Y N -1.275 119.039 120.300 0.023 0.000 2.673 541 Y HA 0.463 5.013 4.550 0.000 0.000 0.278 541 Y C 0.906 176.823 175.900 0.029 0.000 1.127 541 Y CA 0.024 58.137 58.100 0.022 0.000 1.261 541 Y CB -0.192 38.280 38.460 0.020 0.000 1.412 541 Y HN -0.003 nan 8.280 nan 0.000 0.496 542 A N 0.233 123.162 122.820 0.182 0.000 2.246 542 A HA 0.214 4.534 4.320 0.000 0.000 0.291 542 A C 0.711 178.345 177.584 0.085 0.000 1.103 542 A CA -0.011 52.104 52.037 0.131 0.000 0.844 542 A CB 0.053 19.139 19.000 0.143 0.000 1.136 542 A HN 0.269 nan 8.150 nan 0.000 0.500 543 D N -0.796 119.647 120.400 0.071 0.000 2.178 543 D HA 0.022 4.662 4.640 0.000 0.000 0.201 543 D C 0.284 176.607 176.300 0.038 0.000 0.980 543 D CA 1.662 55.682 54.000 0.033 0.000 0.842 543 D CB 0.085 40.888 40.800 0.005 0.000 0.948 543 D HN 0.415 nan 8.370 nan 0.000 0.472 544 I N -0.261 120.366 120.570 0.094 0.000 2.841 544 I HA 0.117 4.287 4.170 0.000 0.000 0.298 544 I C -1.330 174.916 176.117 0.215 0.000 1.304 544 I CA -0.761 60.620 61.300 0.135 0.000 1.019 544 I CB 2.014 40.080 38.000 0.110 0.000 1.282 544 I HN -0.326 nan 8.210 nan 0.000 0.432 545 N N 4.839 123.663 118.700 0.206 0.000 2.530 545 N HA 0.119 4.859 4.740 0.000 0.000 0.277 545 N C 0.295 175.968 175.510 0.273 0.000 1.168 545 N CA -0.095 53.071 53.050 0.193 0.000 0.979 545 N CB 1.635 40.198 38.487 0.126 0.000 1.141 545 N HN 0.669 nan 8.380 nan 0.000 0.459 546 Q N 1.975 121.837 119.800 0.104 0.000 2.137 546 Q HA -0.015 4.325 4.340 0.000 0.000 0.198 546 Q C 0.213 176.078 176.000 -0.226 0.000 0.960 546 Q CA 1.047 56.716 55.803 -0.223 0.000 0.847 546 Q CB 0.209 28.823 28.738 -0.207 0.000 0.915 546 Q HN 0.731 nan 8.270 nan 0.000 0.448 547 I N -2.541 117.989 120.570 -0.067 0.000 2.892 547 I HA 0.486 4.656 4.170 0.000 0.000 0.306 547 I C -0.332 175.789 176.117 0.007 0.000 1.078 547 I CA -1.238 60.033 61.300 -0.048 0.000 1.032 547 I CB 2.065 40.030 38.000 -0.058 0.000 1.229 547 I HN -0.205 nan 8.210 nan 0.000 0.435 548 S N 1.591 117.295 115.700 0.006 0.000 2.576 548 S HA 0.218 4.688 4.470 0.000 0.000 0.276 548 S C 1.130 175.724 174.600 -0.010 0.000 1.339 548 S CA 0.100 58.304 58.200 0.007 0.000 1.039 548 S CB 0.839 64.031 63.200 -0.013 0.000 0.902 548 S HN 0.856 nan 8.310 nan 0.000 0.516 549 S N 3.213 118.910 115.700 -0.005 0.000 2.387 549 S HA -0.051 4.419 4.470 0.000 0.000 0.221 549 S C 1.959 176.543 174.600 -0.027 0.000 1.041 549 S CA 0.791 58.984 58.200 -0.012 0.000 0.959 549 S CB -0.845 62.354 63.200 -0.002 0.000 0.843 549 S HN 0.805 nan 8.310 nan 0.000 0.488 550 S N 1.762 117.444 115.700 -0.030 0.000 2.341 550 S HA 0.161 4.631 4.470 0.000 0.000 0.216 550 S C 0.781 175.331 174.600 -0.084 0.000 1.034 550 S CA 0.180 58.352 58.200 -0.047 0.000 0.964 550 S CB -1.099 62.080 63.200 -0.034 0.000 0.882 550 S HN 0.295 nan 8.310 nan 0.000 0.469 551 V N 3.686 123.529 119.914 -0.118 0.000 2.450 551 V HA 0.129 4.250 4.120 0.000 0.000 0.281 551 V C 1.006 176.995 176.094 -0.174 0.000 1.019 551 V CA 0.156 62.322 62.300 -0.223 0.000 1.062 551 V CB 0.493 32.087 31.823 -0.383 0.000 0.979 551 V HN 0.443 nan 8.190 nan 0.000 0.477 552 K N 3.500 123.799 120.400 -0.168 0.000 2.459 552 K HA 0.192 4.512 4.320 0.000 0.000 0.193 552 K C 1.197 177.736 176.600 -0.101 0.000 1.030 552 K CA 0.567 56.782 56.287 -0.120 0.000 1.026 552 K CB 0.265 32.697 32.500 -0.114 0.000 0.809 552 K HN 0.751 nan 8.250 nan 0.000 0.504 553 A N 1.930 124.667 122.820 -0.138 0.000 3.048 553 A HA 0.039 4.359 4.320 0.000 0.000 0.264 553 A C 1.345 178.935 177.584 0.008 0.000 1.796 553 A CA -0.134 51.876 52.037 -0.045 0.000 1.445 553 A CB -0.623 18.350 19.000 -0.045 0.000 1.074 553 A HN 0.278 nan 8.150 nan 0.000 0.621 554 S N -0.216 115.491 115.700 0.012 0.000 2.447 554 S HA -0.123 4.347 4.470 0.000 0.000 0.233 554 S C 1.726 176.347 174.600 0.035 0.000 1.006 554 S CA 1.407 59.616 58.200 0.015 0.000 0.957 554 S CB -0.265 62.939 63.200 0.006 0.000 0.773 554 S HN 0.548 nan 8.310 nan 0.000 0.507 555 S N 1.978 117.724 115.700 0.076 0.000 2.402 555 S HA 0.162 4.632 4.470 0.000 0.000 0.229 555 S C 1.717 176.218 174.600 -0.166 0.000 1.021 555 S CA 1.093 59.316 58.200 0.039 0.000 0.974 555 S CB -0.425 62.927 63.200 0.253 0.000 0.800 555 S HN 0.523 nan 8.310 nan 0.000 0.484 556 I N 0.906 121.500 120.570 0.041 0.000 2.333 556 I HA -0.091 4.079 4.170 0.000 0.000 0.246 556 I C 2.178 178.352 176.117 0.095 0.000 1.106 556 I CA 0.689 62.050 61.300 0.101 0.000 1.411 556 I CB -0.414 37.806 38.000 0.367 0.000 1.082 556 I HN 0.130 nan 8.210 nan 0.000 0.420 557 V N 1.305 121.287 119.914 0.112 0.000 2.255 557 V HA -0.334 3.786 4.120 0.000 0.000 0.247 557 V C 2.794 178.950 176.094 0.103 0.000 1.051 557 V CA 2.146 64.517 62.300 0.118 0.000 1.018 557 V CB -1.063 30.798 31.823 0.063 0.000 0.641 557 V HN 0.500 nan 8.190 nan 0.000 0.445 558 A N -0.432 122.407 122.820 0.031 0.000 1.917 558 A HA -0.267 4.053 4.320 0.000 0.000 0.219 558 A C 2.477 180.078 177.584 0.028 0.000 1.182 558 A CA 2.555 54.602 52.037 0.018 0.000 0.633 558 A CB -0.803 18.179 19.000 -0.029 0.000 0.819 558 A HN 0.530 nan 8.150 nan 0.000 0.448 559 S N -0.333 115.316 115.700 -0.085 0.000 2.356 559 S HA -0.100 4.370 4.470 0.000 0.000 0.223 559 S C 1.835 176.556 174.600 0.201 0.000 1.032 559 S CA 1.428 59.625 58.200 -0.005 0.000 1.005 559 S CB -0.478 62.596 63.200 -0.210 0.000 0.867 559 S HN 0.497 nan 8.310 nan 0.000 0.449 560 L N 0.097 121.424 121.223 0.173 0.000 2.042 560 L HA -0.159 4.181 4.340 0.000 0.000 0.210 560 L C 2.221 179.180 176.870 0.150 0.000 1.076 560 L CA 1.554 56.498 54.840 0.173 0.000 0.749 560 L CB -0.490 41.675 42.059 0.177 0.000 0.893 560 L HN 0.284 nan 8.230 nan 0.000 0.432 561 F N 0.371 120.361 119.950 0.066 0.000 2.069 561 F HA -0.256 4.271 4.527 0.000 0.000 0.298 561 F C 2.217 178.108 175.800 0.151 0.000 1.113 561 F CA 1.636 59.700 58.000 0.106 0.000 1.214 561 F CB -0.207 38.845 39.000 0.087 0.000 0.978 561 F HN -0.130 nan 8.300 nan 0.000 0.474 562 L N 0.344 121.688 121.223 0.201 0.000 2.042 562 L HA -0.269 4.071 4.340 0.000 0.000 0.210 562 L C 2.512 179.170 176.870 -0.355 0.000 1.076 562 L CA 1.908 56.742 54.840 -0.010 0.000 0.749 562 L CB -0.844 41.232 42.059 0.028 0.000 0.893 562 L HN 0.148 nan 8.230 nan 0.000 0.432 563 K N 0.195 120.361 120.400 -0.390 0.000 2.160 563 K HA -0.207 4.113 4.320 0.000 0.000 0.206 563 K C 1.850 178.214 176.600 -0.393 0.000 1.047 563 K CA 1.254 57.231 56.287 -0.515 0.000 0.930 563 K CB 0.071 32.531 32.500 -0.066 0.000 0.720 563 K HN 0.223 nan 8.250 nan 0.000 0.450 564 E N -0.521 119.466 120.200 -0.355 0.000 2.472 564 E HA -0.134 4.216 4.350 0.000 0.000 0.200 564 E C 0.547 176.651 176.600 -0.826 0.000 1.046 564 E CA 0.781 56.846 56.400 -0.558 0.000 0.871 564 E CB 0.100 29.371 29.700 -0.714 0.000 0.806 564 E HN 0.393 nan 8.360 nan 0.000 0.533 565 F N -0.554 119.148 119.950 -0.414 0.000 2.661 565 F HA 0.131 4.658 4.527 0.000 0.000 0.306 565 F C 0.395 176.006 175.800 -0.316 0.000 1.094 565 F CA -0.151 57.653 58.000 -0.326 0.000 1.254 565 F CB 0.978 39.799 39.000 -0.297 0.000 1.040 565 F HN -0.311 nan 8.300 nan 0.000 0.562 566 V N 1.860 121.601 119.914 -0.288 0.000 2.326 566 V HA 0.197 4.317 4.120 0.000 0.000 0.281 566 V C 0.422 176.420 176.094 -0.160 0.000 1.015 566 V CA -0.560 61.597 62.300 -0.238 0.000 0.823 566 V CB 1.292 32.896 31.823 -0.365 0.000 1.009 566 V HN 0.068 nan 8.190 nan 0.000 0.436 567 Q N 2.608 122.342 119.800 -0.110 0.000 2.096 567 Q HA 0.027 4.367 4.340 0.000 0.000 0.197 567 Q C 1.125 177.098 176.000 -0.045 0.000 0.964 567 Q CA 1.130 56.878 55.803 -0.091 0.000 0.838 567 Q CB 0.018 28.706 28.738 -0.084 0.000 0.906 567 Q HN 0.718 nan 8.270 nan 0.000 0.444 568 N N -0.684 118.004 118.700 -0.020 0.000 2.361 568 N HA 0.083 4.823 4.740 0.000 0.000 0.253 568 N C -1.466 174.062 175.510 0.030 0.000 1.413 568 N CA 0.081 53.134 53.050 0.004 0.000 0.821 568 N CB 0.957 39.438 38.487 -0.010 0.000 1.380 568 N HN -0.090 nan 8.380 nan 0.000 0.493 569 T N -0.128 114.462 114.554 0.060 0.000 2.876 569 T HA 0.665 5.015 4.350 0.000 0.000 0.289 569 T C -0.250 174.565 174.700 0.191 0.000 1.014 569 T CA -0.584 61.575 62.100 0.099 0.000 0.986 569 T CB 1.852 70.775 68.868 0.092 0.000 1.021 569 T HN 0.220 nan 8.240 nan 0.000 0.458 570 A N 2.469 125.416 122.820 0.212 0.000 2.548 570 A HA 0.406 4.726 4.320 0.000 0.000 0.247 570 A C -0.675 177.144 177.584 0.391 0.000 1.067 570 A CA -0.033 52.184 52.037 0.299 0.000 0.757 570 A CB -0.433 18.795 19.000 0.381 0.000 0.996 570 A HN 0.871 nan 8.150 nan 0.000 0.504 571 W N 2.627 124.005 121.300 0.129 0.000 3.097 571 W HA 0.610 5.270 4.660 -0.000 0.000 0.335 571 W C -0.641 175.930 176.519 0.087 0.000 1.114 571 W CA -0.078 57.334 57.345 0.113 0.000 1.231 571 W CB 1.244 30.768 29.460 0.107 0.000 1.388 571 W HN 0.907 nan 8.180 nan 0.000 0.485 572 A N 3.863 126.279 122.820 -0.674 0.000 2.413 572 A HA 0.683 5.003 4.320 0.000 0.000 0.307 572 A C -2.095 174.990 177.584 -0.833 0.000 1.087 572 A CA -0.688 50.845 52.037 -0.839 0.000 0.750 572 A CB 1.457 20.159 19.000 -0.496 0.000 1.296 572 A HN 0.920 nan 8.150 nan 0.000 0.423 573 H N 0.809 119.461 119.070 -0.697 0.000 2.744 573 H HA 0.661 5.217 4.556 0.000 0.000 0.339 573 H C -1.665 173.667 175.328 0.006 0.000 1.004 573 H CA -0.624 55.280 56.048 -0.240 0.000 1.257 573 H CB 0.737 30.437 29.762 -0.103 0.000 1.552 573 H HN 0.462 nan 8.280 nan 0.000 0.522 574 I N 4.629 125.020 120.570 -0.299 0.000 2.328 574 I HA 0.155 4.325 4.170 0.000 0.000 0.287 574 I C -0.329 175.615 176.117 -0.289 0.000 1.012 574 I CA -0.614 60.545 61.300 -0.236 0.000 1.195 574 I CB 1.138 39.084 38.000 -0.089 0.000 1.350 574 I HN 0.601 nan 8.210 nan 0.000 0.464 575 D N 7.744 127.995 120.400 -0.248 0.000 2.380 575 D HA 0.243 4.883 4.640 0.000 0.000 0.230 575 D C 0.568 176.844 176.300 -0.040 0.000 1.154 575 D CA -0.288 53.651 54.000 -0.102 0.000 0.859 575 D CB 1.058 41.912 40.800 0.090 0.000 1.045 575 D HN 0.563 nan 8.370 nan 0.000 0.495 576 I N 0.818 121.350 120.570 -0.064 0.000 3.889 576 I HA 0.355 4.525 4.170 0.000 0.000 0.332 576 I C 1.473 177.562 176.117 -0.047 0.000 1.493 576 I CA -0.568 60.648 61.300 -0.140 0.000 1.158 576 I CB 0.613 38.524 38.000 -0.148 0.000 1.117 576 I HN 0.179 nan 8.210 nan 0.000 0.411 577 A N 1.754 124.596 122.820 0.036 0.000 1.972 577 A HA 0.026 4.346 4.320 0.000 0.000 0.219 577 A C 2.271 180.011 177.584 0.259 0.000 1.169 577 A CA 1.754 53.883 52.037 0.154 0.000 0.635 577 A CB -1.074 18.022 19.000 0.160 0.000 0.810 577 A HN 0.562 nan 8.150 nan 0.000 0.446 578 G N -1.844 107.048 108.800 0.152 0.000 2.551 578 G HA2 0.138 4.098 3.960 0.000 0.000 0.216 578 G HA3 0.138 4.098 3.960 0.000 0.000 0.216 578 G C 1.259 176.274 174.900 0.192 0.000 1.137 578 G CA 1.074 46.278 45.100 0.172 0.000 0.798 578 G HN 0.344 nan 8.290 nan 0.000 0.536 579 V N -0.192 119.743 119.914 0.035 0.000 3.523 579 V HA 0.081 4.201 4.120 0.000 0.000 0.255 579 V C 2.732 178.788 176.094 -0.064 0.000 1.226 579 V CA 1.413 63.641 62.300 -0.121 0.000 1.092 579 V CB 0.761 32.254 31.823 -0.549 0.000 0.817 579 V HN 0.413 nan 8.190 nan 0.000 0.458 580 S N -0.454 115.281 115.700 0.057 0.000 2.383 580 S HA -0.144 4.326 4.470 0.000 0.000 0.227 580 S C 0.651 175.398 174.600 0.245 0.000 1.026 580 S CA 0.634 58.935 58.200 0.168 0.000 0.981 580 S CB -0.158 63.165 63.200 0.204 0.000 0.818 580 S HN 0.649 nan 8.310 nan 0.000 0.472 581 W N 2.883 124.174 121.300 -0.016 0.000 2.391 581 W HA 0.420 5.080 4.660 0.000 0.000 0.311 581 W C -0.541 175.705 176.519 -0.456 0.000 1.087 581 W CA -0.932 56.209 57.345 -0.340 0.000 1.209 581 W CB 0.753 29.717 29.460 -0.827 0.000 1.273 581 W HN 0.144 nan 8.180 nan 0.000 0.482 582 N N 5.648 123.931 118.700 -0.695 0.000 2.508 582 N HA 0.021 4.761 4.740 0.000 0.000 0.253 582 N C 0.686 175.959 175.510 -0.396 0.000 1.145 582 N CA 0.022 52.842 53.050 -0.384 0.000 0.973 582 N CB -0.249 38.072 38.487 -0.277 0.000 1.305 582 N HN 0.284 nan 8.380 nan 0.000 0.506 583 F N 2.243 122.245 119.950 0.086 0.000 2.126 583 F HA -0.154 4.373 4.527 0.000 0.000 0.299 583 F C 2.322 178.184 175.800 0.102 0.000 1.096 583 F CA 1.175 59.304 58.000 0.215 0.000 1.255 583 F CB -0.094 39.015 39.000 0.181 0.000 0.997 583 F HN 0.429 nan 8.300 nan 0.000 0.479 584 K N 0.760 121.298 120.400 0.230 0.000 2.026 584 K HA -0.139 4.181 4.320 0.000 0.000 0.208 584 K C 2.068 178.711 176.600 0.072 0.000 1.048 584 K CA 1.466 57.833 56.287 0.132 0.000 0.929 584 K CB -0.350 32.213 32.500 0.105 0.000 0.713 584 K HN 0.185 nan 8.250 nan 0.000 0.439 585 A N 0.756 123.583 122.820 0.011 0.000 2.169 585 A HA 0.062 4.382 4.320 0.000 0.000 0.212 585 A C 0.226 177.768 177.584 -0.070 0.000 1.153 585 A CA 0.667 52.686 52.037 -0.029 0.000 0.756 585 A CB -0.305 18.668 19.000 -0.046 0.000 0.813 585 A HN 0.512 nan 8.150 nan 0.000 0.471 586 R N -1.140 119.317 120.500 -0.072 0.000 3.422 586 R HA -0.187 4.153 4.340 0.000 0.000 0.267 586 R C -0.455 175.695 176.300 -0.250 0.000 1.074 586 R CA 1.402 57.512 56.100 0.017 0.000 0.718 586 R CB -2.242 28.131 30.300 0.122 0.000 1.157 586 R HN 0.850 nan 8.270 nan 0.000 0.440 587 K N -1.808 118.094 120.400 -0.830 0.000 2.536 587 K HA 0.618 4.938 4.320 0.000 0.000 0.269 587 K C -3.214 172.525 176.600 -1.436 0.000 0.965 587 K CA -2.376 53.308 56.287 -1.005 0.000 0.860 587 K CB 2.719 34.978 32.500 -0.401 0.000 1.423 587 K HN -0.309 nan 8.250 nan 0.000 0.438 588 P HA 0.140 nan 4.420 nan 0.000 0.272 588 P C -0.512 176.697 177.300 -0.151 0.000 1.240 588 P CA -0.505 62.321 63.100 -0.457 0.000 0.791 588 P CB 0.575 32.221 31.700 -0.090 0.000 0.978 589 K N 0.465 120.835 120.400 -0.050 0.000 2.367 589 K HA 0.159 4.479 4.320 0.000 0.000 0.194 589 K C 1.052 177.568 176.600 -0.141 0.000 1.027 589 K CA 0.496 56.764 56.287 -0.033 0.000 1.075 589 K CB -0.285 32.246 32.500 0.052 0.000 0.845 589 K HN 0.807 nan 8.250 nan 0.000 0.529 590 G N 2.711 111.493 108.800 -0.031 0.000 2.305 590 G HA2 -0.302 3.658 3.960 0.000 0.000 0.287 590 G HA3 -0.302 3.658 3.960 0.000 0.000 0.287 590 G C -0.107 174.768 174.900 -0.043 0.000 1.036 590 G CA -0.000 45.064 45.100 -0.061 0.000 0.887 590 G HN 0.382 nan 8.290 nan 0.000 0.505 591 F N 0.313 120.205 119.950 -0.097 0.000 2.529 591 F HA 0.412 4.939 4.527 0.000 0.000 0.365 591 F C 1.539 177.299 175.800 -0.067 0.000 1.102 591 F CA 1.673 59.626 58.000 -0.078 0.000 1.271 591 F CB 0.748 39.728 39.000 -0.033 0.000 1.120 591 F HN 0.831 nan 8.300 nan 0.000 0.579 592 G N 3.176 111.741 108.800 -0.392 0.000 2.259 592 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 592 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 592 G C 0.743 175.542 174.900 -0.167 0.000 1.001 592 G CA 0.040 45.042 45.100 -0.164 0.000 0.627 592 G HN 0.657 nan 8.290 nan 0.000 0.501 593 V N 1.294 121.101 119.914 -0.178 0.000 2.261 593 V HA -0.152 3.968 4.120 0.000 0.000 0.246 593 V C 2.882 178.817 176.094 -0.264 0.000 1.047 593 V CA 2.883 65.090 62.300 -0.155 0.000 1.015 593 V CB -0.543 31.197 31.823 -0.140 0.000 0.642 593 V HN 0.486 nan 8.190 nan 0.000 0.446 594 R N -0.659 119.615 120.500 -0.376 0.000 2.075 594 R HA -0.113 4.227 4.340 0.000 0.000 0.232 594 R C 2.243 178.345 176.300 -0.330 0.000 1.126 594 R CA 1.420 57.190 56.100 -0.551 0.000 0.963 594 R CB -0.589 29.468 30.300 -0.406 0.000 0.858 594 R HN 0.393 nan 8.270 nan 0.000 0.435 595 L N 1.302 122.369 121.223 -0.261 0.000 1.990 595 L HA -0.203 4.137 4.340 0.000 0.000 0.213 595 L C 1.969 178.810 176.870 -0.049 0.000 1.072 595 L CA 1.796 56.540 54.840 -0.159 0.000 0.755 595 L CB -0.409 41.525 42.059 -0.209 0.000 0.889 595 L HN 0.143 nan 8.230 nan 0.000 0.432 596 L N -1.361 119.838 121.223 -0.040 0.000 2.083 596 L HA -0.192 4.148 4.340 0.000 0.000 0.209 596 L C 2.348 179.296 176.870 0.130 0.000 1.083 596 L CA 1.684 56.575 54.840 0.084 0.000 0.752 596 L CB -1.103 41.008 42.059 0.088 0.000 0.899 596 L HN 0.327 nan 8.230 nan 0.000 0.433 597 T N -1.132 113.420 114.554 -0.003 0.000 2.737 597 T HA -0.132 4.218 4.350 0.000 0.000 0.265 597 T C 1.807 176.548 174.700 0.068 0.000 1.038 597 T CA 0.949 63.051 62.100 0.003 0.000 1.144 597 T CB -0.098 68.672 68.868 -0.163 0.000 0.866 597 T HN 0.256 nan 8.240 nan 0.000 0.434 598 E N 0.803 121.040 120.200 0.062 0.000 2.058 598 E HA -0.112 4.238 4.350 0.000 0.000 0.194 598 E C 1.901 178.558 176.600 0.096 0.000 0.997 598 E CA 0.929 57.401 56.400 0.121 0.000 0.801 598 E CB -0.528 29.238 29.700 0.109 0.000 0.746 598 E HN 0.516 nan 8.360 nan 0.000 0.450 599 F N 1.722 121.654 119.950 -0.030 0.000 2.065 599 F HA -0.263 4.264 4.527 0.000 0.000 0.298 599 F C 2.278 178.066 175.800 -0.019 0.000 1.112 599 F CA 1.353 59.324 58.000 -0.049 0.000 1.212 599 F CB -0.569 38.385 39.000 -0.077 0.000 0.975 599 F HN -0.196 nan 8.300 nan 0.000 0.476 600 V N 0.213 119.998 119.914 -0.215 0.000 2.295 600 V HA -0.294 3.826 4.120 0.000 0.000 0.246 600 V C 2.438 178.431 176.094 -0.168 0.000 1.049 600 V CA 1.823 63.973 62.300 -0.249 0.000 1.024 600 V CB -0.794 31.012 31.823 -0.028 0.000 0.648 600 V HN 0.330 nan 8.190 nan 0.000 0.447 601 L N 0.378 121.563 121.223 -0.063 0.000 2.093 601 L HA -0.057 4.283 4.340 0.000 0.000 0.208 601 L C 1.882 178.727 176.870 -0.042 0.000 1.085 601 L CA 1.700 56.526 54.840 -0.023 0.000 0.755 601 L CB -1.019 41.069 42.059 0.048 0.000 0.904 601 L HN 0.374 nan 8.230 nan 0.000 0.435 602 N N -1.098 117.565 118.700 -0.061 0.000 2.398 602 N HA -0.008 4.732 4.740 0.000 0.000 0.188 602 N C 0.244 175.702 175.510 -0.088 0.000 1.122 602 N CA 0.172 53.191 53.050 -0.051 0.000 0.866 602 N CB -0.052 38.423 38.487 -0.021 0.000 0.970 602 N HN 0.300 nan 8.380 nan 0.000 0.462 603 D N 0.000 120.305 120.400 -0.158 0.000 6.856 603 D HA 0.000 4.640 4.640 0.000 0.000 0.175 603 D CA 0.000 53.915 54.000 -0.141 0.000 0.868 603 D CB 0.000 40.638 40.800 -0.271 0.000 0.688 603 D HN 0.000 nan 8.370 nan 0.000 0.683