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 3kqx_1_E DATA FIRST_RESID 86 DATA SEQUENCE SEVPQVVSLD PTSIPIEYNT PIHDIKVQVY DIKGGCNVEE GLTIFLVNNP DATA SEQUENCE XKENGPVKIS SKVNDKQVSE FLKDENMEKF NVKLGTSKHF YMFNDNKNSV DATA SEQUENCE AVGYVGCGSV ADLSEADMKR VVLSLVTMLH DNKLSKLTVV FEINVDKNLF DATA SEQUENCE RFFLETLFYE YMTDERFKSX XXXXXXEYIK 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 LTEFVLN 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 0.000 174.636 174.600 0.060 0.000 1.055 86 S CA 0.000 58.239 58.200 0.066 0.000 1.107 86 S CB 0.000 63.237 63.200 0.062 0.000 0.593 87 E N 2.134 122.367 120.200 0.055 0.000 2.366 87 E HA 0.481 4.832 4.350 0.000 0.000 0.266 87 E C -0.316 176.325 176.600 0.068 0.000 1.015 87 E CA -0.020 56.411 56.400 0.052 0.000 0.906 87 E CB 0.230 29.955 29.700 0.041 0.000 0.979 87 E HN 0.326 nan 8.360 nan 0.000 0.443 88 V N 6.420 126.378 119.914 0.073 0.000 2.439 88 V HA 0.255 4.375 4.120 0.000 0.000 0.271 88 V C -1.644 174.514 176.094 0.106 0.000 1.040 88 V CA -1.154 61.212 62.300 0.111 0.000 1.002 88 V CB 0.831 32.708 31.823 0.090 0.000 1.000 88 V HN 0.825 nan 8.190 nan 0.000 0.477 89 P HA 0.241 nan 4.420 nan 0.000 0.271 89 P C -0.861 176.458 177.300 0.031 0.000 1.218 89 P CA -0.316 62.801 63.100 0.028 0.000 0.780 89 P CB 0.827 32.493 31.700 -0.057 0.000 0.901 90 Q N 0.562 120.358 119.800 -0.006 0.000 2.345 90 Q HA 0.302 4.642 4.340 0.000 0.000 0.268 90 Q C 0.921 176.896 176.000 -0.043 0.000 1.054 90 Q CA -0.998 54.798 55.803 -0.012 0.000 0.835 90 Q CB 2.234 30.966 28.738 -0.009 0.000 1.339 90 Q HN 0.084 nan 8.270 nan 0.000 0.447 91 V N 0.683 120.569 119.914 -0.047 0.000 2.407 91 V HA -0.031 4.089 4.120 0.000 0.000 0.245 91 V C 0.726 176.799 176.094 -0.035 0.000 1.041 91 V CA 0.897 63.167 62.300 -0.049 0.000 1.040 91 V CB 0.071 31.862 31.823 -0.053 0.000 0.671 91 V HN 0.649 nan 8.190 nan 0.000 0.455 92 V N -2.794 117.101 119.914 -0.032 0.000 3.102 92 V HA 0.579 4.699 4.120 0.000 0.000 0.312 92 V C 0.947 177.027 176.094 -0.023 0.000 1.135 92 V CA 0.077 62.362 62.300 -0.025 0.000 1.022 92 V CB 1.473 33.281 31.823 -0.025 0.000 1.056 92 V HN 0.194 nan 8.190 nan 0.000 0.436 93 S N 0.731 116.420 115.700 -0.017 0.000 2.515 93 S HA 0.062 4.532 4.470 0.000 0.000 0.231 93 S C 1.294 175.884 174.600 -0.017 0.000 0.987 93 S CA 0.996 59.188 58.200 -0.013 0.000 0.936 93 S CB -0.718 62.477 63.200 -0.008 0.000 0.766 93 S HN 0.723 nan 8.310 nan 0.000 0.528 94 L N 0.924 122.133 121.223 -0.022 0.000 2.554 94 L HA 0.199 4.540 4.340 0.000 0.000 0.226 94 L C 0.027 176.865 176.870 -0.054 0.000 1.137 94 L CA 0.020 54.844 54.840 -0.026 0.000 0.863 94 L CB -0.429 41.619 42.059 -0.018 0.000 0.985 94 L HN 0.158 nan 8.230 nan 0.000 0.451 95 D N 1.964 122.327 120.400 -0.061 0.000 2.417 95 D HA 0.138 4.778 4.640 0.000 0.000 0.250 95 D C -2.068 174.156 176.300 -0.127 0.000 1.166 95 D CA -1.184 52.758 54.000 -0.097 0.000 0.881 95 D CB 0.950 41.717 40.800 -0.054 0.000 1.164 95 D HN -0.050 nan 8.370 nan 0.000 0.467 96 P HA 0.048 nan 4.420 nan 0.000 0.269 96 P C 0.571 177.798 177.300 -0.123 0.000 1.209 96 P CA -0.093 62.846 63.100 -0.267 0.000 0.776 96 P CB 0.473 31.722 31.700 -0.752 0.000 0.876 97 T N -2.863 111.671 114.554 -0.033 0.000 3.084 97 T HA 0.313 4.663 4.350 0.000 0.000 0.270 97 T C 0.368 175.090 174.700 0.037 0.000 1.008 97 T CA -0.175 61.931 62.100 0.010 0.000 0.900 97 T CB -0.379 68.502 68.868 0.022 0.000 1.084 97 T HN 0.535 nan 8.240 nan 0.000 0.538 98 S N 0.365 116.106 115.700 0.067 0.000 2.596 98 S HA 0.697 5.167 4.470 0.000 0.000 0.270 98 S C -1.179 173.531 174.600 0.184 0.000 1.155 98 S CA -1.169 57.089 58.200 0.097 0.000 0.827 98 S CB 0.924 64.174 63.200 0.083 0.000 1.130 98 S HN 0.270 nan 8.310 nan 0.000 0.467 99 I N 2.768 123.425 120.570 0.144 0.000 2.325 99 I HA 0.363 4.534 4.170 0.000 0.000 0.291 99 I C -2.044 174.103 176.117 0.049 0.000 1.019 99 I CA -2.048 59.344 61.300 0.153 0.000 1.302 99 I CB 1.170 39.206 38.000 0.059 0.000 1.401 99 I HN 0.511 nan 8.210 nan 0.000 0.485 100 P HA 0.322 nan 4.420 nan 0.000 0.275 100 P C -0.914 176.270 177.300 -0.193 0.000 1.227 100 P CA -0.070 62.956 63.100 -0.124 0.000 0.781 100 P CB 1.275 32.809 31.700 -0.277 0.000 0.906 101 I N 1.858 122.322 120.570 -0.178 0.000 2.534 101 I HA 0.242 4.412 4.170 0.000 0.000 0.288 101 I C 0.179 176.119 176.117 -0.295 0.000 1.077 101 I CA -0.801 60.317 61.300 -0.303 0.000 1.051 101 I CB 1.973 39.725 38.000 -0.413 0.000 1.234 101 I HN 0.382 nan 8.210 nan 0.000 0.425 102 E N 5.164 125.238 120.200 -0.210 0.000 2.197 102 E HA 0.382 4.732 4.350 0.000 0.000 0.281 102 E C -0.643 175.956 176.600 -0.002 0.000 0.995 102 E CA -0.370 56.000 56.400 -0.050 0.000 0.808 102 E CB 1.498 31.240 29.700 0.069 0.000 1.093 102 E HN 0.460 nan 8.360 nan 0.000 0.394 103 Y N 0.824 121.183 120.300 0.098 0.000 2.506 103 Y HA 0.019 4.569 4.550 0.000 0.000 0.287 103 Y C 0.857 176.530 175.900 -0.379 0.000 1.147 103 Y CA -0.165 57.844 58.100 -0.151 0.000 1.241 103 Y CB 0.630 38.980 38.460 -0.183 0.000 1.279 103 Y HN 0.279 nan 8.280 nan 0.000 0.527 104 N N 1.202 119.868 118.700 -0.057 0.000 2.415 104 N HA 0.239 4.979 4.740 0.000 0.000 0.246 104 N C -0.145 175.359 175.510 -0.011 0.000 1.078 104 N CA 0.008 52.966 53.050 -0.152 0.000 0.942 104 N CB 0.775 39.193 38.487 -0.115 0.000 1.140 104 N HN 0.277 nan 8.380 nan 0.000 0.501 105 T N -0.984 113.661 114.554 0.152 0.000 2.952 105 T HA 0.452 4.802 4.350 0.000 0.000 0.286 105 T C -1.956 172.668 174.700 -0.126 0.000 1.024 105 T CA -2.055 60.075 62.100 0.051 0.000 1.029 105 T CB 1.629 70.568 68.868 0.118 0.000 1.094 105 T HN 0.063 nan 8.240 nan 0.000 0.515 106 P HA 0.021 nan 4.420 nan 0.000 0.222 106 P C 1.471 178.472 177.300 -0.499 0.000 1.147 106 P CA 0.327 63.105 63.100 -0.537 0.000 0.790 106 P CB -0.092 30.907 31.700 -1.169 0.000 0.780 107 I N -1.050 119.172 120.570 -0.580 0.000 2.335 107 I HA -0.220 3.950 4.170 0.000 0.000 0.251 107 I C 1.838 177.585 176.117 -0.616 0.000 1.129 107 I CA 1.610 62.484 61.300 -0.709 0.000 1.402 107 I CB -1.897 35.393 38.000 -1.184 0.000 1.069 107 I HN 0.165 nan 8.210 nan 0.000 0.424 108 H N 0.325 119.214 119.070 -0.301 0.000 2.521 108 H HA -0.065 4.491 4.556 0.000 0.000 0.286 108 H C 1.282 176.493 175.328 -0.195 0.000 1.034 108 H CA 1.002 56.922 56.048 -0.213 0.000 1.278 108 H CB 0.007 29.686 29.762 -0.138 0.000 1.386 108 H HN 0.275 nan 8.280 nan 0.000 0.567 109 D N 0.092 120.423 120.400 -0.115 0.000 2.340 109 D HA 0.050 4.690 4.640 0.000 0.000 0.220 109 D C 0.182 176.397 176.300 -0.141 0.000 1.039 109 D CA 0.207 54.142 54.000 -0.107 0.000 0.866 109 D CB 0.255 40.991 40.800 -0.108 0.000 0.913 109 D HN 0.360 nan 8.370 nan 0.000 0.523 110 I N 1.271 121.735 120.570 -0.177 0.000 2.436 110 I HA -0.057 4.113 4.170 0.000 0.000 0.289 110 I C 0.686 176.742 176.117 -0.101 0.000 1.083 110 I CA -0.208 61.004 61.300 -0.146 0.000 1.372 110 I CB 0.608 38.535 38.000 -0.122 0.000 1.408 110 I HN -0.332 nan 8.210 nan 0.000 0.516 111 K N 6.862 127.205 120.400 -0.096 0.000 2.312 111 K HA 0.349 4.669 4.320 0.000 0.000 0.287 111 K C -0.766 175.881 176.600 0.078 0.000 1.062 111 K CA -0.453 55.837 56.287 0.006 0.000 0.934 111 K CB 0.936 33.475 32.500 0.064 0.000 1.027 111 K HN 0.422 nan 8.250 nan 0.000 0.478 112 V N 4.524 124.479 119.914 0.068 0.000 2.398 112 V HA 0.395 4.515 4.120 0.000 0.000 0.286 112 V C -0.282 175.813 176.094 0.001 0.000 1.026 112 V CA -0.673 61.671 62.300 0.074 0.000 0.868 112 V CB 1.732 33.627 31.823 0.120 0.000 0.982 112 V HN 0.878 nan 8.190 nan 0.000 0.443 113 Q N 3.064 122.810 119.800 -0.090 0.000 2.353 113 Q HA 0.689 5.029 4.340 0.000 0.000 0.268 113 Q C -0.700 174.948 176.000 -0.587 0.000 1.045 113 Q CA -0.711 54.883 55.803 -0.349 0.000 0.811 113 Q CB 2.788 31.252 28.738 -0.457 0.000 1.305 113 Q HN 0.634 nan 8.270 nan 0.000 0.447 114 V N 2.644 122.211 119.914 -0.578 0.000 2.417 114 V HA 0.587 4.707 4.120 0.000 0.000 0.291 114 V C -1.042 174.658 176.094 -0.656 0.000 1.024 114 V CA -0.734 61.273 62.300 -0.488 0.000 0.861 114 V CB 0.625 32.323 31.823 -0.208 0.000 0.985 114 V HN 0.887 nan 8.190 nan 0.000 0.436 115 Y N 1.090 121.227 120.300 -0.272 0.000 2.524 115 Y HA 0.425 4.975 4.550 0.000 0.000 0.344 115 Y C 0.358 176.181 175.900 -0.128 0.000 1.012 115 Y CA -0.967 56.966 58.100 -0.277 0.000 1.068 115 Y CB 1.496 39.576 38.460 -0.634 0.000 1.249 115 Y HN 0.537 nan 8.280 nan 0.000 0.468 116 D N 1.824 122.315 120.400 0.152 0.000 2.382 116 D HA 0.126 4.766 4.640 0.000 0.000 0.245 116 D C 1.003 177.478 176.300 0.291 0.000 1.120 116 D CA 0.368 54.463 54.000 0.158 0.000 0.890 116 D CB 1.143 42.009 40.800 0.109 0.000 1.201 116 D HN 0.632 nan 8.370 nan 0.000 0.433 117 I N 2.238 122.969 120.570 0.267 0.000 2.361 117 I HA -0.192 3.979 4.170 0.000 0.000 0.251 117 I C 1.013 177.224 176.117 0.156 0.000 1.133 117 I CA 0.918 62.371 61.300 0.256 0.000 1.413 117 I CB -0.116 37.986 38.000 0.169 0.000 1.073 117 I HN 0.153 nan 8.210 nan 0.000 0.424 118 K N 1.286 121.759 120.400 0.123 0.000 2.451 118 K HA 0.158 4.478 4.320 0.000 0.000 0.280 118 K C 0.963 177.616 176.600 0.088 0.000 1.020 118 K CA 0.803 57.140 56.287 0.084 0.000 1.008 118 K CB 0.426 32.966 32.500 0.066 0.000 0.917 118 K HN 0.415 nan 8.250 nan 0.000 0.478 119 G N 1.476 110.313 108.800 0.062 0.000 2.254 119 G HA2 -0.139 3.821 3.960 0.000 0.000 0.225 119 G HA3 -0.139 3.821 3.960 0.000 0.000 0.225 119 G C 0.412 175.339 174.900 0.045 0.000 1.003 119 G CA -0.098 45.036 45.100 0.057 0.000 0.622 119 G HN 1.250 nan 8.290 nan 0.000 0.507 120 G N -1.646 107.178 108.800 0.040 0.000 2.690 120 G HA2 0.267 4.227 3.960 0.000 0.000 0.686 120 G HA3 0.267 4.227 3.960 0.000 0.000 0.686 120 G C -0.060 174.784 174.900 -0.094 0.000 1.277 120 G CA 0.017 45.108 45.100 -0.016 0.000 0.799 120 G HN 1.597 nan 8.290 nan 0.000 0.613 121 C N 1.778 120.919 119.300 -0.266 0.000 2.350 121 C HA 0.662 5.122 4.460 0.000 0.000 0.348 121 C C 0.463 175.315 174.990 -0.231 0.000 1.260 121 C CA -1.268 57.379 59.018 -0.618 0.000 1.966 121 C CB 0.744 27.948 27.740 -0.893 0.000 2.380 121 C HN 0.714 nan 8.230 nan 0.000 0.535 122 N N 1.082 119.719 118.700 -0.105 0.000 2.498 122 N HA 0.471 5.211 4.740 0.000 0.000 0.287 122 N C -0.908 174.602 175.510 -0.000 0.000 1.097 122 N CA -0.209 52.828 53.050 -0.020 0.000 0.973 122 N CB 1.644 40.130 38.487 -0.000 0.000 1.153 122 N HN 0.462 nan 8.380 nan 0.000 0.472 123 V N 2.757 122.678 119.914 0.012 0.000 2.327 123 V HA 0.234 4.354 4.120 0.000 0.000 0.272 123 V C 0.479 176.591 176.094 0.030 0.000 1.019 123 V CA -0.391 61.926 62.300 0.028 0.000 0.814 123 V CB 1.110 32.962 31.823 0.049 0.000 1.040 123 V HN 0.596 nan 8.190 nan 0.000 0.440 124 E N 1.873 122.090 120.200 0.029 0.000 2.364 124 E HA 0.149 4.499 4.350 0.000 0.000 0.203 124 E C 0.634 177.255 176.600 0.036 0.000 0.888 124 E CA 0.588 57.004 56.400 0.027 0.000 0.989 124 E CB 1.525 31.233 29.700 0.014 0.000 0.985 124 E HN 0.762 nan 8.360 nan 0.000 0.499 125 E N -1.385 118.837 120.200 0.036 0.000 2.447 125 E HA 0.516 4.866 4.350 0.000 0.000 0.279 125 E C 0.485 177.108 176.600 0.039 0.000 1.053 125 E CA -0.473 55.953 56.400 0.044 0.000 0.840 125 E CB 0.675 30.401 29.700 0.043 0.000 1.409 125 E HN 0.246 nan 8.360 nan 0.000 0.461 126 G N 0.008 108.839 108.800 0.051 0.000 2.566 126 G HA2 -0.119 3.841 3.960 0.000 0.000 0.280 126 G HA3 -0.119 3.841 3.960 0.000 0.000 0.280 126 G C -0.334 174.551 174.900 -0.025 0.000 1.225 126 G CA 0.401 45.524 45.100 0.039 0.000 0.966 126 G HN 1.709 nan 8.290 nan 0.000 0.560 127 L N 0.549 121.744 121.223 -0.046 0.000 2.341 127 L HA 0.782 5.122 4.340 0.000 0.000 0.278 127 L C 0.148 176.969 176.870 -0.081 0.000 1.005 127 L CA -0.090 54.683 54.840 -0.110 0.000 0.818 127 L CB 2.079 44.047 42.059 -0.151 0.000 1.259 127 L HN 0.747 nan 8.230 nan 0.000 0.418 128 T N 6.486 120.994 114.554 -0.077 0.000 2.786 128 T HA 0.610 4.960 4.350 0.000 0.000 0.283 128 T C -0.539 174.104 174.700 -0.095 0.000 0.992 128 T CA -0.255 61.788 62.100 -0.095 0.000 0.954 128 T CB 0.894 69.716 68.868 -0.078 0.000 0.934 128 T HN 0.317 nan 8.240 nan 0.000 0.440 129 I N 3.919 124.379 120.570 -0.183 0.000 2.418 129 I HA 0.407 4.577 4.170 0.000 0.000 0.287 129 I C -0.717 175.252 176.117 -0.246 0.000 1.008 129 I CA -1.069 60.167 61.300 -0.107 0.000 1.104 129 I CB 1.131 39.060 38.000 -0.118 0.000 1.264 129 I HN 0.560 nan 8.210 nan 0.000 0.438 130 F N 5.963 125.929 119.950 0.026 0.000 2.420 130 F HA 0.371 4.898 4.527 0.000 0.000 0.352 130 F C 0.537 176.330 175.800 -0.012 0.000 1.108 130 F CA -0.503 57.500 58.000 0.005 0.000 1.162 130 F CB 0.735 39.764 39.000 0.047 0.000 1.118 130 F HN 0.143 nan 8.300 nan 0.000 0.510 131 L N 5.003 126.210 121.223 -0.026 0.000 2.283 131 L HA 0.526 4.866 4.340 0.000 0.000 0.287 131 L C -0.624 176.265 176.870 0.032 0.000 1.073 131 L CA -0.550 54.244 54.840 -0.077 0.000 0.822 131 L CB 0.493 42.318 42.059 -0.390 0.000 1.186 131 L HN 0.327 nan 8.230 nan 0.000 0.436 132 V N 2.853 122.827 119.914 0.099 0.000 2.760 132 V HA 0.455 4.575 4.120 0.000 0.000 0.309 132 V C -0.503 175.636 176.094 0.076 0.000 1.077 132 V CA -0.791 61.562 62.300 0.087 0.000 0.910 132 V CB 2.139 34.002 31.823 0.067 0.000 1.008 132 V HN 0.897 nan 8.190 nan 0.000 0.424 133 N N 2.326 121.056 118.700 0.051 0.000 2.653 133 N HA 0.486 5.226 4.740 0.000 0.000 0.294 133 N C -0.995 174.530 175.510 0.025 0.000 1.305 133 N CA -0.879 52.200 53.050 0.048 0.000 0.827 133 N CB 1.456 39.975 38.487 0.053 0.000 1.415 133 N HN 0.502 nan 8.380 nan 0.000 0.546 134 N N -0.360 118.355 118.700 0.025 0.000 2.653 134 N HA 0.411 5.151 4.740 0.000 0.000 0.261 134 N C -3.027 172.493 175.510 0.017 0.000 1.216 134 N CA -0.978 52.078 53.050 0.010 0.000 0.784 134 N CB 1.377 39.863 38.487 -0.003 0.000 1.327 134 N HN 0.383 nan 8.380 nan 0.000 0.539 138 E N 2.177 122.387 120.200 0.017 0.000 2.480 138 E HA 0.368 4.718 4.350 0.000 0.000 0.258 138 E C 0.292 176.907 176.600 0.025 0.000 0.984 138 E CA 0.348 56.762 56.400 0.024 0.000 0.930 138 E CB -0.659 29.054 29.700 0.022 0.000 0.936 138 E HN 0.884 nan 8.360 nan 0.000 0.466 139 N N 0.400 119.121 118.700 0.035 0.000 2.693 139 N HA -0.133 4.607 4.740 0.000 0.000 0.249 139 N C 0.610 176.138 175.510 0.029 0.000 1.119 139 N CA 1.287 54.361 53.050 0.041 0.000 0.717 139 N CB -1.623 36.888 38.487 0.040 0.000 1.071 139 N HN 1.060 nan 8.380 nan 0.000 0.555 140 G N 0.306 109.116 108.800 0.018 0.000 2.634 140 G HA2 0.374 4.334 3.960 0.000 0.000 0.255 140 G HA3 0.374 4.334 3.960 0.000 0.000 0.255 140 G C -2.153 172.739 174.900 -0.013 0.000 1.205 140 G CA -0.646 44.454 45.100 -0.001 0.000 0.884 140 G HN 0.075 nan 8.290 nan 0.000 0.549 141 P HA 0.139 nan 4.420 nan 0.000 0.272 141 P C -0.098 177.140 177.300 -0.102 0.000 1.223 141 P CA -0.283 62.774 63.100 -0.071 0.000 0.784 141 P CB 1.149 32.796 31.700 -0.089 0.000 0.923 142 V N 2.785 122.602 119.914 -0.162 0.000 2.521 142 V HA 0.110 4.230 4.120 0.000 0.000 0.286 142 V C 0.774 176.748 176.094 -0.201 0.000 1.034 142 V CA 0.331 62.483 62.300 -0.246 0.000 1.045 142 V CB 0.084 31.621 31.823 -0.476 0.000 0.974 142 V HN 0.430 nan 8.190 nan 0.000 0.480 143 K N 5.464 125.764 120.400 -0.167 0.000 2.397 143 K HA 0.613 4.933 4.320 0.000 0.000 0.253 143 K C -0.791 175.713 176.600 -0.160 0.000 0.932 143 K CA -0.658 55.536 56.287 -0.156 0.000 0.795 143 K CB 2.359 34.792 32.500 -0.110 0.000 1.159 143 K HN 0.491 nan 8.250 nan 0.000 0.424 144 I N 2.432 122.875 120.570 -0.211 0.000 2.312 144 I HA 0.257 4.427 4.170 0.000 0.000 0.290 144 I C 0.897 176.919 176.117 -0.160 0.000 1.008 144 I CA -0.040 61.107 61.300 -0.255 0.000 1.226 144 I CB 1.099 38.793 38.000 -0.510 0.000 1.371 144 I HN 0.668 nan 8.210 nan 0.000 0.468 145 S N 3.058 118.712 115.700 -0.077 0.000 2.486 145 S HA 0.049 4.519 4.470 0.000 0.000 0.220 145 S C 0.964 175.555 174.600 -0.015 0.000 1.011 145 S CA -0.036 58.141 58.200 -0.038 0.000 0.921 145 S CB 0.213 63.410 63.200 -0.006 0.000 0.785 145 S HN 0.671 nan 8.310 nan 0.000 0.517 146 S N 2.525 118.237 115.700 0.020 0.000 2.533 146 S HA 0.118 4.588 4.470 0.000 0.000 0.282 146 S C 0.119 174.727 174.600 0.014 0.000 1.304 146 S CA -0.265 57.967 58.200 0.053 0.000 1.063 146 S CB 0.745 64.034 63.200 0.149 0.000 0.881 146 S HN 0.296 nan 8.310 nan 0.000 0.493 147 K N 2.907 123.310 120.400 0.006 0.000 2.511 147 K HA 0.130 4.451 4.320 0.000 0.000 0.280 147 K C -0.571 176.026 176.600 -0.005 0.000 1.008 147 K CA -0.056 56.228 56.287 -0.005 0.000 1.050 147 K CB -0.243 32.256 32.500 -0.003 0.000 0.889 147 K HN 0.464 nan 8.250 nan 0.000 0.484 148 V N 5.330 125.244 119.914 0.000 0.000 2.487 148 V HA 0.286 4.406 4.120 0.000 0.000 0.298 148 V C -0.027 176.069 176.094 0.003 0.000 1.028 148 V CA -0.949 61.358 62.300 0.011 0.000 0.860 148 V CB 1.884 33.746 31.823 0.064 0.000 0.991 148 V HN 0.912 nan 8.190 nan 0.000 0.427 149 N N 4.414 123.109 118.700 -0.008 0.000 3.243 149 N HA 0.151 4.891 4.740 0.000 0.000 0.310 149 N C -0.466 175.049 175.510 0.008 0.000 1.313 149 N CA 0.239 53.288 53.050 -0.002 0.000 1.204 149 N CB 0.006 38.488 38.487 -0.007 0.000 1.483 149 N HN 0.745 nan 8.380 nan 0.000 0.553 150 D N -0.039 120.371 120.400 0.017 0.000 2.688 150 D HA 0.075 4.715 4.640 0.000 0.000 0.210 150 D C 0.347 176.666 176.300 0.031 0.000 1.333 150 D CA -0.292 53.723 54.000 0.026 0.000 0.920 150 D CB 1.305 42.126 40.800 0.035 0.000 1.554 150 D HN -0.101 nan 8.370 nan 0.000 0.579 151 K N 1.357 121.773 120.400 0.027 0.000 2.057 151 K HA -0.149 4.171 4.320 0.000 0.000 0.207 151 K C 1.851 178.476 176.600 0.041 0.000 1.049 151 K CA 1.081 57.384 56.287 0.027 0.000 0.931 151 K CB 0.240 32.752 32.500 0.021 0.000 0.714 151 K HN 0.426 nan 8.250 nan 0.000 0.440 152 Q N 0.435 120.267 119.800 0.052 0.000 2.020 152 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 152 Q C 2.343 178.396 176.000 0.088 0.000 0.982 152 Q CA 1.317 57.162 55.803 0.070 0.000 0.838 152 Q CB -0.512 28.276 28.738 0.083 0.000 0.899 152 Q HN 0.144 nan 8.270 nan 0.000 0.423 153 V N 0.892 120.856 119.914 0.083 0.000 2.407 153 V HA -0.212 3.908 4.120 0.000 0.000 0.248 153 V C 2.386 178.561 176.094 0.134 0.000 1.055 153 V CA 1.753 64.121 62.300 0.115 0.000 1.049 153 V CB -0.676 31.203 31.823 0.094 0.000 0.662 153 V HN 0.262 nan 8.190 nan 0.000 0.455 154 S N -0.431 115.312 115.700 0.071 0.000 2.383 154 S HA -0.263 4.207 4.470 0.000 0.000 0.229 154 S C 2.024 176.634 174.600 0.016 0.000 1.030 154 S CA 1.808 60.024 58.200 0.027 0.000 1.002 154 S CB -0.286 62.919 63.200 0.008 0.000 0.829 154 S HN 0.670 nan 8.310 nan 0.000 0.467 155 E N 1.042 121.267 120.200 0.043 0.000 2.051 155 E HA -0.135 4.216 4.350 0.000 0.000 0.192 155 E C 1.672 178.293 176.600 0.036 0.000 0.991 155 E CA 1.191 57.609 56.400 0.029 0.000 0.799 155 E CB -0.488 29.239 29.700 0.044 0.000 0.748 155 E HN 0.499 nan 8.360 nan 0.000 0.449 156 F N 0.551 120.465 119.950 -0.059 0.000 2.126 156 F HA -0.104 4.423 4.527 0.000 0.000 0.299 156 F C 1.599 177.337 175.800 -0.104 0.000 1.096 156 F CA 1.394 59.343 58.000 -0.085 0.000 1.255 156 F CB -0.088 38.868 39.000 -0.073 0.000 0.997 156 F HN 0.035 nan 8.300 nan 0.000 0.479 157 L N 0.531 121.689 121.223 -0.109 0.000 2.599 157 L HA 0.067 4.407 4.340 0.000 0.000 0.230 157 L C 1.344 178.058 176.870 -0.260 0.000 1.141 157 L CA 0.164 54.842 54.840 -0.270 0.000 0.877 157 L CB -1.599 40.338 42.059 -0.203 0.000 1.009 157 L HN 0.065 nan 8.230 nan 0.000 0.447 158 K N 0.515 120.792 120.400 -0.204 0.000 2.527 158 K HA -0.079 4.241 4.320 0.000 0.000 0.278 158 K C 0.831 177.309 176.600 -0.203 0.000 0.981 158 K CA 0.376 56.561 56.287 -0.170 0.000 1.009 158 K CB -0.107 32.314 32.500 -0.131 0.000 0.895 158 K HN 0.057 nan 8.250 nan 0.000 0.493 159 D N 1.700 121.999 120.400 -0.168 0.000 2.172 159 D HA -0.163 4.477 4.640 0.000 0.000 0.196 159 D C 1.457 177.650 176.300 -0.178 0.000 0.999 159 D CA 1.967 55.867 54.000 -0.166 0.000 0.856 159 D CB 0.093 40.817 40.800 -0.127 0.000 0.934 159 D HN 0.797 nan 8.370 nan 0.000 0.453 160 E N 0.031 120.134 120.200 -0.162 0.000 2.268 160 E HA -0.070 4.281 4.350 0.000 0.000 0.195 160 E C 1.686 178.159 176.600 -0.213 0.000 0.995 160 E CA 0.402 56.704 56.400 -0.162 0.000 0.836 160 E CB -0.162 29.463 29.700 -0.126 0.000 0.763 160 E HN 0.350 nan 8.360 nan 0.000 0.491 161 N N -0.566 117.979 118.700 -0.259 0.000 2.387 161 N HA -0.051 4.690 4.740 0.000 0.000 0.176 161 N C 1.266 176.509 175.510 -0.445 0.000 1.022 161 N CA 0.540 53.381 53.050 -0.347 0.000 0.883 161 N CB 0.177 38.439 38.487 -0.376 0.000 1.019 161 N HN 0.089 nan 8.380 nan 0.000 0.435 162 M N 1.311 120.690 119.600 -0.370 0.000 2.447 162 M HA -0.014 4.466 4.480 0.000 0.000 0.264 162 M C 1.853 177.977 176.300 -0.295 0.000 1.095 162 M CA 0.619 55.748 55.300 -0.284 0.000 1.125 162 M CB -0.963 31.481 32.600 -0.260 0.000 1.389 162 M HN 0.237 nan 8.290 nan 0.000 0.459 163 E N 1.679 121.705 120.200 -0.290 0.000 2.147 163 E HA -0.240 4.110 4.350 0.000 0.000 0.199 163 E C 1.533 177.955 176.600 -0.297 0.000 1.005 163 E CA 1.404 57.658 56.400 -0.243 0.000 0.810 163 E CB -0.146 29.433 29.700 -0.201 0.000 0.736 163 E HN 0.460 nan 8.360 nan 0.000 0.460 164 K N -0.616 119.490 120.400 -0.490 0.000 2.228 164 K HA -0.129 4.191 4.320 0.000 0.000 0.205 164 K C 0.490 176.753 176.600 -0.562 0.000 1.045 164 K CA 0.940 56.844 56.287 -0.638 0.000 0.931 164 K CB -0.170 31.665 32.500 -1.108 0.000 0.727 164 K HN 0.095 nan 8.250 nan 0.000 0.458 165 F N 0.446 120.350 119.950 -0.076 0.000 2.483 165 F HA 0.218 4.745 4.527 0.000 0.000 0.329 165 F C 0.259 176.006 175.800 -0.089 0.000 1.064 165 F CA -1.510 56.472 58.000 -0.031 0.000 0.986 165 F CB 1.224 40.199 39.000 -0.040 0.000 1.218 165 F HN -0.016 nan 8.300 nan 0.000 0.484 166 N N -1.550 117.286 118.700 0.226 0.000 2.321 166 N HA 0.440 5.180 4.740 0.000 0.000 0.290 166 N C -0.359 175.251 175.510 0.166 0.000 1.212 166 N CA -0.944 52.175 53.050 0.115 0.000 0.767 166 N CB 1.877 40.428 38.487 0.107 0.000 1.494 166 N HN 0.404 nan 8.380 nan 0.000 0.479 167 V N -2.740 117.235 119.914 0.103 0.000 3.623 167 V HA 0.167 4.287 4.120 0.000 0.000 0.271 167 V C 0.872 177.054 176.094 0.146 0.000 1.248 167 V CA -0.085 62.298 62.300 0.139 0.000 1.156 167 V CB -1.290 30.573 31.823 0.066 0.000 0.870 167 V HN 0.766 nan 8.190 nan 0.000 0.453 168 K N 1.949 122.428 120.400 0.131 0.000 2.504 168 K HA -0.036 4.285 4.320 0.000 0.000 0.278 168 K C 0.205 176.865 176.600 0.100 0.000 1.025 168 K CA -0.242 56.105 56.287 0.100 0.000 1.093 168 K CB 0.196 32.751 32.500 0.090 0.000 0.873 168 K HN 0.417 nan 8.250 nan 0.000 0.483 169 L N 5.088 126.359 121.223 0.080 0.000 2.667 169 L HA -0.082 4.258 4.340 0.000 0.000 0.278 169 L C 1.195 178.101 176.870 0.060 0.000 1.217 169 L CA 2.473 57.357 54.840 0.074 0.000 0.935 169 L CB -0.771 41.329 42.059 0.067 0.000 1.193 169 L HN 1.131 nan 8.230 nan 0.000 0.493 170 G N 3.170 111.999 108.800 0.048 0.000 2.199 170 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 170 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 170 G C 0.564 175.458 174.900 -0.011 0.000 0.982 170 G CA 0.445 45.555 45.100 0.016 0.000 0.632 170 G HN 0.676 nan 8.290 nan 0.000 0.529 171 T N 1.466 116.029 114.554 0.016 0.000 2.926 171 T HA 0.526 4.876 4.350 0.000 0.000 0.307 171 T C 0.526 175.117 174.700 -0.183 0.000 1.059 171 T CA 0.994 63.090 62.100 -0.007 0.000 1.122 171 T CB 1.289 70.218 68.868 0.102 0.000 0.972 171 T HN 1.522 nan 8.240 nan 0.000 0.545 172 S N 2.040 117.573 115.700 -0.279 0.000 2.579 172 S HA 0.803 5.273 4.470 0.000 0.000 0.272 172 S C -1.769 172.576 174.600 -0.425 0.000 1.141 172 S CA -1.123 56.744 58.200 -0.554 0.000 0.843 172 S CB 2.079 65.074 63.200 -0.343 0.000 1.122 172 S HN 0.425 nan 8.310 nan 0.000 0.468 173 K N 1.685 121.784 120.400 -0.501 0.000 2.546 173 K HA 0.497 4.817 4.320 0.000 0.000 0.264 173 K C -1.573 175.036 176.600 0.014 0.000 0.937 173 K CA -0.452 55.707 56.287 -0.213 0.000 0.833 173 K CB 1.811 34.149 32.500 -0.270 0.000 1.378 173 K HN 1.049 nan 8.250 nan 0.000 0.432 174 H N -0.207 118.780 119.070 -0.137 0.000 2.996 174 H HA 0.620 5.176 4.556 0.000 0.000 0.368 174 H C -1.427 173.806 175.328 -0.158 0.000 1.185 174 H CA -0.715 55.321 56.048 -0.020 0.000 1.160 174 H CB 1.096 30.784 29.762 -0.123 0.000 1.820 174 H HN 0.350 nan 8.280 nan 0.000 0.547 175 F N 0.968 120.815 119.950 -0.172 0.000 2.569 175 F HA 0.353 4.880 4.527 0.000 0.000 0.312 175 F C -0.887 174.720 175.800 -0.323 0.000 1.109 175 F CA -0.766 57.107 58.000 -0.212 0.000 0.919 175 F CB 1.769 40.636 39.000 -0.221 0.000 1.211 175 F HN 0.406 nan 8.300 nan 0.000 0.446 176 Y N 4.305 124.583 120.300 -0.037 0.000 2.308 176 Y HA 0.673 5.223 4.550 0.000 0.000 0.329 176 Y C 0.381 176.199 175.900 -0.136 0.000 1.111 176 Y CA -0.503 57.548 58.100 -0.081 0.000 1.179 176 Y CB 1.290 39.694 38.460 -0.093 0.000 1.201 176 Y HN 0.518 nan 8.280 nan 0.000 0.483 177 M N 0.962 120.525 119.600 -0.062 0.000 2.682 177 M HA 0.543 5.023 4.480 0.000 0.000 0.272 177 M C -2.067 174.195 176.300 -0.063 0.000 1.232 177 M CA -0.908 54.307 55.300 -0.140 0.000 0.849 177 M CB 1.819 34.323 32.600 -0.160 0.000 1.695 177 M HN 0.226 nan 8.290 nan 0.000 0.481 178 F N 3.163 123.128 119.950 0.025 0.000 2.427 178 F HA 0.353 4.880 4.527 0.000 0.000 0.352 178 F C 0.837 176.643 175.800 0.010 0.000 1.100 178 F CA -0.414 57.600 58.000 0.024 0.000 1.191 178 F CB 0.486 39.502 39.000 0.027 0.000 1.128 178 F HN 0.747 nan 8.300 nan 0.000 0.533 179 N N 1.268 120.102 118.700 0.224 0.000 2.443 179 N HA 0.045 4.785 4.740 0.000 0.000 0.294 179 N C 0.477 176.039 175.510 0.086 0.000 1.289 179 N CA -0.310 52.811 53.050 0.117 0.000 0.966 179 N CB 0.126 38.661 38.487 0.080 0.000 1.122 179 N HN 0.376 nan 8.380 nan 0.000 0.569 180 D N -0.995 119.435 120.400 0.051 0.000 2.263 180 D HA -0.092 4.548 4.640 0.000 0.000 0.208 180 D C 0.422 176.723 176.300 0.003 0.000 0.971 180 D CA 0.969 54.985 54.000 0.028 0.000 0.867 180 D CB -0.243 40.568 40.800 0.020 0.000 0.929 180 D HN 0.510 nan 8.370 nan 0.000 0.492 181 N N 0.638 119.338 118.700 -0.000 0.000 2.336 181 N HA -0.010 4.730 4.740 0.000 0.000 0.189 181 N C 0.284 175.748 175.510 -0.077 0.000 1.113 181 N CA 0.042 53.076 53.050 -0.027 0.000 0.858 181 N CB 0.717 39.198 38.487 -0.010 0.000 0.970 181 N HN 0.070 nan 8.380 nan 0.000 0.471 182 K N 0.357 120.694 120.400 -0.105 0.000 3.341 182 K HA -0.179 4.141 4.320 0.000 0.000 0.305 182 K C -0.302 176.133 176.600 -0.275 0.000 1.270 182 K CA 0.344 56.423 56.287 -0.346 0.000 0.897 182 K CB -1.760 30.465 32.500 -0.458 0.000 1.264 182 K HN 0.312 nan 8.250 nan 0.000 0.468 183 N N 0.988 119.685 118.700 -0.006 0.000 2.514 183 N HA 0.070 4.810 4.740 0.000 0.000 0.277 183 N C -0.730 174.972 175.510 0.319 0.000 1.126 183 N CA 0.153 53.275 53.050 0.119 0.000 0.978 183 N CB 1.171 39.704 38.487 0.078 0.000 1.106 183 N HN 0.128 nan 8.380 nan 0.000 0.461 184 S N 2.471 118.394 115.700 0.372 0.000 2.481 184 S HA 0.427 4.897 4.470 0.000 0.000 0.276 184 S C -0.346 174.378 174.600 0.208 0.000 1.247 184 S CA -0.647 57.756 58.200 0.338 0.000 1.053 184 S CB -0.638 62.739 63.200 0.294 0.000 0.925 184 S HN 0.380 nan 8.310 nan 0.000 0.491 185 V N 2.446 122.435 119.914 0.124 0.000 2.914 185 V HA 1.000 5.120 4.120 0.000 0.000 0.314 185 V C -0.167 175.827 176.094 -0.168 0.000 1.084 185 V CA -1.129 61.180 62.300 0.014 0.000 0.963 185 V CB 1.308 33.137 31.823 0.011 0.000 1.025 185 V HN 0.982 nan 8.190 nan 0.000 0.432 186 A N 2.629 125.251 122.820 -0.330 0.000 2.317 186 A HA 0.915 5.235 4.320 0.000 0.000 0.327 186 A C -0.645 176.789 177.584 -0.252 0.000 1.178 186 A CA -0.653 51.038 52.037 -0.577 0.000 0.817 186 A CB 1.425 19.832 19.000 -0.987 0.000 1.189 186 A HN 1.408 nan 8.150 nan 0.000 0.489 187 V N 1.413 121.221 119.914 -0.176 0.000 2.789 187 V HA 0.903 5.023 4.120 0.000 0.000 0.311 187 V C 0.570 176.779 176.094 0.192 0.000 1.073 187 V CA 0.340 62.648 62.300 0.012 0.000 0.921 187 V CB 1.659 33.462 31.823 -0.033 0.000 1.009 187 V HN 1.563 nan 8.190 nan 0.000 0.426 188 G N 2.293 111.284 108.800 0.317 0.000 2.500 188 G HA2 0.671 4.631 3.960 0.000 0.000 0.299 188 G HA3 0.671 4.631 3.960 0.000 0.000 0.299 188 G C -1.842 173.309 174.900 0.418 0.000 1.242 188 G CA 0.035 45.369 45.100 0.391 0.000 0.859 188 G HN 1.336 nan 8.290 nan 0.000 0.481 189 Y N -1.845 118.541 120.300 0.144 0.000 2.656 189 Y HA 0.780 5.330 4.550 0.000 0.000 0.334 189 Y C -1.564 174.359 175.900 0.037 0.000 1.179 189 Y CA -1.498 56.672 58.100 0.116 0.000 1.050 189 Y CB 1.487 40.016 38.460 0.113 0.000 1.308 189 Y HN 0.620 nan 8.280 nan 0.000 0.456 190 V N 2.315 122.187 119.914 -0.069 0.000 2.588 190 V HA 0.730 4.850 4.120 0.000 0.000 0.304 190 V C 0.363 176.548 176.094 0.152 0.000 1.042 190 V CA -0.428 61.779 62.300 -0.155 0.000 0.877 190 V CB 1.609 33.371 31.823 -0.102 0.000 0.996 190 V HN 1.177 nan 8.190 nan 0.000 0.425 191 G N 1.807 110.722 108.800 0.192 0.000 2.380 191 G HA2 0.319 4.279 3.960 0.000 0.000 0.262 191 G HA3 0.319 4.279 3.960 0.000 0.000 0.262 191 G C 0.407 175.392 174.900 0.143 0.000 1.243 191 G CA -0.140 45.136 45.100 0.294 0.000 0.865 191 G HN 0.884 nan 8.290 nan 0.000 0.513 192 C N 2.253 121.626 119.300 0.122 0.000 2.881 192 C HA 0.629 5.089 4.460 0.000 0.000 0.290 192 C C 1.657 176.695 174.990 0.080 0.000 1.362 192 C CA 0.109 59.178 59.018 0.086 0.000 1.757 192 C CB -1.587 26.195 27.740 0.070 0.000 2.265 192 C HN 1.384 nan 8.230 nan 0.000 0.600 193 G N 1.993 110.843 108.800 0.084 0.000 2.553 193 G HA2 -0.221 3.739 3.960 0.000 0.000 0.242 193 G HA3 -0.221 3.739 3.960 0.000 0.000 0.242 193 G C 0.564 175.498 174.900 0.057 0.000 1.277 193 G CA 0.340 45.482 45.100 0.069 0.000 0.910 193 G HN 0.926 nan 8.290 nan 0.000 0.576 194 S N -1.700 114.030 115.700 0.050 0.000 2.701 194 S HA 0.562 5.032 4.470 0.000 0.000 0.242 194 S C 0.241 174.865 174.600 0.041 0.000 1.025 194 S CA 0.711 58.935 58.200 0.041 0.000 1.016 194 S CB 0.862 64.082 63.200 0.033 0.000 0.977 194 S HN 1.262 nan 8.310 nan 0.000 0.546 195 V N 2.281 122.224 119.914 0.048 0.000 2.427 195 V HA 0.660 4.780 4.120 0.000 0.000 0.286 195 V C 1.424 177.551 176.094 0.054 0.000 1.034 195 V CA -0.081 62.248 62.300 0.048 0.000 0.893 195 V CB 1.095 32.948 31.823 0.051 0.000 0.982 195 V HN 0.418 nan 8.190 nan 0.000 0.452 196 A N 3.251 126.102 122.820 0.051 0.000 1.898 196 A HA 0.044 4.364 4.320 0.000 0.000 0.216 196 A C 1.244 178.868 177.584 0.066 0.000 1.181 196 A CA 1.482 53.553 52.037 0.056 0.000 0.620 196 A CB -0.613 18.416 19.000 0.049 0.000 0.819 196 A HN 0.963 nan 8.150 nan 0.000 0.442 197 D N 0.049 120.487 120.400 0.065 0.000 2.359 197 D HA 0.577 5.217 4.640 0.000 0.000 0.230 197 D C -0.348 175.999 176.300 0.078 0.000 1.118 197 D CA -0.520 53.523 54.000 0.072 0.000 0.844 197 D CB 0.246 41.084 40.800 0.064 0.000 1.059 197 D HN 0.341 nan 8.370 nan 0.000 0.493 198 L N 2.047 123.326 121.223 0.093 0.000 2.380 198 L HA 0.387 4.727 4.340 0.000 0.000 0.273 198 L C 1.511 178.436 176.870 0.091 0.000 1.138 198 L CA -0.662 54.238 54.840 0.100 0.000 0.832 198 L CB 1.502 43.636 42.059 0.125 0.000 1.124 198 L HN 0.655 nan 8.230 nan 0.000 0.454 199 S N 0.734 116.486 115.700 0.086 0.000 2.624 199 S HA 0.097 4.567 4.470 0.000 0.000 0.263 199 S C 0.908 175.539 174.600 0.051 0.000 1.287 199 S CA -0.398 57.842 58.200 0.066 0.000 0.990 199 S CB 1.260 64.513 63.200 0.087 0.000 0.950 199 S HN 0.696 nan 8.310 nan 0.000 0.561 200 E N 1.521 121.691 120.200 -0.051 0.000 2.130 200 E HA -0.142 4.208 4.350 0.000 0.000 0.196 200 E C 1.848 178.530 176.600 0.138 0.000 0.998 200 E CA 1.675 57.986 56.400 -0.147 0.000 0.806 200 E CB -1.142 28.255 29.700 -0.505 0.000 0.738 200 E HN 0.733 nan 8.360 nan 0.000 0.459 201 A N 1.125 124.025 122.820 0.132 0.000 1.898 201 A HA -0.171 4.149 4.320 0.000 0.000 0.216 201 A C 1.830 179.512 177.584 0.162 0.000 1.181 201 A CA 1.582 53.721 52.037 0.170 0.000 0.620 201 A CB -0.549 18.544 19.000 0.156 0.000 0.819 201 A HN 0.196 nan 8.150 nan 0.000 0.442 202 D N -0.733 119.752 120.400 0.142 0.000 2.097 202 D HA -0.164 4.476 4.640 0.000 0.000 0.195 202 D C 1.814 178.210 176.300 0.159 0.000 0.989 202 D CA 1.803 55.880 54.000 0.130 0.000 0.827 202 D CB -0.360 40.509 40.800 0.115 0.000 0.966 202 D HN 0.406 nan 8.370 nan 0.000 0.456 203 M N 1.002 120.734 119.600 0.218 0.000 2.229 203 M HA -0.095 4.385 4.480 0.000 0.000 0.264 203 M C 1.642 178.086 176.300 0.240 0.000 1.063 203 M CA 1.456 56.923 55.300 0.279 0.000 1.114 203 M CB 0.003 32.858 32.600 0.426 0.000 1.387 203 M HN -0.196 nan 8.290 nan 0.000 0.420 204 K N -0.724 119.834 120.400 0.264 0.000 2.097 204 K HA -0.119 4.201 4.320 0.000 0.000 0.205 204 K C 2.168 178.818 176.600 0.084 0.000 1.050 204 K CA 1.356 57.733 56.287 0.149 0.000 0.938 204 K CB -0.176 32.438 32.500 0.190 0.000 0.718 204 K HN 0.397 nan 8.250 nan 0.000 0.442 205 R N 0.505 121.064 120.500 0.099 0.000 2.081 205 R HA -0.105 4.235 4.340 0.000 0.000 0.235 205 R C 2.333 178.657 176.300 0.040 0.000 1.131 205 R CA 1.121 57.259 56.100 0.063 0.000 0.960 205 R CB -0.401 29.941 30.300 0.069 0.000 0.856 205 R HN -0.005 nan 8.270 nan 0.000 0.436 206 V N 0.418 120.368 119.914 0.061 0.000 2.255 206 V HA -0.245 3.875 4.120 0.000 0.000 0.247 206 V C 2.333 178.433 176.094 0.009 0.000 1.051 206 V CA 1.774 64.101 62.300 0.045 0.000 1.018 206 V CB -0.349 31.525 31.823 0.086 0.000 0.641 206 V HN 0.142 nan 8.190 nan 0.000 0.445 207 V N -0.623 119.292 119.914 0.002 0.000 2.332 207 V HA -0.256 3.864 4.120 0.000 0.000 0.248 207 V C 2.396 178.410 176.094 -0.133 0.000 1.055 207 V CA 1.724 63.952 62.300 -0.120 0.000 1.038 207 V CB -0.636 31.039 31.823 -0.247 0.000 0.651 207 V HN 0.389 nan 8.190 nan 0.000 0.450 208 L N 0.303 121.481 121.223 -0.076 0.000 2.042 208 L HA -0.168 4.172 4.340 0.000 0.000 0.210 208 L C 2.743 179.560 176.870 -0.088 0.000 1.076 208 L CA 2.365 57.163 54.840 -0.069 0.000 0.749 208 L CB -1.046 41.000 42.059 -0.021 0.000 0.893 208 L HN 0.460 nan 8.230 nan 0.000 0.432 209 S N -1.245 114.408 115.700 -0.078 0.000 2.371 209 S HA -0.149 4.321 4.470 0.000 0.000 0.224 209 S C 2.061 176.574 174.600 -0.146 0.000 1.029 209 S CA 1.014 59.157 58.200 -0.094 0.000 0.978 209 S CB -0.356 62.797 63.200 -0.078 0.000 0.833 209 S HN 0.275 nan 8.310 nan 0.000 0.466 210 L N 2.055 123.184 121.223 -0.157 0.000 1.990 210 L HA -0.036 4.304 4.340 0.000 0.000 0.213 210 L C 2.402 179.096 176.870 -0.293 0.000 1.072 210 L CA 1.878 56.590 54.840 -0.212 0.000 0.755 210 L CB -0.980 40.972 42.059 -0.178 0.000 0.889 210 L HN 0.256 nan 8.230 nan 0.000 0.432 211 V N -0.787 118.938 119.914 -0.315 0.000 2.392 211 V HA -0.329 3.791 4.120 0.000 0.000 0.249 211 V C 2.462 178.315 176.094 -0.401 0.000 1.059 211 V CA 2.160 64.200 62.300 -0.434 0.000 1.051 211 V CB -1.138 30.466 31.823 -0.366 0.000 0.658 211 V HN 0.569 nan 8.190 nan 0.000 0.455 212 T N -0.099 114.325 114.554 -0.216 0.000 2.788 212 T HA -0.200 4.151 4.350 0.000 0.000 0.268 212 T C 1.833 176.460 174.700 -0.121 0.000 1.044 212 T CA 1.808 63.844 62.100 -0.106 0.000 1.139 212 T CB -0.268 68.564 68.868 -0.061 0.000 0.867 212 T HN 0.388 nan 8.240 nan 0.000 0.454 213 M N 0.265 119.738 119.600 -0.211 0.000 2.200 213 M HA 0.084 4.564 4.480 0.000 0.000 0.265 213 M C 2.136 178.289 176.300 -0.245 0.000 1.066 213 M CA 1.276 56.407 55.300 -0.281 0.000 1.127 213 M CB -0.496 31.800 32.600 -0.506 0.000 1.379 213 M HN 0.181 nan 8.290 nan 0.000 0.420 214 L N -0.997 120.043 121.223 -0.305 0.000 2.083 214 L HA -0.210 4.130 4.340 0.000 0.000 0.209 214 L C 2.042 178.876 176.870 -0.061 0.000 1.083 214 L CA 1.409 56.075 54.840 -0.289 0.000 0.752 214 L CB -0.840 40.833 42.059 -0.644 0.000 0.899 214 L HN 0.404 nan 8.230 nan 0.000 0.433 215 H N -1.490 117.556 119.070 -0.039 0.000 2.547 215 H HA -0.073 4.483 4.556 0.000 0.000 0.272 215 H C 1.143 176.451 175.328 -0.034 0.000 0.989 215 H CA 0.240 56.277 56.048 -0.018 0.000 1.214 215 H CB 0.385 30.137 29.762 -0.018 0.000 1.389 215 H HN 0.281 nan 8.280 nan 0.000 0.577 216 D N -0.226 120.219 120.400 0.075 0.000 2.398 216 D HA 0.069 4.709 4.640 0.000 0.000 0.210 216 D C -0.236 176.100 176.300 0.061 0.000 1.094 216 D CA 0.236 54.269 54.000 0.056 0.000 0.839 216 D CB 0.549 41.381 40.800 0.055 0.000 0.963 216 D HN 0.344 nan 8.370 nan 0.000 0.506 217 N N 0.413 119.144 118.700 0.052 0.000 2.249 217 N HA 0.194 4.934 4.740 0.000 0.000 0.296 217 N C -0.365 175.182 175.510 0.062 0.000 1.051 217 N CA -0.327 52.775 53.050 0.088 0.000 0.815 217 N CB 2.119 40.687 38.487 0.134 0.000 1.487 217 N HN -0.115 nan 8.380 nan 0.000 0.475 218 K N 2.309 122.747 120.400 0.063 0.000 2.316 218 K HA 0.512 4.833 4.320 0.000 0.000 0.289 218 K C -0.481 176.168 176.600 0.082 0.000 1.070 218 K CA -0.058 56.260 56.287 0.052 0.000 0.928 218 K CB -0.164 32.355 32.500 0.031 0.000 1.039 218 K HN 0.507 nan 8.250 nan 0.000 0.480 219 L N 1.874 123.144 121.223 0.078 0.000 2.455 219 L HA 0.340 4.680 4.340 0.000 0.000 0.264 219 L C 1.372 178.300 176.870 0.097 0.000 0.968 219 L CA -0.855 54.037 54.840 0.087 0.000 0.827 219 L CB 2.679 44.772 42.059 0.056 0.000 1.317 219 L HN 0.758 nan 8.230 nan 0.000 0.407 220 S N 0.525 116.291 115.700 0.110 0.000 2.478 220 S HA 0.076 4.546 4.470 0.000 0.000 0.222 220 S C 0.390 175.096 174.600 0.177 0.000 1.008 220 S CA 0.212 58.498 58.200 0.143 0.000 0.928 220 S CB 0.220 63.515 63.200 0.160 0.000 0.781 220 S HN 0.617 nan 8.310 nan 0.000 0.518 221 K N -0.036 120.447 120.400 0.137 0.000 2.498 221 K HA 0.581 4.901 4.320 0.000 0.000 0.254 221 K C -2.216 174.426 176.600 0.070 0.000 0.933 221 K CA -1.008 55.364 56.287 0.143 0.000 0.806 221 K CB 1.838 34.425 32.500 0.144 0.000 1.301 221 K HN 0.163 nan 8.250 nan 0.000 0.432 222 L N 2.057 123.316 121.223 0.059 0.000 2.365 222 L HA 0.603 4.943 4.340 0.000 0.000 0.273 222 L C -1.410 175.489 176.870 0.048 0.000 1.000 222 L CA 0.226 55.069 54.840 0.004 0.000 0.819 222 L CB 2.293 44.314 42.059 -0.062 0.000 1.284 222 L HN 0.660 nan 8.230 nan 0.000 0.418 223 T N 4.126 118.698 114.554 0.029 0.000 2.824 223 T HA 0.663 5.013 4.350 0.000 0.000 0.282 223 T C -1.041 173.657 174.700 -0.004 0.000 0.993 223 T CA -0.408 61.738 62.100 0.076 0.000 0.967 223 T CB 1.633 70.573 68.868 0.121 0.000 0.960 223 T HN 0.371 nan 8.240 nan 0.000 0.441 224 V N 3.727 123.665 119.914 0.040 0.000 2.409 224 V HA 0.462 4.582 4.120 0.000 0.000 0.291 224 V C -0.286 175.783 176.094 -0.040 0.000 1.020 224 V CA -0.783 61.474 62.300 -0.072 0.000 0.848 224 V CB 1.789 33.598 31.823 -0.023 0.000 0.990 224 V HN 0.717 nan 8.190 nan 0.000 0.430 225 V N 5.418 125.183 119.914 -0.249 0.000 2.347 225 V HA 0.415 4.535 4.120 0.000 0.000 0.280 225 V C -0.371 175.647 176.094 -0.126 0.000 1.021 225 V CA -0.449 61.762 62.300 -0.149 0.000 0.847 225 V CB 1.105 32.625 31.823 -0.505 0.000 0.990 225 V HN 0.668 nan 8.190 nan 0.000 0.444 226 F N 3.625 123.539 119.950 -0.061 0.000 2.462 226 F HA 0.272 4.799 4.527 0.000 0.000 0.360 226 F C 1.335 177.136 175.800 0.003 0.000 1.134 226 F CA -0.012 57.945 58.000 -0.070 0.000 1.148 226 F CB 0.436 39.353 39.000 -0.139 0.000 1.147 226 F HN 0.556 nan 8.300 nan 0.000 0.550 227 E N 5.240 125.510 120.200 0.117 0.000 2.609 227 E HA 0.221 4.571 4.350 0.000 0.000 0.208 227 E C -0.208 176.452 176.600 0.100 0.000 1.013 227 E CA -0.006 56.468 56.400 0.122 0.000 1.093 227 E CB 0.257 30.031 29.700 0.125 0.000 1.129 227 E HN 0.579 nan 8.360 nan 0.000 0.450 228 I N -2.909 117.737 120.570 0.127 0.000 2.934 228 I HA 0.473 4.643 4.170 0.000 0.000 0.306 228 I C -0.606 175.607 176.117 0.160 0.000 1.110 228 I CA -1.348 60.026 61.300 0.123 0.000 1.019 228 I CB 1.850 39.915 38.000 0.108 0.000 1.227 228 I HN -0.269 nan 8.210 nan 0.000 0.434 229 N N 2.324 121.101 118.700 0.128 0.000 2.479 229 N HA 0.593 5.333 4.740 0.000 0.000 0.285 229 N C -1.150 174.443 175.510 0.137 0.000 1.075 229 N CA -0.383 52.738 53.050 0.117 0.000 0.967 229 N CB 2.588 41.131 38.487 0.093 0.000 1.137 229 N HN 0.450 nan 8.380 nan 0.000 0.472 230 V N 1.789 121.780 119.914 0.128 0.000 2.733 230 V HA 0.113 4.233 4.120 0.000 0.000 0.306 230 V C -0.833 175.378 176.094 0.195 0.000 1.084 230 V CA -0.895 61.498 62.300 0.155 0.000 0.905 230 V CB 2.242 34.151 31.823 0.143 0.000 1.010 230 V HN 0.756 nan 8.190 nan 0.000 0.424 231 D N 4.063 124.570 120.400 0.178 0.000 2.398 231 D HA 0.178 4.818 4.640 0.000 0.000 0.247 231 D C 0.905 177.355 176.300 0.249 0.000 1.227 231 D CA -0.356 53.742 54.000 0.163 0.000 0.980 231 D CB 0.860 41.711 40.800 0.085 0.000 1.106 231 D HN 0.376 nan 8.370 nan 0.000 0.493 232 K N -0.660 119.815 120.400 0.124 0.000 2.063 232 K HA -0.140 4.180 4.320 0.000 0.000 0.208 232 K C 1.705 178.436 176.600 0.219 0.000 1.048 232 K CA 1.356 57.726 56.287 0.139 0.000 0.928 232 K CB -0.118 32.346 32.500 -0.059 0.000 0.713 232 K HN 0.336 nan 8.250 nan 0.000 0.442 233 N N 0.798 119.584 118.700 0.143 0.000 2.142 233 N HA -0.155 4.585 4.740 0.000 0.000 0.186 233 N C 1.704 177.335 175.510 0.202 0.000 1.023 233 N CA 0.895 54.029 53.050 0.141 0.000 0.852 233 N CB -0.192 38.343 38.487 0.079 0.000 0.998 233 N HN 0.072 nan 8.380 nan 0.000 0.424 234 L N 0.139 121.488 121.223 0.211 0.000 2.156 234 L HA 0.046 4.386 4.340 0.000 0.000 0.208 234 L C 1.979 179.058 176.870 0.348 0.000 1.095 234 L CA 1.009 56.007 54.840 0.263 0.000 0.770 234 L CB -0.691 41.491 42.059 0.205 0.000 0.914 234 L HN -0.015 nan 8.230 nan 0.000 0.439 235 F N 0.445 120.492 119.950 0.162 0.000 2.095 235 F HA -0.228 4.300 4.527 0.000 0.000 0.298 235 F C 2.760 178.656 175.800 0.160 0.000 1.104 235 F CA 2.020 60.062 58.000 0.071 0.000 1.232 235 F CB -0.350 38.643 39.000 -0.011 0.000 0.987 235 F HN 0.050 nan 8.300 nan 0.000 0.475 236 R N -0.689 119.936 120.500 0.207 0.000 2.091 236 R HA -0.242 4.098 4.340 0.000 0.000 0.238 236 R C 2.412 178.725 176.300 0.023 0.000 1.136 236 R CA 1.947 58.079 56.100 0.053 0.000 0.959 236 R CB -0.890 29.468 30.300 0.097 0.000 0.856 236 R HN 0.427 nan 8.270 nan 0.000 0.437 237 F N 0.529 120.480 119.950 0.002 0.000 2.186 237 F HA -0.193 4.334 4.527 0.000 0.000 0.299 237 F C 1.839 177.615 175.800 -0.039 0.000 1.090 237 F CA 1.339 59.342 58.000 0.006 0.000 1.307 237 F CB -0.490 38.541 39.000 0.052 0.000 1.019 237 F HN 0.059 nan 8.300 nan 0.000 0.489 238 F N 0.184 120.069 119.950 -0.108 0.000 2.126 238 F HA -0.217 4.310 4.527 0.000 0.000 0.299 238 F C 1.728 177.252 175.800 -0.460 0.000 1.096 238 F CA 1.535 59.391 58.000 -0.239 0.000 1.255 238 F CB -0.545 38.414 39.000 -0.068 0.000 0.997 238 F HN -0.029 nan 8.300 nan 0.000 0.479 239 L N 0.823 121.689 121.223 -0.596 0.000 2.072 239 L HA -0.124 4.216 4.340 0.000 0.000 0.205 239 L C 2.325 178.551 176.870 -1.074 0.000 1.079 239 L CA 1.723 55.970 54.840 -0.990 0.000 0.752 239 L CB -1.325 40.257 42.059 -0.795 0.000 0.906 239 L HN 0.225 nan 8.230 nan 0.000 0.436 240 E N -1.451 118.416 120.200 -0.555 0.000 2.110 240 E HA -0.174 4.176 4.350 0.000 0.000 0.193 240 E C 1.939 178.404 176.600 -0.225 0.000 0.988 240 E CA 1.719 57.990 56.400 -0.214 0.000 0.804 240 E CB -0.140 29.546 29.700 -0.023 0.000 0.745 240 E HN 0.449 nan 8.360 nan 0.000 0.458 241 T N 1.526 115.785 114.554 -0.492 0.000 2.812 241 T HA -0.104 4.246 4.350 0.000 0.000 0.264 241 T C 1.849 176.352 174.700 -0.329 0.000 1.042 241 T CA 0.695 62.546 62.100 -0.415 0.000 1.140 241 T CB -0.240 68.177 68.868 -0.751 0.000 0.870 241 T HN 0.040 nan 8.240 nan 0.000 0.445 242 L N 0.852 121.708 121.223 -0.611 0.000 2.013 242 L HA -0.080 4.260 4.340 0.000 0.000 0.212 242 L C 1.954 178.698 176.870 -0.211 0.000 1.073 242 L CA 1.904 56.409 54.840 -0.558 0.000 0.753 242 L CB -0.969 40.530 42.059 -0.933 0.000 0.890 242 L HN 0.101 nan 8.230 nan 0.000 0.432 243 F N -1.134 118.650 119.950 -0.277 0.000 2.102 243 F HA -0.202 4.325 4.527 0.000 0.000 0.298 243 F C 2.545 178.225 175.800 -0.200 0.000 1.105 243 F CA 1.420 59.200 58.000 -0.368 0.000 1.239 243 F CB -1.624 36.956 39.000 -0.700 0.000 0.991 243 F HN 0.208 nan 8.300 nan 0.000 0.474 244 Y N 1.310 121.705 120.300 0.157 0.000 2.181 244 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 244 Y C 2.272 178.249 175.900 0.129 0.000 1.146 244 Y CA 1.719 59.968 58.100 0.248 0.000 1.164 244 Y CB -0.315 38.264 38.460 0.198 0.000 0.982 244 Y HN -0.022 nan 8.280 nan 0.000 0.515 245 E N -1.068 119.147 120.200 0.025 0.000 2.152 245 E HA -0.201 4.149 4.350 0.000 0.000 0.192 245 E C 1.923 178.548 176.600 0.042 0.000 0.983 245 E CA 0.932 57.303 56.400 -0.049 0.000 0.818 245 E CB -0.702 28.980 29.700 -0.029 0.000 0.758 245 E HN 0.567 nan 8.360 nan 0.000 0.467 246 Y N 1.212 121.456 120.300 -0.094 0.000 2.184 246 Y HA -0.017 4.533 4.550 0.000 0.000 0.290 246 Y C 1.071 177.093 175.900 0.203 0.000 1.129 246 Y CA 0.302 58.387 58.100 -0.024 0.000 1.144 246 Y CB -0.277 38.152 38.460 -0.052 0.000 0.995 246 Y HN -0.024 nan 8.280 nan 0.000 0.513 247 M N 1.583 121.182 119.600 -0.002 0.000 2.260 247 M HA 0.085 4.565 4.480 0.000 0.000 0.348 247 M C -0.674 175.589 176.300 -0.061 0.000 1.342 247 M CA 0.848 56.053 55.300 -0.159 0.000 1.040 247 M CB 0.075 32.427 32.600 -0.414 0.000 1.810 247 M HN 0.101 nan 8.290 nan 0.000 0.453 248 T N 4.386 118.954 114.554 0.023 0.000 2.779 248 T HA 0.225 4.575 4.350 0.000 0.000 0.280 248 T C -0.930 173.800 174.700 0.051 0.000 0.987 248 T CA -0.598 61.508 62.100 0.010 0.000 0.966 248 T CB 0.717 69.555 68.868 -0.049 0.000 0.933 248 T HN 0.569 nan 8.240 nan 0.000 0.442 249 D N 2.739 123.191 120.400 0.087 0.000 2.374 249 D HA 0.091 4.731 4.640 0.000 0.000 0.240 249 D C 0.511 176.828 176.300 0.028 0.000 1.229 249 D CA -0.145 53.923 54.000 0.113 0.000 0.895 249 D CB 0.618 41.478 40.800 0.100 0.000 1.046 249 D HN 0.531 nan 8.370 nan 0.000 0.498 250 E N 2.760 122.954 120.200 -0.010 0.000 2.496 250 E HA 0.106 4.456 4.350 0.000 0.000 0.200 250 E C 1.338 177.865 176.600 -0.122 0.000 1.016 250 E CA -0.199 56.178 56.400 -0.038 0.000 0.962 250 E CB 0.640 30.323 29.700 -0.028 0.000 1.071 250 E HN 0.364 nan 8.360 nan 0.000 0.457 251 R N -0.172 120.177 120.500 -0.251 0.000 2.115 251 R HA -0.052 4.288 4.340 0.000 0.000 0.230 251 R C 0.938 176.826 176.300 -0.686 0.000 1.111 251 R CA 1.139 56.912 56.100 -0.544 0.000 0.976 251 R CB 0.005 29.772 30.300 -0.888 0.000 0.870 251 R HN 0.145 nan 8.270 nan 0.000 0.445 252 F N 0.582 120.457 119.950 -0.125 0.000 2.664 252 F HA 0.183 4.710 4.527 0.000 0.000 0.303 252 F C 0.457 176.220 175.800 -0.062 0.000 1.092 252 F CA -0.211 57.712 58.000 -0.127 0.000 1.305 252 F CB 0.315 39.213 39.000 -0.170 0.000 1.054 252 F HN -0.365 nan 8.300 nan 0.000 0.565 253 K N 1.113 121.537 120.400 0.040 0.000 2.144 253 K HA 0.405 4.725 4.320 0.000 0.000 0.270 253 K C 0.448 177.055 176.600 0.012 0.000 1.005 253 K CA -0.103 56.202 56.287 0.030 0.000 0.932 253 K CB 1.605 34.108 32.500 0.005 0.000 1.021 253 K HN 0.152 nan 8.250 nan 0.000 0.462 263 Y N 0.714 120.999 120.300 -0.025 0.000 2.379 263 Y HA 0.444 4.994 4.550 0.000 0.000 0.337 263 Y C 1.847 177.796 175.900 0.082 0.000 1.238 263 Y CA -0.036 58.064 58.100 0.001 0.000 1.405 263 Y CB 0.777 39.141 38.460 -0.161 0.000 1.310 263 Y HN 0.746 nan 8.280 nan 0.000 0.569 264 I N 0.026 120.799 120.570 0.338 0.000 2.948 264 I HA -0.001 4.169 4.170 0.000 0.000 0.290 264 I C 0.391 176.577 176.117 0.115 0.000 1.226 264 I CA -0.117 61.305 61.300 0.204 0.000 1.413 264 I CB 0.670 38.775 38.000 0.174 0.000 1.352 264 I HN 0.666 nan 8.210 nan 0.000 0.597 265 K N 2.493 122.900 120.400 0.013 0.000 2.355 265 K HA 0.263 4.583 4.320 0.000 0.000 0.198 265 K C -0.356 175.918 176.600 -0.544 0.000 1.039 265 K CA 0.005 56.154 56.287 -0.229 0.000 1.075 265 K CB 0.238 32.584 32.500 -0.256 0.000 0.870 265 K HN 0.654 nan 8.250 nan 0.000 0.540 266 H N 0.138 119.252 119.070 0.073 0.000 2.806 266 H HA 0.295 4.851 4.556 0.000 0.000 0.367 266 H C -1.500 173.875 175.328 0.078 0.000 1.136 266 H CA -0.972 55.118 56.048 0.071 0.000 1.178 266 H CB 2.280 32.085 29.762 0.073 0.000 1.718 266 H HN -0.123 nan 8.280 nan 0.000 0.540 267 L N 1.872 123.209 121.223 0.189 0.000 2.372 267 L HA 0.593 4.933 4.340 0.000 0.000 0.274 267 L C -0.199 176.752 176.870 0.136 0.000 0.988 267 L CA -0.193 54.737 54.840 0.149 0.000 0.833 267 L CB 1.526 43.678 42.059 0.155 0.000 1.236 267 L HN 0.770 nan 8.230 nan 0.000 0.410 268 G N 4.032 112.919 108.800 0.145 0.000 2.388 268 G HA2 0.631 4.591 3.960 0.000 0.000 0.330 268 G HA3 0.631 4.591 3.960 0.000 0.000 0.330 268 G C -1.561 173.414 174.900 0.125 0.000 1.142 268 G CA -0.494 44.687 45.100 0.135 0.000 0.908 268 G HN 0.478 nan 8.290 nan 0.000 0.473 269 V N 1.985 121.917 119.914 0.030 0.000 2.577 269 V HA 0.367 4.487 4.120 0.000 0.000 0.303 269 V C -1.310 174.808 176.094 0.040 0.000 1.042 269 V CA -0.795 61.588 62.300 0.139 0.000 0.872 269 V CB 1.383 33.331 31.823 0.207 0.000 0.998 269 V HN 0.687 nan 8.190 nan 0.000 0.423 270 Y N 4.970 125.373 120.300 0.172 0.000 2.341 270 Y HA 0.779 5.330 4.550 0.000 0.000 0.337 270 Y C 0.015 175.972 175.900 0.095 0.000 1.014 270 Y CA -0.493 57.693 58.100 0.143 0.000 1.111 270 Y CB 1.850 40.380 38.460 0.116 0.000 1.194 270 Y HN 0.565 nan 8.280 nan 0.000 0.462 271 I N 2.714 123.359 120.570 0.125 0.000 2.787 271 I HA 0.269 4.439 4.170 0.000 0.000 0.294 271 I C -1.262 174.844 176.117 -0.018 0.000 1.365 271 I CA -0.823 60.443 61.300 -0.058 0.000 1.029 271 I CB 1.709 39.370 38.000 -0.565 0.000 1.313 271 I HN 0.621 nan 8.210 nan 0.000 0.431 272 N N 5.317 124.023 118.700 0.011 0.000 2.458 272 N HA 0.123 4.863 4.740 0.000 0.000 0.258 272 N C -0.262 175.298 175.510 0.083 0.000 1.219 272 N CA 0.716 53.798 53.050 0.054 0.000 0.902 272 N CB 0.243 38.767 38.487 0.062 0.000 1.076 272 N HN 0.618 nan 8.380 nan 0.000 0.455 273 N N 1.349 120.093 118.700 0.075 0.000 2.738 273 N HA -0.212 4.528 4.740 0.000 0.000 0.249 273 N C 0.363 175.931 175.510 0.098 0.000 1.047 273 N CA 0.778 53.867 53.050 0.065 0.000 0.707 273 N CB -1.441 37.072 38.487 0.042 0.000 0.937 273 N HN 0.660 nan 8.380 nan 0.000 0.545 274 A N 0.082 122.941 122.820 0.065 0.000 1.940 274 A HA -0.201 4.119 4.320 0.000 0.000 0.219 274 A C 1.841 179.424 177.584 -0.001 0.000 1.176 274 A CA 1.816 53.871 52.037 0.030 0.000 0.631 274 A CB -0.063 18.917 19.000 -0.033 0.000 0.814 274 A HN 0.361 nan 8.150 nan 0.000 0.446 275 D N -0.410 119.973 120.400 -0.029 0.000 2.182 275 D HA -0.130 4.510 4.640 0.000 0.000 0.201 275 D C 2.198 178.432 176.300 -0.109 0.000 0.986 275 D CA 1.952 55.917 54.000 -0.058 0.000 0.847 275 D CB -0.583 40.190 40.800 -0.046 0.000 0.942 275 D HN 0.660 nan 8.370 nan 0.000 0.467 276 T N -2.362 112.081 114.554 -0.185 0.000 3.072 276 T HA -0.134 4.216 4.350 0.000 0.000 0.266 276 T C 1.696 176.119 174.700 -0.461 0.000 1.127 276 T CA 0.644 62.543 62.100 -0.335 0.000 1.107 276 T CB -0.387 68.205 68.868 -0.461 0.000 0.910 276 T HN 0.155 nan 8.240 nan 0.000 0.513 277 Y N 0.978 121.108 120.300 -0.284 0.000 2.509 277 Y HA 0.428 4.978 4.550 0.000 0.000 0.270 277 Y C 2.462 178.233 175.900 -0.214 0.000 1.103 277 Y CA -0.368 57.481 58.100 -0.418 0.000 1.278 277 Y CB 0.101 37.943 38.460 -1.029 0.000 1.087 277 Y HN 0.129 nan 8.280 nan 0.000 0.542 278 K N 0.687 121.070 120.400 -0.027 0.000 2.074 278 K HA -0.244 4.076 4.320 0.000 0.000 0.209 278 K C 1.688 178.313 176.600 0.042 0.000 1.048 278 K CA 1.827 58.120 56.287 0.010 0.000 0.926 278 K CB -0.174 32.310 32.500 -0.027 0.000 0.713 278 K HN 0.401 nan 8.250 nan 0.000 0.444 279 E N 0.489 120.695 120.200 0.010 0.000 2.267 279 E HA -0.174 4.176 4.350 0.000 0.000 0.197 279 E C 1.572 178.198 176.600 0.044 0.000 0.998 279 E CA 0.742 57.150 56.400 0.013 0.000 0.830 279 E CB 0.189 29.877 29.700 -0.019 0.000 0.751 279 E HN 0.258 nan 8.360 nan 0.000 0.491 280 E N -0.099 120.164 120.200 0.105 0.000 2.285 280 E HA -0.083 4.267 4.350 0.000 0.000 0.194 280 E C 2.165 178.849 176.600 0.140 0.000 0.997 280 E CA 0.273 56.758 56.400 0.142 0.000 0.845 280 E CB 0.066 29.955 29.700 0.314 0.000 0.782 280 E HN 0.150 nan 8.360 nan 0.000 0.491 281 V N 2.063 122.081 119.914 0.173 0.000 2.233 281 V HA -0.230 3.890 4.120 0.000 0.000 0.247 281 V C 2.169 178.351 176.094 0.147 0.000 1.050 281 V CA 1.831 64.232 62.300 0.168 0.000 1.010 281 V CB -0.346 31.576 31.823 0.165 0.000 0.637 281 V HN 0.162 nan 8.190 nan 0.000 0.444 282 E N -0.169 120.095 120.200 0.106 0.000 2.274 282 E HA -0.159 4.191 4.350 0.000 0.000 0.194 282 E C 2.096 178.752 176.600 0.094 0.000 0.996 282 E CA 0.719 57.183 56.400 0.106 0.000 0.840 282 E CB -0.210 29.536 29.700 0.077 0.000 0.772 282 E HN 0.599 nan 8.360 nan 0.000 0.491 283 K N 0.979 121.396 120.400 0.028 0.000 2.057 283 K HA -0.072 4.248 4.320 0.000 0.000 0.206 283 K C 2.069 178.613 176.600 -0.092 0.000 1.050 283 K CA 1.156 57.390 56.287 -0.087 0.000 0.935 283 K CB -0.036 32.344 32.500 -0.200 0.000 0.715 283 K HN 0.048 nan 8.250 nan 0.000 0.439 284 A N 1.417 124.242 122.820 0.008 0.000 1.908 284 A HA -0.193 4.127 4.320 0.000 0.000 0.218 284 A C 2.149 179.957 177.584 0.374 0.000 1.181 284 A CA 1.611 53.719 52.037 0.117 0.000 0.627 284 A CB -0.558 18.472 19.000 0.051 0.000 0.818 284 A HN 0.369 nan 8.150 nan 0.000 0.445 285 R N -0.592 120.144 120.500 0.394 0.000 2.092 285 R HA -0.068 4.272 4.340 0.000 0.000 0.231 285 R C 1.933 178.514 176.300 0.469 0.000 1.119 285 R CA 1.513 57.847 56.100 0.391 0.000 0.970 285 R CB -0.286 30.120 30.300 0.177 0.000 0.864 285 R HN 0.352 nan 8.270 nan 0.000 0.440 286 V N 0.007 120.171 119.914 0.417 0.000 2.358 286 V HA -0.234 3.887 4.120 0.000 0.000 0.246 286 V C 1.899 178.372 176.094 0.631 0.000 1.047 286 V CA 1.491 64.114 62.300 0.537 0.000 1.035 286 V CB -0.599 31.450 31.823 0.377 0.000 0.658 286 V HN 0.306 nan 8.190 nan 0.000 0.452 287 Y N -0.454 120.019 120.300 0.290 0.000 2.242 287 Y HA -0.192 4.358 4.550 0.000 0.000 0.291 287 Y C 2.451 178.477 175.900 0.211 0.000 1.137 287 Y CA 0.975 59.203 58.100 0.214 0.000 1.181 287 Y CB -1.200 37.352 38.460 0.155 0.000 0.989 287 Y HN 0.448 nan 8.280 nan 0.000 0.527 288 Y N -0.289 120.228 120.300 0.361 0.000 2.040 288 Y HA -0.370 4.180 4.550 0.000 0.000 0.275 288 Y C 2.337 178.390 175.900 0.255 0.000 1.171 288 Y CA 1.847 60.121 58.100 0.290 0.000 1.123 288 Y CB -1.346 37.332 38.460 0.364 0.000 0.963 288 Y HN 0.054 nan 8.280 nan 0.000 0.493 289 F N 1.120 120.820 119.950 -0.416 0.000 2.134 289 F HA -0.004 4.523 4.527 0.000 0.000 0.299 289 F C 2.471 178.095 175.800 -0.293 0.000 1.097 289 F CA 1.841 59.503 58.000 -0.563 0.000 1.264 289 F CB -0.952 37.861 39.000 -0.310 0.000 1.001 289 F HN 0.160 nan 8.300 nan 0.000 0.479 290 G N -1.106 107.630 108.800 -0.108 0.000 2.440 290 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 290 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 290 G C 1.655 176.447 174.900 -0.180 0.000 1.154 290 G CA 1.459 46.520 45.100 -0.065 0.000 0.767 290 G HN 0.389 nan 8.290 nan 0.000 0.552 291 T N -0.525 113.921 114.554 -0.181 0.000 2.812 291 T HA -0.092 4.258 4.350 0.000 0.000 0.264 291 T C 1.984 176.560 174.700 -0.207 0.000 1.042 291 T CA 1.116 63.080 62.100 -0.227 0.000 1.140 291 T CB -0.254 68.441 68.868 -0.288 0.000 0.870 291 T HN 0.332 nan 8.240 nan 0.000 0.445 292 Y N 0.622 120.710 120.300 -0.352 0.000 2.263 292 Y HA -0.071 4.479 4.550 0.000 0.000 0.292 292 Y C 2.162 177.812 175.900 -0.417 0.000 1.130 292 Y CA 0.467 58.428 58.100 -0.232 0.000 1.179 292 Y CB -0.525 37.666 38.460 -0.448 0.000 0.998 292 Y HN 0.290 nan 8.280 nan 0.000 0.532 293 Y N 0.273 120.008 120.300 -0.941 0.000 2.145 293 Y HA -0.187 4.363 4.550 0.000 0.000 0.286 293 Y C 2.499 178.102 175.900 -0.495 0.000 1.145 293 Y CA 1.892 59.460 58.100 -0.886 0.000 1.148 293 Y CB -0.871 36.980 38.460 -1.015 0.000 0.981 293 Y HN 0.123 nan 8.280 nan 0.000 0.507 294 A N -0.613 122.033 122.820 -0.289 0.000 1.892 294 A HA -0.298 4.022 4.320 0.000 0.000 0.218 294 A C 2.508 179.931 177.584 -0.267 0.000 1.188 294 A CA 2.360 54.254 52.037 -0.239 0.000 0.631 294 A CB -1.602 17.332 19.000 -0.111 0.000 0.822 294 A HN 0.554 nan 8.150 nan 0.000 0.447 295 S N -0.867 114.685 115.700 -0.248 0.000 2.370 295 S HA -0.264 4.206 4.470 0.000 0.000 0.226 295 S C 2.149 176.584 174.600 -0.276 0.000 1.033 295 S CA 1.799 59.896 58.200 -0.171 0.000 1.011 295 S CB -0.449 62.769 63.200 0.031 0.000 0.852 295 S HN 0.678 nan 8.310 nan 0.000 0.457 296 Q N 0.271 119.757 119.800 -0.523 0.000 2.061 296 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 296 Q C 2.337 178.144 176.000 -0.321 0.000 0.984 296 Q CA 1.879 57.391 55.803 -0.484 0.000 0.846 296 Q CB -0.393 27.950 28.738 -0.660 0.000 0.902 296 Q HN 0.556 nan 8.270 nan 0.000 0.421 297 L N 0.136 121.116 121.223 -0.405 0.000 2.017 297 L HA -0.206 4.134 4.340 0.000 0.000 0.208 297 L C 2.356 179.159 176.870 -0.112 0.000 1.073 297 L CA 1.008 55.686 54.840 -0.269 0.000 0.745 297 L CB -0.511 41.353 42.059 -0.324 0.000 0.894 297 L HN 0.244 nan 8.230 nan 0.000 0.432 298 I N 0.207 120.731 120.570 -0.077 0.000 2.142 298 I HA -0.279 3.891 4.170 0.000 0.000 0.240 298 I C 2.832 179.026 176.117 0.128 0.000 1.078 298 I CA 1.310 62.642 61.300 0.055 0.000 1.343 298 I CB -0.586 37.485 38.000 0.119 0.000 1.046 298 I HN 0.187 nan 8.210 nan 0.000 0.405 299 A N 0.974 123.862 122.820 0.114 0.000 2.024 299 A HA 0.037 4.357 4.320 0.000 0.000 0.220 299 A C 1.620 179.221 177.584 0.028 0.000 1.164 299 A CA 0.983 53.109 52.037 0.148 0.000 0.643 299 A CB -0.846 18.215 19.000 0.101 0.000 0.806 299 A HN 0.394 nan 8.150 nan 0.000 0.451 300 A N 1.077 123.909 122.820 0.020 0.000 2.537 300 A HA 0.449 4.769 4.320 0.000 0.000 0.260 300 A C -2.214 175.319 177.584 -0.085 0.000 1.082 300 A CA -0.914 51.102 52.037 -0.034 0.000 0.765 300 A CB -0.424 18.632 19.000 0.094 0.000 1.019 300 A HN 0.294 nan 8.150 nan 0.000 0.507 301 P HA 0.138 nan 4.420 nan 0.000 0.272 301 P C 0.877 178.174 177.300 -0.005 0.000 1.240 301 P CA -0.203 62.828 63.100 -0.115 0.000 0.791 301 P CB 0.585 32.176 31.700 -0.182 0.000 0.978 302 S N 0.593 116.275 115.700 -0.030 0.000 2.442 302 S HA -0.135 4.335 4.470 0.000 0.000 0.236 302 S C 1.525 176.072 174.600 -0.089 0.000 1.007 302 S CA 1.194 59.369 58.200 -0.042 0.000 0.965 302 S CB -0.896 62.264 63.200 -0.067 0.000 0.773 302 S HN 0.651 nan 8.310 nan 0.000 0.504 303 N N 0.701 119.353 118.700 -0.079 0.000 2.270 303 N HA -0.126 4.614 4.740 0.000 0.000 0.181 303 N C 1.279 176.683 175.510 -0.177 0.000 1.016 303 N CA 1.238 54.218 53.050 -0.117 0.000 0.870 303 N CB -0.654 37.748 38.487 -0.142 0.000 0.979 303 N HN 0.460 nan 8.380 nan 0.000 0.431 304 Y N 0.639 120.901 120.300 -0.065 0.000 2.231 304 Y HA 0.155 4.705 4.550 0.000 0.000 0.294 304 Y C 1.269 177.139 175.900 -0.050 0.000 1.120 304 Y CA 0.480 58.573 58.100 -0.011 0.000 1.141 304 Y CB -0.152 38.355 38.460 0.078 0.000 1.022 304 Y HN 0.135 nan 8.280 nan 0.000 0.523 305 C N 3.164 122.523 119.300 0.098 0.000 2.176 305 C HA 0.464 4.924 4.460 0.000 0.000 0.329 305 C C -0.223 174.706 174.990 -0.102 0.000 1.113 305 C CA -0.915 58.107 59.018 0.006 0.000 1.562 305 C CB -2.663 25.089 27.740 0.020 0.000 2.040 305 C HN 0.549 nan 8.230 nan 0.000 0.460 306 N N 4.115 122.689 118.700 -0.209 0.000 2.653 306 N HA 0.657 5.397 4.740 0.000 0.000 0.294 306 N C -2.568 172.796 175.510 -0.242 0.000 1.305 306 N CA -1.788 51.014 53.050 -0.413 0.000 0.827 306 N CB 0.620 38.443 38.487 -1.106 0.000 1.415 306 N HN 0.040 nan 8.380 nan 0.000 0.546 307 P HA -0.043 nan 4.420 nan 0.000 0.222 307 P C 0.834 178.140 177.300 0.010 0.000 1.147 307 P CA 0.618 63.705 63.100 -0.023 0.000 0.790 307 P CB 0.269 32.011 31.700 0.070 0.000 0.780 308 V N -0.110 119.802 119.914 -0.003 0.000 2.426 308 V HA -0.142 3.978 4.120 0.000 0.000 0.242 308 V C 2.493 178.601 176.094 0.023 0.000 1.036 308 V CA 2.222 64.554 62.300 0.053 0.000 1.044 308 V CB -1.420 30.467 31.823 0.107 0.000 0.688 308 V HN 0.230 nan 8.190 nan 0.000 0.462 309 S N -0.119 115.571 115.700 -0.018 0.000 2.402 309 S HA -0.106 4.364 4.470 0.000 0.000 0.229 309 S C 2.038 176.642 174.600 0.008 0.000 1.021 309 S CA 1.229 59.430 58.200 0.002 0.000 0.974 309 S CB -0.463 62.734 63.200 -0.006 0.000 0.800 309 S HN 0.464 nan 8.310 nan 0.000 0.484 310 L N 1.951 123.168 121.223 -0.010 0.000 2.072 310 L HA -0.080 4.260 4.340 0.000 0.000 0.205 310 L C 2.892 179.775 176.870 0.022 0.000 1.079 310 L CA 1.737 56.576 54.840 -0.003 0.000 0.752 310 L CB -0.670 41.377 42.059 -0.019 0.000 0.906 310 L HN 0.638 nan 8.230 nan 0.000 0.436 311 S N -0.711 115.008 115.700 0.031 0.000 2.402 311 S HA -0.144 4.326 4.470 0.000 0.000 0.229 311 S C 1.639 176.264 174.600 0.042 0.000 1.021 311 S CA 1.049 59.278 58.200 0.049 0.000 0.974 311 S CB -0.515 62.730 63.200 0.074 0.000 0.800 311 S HN 0.449 nan 8.310 nan 0.000 0.484 312 N N 2.729 121.451 118.700 0.038 0.000 2.188 312 N HA 0.100 4.840 4.740 0.000 0.000 0.184 312 N C 1.946 177.473 175.510 0.028 0.000 1.018 312 N CA 1.440 54.506 53.050 0.027 0.000 0.858 312 N CB -0.931 37.578 38.487 0.036 0.000 0.989 312 N HN 0.619 nan 8.380 nan 0.000 0.426 313 A N 0.945 123.797 122.820 0.052 0.000 1.902 313 A HA 0.046 4.366 4.320 0.000 0.000 0.217 313 A C 2.347 180.001 177.584 0.116 0.000 1.181 313 A CA 1.808 53.903 52.037 0.097 0.000 0.623 313 A CB -0.795 18.256 19.000 0.085 0.000 0.818 313 A HN 0.300 nan 8.150 nan 0.000 0.443 314 A N -0.597 122.272 122.820 0.082 0.000 1.933 314 A HA -0.004 4.316 4.320 0.000 0.000 0.218 314 A C 2.219 179.790 177.584 -0.022 0.000 1.175 314 A CA 1.794 53.873 52.037 0.071 0.000 0.628 314 A CB -0.834 18.208 19.000 0.071 0.000 0.814 314 A HN 0.372 nan 8.150 nan 0.000 0.444 315 V N 0.039 119.890 119.914 -0.105 0.000 2.358 315 V HA -0.259 3.861 4.120 0.000 0.000 0.246 315 V C 2.538 178.446 176.094 -0.311 0.000 1.047 315 V CA 2.265 64.336 62.300 -0.382 0.000 1.035 315 V CB -0.657 30.916 31.823 -0.417 0.000 0.658 315 V HN 0.830 nan 8.190 nan 0.000 0.452 316 E N 0.085 120.211 120.200 -0.123 0.000 2.085 316 E HA -0.288 4.062 4.350 0.000 0.000 0.194 316 E C 2.205 178.783 176.600 -0.037 0.000 0.994 316 E CA 1.734 58.100 56.400 -0.058 0.000 0.801 316 E CB -0.209 29.518 29.700 0.044 0.000 0.743 316 E HN 0.447 nan 8.360 nan 0.000 0.453 317 L N 0.957 122.198 121.223 0.031 0.000 2.012 317 L HA -0.161 4.179 4.340 0.000 0.000 0.210 317 L C 2.359 179.212 176.870 -0.029 0.000 1.073 317 L CA 2.338 57.190 54.840 0.020 0.000 0.748 317 L CB -0.693 41.384 42.059 0.029 0.000 0.891 317 L HN 0.238 nan 8.230 nan 0.000 0.431 318 A N -1.340 121.454 122.820 -0.043 0.000 1.933 318 A HA -0.249 4.071 4.320 0.000 0.000 0.218 318 A C 2.199 179.805 177.584 0.037 0.000 1.175 318 A CA 1.803 53.848 52.037 0.014 0.000 0.628 318 A CB -0.551 18.492 19.000 0.070 0.000 0.814 318 A HN 0.666 nan 8.150 nan 0.000 0.444 319 Q N -0.529 119.246 119.800 -0.041 0.000 2.172 319 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 319 Q C 1.893 177.884 176.000 -0.015 0.000 0.964 319 Q CA 1.372 57.180 55.803 0.009 0.000 0.855 319 Q CB -0.094 28.621 28.738 -0.037 0.000 0.918 319 Q HN 0.624 nan 8.270 nan 0.000 0.444 320 K N 0.137 120.502 120.400 -0.058 0.000 2.217 320 K HA -0.016 4.304 4.320 0.000 0.000 0.202 320 K C 1.373 177.942 176.600 -0.051 0.000 1.051 320 K CA 0.705 56.938 56.287 -0.090 0.000 0.952 320 K CB 0.275 32.670 32.500 -0.175 0.000 0.736 320 K HN 0.179 nan 8.250 nan 0.000 0.453 321 L N 0.580 121.791 121.223 -0.020 0.000 2.728 321 L HA 0.136 4.476 4.340 0.000 0.000 0.238 321 L C -0.297 176.593 176.870 0.032 0.000 1.143 321 L CA -0.269 54.567 54.840 -0.006 0.000 0.937 321 L CB -0.013 42.035 42.059 -0.019 0.000 1.225 321 L HN 0.152 nan 8.230 nan 0.000 0.507 322 N N 1.110 119.836 118.700 0.043 0.000 2.735 322 N HA -0.167 4.574 4.740 0.000 0.000 0.248 322 N C -0.388 175.173 175.510 0.084 0.000 1.083 322 N CA 0.846 53.933 53.050 0.061 0.000 0.703 322 N CB -1.371 37.137 38.487 0.034 0.000 1.005 322 N HN 0.301 nan 8.380 nan 0.000 0.550 323 L N 0.476 121.774 121.223 0.125 0.000 2.399 323 L HA 0.257 4.597 4.340 0.000 0.000 0.266 323 L C 1.153 178.129 176.870 0.176 0.000 1.114 323 L CA -0.592 54.340 54.840 0.153 0.000 0.804 323 L CB 0.663 42.831 42.059 0.181 0.000 1.146 323 L HN 0.041 nan 8.230 nan 0.000 0.451 324 E N 1.204 121.467 120.200 0.106 0.000 2.404 324 E HA 0.226 4.576 4.350 0.000 0.000 0.261 324 E C -1.437 175.254 176.600 0.152 0.000 1.074 324 E CA 0.162 56.584 56.400 0.036 0.000 0.917 324 E CB 0.549 30.228 29.700 -0.036 0.000 0.965 324 E HN 0.420 nan 8.360 nan 0.000 0.433 325 Y N -1.103 119.230 120.300 0.054 0.000 2.544 325 Y HA 0.610 5.160 4.550 0.000 0.000 0.342 325 Y C -1.107 174.835 175.900 0.070 0.000 1.062 325 Y CA -1.299 56.852 58.100 0.085 0.000 1.023 325 Y CB 1.580 40.097 38.460 0.095 0.000 1.308 325 Y HN 0.279 nan 8.280 nan 0.000 0.457 326 K N 3.690 124.255 120.400 0.274 0.000 2.553 326 K HA 0.515 4.835 4.320 0.000 0.000 0.250 326 K C -2.107 174.684 176.600 0.319 0.000 0.953 326 K CA -0.660 55.754 56.287 0.212 0.000 0.800 326 K CB 1.616 34.184 32.500 0.113 0.000 1.243 326 K HN 0.774 nan 8.250 nan 0.000 0.435 327 I N 5.327 126.069 120.570 0.287 0.000 2.330 327 I HA 0.265 4.435 4.170 0.000 0.000 0.289 327 I C -0.456 175.799 176.117 0.229 0.000 1.001 327 I CA -0.985 60.471 61.300 0.260 0.000 1.193 327 I CB 0.943 39.070 38.000 0.212 0.000 1.345 327 I HN 0.472 nan 8.210 nan 0.000 0.461 328 L N 6.058 127.440 121.223 0.264 0.000 2.276 328 L HA 0.573 4.913 4.340 0.000 0.000 0.286 328 L C 0.984 177.965 176.870 0.186 0.000 1.061 328 L CA 0.199 55.158 54.840 0.198 0.000 0.807 328 L CB 0.994 43.141 42.059 0.147 0.000 1.177 328 L HN 0.681 nan 8.230 nan 0.000 0.429 329 G N 2.030 110.906 108.800 0.128 0.000 2.537 329 G HA2 0.440 4.400 3.960 0.000 0.000 0.297 329 G HA3 0.440 4.400 3.960 0.000 0.000 0.297 329 G C 0.943 175.880 174.900 0.062 0.000 1.310 329 G CA -0.600 44.558 45.100 0.097 0.000 1.027 329 G HN 0.378 nan 8.290 nan 0.000 0.505 330 V N 0.924 120.856 119.914 0.030 0.000 2.332 330 V HA -0.164 3.956 4.120 0.000 0.000 0.248 330 V C 3.454 179.549 176.094 0.001 0.000 1.055 330 V CA 3.145 65.440 62.300 -0.008 0.000 1.038 330 V CB -1.188 30.622 31.823 -0.022 0.000 0.651 330 V HN 0.909 nan 8.190 nan 0.000 0.450 331 K N 0.097 120.506 120.400 0.015 0.000 2.057 331 K HA -0.269 4.052 4.320 0.000 0.000 0.207 331 K C 1.906 178.518 176.600 0.020 0.000 1.049 331 K CA 1.982 58.278 56.287 0.015 0.000 0.931 331 K CB -0.771 31.740 32.500 0.019 0.000 0.714 331 K HN 0.673 nan 8.250 nan 0.000 0.440 332 E N 0.638 120.858 120.200 0.032 0.000 2.072 332 E HA -0.009 4.341 4.350 0.000 0.000 0.191 332 E C 2.089 178.706 176.600 0.029 0.000 0.985 332 E CA 1.218 57.639 56.400 0.036 0.000 0.801 332 E CB -0.276 29.456 29.700 0.053 0.000 0.750 332 E HN 0.487 nan 8.360 nan 0.000 0.452 333 L N 0.896 122.135 121.223 0.028 0.000 2.079 333 L HA -0.205 4.135 4.340 0.000 0.000 0.210 333 L C 2.273 179.151 176.870 0.013 0.000 1.081 333 L CA 1.329 56.183 54.840 0.023 0.000 0.752 333 L CB -0.413 41.660 42.059 0.022 0.000 0.896 333 L HN 0.161 nan 8.230 nan 0.000 0.433 334 E N 0.053 120.254 120.200 0.003 0.000 2.072 334 E HA -0.224 4.127 4.350 0.000 0.000 0.191 334 E C 2.100 178.706 176.600 0.011 0.000 0.985 334 E CA 1.072 57.473 56.400 0.002 0.000 0.801 334 E CB -0.032 29.667 29.700 -0.002 0.000 0.750 334 E HN 0.512 nan 8.360 nan 0.000 0.452 335 E N 0.550 120.759 120.200 0.014 0.000 2.110 335 E HA -0.153 4.197 4.350 0.000 0.000 0.193 335 E C 1.865 178.476 176.600 0.018 0.000 0.988 335 E CA 0.691 57.101 56.400 0.016 0.000 0.804 335 E CB 0.012 29.722 29.700 0.017 0.000 0.745 335 E HN 0.239 nan 8.360 nan 0.000 0.458 336 L N 0.477 121.714 121.223 0.022 0.000 2.610 336 L HA 0.003 4.343 4.340 0.000 0.000 0.232 336 L C 0.338 177.227 176.870 0.032 0.000 1.149 336 L CA 0.228 55.084 54.840 0.027 0.000 0.872 336 L CB -0.067 42.011 42.059 0.033 0.000 0.992 336 L HN 0.036 nan 8.230 nan 0.000 0.447 337 K N -0.193 120.225 120.400 0.029 0.000 3.069 337 K HA -0.201 4.119 4.320 0.000 0.000 0.267 337 K C 0.046 176.675 176.600 0.048 0.000 1.082 337 K CA 0.874 57.181 56.287 0.034 0.000 0.782 337 K CB -1.838 30.682 32.500 0.033 0.000 1.230 337 K HN 0.418 nan 8.250 nan 0.000 0.488 338 M N 0.544 120.179 119.600 0.058 0.000 3.596 338 M HA 0.033 4.513 4.480 0.000 0.000 0.219 338 M C 1.708 178.055 176.300 0.077 0.000 1.471 338 M CA 0.474 55.832 55.300 0.096 0.000 1.644 338 M CB 0.076 32.780 32.600 0.174 0.000 1.083 338 M HN 0.292 nan 8.290 nan 0.000 0.579 339 G N 0.544 109.378 108.800 0.057 0.000 2.443 339 G HA2 -0.092 3.868 3.960 0.000 0.000 0.219 339 G HA3 -0.092 3.868 3.960 0.000 0.000 0.219 339 G C 1.498 176.418 174.900 0.034 0.000 1.131 339 G CA 0.951 46.072 45.100 0.035 0.000 0.775 339 G HN 0.673 nan 8.290 nan 0.000 0.547 340 A N 0.182 123.037 122.820 0.059 0.000 1.872 340 A HA 0.023 4.343 4.320 0.000 0.000 0.214 340 A C 2.204 179.815 177.584 0.045 0.000 1.187 340 A CA 1.614 53.678 52.037 0.045 0.000 0.614 340 A CB -0.639 18.380 19.000 0.032 0.000 0.826 340 A HN 0.424 nan 8.150 nan 0.000 0.442 341 Y N 0.568 120.834 120.300 -0.056 0.000 2.200 341 Y HA -0.048 4.502 4.550 0.000 0.000 0.290 341 Y C 1.809 177.668 175.900 -0.068 0.000 1.137 341 Y CA 1.379 59.448 58.100 -0.051 0.000 1.163 341 Y CB -0.566 37.902 38.460 0.014 0.000 0.988 341 Y HN 0.187 nan 8.280 nan 0.000 0.518 342 L N -0.754 120.364 121.223 -0.174 0.000 2.141 342 L HA -0.195 4.145 4.340 0.000 0.000 0.209 342 L C 2.499 179.240 176.870 -0.215 0.000 1.094 342 L CA 1.362 56.029 54.840 -0.288 0.000 0.763 342 L CB -0.599 41.348 42.059 -0.187 0.000 0.908 342 L HN 0.114 nan 8.230 nan 0.000 0.437 343 S N -0.629 114.955 115.700 -0.193 0.000 2.368 343 S HA -0.146 4.324 4.470 0.000 0.000 0.225 343 S C 2.043 176.298 174.600 -0.576 0.000 1.030 343 S CA 1.116 59.151 58.200 -0.275 0.000 0.999 343 S CB -0.165 62.912 63.200 -0.206 0.000 0.844 343 S HN 0.167 nan 8.310 nan 0.000 0.459 344 V N 1.411 120.959 119.914 -0.609 0.000 2.332 344 V HA -0.151 3.969 4.120 0.000 0.000 0.248 344 V C 2.432 178.381 176.094 -0.242 0.000 1.055 344 V CA 1.976 63.925 62.300 -0.586 0.000 1.038 344 V CB -1.198 30.477 31.823 -0.247 0.000 0.651 344 V HN 0.601 nan 8.190 nan 0.000 0.450 345 G N -1.215 107.481 108.800 -0.173 0.000 2.920 345 G HA2 -0.091 3.869 3.960 0.000 0.000 0.208 345 G HA3 -0.091 3.869 3.960 0.000 0.000 0.208 345 G C 1.498 176.366 174.900 -0.054 0.000 1.159 345 G CA 0.054 45.105 45.100 -0.083 0.000 0.784 345 G HN 0.443 nan 8.290 nan 0.000 0.535 346 K N 0.192 120.551 120.400 -0.067 0.000 2.113 346 K HA -0.084 4.236 4.320 0.000 0.000 0.208 346 K C 2.461 179.079 176.600 0.031 0.000 1.047 346 K CA 1.184 57.462 56.287 -0.016 0.000 0.928 346 K CB -0.161 32.345 32.500 0.010 0.000 0.716 346 K HN 0.262 nan 8.250 nan 0.000 0.446 347 G N 0.199 109.041 108.800 0.071 0.000 2.920 347 G HA2 -0.068 3.892 3.960 0.000 0.000 0.208 347 G HA3 -0.068 3.892 3.960 0.000 0.000 0.208 347 G C 0.239 175.172 174.900 0.055 0.000 1.159 347 G CA -0.173 44.978 45.100 0.086 0.000 0.784 347 G HN 0.159 nan 8.290 nan 0.000 0.535 348 S N 0.043 115.772 115.700 0.049 0.000 2.586 348 S HA 0.352 4.822 4.470 0.000 0.000 0.274 348 S C 1.713 176.293 174.600 -0.033 0.000 1.281 348 S CA -0.545 57.687 58.200 0.054 0.000 1.035 348 S CB 0.851 64.130 63.200 0.131 0.000 0.962 348 S HN 0.300 nan 8.310 nan 0.000 0.512 349 M N 2.909 122.418 119.600 -0.152 0.000 2.492 349 M HA 0.193 4.673 4.480 0.000 0.000 0.262 349 M C -0.850 175.185 176.300 -0.441 0.000 1.090 349 M CA 0.629 55.733 55.300 -0.326 0.000 1.110 349 M CB -0.363 31.967 32.600 -0.450 0.000 1.407 349 M HN 0.534 nan 8.290 nan 0.000 0.470 350 Y N 2.634 122.939 120.300 0.008 0.000 2.350 350 Y HA 0.486 5.036 4.550 0.000 0.000 0.340 350 Y C -2.166 173.737 175.900 0.006 0.000 1.006 350 Y CA -2.879 55.228 58.100 0.011 0.000 1.166 350 Y CB -0.017 38.456 38.460 0.022 0.000 1.168 350 Y HN 0.057 nan 8.280 nan 0.000 0.502 351 P HA -0.041 nan 4.420 nan 0.000 0.266 351 P C -0.664 176.681 177.300 0.075 0.000 1.195 351 P CA -0.126 63.011 63.100 0.063 0.000 0.768 351 P CB 0.563 32.295 31.700 0.054 0.000 0.838 352 N N 2.565 121.263 118.700 -0.002 0.000 2.356 352 N HA 0.036 4.776 4.740 0.000 0.000 0.252 352 N C 0.036 175.606 175.510 0.100 0.000 1.241 352 N CA 0.715 53.754 53.050 -0.018 0.000 0.861 352 N CB 0.033 38.302 38.487 -0.364 0.000 1.075 352 N HN 0.219 nan 8.380 nan 0.000 0.461 353 K N 1.861 122.386 120.400 0.209 0.000 2.507 353 K HA 0.303 4.623 4.320 0.000 0.000 0.251 353 K C -1.265 175.520 176.600 0.307 0.000 0.943 353 K CA -0.546 55.878 56.287 0.229 0.000 0.794 353 K CB 1.725 34.318 32.500 0.154 0.000 1.188 353 K HN 0.405 nan 8.250 nan 0.000 0.428 354 F N 3.905 123.957 119.950 0.169 0.000 2.385 354 F HA 0.434 4.961 4.527 0.000 0.000 0.360 354 F C -0.053 175.783 175.800 0.061 0.000 1.122 354 F CA -0.946 57.102 58.000 0.079 0.000 1.090 354 F CB 0.503 39.517 39.000 0.025 0.000 1.150 354 F HN 0.399 nan 8.300 nan 0.000 0.472 355 I N 6.145 126.646 120.570 -0.116 0.000 2.416 355 I HA 0.163 4.333 4.170 0.000 0.000 0.288 355 I C -0.461 175.752 176.117 0.160 0.000 1.051 355 I CA -0.063 61.270 61.300 0.056 0.000 1.375 355 I CB 0.704 38.703 38.000 -0.003 0.000 1.407 355 I HN 0.603 nan 8.210 nan 0.000 0.516 356 H N 6.651 125.879 119.070 0.263 0.000 3.092 356 H HA 0.453 5.009 4.556 0.000 0.000 0.308 356 H C -1.525 174.020 175.328 0.362 0.000 1.047 356 H CA -0.933 55.333 56.048 0.362 0.000 1.466 356 H CB 0.874 30.918 29.762 0.471 0.000 1.597 356 H HN 0.365 nan 8.280 nan 0.000 0.512 357 L N 3.621 125.227 121.223 0.638 0.000 2.331 357 L HA 0.468 4.808 4.340 0.000 0.000 0.275 357 L C 0.062 177.319 176.870 0.645 0.000 1.022 357 L CA -0.345 54.813 54.840 0.531 0.000 0.812 357 L CB 2.013 44.308 42.059 0.393 0.000 1.257 357 L HN 0.631 nan 8.230 nan 0.000 0.435 358 T N 1.586 116.393 114.554 0.422 0.000 2.879 358 T HA 0.357 4.707 4.350 0.000 0.000 0.290 358 T C -1.340 173.527 174.700 0.278 0.000 0.993 358 T CA -0.358 61.905 62.100 0.272 0.000 0.975 358 T CB 0.925 69.834 68.868 0.068 0.000 0.981 358 T HN 0.312 nan 8.240 nan 0.000 0.439 359 Y N 2.871 123.307 120.300 0.226 0.000 2.342 359 Y HA 0.648 5.198 4.550 0.000 0.000 0.334 359 Y C -0.166 175.752 175.900 0.030 0.000 1.067 359 Y CA -0.724 57.476 58.100 0.167 0.000 1.128 359 Y CB 0.926 39.559 38.460 0.288 0.000 1.200 359 Y HN 0.490 nan 8.280 nan 0.000 0.464 360 K N 4.463 124.431 120.400 -0.720 0.000 2.541 360 K HA 0.403 4.723 4.320 0.000 0.000 0.250 360 K C -1.005 175.176 176.600 -0.698 0.000 0.950 360 K CA -0.536 55.453 56.287 -0.496 0.000 0.805 360 K CB 1.282 33.638 32.500 -0.240 0.000 1.166 360 K HN 0.794 nan 8.250 nan 0.000 0.430 361 S N 2.471 117.930 115.700 -0.402 0.000 2.563 361 S HA 0.001 4.471 4.470 0.000 0.000 0.284 361 S C 1.611 176.128 174.600 -0.138 0.000 1.331 361 S CA 0.413 58.508 58.200 -0.176 0.000 1.047 361 S CB 1.236 64.465 63.200 0.048 0.000 0.859 361 S HN 0.770 nan 8.310 nan 0.000 0.514 362 K N 2.507 122.857 120.400 -0.084 0.000 2.097 362 K HA 0.008 4.328 4.320 0.000 0.000 0.206 362 K C 1.488 178.068 176.600 -0.034 0.000 1.049 362 K CA 1.544 57.797 56.287 -0.056 0.000 0.933 362 K CB -1.331 31.151 32.500 -0.029 0.000 0.717 362 K HN 0.782 nan 8.250 nan 0.000 0.442 363 G N 0.772 109.563 108.800 -0.015 0.000 2.711 363 G HA2 0.283 4.243 3.960 0.000 0.000 0.186 363 G HA3 0.283 4.243 3.960 0.000 0.000 0.186 363 G C -0.530 174.363 174.900 -0.012 0.000 1.635 363 G CA 0.219 45.314 45.100 -0.008 0.000 1.065 363 G HN 0.477 nan 8.290 nan 0.000 0.545 364 D N -0.896 119.501 120.400 -0.005 0.000 2.341 364 D HA 0.409 5.049 4.640 0.000 0.000 0.245 364 D C -0.074 176.225 176.300 -0.002 0.000 1.106 364 D CA -0.077 53.920 54.000 -0.006 0.000 0.905 364 D CB 1.819 42.617 40.800 -0.004 0.000 1.202 364 D HN 0.040 nan 8.370 nan 0.000 0.426 365 V N 3.292 123.204 119.914 -0.003 0.000 2.364 365 V HA 0.141 4.261 4.120 0.000 0.000 0.272 365 V C 1.114 177.208 176.094 0.001 0.000 1.036 365 V CA -0.126 62.176 62.300 0.003 0.000 0.880 365 V CB 1.259 33.084 31.823 0.003 0.000 0.991 365 V HN 0.512 nan 8.190 nan 0.000 0.460 366 K N 2.069 122.471 120.400 0.003 0.000 2.348 366 K HA 0.151 4.471 4.320 0.000 0.000 0.194 366 K C 0.425 177.015 176.600 -0.016 0.000 1.052 366 K CA 0.154 56.438 56.287 -0.006 0.000 1.004 366 K CB 0.676 33.174 32.500 -0.003 0.000 0.873 366 K HN 0.320 nan 8.250 nan 0.000 0.523 367 K N 1.287 121.682 120.400 -0.009 0.000 2.482 367 K HA 0.359 4.679 4.320 0.000 0.000 0.251 367 K C -1.840 174.763 176.600 0.005 0.000 0.936 367 K CA -0.806 55.466 56.287 -0.024 0.000 0.791 367 K CB 1.955 34.452 32.500 -0.005 0.000 1.213 367 K HN -0.025 nan 8.250 nan 0.000 0.428 368 K N 2.593 122.991 120.400 -0.004 0.000 2.323 368 K HA 0.603 4.923 4.320 0.000 0.000 0.259 368 K C -0.673 175.984 176.600 0.095 0.000 0.947 368 K CA -0.460 55.864 56.287 0.063 0.000 0.819 368 K CB 1.565 34.110 32.500 0.075 0.000 1.109 368 K HN 0.457 nan 8.250 nan 0.000 0.429 369 I N 1.966 122.626 120.570 0.149 0.000 2.545 369 I HA 0.463 4.633 4.170 0.000 0.000 0.292 369 I C -0.639 175.588 176.117 0.183 0.000 1.040 369 I CA -0.960 60.459 61.300 0.199 0.000 1.068 369 I CB 2.154 40.278 38.000 0.208 0.000 1.251 369 I HN 0.601 nan 8.210 nan 0.000 0.424 370 A N 7.355 130.289 122.820 0.190 0.000 2.304 370 A HA 0.818 5.138 4.320 0.000 0.000 0.323 370 A C -0.860 176.800 177.584 0.127 0.000 1.195 370 A CA -0.471 51.653 52.037 0.146 0.000 0.826 370 A CB 0.693 19.775 19.000 0.136 0.000 1.184 370 A HN 0.675 nan 8.150 nan 0.000 0.496 371 L N 3.393 124.650 121.223 0.056 0.000 2.298 371 L HA 0.495 4.835 4.340 0.000 0.000 0.284 371 L C -0.923 176.010 176.870 0.105 0.000 1.013 371 L CA -0.798 54.094 54.840 0.086 0.000 0.824 371 L CB 1.615 43.721 42.059 0.077 0.000 1.221 371 L HN 0.408 nan 8.230 nan 0.000 0.418 372 V N 2.282 122.260 119.914 0.108 0.000 2.384 372 V HA 0.605 4.725 4.120 0.000 0.000 0.287 372 V C 0.507 176.635 176.094 0.058 0.000 1.020 372 V CA -0.479 61.864 62.300 0.073 0.000 0.850 372 V CB 1.627 33.512 31.823 0.103 0.000 0.987 372 V HN 0.854 nan 8.190 nan 0.000 0.436 373 G N 3.189 111.994 108.800 0.007 0.000 2.415 373 G HA2 0.497 4.457 3.960 0.000 0.000 0.327 373 G HA3 0.497 4.457 3.960 0.000 0.000 0.327 373 G C -0.564 174.306 174.900 -0.050 0.000 1.182 373 G CA -0.702 44.398 45.100 0.001 0.000 0.924 373 G HN 0.690 nan 8.290 nan 0.000 0.470 374 K N 1.150 121.531 120.400 -0.031 0.000 2.412 374 K HA 0.364 4.684 4.320 0.000 0.000 0.281 374 K C 0.555 177.106 176.600 -0.082 0.000 1.027 374 K CA -0.039 56.212 56.287 -0.060 0.000 0.989 374 K CB 0.522 33.003 32.500 -0.033 0.000 0.935 374 K HN 0.453 nan 8.250 nan 0.000 0.475 375 G N 6.214 114.958 108.800 -0.094 0.000 5.001 375 G HA2 0.263 4.223 3.960 0.000 0.000 0.304 375 G HA3 0.263 4.223 3.960 0.000 0.000 0.304 375 G C -0.521 174.359 174.900 -0.034 0.000 1.400 375 G CA -0.485 44.570 45.100 -0.074 0.000 1.029 375 G HN 0.482 nan 8.290 nan 0.000 0.584 376 I N 2.616 123.166 120.570 -0.033 0.000 2.312 376 I HA 0.161 4.331 4.170 0.000 0.000 0.291 376 I C 1.660 177.783 176.117 0.010 0.000 1.031 376 I CA -0.212 61.087 61.300 -0.001 0.000 1.293 376 I CB 0.774 38.764 38.000 -0.017 0.000 1.403 376 I HN 0.294 nan 8.210 nan 0.000 0.484 377 T N 2.721 117.304 114.554 0.047 0.000 3.054 377 T HA 0.081 4.431 4.350 0.000 0.000 0.259 377 T C 0.188 174.992 174.700 0.174 0.000 1.092 377 T CA 0.429 62.566 62.100 0.062 0.000 1.121 377 T CB 0.085 68.959 68.868 0.009 0.000 0.912 377 T HN 0.303 nan 8.240 nan 0.000 0.489 378 F N 1.174 121.129 119.950 0.008 0.000 2.604 378 F HA 0.510 5.037 4.527 0.000 0.000 0.316 378 F C -2.285 173.537 175.800 0.038 0.000 1.136 378 F CA -1.756 56.256 58.000 0.021 0.000 0.989 378 F CB 2.051 41.060 39.000 0.016 0.000 1.258 378 F HN -0.125 nan 8.300 nan 0.000 0.451 379 D N 2.525 122.454 120.400 -0.785 0.000 2.460 379 D HA 0.237 4.877 4.640 0.000 0.000 0.232 379 D C 0.625 176.488 176.300 -0.730 0.000 1.079 379 D CA 0.132 53.820 54.000 -0.520 0.000 0.864 379 D CB 1.521 42.165 40.800 -0.260 0.000 1.048 379 D HN 0.464 nan 8.370 nan 0.000 0.523 380 S N 2.343 117.826 115.700 -0.362 0.000 2.461 380 S HA 0.167 4.637 4.470 0.000 0.000 0.228 380 S C 1.736 176.287 174.600 -0.082 0.000 1.005 380 S CA 0.769 58.902 58.200 -0.112 0.000 0.942 380 S CB 0.011 63.292 63.200 0.134 0.000 0.776 380 S HN 0.809 nan 8.310 nan 0.000 0.514 381 G N 0.493 109.251 108.800 -0.070 0.000 2.234 381 G HA2 0.168 4.128 3.960 0.000 0.000 0.235 381 G HA3 0.168 4.128 3.960 0.000 0.000 0.235 381 G C 1.236 176.143 174.900 0.012 0.000 0.997 381 G CA 0.314 45.398 45.100 -0.026 0.000 0.623 381 G HN 1.806 nan 8.290 nan 0.000 0.514 382 G N -0.700 108.110 108.800 0.017 0.000 2.562 382 G HA2 -0.186 3.774 3.960 0.000 0.000 0.250 382 G HA3 -0.186 3.774 3.960 0.000 0.000 0.250 382 G C 0.540 175.406 174.900 -0.058 0.000 1.269 382 G CA 0.614 45.728 45.100 0.024 0.000 0.919 382 G HN 1.062 nan 8.290 nan 0.000 0.574 383 Y N 1.254 121.532 120.300 -0.037 0.000 2.256 383 Y HA -0.075 4.475 4.550 0.000 0.000 0.288 383 Y C 2.418 178.286 175.900 -0.053 0.000 1.155 383 Y CA 2.036 60.106 58.100 -0.050 0.000 1.203 383 Y CB -0.271 38.142 38.460 -0.080 0.000 0.980 383 Y HN 0.437 nan 8.280 nan 0.000 0.530 384 N N 1.193 119.926 118.700 0.054 0.000 3.167 384 N HA 0.088 4.828 4.740 0.000 0.000 0.318 384 N C -0.684 174.823 175.510 -0.006 0.000 1.268 384 N CA -0.202 52.853 53.050 0.009 0.000 1.197 384 N CB -0.311 38.166 38.487 -0.017 0.000 1.464 384 N HN 0.103 nan 8.380 nan 0.000 0.555 385 L N 0.644 121.860 121.223 -0.012 0.000 2.483 385 L HA 0.009 4.349 4.340 0.000 0.000 0.276 385 L C 0.187 177.047 176.870 -0.018 0.000 1.213 385 L CA 0.183 55.008 54.840 -0.026 0.000 0.843 385 L CB 0.476 42.514 42.059 -0.036 0.000 1.107 385 L HN 0.219 nan 8.230 nan 0.000 0.487 386 K N 5.127 125.515 120.400 -0.021 0.000 2.110 386 K HA 0.275 4.595 4.320 0.000 0.000 0.260 386 K C 0.345 176.938 176.600 -0.010 0.000 1.126 386 K CA 0.570 56.845 56.287 -0.020 0.000 1.005 386 K CB 0.123 32.600 32.500 -0.037 0.000 1.336 386 K HN 0.753 nan 8.250 nan 0.000 0.369 387 A N 1.686 124.500 122.820 -0.009 0.000 2.456 387 A HA 0.299 4.619 4.320 0.000 0.000 0.237 387 A C 0.693 178.273 177.584 -0.007 0.000 1.217 387 A CA -0.148 51.886 52.037 -0.006 0.000 0.962 387 A CB 0.558 19.554 19.000 -0.005 0.000 1.079 387 A HN 0.571 nan 8.150 nan 0.000 0.536 388 A N 1.305 124.120 122.820 -0.008 0.000 2.371 388 A HA 0.582 4.902 4.320 0.000 0.000 0.257 388 A C -2.484 175.095 177.584 -0.008 0.000 1.089 388 A CA -1.260 50.772 52.037 -0.008 0.000 0.794 388 A CB -0.500 18.495 19.000 -0.010 0.000 1.029 388 A HN 0.163 nan 8.150 nan 0.000 0.488 389 P HA 0.174 nan 4.420 nan 0.000 0.260 389 P C 1.026 178.323 177.300 -0.004 0.000 1.172 389 P CA 2.037 65.133 63.100 -0.007 0.000 0.760 389 P CB 0.370 32.066 31.700 -0.006 0.000 0.773 390 G N 2.686 111.480 108.800 -0.010 0.000 2.179 390 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 390 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 390 G C 1.250 176.145 174.900 -0.008 0.000 0.977 390 G CA 0.571 45.665 45.100 -0.010 0.000 0.641 390 G HN 0.602 nan 8.290 nan 0.000 0.533 391 S N -0.200 115.495 115.700 -0.009 0.000 2.447 391 S HA 0.160 4.630 4.470 0.000 0.000 0.233 391 S C 1.522 176.103 174.600 -0.032 0.000 1.006 391 S CA 1.351 59.544 58.200 -0.012 0.000 0.957 391 S CB -0.380 62.813 63.200 -0.012 0.000 0.773 391 S HN 1.345 nan 8.310 nan 0.000 0.507 392 M N 0.026 119.601 119.600 -0.041 0.000 2.298 392 M HA -0.143 4.337 4.480 0.000 0.000 0.196 392 M C 0.624 176.873 176.300 -0.085 0.000 0.531 392 M CA 0.327 55.585 55.300 -0.070 0.000 0.459 392 M CB -1.676 30.867 32.600 -0.095 0.000 1.279 392 M HN 0.541 nan 8.290 nan 0.000 0.915 393 I N 1.388 121.932 120.570 -0.043 0.000 2.614 393 I HA -0.233 3.937 4.170 0.000 0.000 0.258 393 I C 2.053 178.197 176.117 0.046 0.000 1.189 393 I CA 2.220 63.508 61.300 -0.022 0.000 1.462 393 I CB -0.035 37.987 38.000 0.038 0.000 1.092 393 I HN 0.588 nan 8.210 nan 0.000 0.442 394 D N 0.745 121.148 120.400 0.005 0.000 2.351 394 D HA -0.231 4.409 4.640 0.000 0.000 0.216 394 D C 1.911 178.144 176.300 -0.112 0.000 0.968 394 D CA 0.721 54.717 54.000 -0.007 0.000 0.899 394 D CB -0.328 40.445 40.800 -0.045 0.000 0.907 394 D HN 0.413 nan 8.370 nan 0.000 0.514 395 L N -0.486 120.594 121.223 -0.237 0.000 2.567 395 L HA 0.161 4.501 4.340 0.000 0.000 0.225 395 L C 1.708 178.375 176.870 -0.338 0.000 1.119 395 L CA 0.350 54.870 54.840 -0.533 0.000 0.871 395 L CB -0.121 41.464 42.059 -0.790 0.000 1.036 395 L HN -0.207 nan 8.230 nan 0.000 0.459 396 M N -0.027 119.511 119.600 -0.103 0.000 2.686 396 M HA -0.061 4.419 4.480 0.000 0.000 0.246 396 M C 1.792 178.142 176.300 0.083 0.000 1.096 396 M CA 0.741 55.985 55.300 -0.093 0.000 1.076 396 M CB -0.924 31.350 32.600 -0.542 0.000 1.504 396 M HN 0.431 nan 8.290 nan 0.000 0.524 397 K N 0.639 121.205 120.400 0.278 0.000 2.281 397 K HA -0.165 4.155 4.320 0.000 0.000 0.203 397 K C 1.570 178.291 176.600 0.202 0.000 1.046 397 K CA 1.295 57.738 56.287 0.261 0.000 0.938 397 K CB -1.060 31.526 32.500 0.144 0.000 0.737 397 K HN 0.477 nan 8.250 nan 0.000 0.458 398 F N 0.456 120.367 119.950 -0.065 0.000 2.802 398 F HA 0.153 4.680 4.527 0.000 0.000 0.300 398 F C 0.773 176.568 175.800 -0.009 0.000 1.168 398 F CA -0.334 57.655 58.000 -0.018 0.000 1.433 398 F CB 0.063 39.043 39.000 -0.033 0.000 1.115 398 F HN -0.111 nan 8.300 nan 0.000 0.582 399 D N 1.755 122.119 120.400 -0.061 0.000 2.349 399 D HA -0.018 4.622 4.640 0.000 0.000 0.224 399 D C 1.342 177.532 176.300 -0.183 0.000 1.029 399 D CA 0.632 54.480 54.000 -0.254 0.000 0.879 399 D CB 0.033 40.776 40.800 -0.096 0.000 0.906 399 D HN 0.481 nan 8.370 nan 0.000 0.528 400 M N -2.015 117.515 119.600 -0.118 0.000 2.549 400 M HA 0.388 4.868 4.480 0.000 0.000 0.273 400 M C 1.279 177.521 176.300 -0.098 0.000 1.213 400 M CA -0.131 55.116 55.300 -0.088 0.000 0.976 400 M CB 0.290 32.864 32.600 -0.043 0.000 1.457 400 M HN -0.328 nan 8.290 nan 0.000 0.485 401 S N 1.173 116.775 115.700 -0.163 0.000 2.402 401 S HA 0.019 4.489 4.470 0.000 0.000 0.229 401 S C 1.969 176.532 174.600 -0.062 0.000 1.021 401 S CA 1.463 59.597 58.200 -0.109 0.000 0.974 401 S CB -0.641 62.464 63.200 -0.159 0.000 0.800 401 S HN 0.783 nan 8.310 nan 0.000 0.484 402 G N 0.161 108.917 108.800 -0.074 0.000 2.402 402 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 402 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 402 G C 1.729 176.625 174.900 -0.007 0.000 1.162 402 G CA 0.939 46.027 45.100 -0.020 0.000 0.777 402 G HN 0.593 nan 8.290 nan 0.000 0.539 403 C N 1.122 120.403 119.300 -0.032 0.000 2.413 403 C HA 0.140 4.600 4.460 0.000 0.000 0.276 403 C C 3.422 178.414 174.990 0.003 0.000 1.236 403 C CA 1.713 60.719 59.018 -0.021 0.000 1.735 403 C CB -1.091 26.620 27.740 -0.048 0.000 2.031 403 C HN 0.539 nan 8.230 nan 0.000 0.474 404 A N 0.547 123.356 122.820 -0.019 0.000 1.908 404 A HA 0.020 4.340 4.320 0.000 0.000 0.218 404 A C 2.521 180.112 177.584 0.012 0.000 1.181 404 A CA 2.546 54.569 52.037 -0.023 0.000 0.627 404 A CB -1.270 17.688 19.000 -0.070 0.000 0.818 404 A HN 0.953 nan 8.150 nan 0.000 0.445 405 A N -0.761 122.069 122.820 0.016 0.000 1.933 405 A HA -0.006 4.314 4.320 0.000 0.000 0.218 405 A C 2.217 179.837 177.584 0.060 0.000 1.175 405 A CA 1.784 53.837 52.037 0.027 0.000 0.628 405 A CB -0.888 18.136 19.000 0.040 0.000 0.814 405 A HN 0.419 nan 8.150 nan 0.000 0.444 406 V N -0.070 119.898 119.914 0.091 0.000 2.427 406 V HA -0.215 3.906 4.120 0.000 0.000 0.248 406 V C 2.468 178.642 176.094 0.133 0.000 1.051 406 V CA 1.833 64.237 62.300 0.173 0.000 1.048 406 V CB -0.571 31.362 31.823 0.184 0.000 0.666 406 V HN 0.563 nan 8.190 nan 0.000 0.456 407 L N -0.114 121.161 121.223 0.087 0.000 2.209 407 L HA 0.069 4.409 4.340 0.000 0.000 0.207 407 L C 2.623 179.534 176.870 0.068 0.000 1.094 407 L CA 1.282 56.159 54.840 0.062 0.000 0.790 407 L CB -1.020 41.161 42.059 0.204 0.000 0.932 407 L HN 0.442 nan 8.230 nan 0.000 0.447 408 G N -0.612 108.266 108.800 0.129 0.000 2.422 408 G HA2 -0.319 3.642 3.960 0.000 0.000 0.218 408 G HA3 -0.319 3.642 3.960 0.000 0.000 0.218 408 G C 1.812 176.736 174.900 0.039 0.000 1.146 408 G CA 0.918 46.079 45.100 0.101 0.000 0.769 408 G HN 0.463 nan 8.290 nan 0.000 0.547 409 C N 0.905 120.216 119.300 0.018 0.000 2.446 409 C HA 0.255 4.715 4.460 0.000 0.000 0.277 409 C C 3.428 178.377 174.990 -0.068 0.000 1.275 409 C CA 1.485 60.519 59.018 0.027 0.000 1.727 409 C CB -1.091 26.742 27.740 0.156 0.000 2.010 409 C HN 0.553 nan 8.230 nan 0.000 0.486 410 A N -0.744 121.857 122.820 -0.365 0.000 1.948 410 A HA -0.216 4.104 4.320 0.000 0.000 0.220 410 A C 2.048 179.420 177.584 -0.354 0.000 1.177 410 A CA 2.061 53.613 52.037 -0.809 0.000 0.636 410 A CB -1.277 17.005 19.000 -1.197 0.000 0.815 410 A HN 0.852 nan 8.150 nan 0.000 0.449 411 Y N 0.243 120.382 120.300 -0.268 0.000 2.097 411 Y HA -0.311 4.239 4.550 0.000 0.000 0.282 411 Y C 2.580 178.437 175.900 -0.071 0.000 1.152 411 Y CA 1.728 59.731 58.100 -0.162 0.000 1.136 411 Y CB -0.885 37.484 38.460 -0.153 0.000 0.975 411 Y HN 0.378 nan 8.280 nan 0.000 0.498 412 C N -0.880 118.310 119.300 -0.184 0.000 2.432 412 C HA -0.143 4.317 4.460 0.000 0.000 0.277 412 C C 2.823 177.693 174.990 -0.200 0.000 1.249 412 C CA 1.038 59.963 59.018 -0.156 0.000 1.725 412 C CB -1.270 26.461 27.740 -0.015 0.000 2.028 412 C HN 0.516 nan 8.230 nan 0.000 0.477 413 V N 1.443 121.242 119.914 -0.192 0.000 2.261 413 V HA -0.115 4.005 4.120 0.000 0.000 0.246 413 V C 2.704 178.560 176.094 -0.398 0.000 1.047 413 V CA 2.471 64.607 62.300 -0.274 0.000 1.015 413 V CB -1.555 30.177 31.823 -0.153 0.000 0.642 413 V HN 0.646 nan 8.190 nan 0.000 0.446 414 G N -0.916 107.707 108.800 -0.294 0.000 2.462 414 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 414 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 414 G C 1.637 176.437 174.900 -0.166 0.000 1.121 414 G CA 1.609 46.624 45.100 -0.141 0.000 0.758 414 G HN 0.505 nan 8.290 nan 0.000 0.559 415 T N 0.618 114.985 114.554 -0.313 0.000 2.901 415 T HA 0.127 4.478 4.350 0.000 0.000 0.252 415 T C 2.301 176.922 174.700 -0.132 0.000 1.035 415 T CA 0.375 62.312 62.100 -0.271 0.000 1.142 415 T CB -0.056 68.520 68.868 -0.485 0.000 0.869 415 T HN 0.137 nan 8.240 nan 0.000 0.442 416 L N 0.211 121.361 121.223 -0.121 0.000 2.446 416 L HA 0.247 4.587 4.340 0.000 0.000 0.219 416 L C 0.401 177.245 176.870 -0.043 0.000 1.116 416 L CA 0.311 55.120 54.840 -0.050 0.000 0.844 416 L CB -0.264 41.791 42.059 -0.007 0.000 0.970 416 L HN 0.194 nan 8.230 nan 0.000 0.457 417 K N 0.034 120.379 120.400 -0.093 0.000 3.372 417 K HA -0.115 4.205 4.320 0.000 0.000 0.272 417 K C -2.261 174.382 176.600 0.072 0.000 1.037 417 K CA -0.256 56.048 56.287 0.027 0.000 0.777 417 K CB -1.435 31.138 32.500 0.121 0.000 1.347 417 K HN 0.217 nan 8.250 nan 0.000 0.460 418 P HA 0.024 nan 4.420 nan 0.000 0.272 418 P C -0.099 177.296 177.300 0.158 0.000 1.223 418 P CA 0.216 63.336 63.100 0.032 0.000 0.784 418 P CB 0.685 32.363 31.700 -0.036 0.000 0.923 419 E N 1.188 121.448 120.200 0.100 0.000 2.318 419 E HA 0.123 4.473 4.350 0.000 0.000 0.265 419 E C 0.335 176.984 176.600 0.082 0.000 1.069 419 E CA -0.535 55.921 56.400 0.093 0.000 0.893 419 E CB 0.161 29.891 29.700 0.051 0.000 1.076 419 E HN 0.368 nan 8.360 nan 0.000 0.414 420 N N -1.076 117.663 118.700 0.065 0.000 2.800 420 N HA -0.164 4.576 4.740 0.000 0.000 0.250 420 N C -0.768 174.771 175.510 0.047 0.000 1.078 420 N CA 1.218 54.292 53.050 0.040 0.000 0.804 420 N CB -1.789 36.712 38.487 0.023 0.000 1.135 420 N HN 0.313 nan 8.380 nan 0.000 0.565 421 V N -3.139 116.830 119.914 0.091 0.000 3.040 421 V HA 0.782 4.902 4.120 0.000 0.000 0.312 421 V C -0.134 176.029 176.094 0.115 0.000 1.115 421 V CA -0.914 61.444 62.300 0.096 0.000 0.998 421 V CB 3.027 34.910 31.823 0.101 0.000 1.042 421 V HN 0.150 nan 8.190 nan 0.000 0.433 422 E N 2.672 122.918 120.200 0.076 0.000 2.241 422 E HA 0.590 4.940 4.350 0.000 0.000 0.263 422 E C -1.701 174.894 176.600 -0.009 0.000 0.882 422 E CA -0.785 55.633 56.400 0.031 0.000 0.769 422 E CB 1.760 31.463 29.700 0.005 0.000 1.185 422 E HN 0.752 nan 8.360 nan 0.000 0.415 423 I N 4.294 124.826 120.570 -0.064 0.000 2.406 423 I HA 0.313 4.483 4.170 0.000 0.000 0.290 423 I C -0.241 175.557 176.117 -0.530 0.000 0.999 423 I CA -0.699 60.431 61.300 -0.283 0.000 1.124 423 I CB 1.194 38.946 38.000 -0.414 0.000 1.289 423 I HN 0.592 nan 8.210 nan 0.000 0.441 424 H N 6.243 125.173 119.070 -0.233 0.000 2.488 424 H HA 0.422 4.978 4.556 0.000 0.000 0.322 424 H C -1.139 174.052 175.328 -0.229 0.000 1.078 424 H CA -0.275 55.746 56.048 -0.045 0.000 1.260 424 H CB 1.424 31.234 29.762 0.079 0.000 1.425 424 H HN 0.322 nan 8.280 nan 0.000 0.471 425 F N 3.935 124.054 119.950 0.282 0.000 2.375 425 F HA 0.351 4.878 4.527 0.000 0.000 0.361 425 F C 0.115 175.995 175.800 0.134 0.000 1.117 425 F CA -0.569 57.539 58.000 0.180 0.000 1.037 425 F CB 0.960 40.052 39.000 0.154 0.000 1.192 425 F HN 0.159 nan 8.300 nan 0.000 0.452 426 L N 2.021 123.337 121.223 0.154 0.000 2.303 426 L HA 0.815 5.155 4.340 0.000 0.000 0.266 426 L C -0.246 176.467 176.870 -0.263 0.000 1.011 426 L CA -0.953 53.841 54.840 -0.077 0.000 0.818 426 L CB 2.296 44.319 42.059 -0.059 0.000 1.326 426 L HN 0.559 nan 8.230 nan 0.000 0.435 427 S N 0.503 115.797 115.700 -0.677 0.000 2.582 427 S HA 0.531 5.001 4.470 0.000 0.000 0.296 427 S C -1.083 172.939 174.600 -0.965 0.000 1.118 427 S CA -0.478 57.364 58.200 -0.596 0.000 0.947 427 S CB 1.283 64.317 63.200 -0.277 0.000 1.131 427 S HN 0.740 nan 8.310 nan 0.000 0.453 428 A N 4.594 126.866 122.820 -0.914 0.000 2.671 428 A HA 0.577 4.897 4.320 0.000 0.000 0.306 428 A C -0.020 177.291 177.584 -0.454 0.000 1.473 428 A CA -0.262 51.172 52.037 -1.005 0.000 1.155 428 A CB -0.325 17.879 19.000 -1.326 0.000 1.123 428 A HN 0.833 nan 8.150 nan 0.000 0.545 429 V N 2.802 122.674 119.914 -0.071 0.000 2.465 429 V HA 0.469 4.589 4.120 0.000 0.000 0.279 429 V C 0.579 176.835 176.094 0.270 0.000 1.045 429 V CA -0.094 62.249 62.300 0.073 0.000 0.938 429 V CB -0.006 31.832 31.823 0.024 0.000 0.986 429 V HN 1.185 nan 8.190 nan 0.000 0.467 430 C N 2.475 121.896 119.300 0.201 0.000 3.293 430 C HA 0.816 5.276 4.460 0.000 0.000 0.362 430 C C -0.872 174.191 174.990 0.121 0.000 1.539 430 C CA -0.873 58.253 59.018 0.179 0.000 1.201 430 C CB 1.689 29.557 27.740 0.214 0.000 1.770 430 C HN 0.871 nan 8.230 nan 0.000 0.440 431 E N 0.774 121.051 120.200 0.128 0.000 2.248 431 E HA 0.451 4.801 4.350 0.000 0.000 0.267 431 E C -1.583 175.097 176.600 0.132 0.000 0.877 431 E CA -0.288 56.201 56.400 0.147 0.000 0.759 431 E CB 1.536 31.364 29.700 0.213 0.000 1.182 431 E HN 0.653 nan 8.360 nan 0.000 0.418 432 N N 4.927 123.700 118.700 0.121 0.000 2.527 432 N HA 0.243 4.983 4.740 0.000 0.000 0.236 432 N C -1.162 174.428 175.510 0.134 0.000 0.999 432 N CA -0.119 52.998 53.050 0.113 0.000 0.935 432 N CB 0.425 38.960 38.487 0.079 0.000 1.132 432 N HN 0.421 nan 8.380 nan 0.000 0.511 433 M N 1.461 121.144 119.600 0.138 0.000 2.727 433 M HA 0.483 4.963 4.480 0.000 0.000 0.300 433 M C -0.698 175.626 176.300 0.041 0.000 1.246 433 M CA -1.040 54.327 55.300 0.112 0.000 0.835 433 M CB 1.601 34.270 32.600 0.116 0.000 1.755 433 M HN -0.050 nan 8.290 nan 0.000 0.473 434 V N 0.596 120.484 119.914 -0.043 0.000 2.398 434 V HA 0.742 4.862 4.120 0.000 0.000 0.286 434 V C -0.131 175.900 176.094 -0.105 0.000 1.026 434 V CA -0.241 61.930 62.300 -0.215 0.000 0.868 434 V CB 1.474 33.077 31.823 -0.367 0.000 0.982 434 V HN 0.955 nan 8.190 nan 0.000 0.443 435 S N 2.739 118.422 115.700 -0.027 0.000 2.587 435 S HA 0.343 4.813 4.470 0.000 0.000 0.269 435 S C 0.650 175.349 174.600 0.165 0.000 1.154 435 S CA -0.266 57.970 58.200 0.060 0.000 0.824 435 S CB 1.766 65.003 63.200 0.063 0.000 1.118 435 S HN 0.867 nan 8.310 nan 0.000 0.462 436 K N 1.441 121.911 120.400 0.117 0.000 2.209 436 K HA 0.012 4.332 4.320 0.000 0.000 0.204 436 K C 0.679 177.346 176.600 0.112 0.000 1.048 436 K CA 1.564 57.923 56.287 0.119 0.000 0.940 436 K CB -0.344 32.195 32.500 0.064 0.000 0.729 436 K HN 0.356 nan 8.250 nan 0.000 0.451 437 N N 0.815 119.577 118.700 0.102 0.000 2.336 437 N HA 0.041 4.781 4.740 0.000 0.000 0.189 437 N C -0.346 175.242 175.510 0.130 0.000 1.113 437 N CA 0.144 53.247 53.050 0.087 0.000 0.858 437 N CB 0.396 38.914 38.487 0.053 0.000 0.970 437 N HN 0.110 nan 8.380 nan 0.000 0.471 438 S N 1.521 117.348 115.700 0.211 0.000 2.573 438 S HA 0.016 4.486 4.470 0.000 0.000 0.277 438 S C 0.141 174.926 174.600 0.308 0.000 1.346 438 S CA -0.461 57.919 58.200 0.300 0.000 1.034 438 S CB 0.166 63.620 63.200 0.424 0.000 0.879 438 S HN 0.342 nan 8.310 nan 0.000 0.528 439 Y N 1.465 121.822 120.300 0.094 0.000 2.426 439 Y HA 0.517 5.067 4.550 0.000 0.000 0.344 439 Y C 0.139 176.072 175.900 0.055 0.000 1.256 439 Y CA -0.986 57.146 58.100 0.052 0.000 1.451 439 Y CB 0.200 38.684 38.460 0.040 0.000 1.342 439 Y HN 0.474 nan 8.280 nan 0.000 0.600 440 R N 2.146 122.549 120.500 -0.162 0.000 2.778 440 R HA 0.482 4.822 4.340 0.000 0.000 0.277 440 R C -2.740 173.368 176.300 -0.320 0.000 0.977 440 R CA -2.246 53.678 56.100 -0.293 0.000 0.950 440 R CB 1.228 31.373 30.300 -0.259 0.000 1.165 440 R HN 0.456 nan 8.270 nan 0.000 0.474 441 P HA -0.041 nan 4.420 nan 0.000 0.262 441 P C 0.549 177.769 177.300 -0.133 0.000 1.182 441 P CA 1.094 64.081 63.100 -0.188 0.000 0.761 441 P CB 0.545 32.167 31.700 -0.130 0.000 0.795 442 G N 2.073 110.818 108.800 -0.091 0.000 2.253 442 G HA2 -0.229 3.731 3.960 0.000 0.000 0.251 442 G HA3 -0.229 3.731 3.960 0.000 0.000 0.251 442 G C 0.044 174.921 174.900 -0.038 0.000 0.998 442 G CA -0.128 44.938 45.100 -0.057 0.000 0.621 442 G HN 0.515 nan 8.290 nan 0.000 0.524 443 D N 0.589 120.965 120.400 -0.039 0.000 2.525 443 D HA 0.347 4.987 4.640 0.000 0.000 0.235 443 D C 0.896 177.227 176.300 0.051 0.000 1.137 443 D CA 0.468 54.474 54.000 0.011 0.000 0.868 443 D CB 0.515 41.349 40.800 0.056 0.000 1.180 443 D HN 0.397 nan 8.370 nan 0.000 0.465 444 I N 3.654 124.254 120.570 0.050 0.000 2.321 444 I HA 0.300 4.470 4.170 0.000 0.000 0.291 444 I C 0.356 176.525 176.117 0.088 0.000 0.998 444 I CA -0.666 60.680 61.300 0.076 0.000 1.227 444 I CB 0.683 38.724 38.000 0.068 0.000 1.368 444 I HN 0.205 nan 8.210 nan 0.000 0.466 445 I N 2.058 122.696 120.570 0.114 0.000 2.740 445 I HA 0.641 4.811 4.170 0.000 0.000 0.303 445 I C -0.744 175.442 176.117 0.115 0.000 1.044 445 I CA -0.446 60.919 61.300 0.108 0.000 1.064 445 I CB 2.418 40.490 38.000 0.120 0.000 1.249 445 I HN 0.281 nan 8.210 nan 0.000 0.433 446 T N 3.828 118.439 114.554 0.095 0.000 2.786 446 T HA 0.671 5.021 4.350 0.000 0.000 0.283 446 T C 0.214 174.976 174.700 0.103 0.000 0.992 446 T CA -0.413 61.747 62.100 0.101 0.000 0.954 446 T CB 1.378 70.291 68.868 0.075 0.000 0.934 446 T HN 0.848 nan 8.240 nan 0.000 0.440 447 A N 2.264 125.168 122.820 0.140 0.000 2.296 447 A HA 0.496 4.816 4.320 0.000 0.000 0.264 447 A C 1.681 179.334 177.584 0.115 0.000 1.097 447 A CA -0.189 51.928 52.037 0.133 0.000 0.811 447 A CB 0.015 19.147 19.000 0.220 0.000 1.072 447 A HN 0.929 nan 8.150 nan 0.000 0.495 448 S N 0.081 115.841 115.700 0.100 0.000 2.507 448 S HA -0.141 4.329 4.470 0.000 0.000 0.235 448 S C 0.869 175.515 174.600 0.076 0.000 0.988 448 S CA 1.069 59.316 58.200 0.079 0.000 0.944 448 S CB -0.526 62.716 63.200 0.071 0.000 0.762 448 S HN 0.871 nan 8.310 nan 0.000 0.526 449 N N 0.977 119.742 118.700 0.108 0.000 2.314 449 N HA 0.273 5.013 4.740 0.000 0.000 0.200 449 N C 1.156 176.693 175.510 0.045 0.000 1.135 449 N CA 0.445 53.534 53.050 0.065 0.000 0.835 449 N CB -0.316 38.207 38.487 0.060 0.000 0.989 449 N HN 0.518 nan 8.380 nan 0.000 0.478 450 G N -0.070 108.768 108.800 0.063 0.000 2.199 450 G HA2 -0.316 3.644 3.960 0.000 0.000 0.254 450 G HA3 -0.316 3.644 3.960 0.000 0.000 0.254 450 G C -0.180 174.751 174.900 0.053 0.000 0.982 450 G CA 0.118 45.246 45.100 0.046 0.000 0.632 450 G HN 0.462 nan 8.290 nan 0.000 0.529 451 K N 2.134 122.579 120.400 0.075 0.000 2.322 451 K HA 0.438 4.758 4.320 0.000 0.000 0.283 451 K C 0.854 177.532 176.600 0.130 0.000 1.042 451 K CA 0.557 56.885 56.287 0.068 0.000 0.958 451 K CB 0.671 33.179 32.500 0.013 0.000 0.984 451 K HN 0.399 nan 8.250 nan 0.000 0.473 452 T N 0.223 114.841 114.554 0.107 0.000 2.909 452 T HA 0.563 4.913 4.350 0.000 0.000 0.286 452 T C 0.192 174.995 174.700 0.172 0.000 1.002 452 T CA -0.764 61.413 62.100 0.129 0.000 1.074 452 T CB 0.599 69.527 68.868 0.100 0.000 0.984 452 T HN 0.367 nan 8.240 nan 0.000 0.495 453 I N 1.410 122.098 120.570 0.197 0.000 2.478 453 I HA 0.313 4.483 4.170 0.000 0.000 0.287 453 I C -0.045 176.182 176.117 0.183 0.000 1.042 453 I CA -0.764 60.687 61.300 0.253 0.000 1.067 453 I CB 2.277 40.483 38.000 0.342 0.000 1.233 453 I HN 0.749 nan 8.210 nan 0.000 0.431 454 E N 5.778 126.077 120.200 0.164 0.000 2.152 454 E HA 0.304 4.654 4.350 0.000 0.000 0.285 454 E C -1.041 175.609 176.600 0.084 0.000 1.043 454 E CA -0.553 55.917 56.400 0.118 0.000 0.839 454 E CB 1.183 30.954 29.700 0.118 0.000 1.069 454 E HN 0.349 nan 8.360 nan 0.000 0.399 455 V N 4.891 124.844 119.914 0.066 0.000 2.439 455 V HA 0.156 4.276 4.120 0.000 0.000 0.271 455 V C 1.141 177.221 176.094 -0.024 0.000 1.040 455 V CA 0.647 62.963 62.300 0.026 0.000 1.002 455 V CB 1.208 33.051 31.823 0.034 0.000 1.000 455 V HN 0.928 nan 8.190 nan 0.000 0.477 456 G N 3.934 112.713 108.800 -0.036 0.000 2.921 456 G HA2 0.076 4.036 3.960 0.000 0.000 0.213 456 G HA3 0.076 4.036 3.960 0.000 0.000 0.213 456 G C 0.456 175.319 174.900 -0.063 0.000 1.143 456 G CA 0.050 45.126 45.100 -0.041 0.000 0.764 456 G HN 0.595 nan 8.290 nan 0.000 0.542 457 N N -0.063 118.589 118.700 -0.080 0.000 2.648 457 N HA 0.030 4.770 4.740 0.000 0.000 0.272 457 N C 0.899 176.353 175.510 -0.092 0.000 1.118 457 N CA 0.285 53.287 53.050 -0.080 0.000 0.973 457 N CB 1.169 39.624 38.487 -0.054 0.000 1.565 457 N HN -0.038 nan 8.380 nan 0.000 0.542 458 T N -1.064 113.402 114.554 -0.147 0.000 3.113 458 T HA -0.046 4.304 4.350 0.000 0.000 0.263 458 T C 0.864 175.590 174.700 0.043 0.000 1.143 458 T CA 0.865 62.849 62.100 -0.194 0.000 1.090 458 T CB 0.076 68.718 68.868 -0.376 0.000 0.922 458 T HN 0.363 nan 8.240 nan 0.000 0.521 459 D N 1.360 121.764 120.400 0.007 0.000 2.328 459 D HA 0.292 4.932 4.640 0.000 0.000 0.221 459 D C 0.969 177.277 176.300 0.014 0.000 1.072 459 D CA -0.098 53.913 54.000 0.018 0.000 0.850 459 D CB -0.276 40.521 40.800 -0.005 0.000 0.922 459 D HN 0.498 nan 8.370 nan 0.000 0.516 460 A N 1.016 123.842 122.820 0.009 0.000 3.282 460 A HA 0.164 4.484 4.320 0.000 0.000 0.287 460 A C 1.432 179.015 177.584 -0.003 0.000 1.366 460 A CA -0.395 51.628 52.037 -0.023 0.000 1.069 460 A CB -0.169 18.781 19.000 -0.083 0.000 1.109 460 A HN 0.191 nan 8.150 nan 0.000 0.638 461 E N 0.129 120.362 120.200 0.055 0.000 2.230 461 E HA -0.050 4.300 4.350 0.000 0.000 0.192 461 E C 1.495 178.104 176.600 0.016 0.000 0.987 461 E CA 1.334 57.780 56.400 0.076 0.000 0.841 461 E CB -0.815 28.955 29.700 0.117 0.000 0.783 461 E HN 0.365 nan 8.360 nan 0.000 0.481 462 G N 2.659 111.460 108.800 0.002 0.000 2.418 462 G HA2 -0.325 3.635 3.960 0.000 0.000 0.217 462 G HA3 -0.325 3.635 3.960 0.000 0.000 0.217 462 G C 1.873 176.768 174.900 -0.009 0.000 1.158 462 G CA 1.190 46.287 45.100 -0.005 0.000 0.771 462 G HN 0.458 nan 8.290 nan 0.000 0.545 463 R N 0.267 120.752 120.500 -0.026 0.000 2.148 463 R HA 0.139 4.479 4.340 0.000 0.000 0.227 463 R C 2.211 178.537 176.300 0.043 0.000 1.103 463 R CA 0.938 57.042 56.100 0.006 0.000 0.983 463 R CB -0.585 29.671 30.300 -0.074 0.000 0.874 463 R HN 0.386 nan 8.270 nan 0.000 0.451 464 L N 1.667 122.876 121.223 -0.023 0.000 2.044 464 L HA -0.095 4.245 4.340 0.000 0.000 0.205 464 L C 2.811 179.670 176.870 -0.019 0.000 1.075 464 L CA 1.883 56.726 54.840 0.005 0.000 0.747 464 L CB -0.777 41.285 42.059 0.004 0.000 0.903 464 L HN 0.411 nan 8.230 nan 0.000 0.435 465 T N -2.108 112.441 114.554 -0.009 0.000 2.904 465 T HA -0.095 4.255 4.350 0.000 0.000 0.267 465 T C 1.864 176.491 174.700 -0.122 0.000 1.059 465 T CA 0.753 62.829 62.100 -0.040 0.000 1.137 465 T CB -0.435 68.403 68.868 -0.050 0.000 0.879 465 T HN 0.189 nan 8.240 nan 0.000 0.467 466 L N 0.851 122.026 121.223 -0.080 0.000 2.141 466 L HA 0.093 4.433 4.340 0.000 0.000 0.209 466 L C 3.318 180.118 176.870 -0.116 0.000 1.094 466 L CA 0.967 55.769 54.840 -0.063 0.000 0.763 466 L CB -0.754 41.305 42.059 -0.001 0.000 0.908 466 L HN 0.383 nan 8.230 nan 0.000 0.437 467 A N -0.104 122.576 122.820 -0.234 0.000 1.883 467 A HA -0.255 4.065 4.320 0.000 0.000 0.217 467 A C 1.997 179.374 177.584 -0.345 0.000 1.186 467 A CA 2.147 53.817 52.037 -0.611 0.000 0.624 467 A CB -0.479 17.681 19.000 -1.398 0.000 0.822 467 A HN 0.337 nan 8.150 nan 0.000 0.444 468 D N -0.532 119.761 120.400 -0.178 0.000 2.194 468 D HA 0.082 4.723 4.640 0.000 0.000 0.204 468 D C 2.230 178.565 176.300 0.058 0.000 0.964 468 D CA 1.179 55.164 54.000 -0.024 0.000 0.846 468 D CB -0.253 40.582 40.800 0.059 0.000 0.962 468 D HN 0.391 nan 8.370 nan 0.000 0.490 469 A N 0.673 123.525 122.820 0.053 0.000 1.972 469 A HA -0.116 4.204 4.320 0.000 0.000 0.219 469 A C 2.340 180.030 177.584 0.176 0.000 1.169 469 A CA 0.841 52.988 52.037 0.184 0.000 0.635 469 A CB -0.608 18.414 19.000 0.036 0.000 0.810 469 A HN 0.207 nan 8.150 nan 0.000 0.446 470 L N -0.878 120.389 121.223 0.073 0.000 2.072 470 L HA -0.113 4.227 4.340 0.000 0.000 0.205 470 L C 2.500 179.408 176.870 0.063 0.000 1.079 470 L CA 0.763 55.635 54.840 0.053 0.000 0.752 470 L CB -0.496 41.536 42.059 -0.044 0.000 0.906 470 L HN 0.229 nan 8.230 nan 0.000 0.436 471 V N -0.756 119.204 119.914 0.078 0.000 2.295 471 V HA -0.354 3.766 4.120 0.000 0.000 0.246 471 V C 2.241 178.379 176.094 0.073 0.000 1.049 471 V CA 1.980 64.325 62.300 0.075 0.000 1.024 471 V CB -0.648 31.235 31.823 0.100 0.000 0.648 471 V HN 0.400 nan 8.190 nan 0.000 0.447 472 Y N 1.220 121.505 120.300 -0.024 0.000 2.128 472 Y HA -0.280 4.270 4.550 0.000 0.000 0.284 472 Y C 2.400 178.271 175.900 -0.048 0.000 1.154 472 Y CA 1.889 59.951 58.100 -0.063 0.000 1.149 472 Y CB -0.438 37.950 38.460 -0.118 0.000 0.976 472 Y HN 0.170 nan 8.280 nan 0.000 0.505 473 A N -0.178 122.761 122.820 0.198 0.000 1.933 473 A HA -0.235 4.085 4.320 0.000 0.000 0.218 473 A C 2.159 179.727 177.584 -0.028 0.000 1.175 473 A CA 1.877 53.966 52.037 0.087 0.000 0.628 473 A CB -0.826 18.259 19.000 0.142 0.000 0.814 473 A HN 0.656 nan 8.150 nan 0.000 0.444 474 E N -0.050 120.140 120.200 -0.017 0.000 2.107 474 E HA -0.145 4.205 4.350 0.000 0.000 0.191 474 E C 1.803 178.356 176.600 -0.078 0.000 0.982 474 E CA 1.134 57.513 56.400 -0.034 0.000 0.809 474 E CB -0.091 29.593 29.700 -0.027 0.000 0.756 474 E HN 0.577 nan 8.360 nan 0.000 0.459 475 K N 0.209 120.538 120.400 -0.118 0.000 2.360 475 K HA -0.085 4.235 4.320 0.000 0.000 0.201 475 K C 1.880 178.362 176.600 -0.196 0.000 1.046 475 K CA 0.577 56.770 56.287 -0.156 0.000 0.945 475 K CB -0.015 32.367 32.500 -0.197 0.000 0.750 475 K HN 0.267 nan 8.250 nan 0.000 0.464 476 L N 0.083 121.163 121.223 -0.240 0.000 2.456 476 L HA -0.029 4.311 4.340 0.000 0.000 0.224 476 L C 0.926 177.706 176.870 -0.149 0.000 1.148 476 L CA 0.519 55.209 54.840 -0.251 0.000 0.825 476 L CB -0.555 41.269 42.059 -0.390 0.000 0.937 476 L HN 0.362 nan 8.230 nan 0.000 0.450 477 G N 0.838 109.577 108.800 -0.102 0.000 2.353 477 G HA2 -0.212 3.748 3.960 0.000 0.000 0.294 477 G HA3 -0.212 3.748 3.960 0.000 0.000 0.294 477 G C -0.250 174.626 174.900 -0.040 0.000 1.077 477 G CA 0.138 45.202 45.100 -0.060 0.000 1.098 477 G HN 0.097 nan 8.290 nan 0.000 0.511 478 V N -0.141 119.755 119.914 -0.030 0.000 2.966 478 V HA 0.497 4.617 4.120 0.000 0.000 0.317 478 V C 1.080 177.155 176.094 -0.032 0.000 1.070 478 V CA -0.102 62.197 62.300 -0.002 0.000 1.008 478 V CB 1.616 33.457 31.823 0.030 0.000 1.070 478 V HN 0.360 nan 8.190 nan 0.000 0.457 479 D N 0.553 120.895 120.400 -0.097 0.000 2.216 479 D HA 0.054 4.694 4.640 0.000 0.000 0.208 479 D C -0.640 175.485 176.300 -0.292 0.000 0.960 479 D CA 1.441 55.267 54.000 -0.290 0.000 0.861 479 D CB 0.293 40.765 40.800 -0.546 0.000 0.985 479 D HN 0.449 nan 8.370 nan 0.000 0.493 480 Y N -0.304 120.074 120.300 0.130 0.000 2.477 480 Y HA 0.491 5.041 4.550 0.000 0.000 0.347 480 Y C -0.139 175.870 175.900 0.182 0.000 0.981 480 Y CA -0.997 57.208 58.100 0.174 0.000 1.033 480 Y CB 1.814 40.426 38.460 0.254 0.000 1.245 480 Y HN -0.313 nan 8.280 nan 0.000 0.455 481 I N 3.272 124.070 120.570 0.379 0.000 2.436 481 I HA 0.566 4.736 4.170 0.000 0.000 0.289 481 I C -1.101 175.196 176.117 0.301 0.000 1.010 481 I CA -1.004 60.493 61.300 0.329 0.000 1.098 481 I CB 1.745 39.958 38.000 0.355 0.000 1.266 481 I HN 0.227 nan 8.210 nan 0.000 0.434 482 V N 4.807 124.834 119.914 0.189 0.000 2.443 482 V HA 0.245 4.365 4.120 0.000 0.000 0.293 482 V C -0.689 175.474 176.094 0.114 0.000 1.021 482 V CA -0.617 61.704 62.300 0.035 0.000 0.848 482 V CB 1.844 33.557 31.823 -0.182 0.000 0.998 482 V HN 0.870 nan 8.190 nan 0.000 0.424 483 D N 4.294 124.801 120.400 0.179 0.000 2.229 483 D HA 0.667 5.307 4.640 0.000 0.000 0.249 483 D C -0.498 175.889 176.300 0.145 0.000 1.027 483 D CA -0.522 53.604 54.000 0.209 0.000 0.923 483 D CB 2.407 43.416 40.800 0.348 0.000 1.174 483 D HN 0.501 nan 8.370 nan 0.000 0.443 484 I N 0.721 121.363 120.570 0.120 0.000 2.534 484 I HA 0.688 4.858 4.170 0.000 0.000 0.288 484 I C -1.786 174.376 176.117 0.074 0.000 1.077 484 I CA -0.580 60.765 61.300 0.074 0.000 1.051 484 I CB 1.334 39.366 38.000 0.053 0.000 1.234 484 I HN 0.782 nan 8.210 nan 0.000 0.425 485 A N 3.462 126.320 122.820 0.063 0.000 2.566 485 A HA 0.552 4.873 4.320 0.000 0.000 0.297 485 A C -0.438 177.145 177.584 -0.003 0.000 1.059 485 A CA -0.454 51.613 52.037 0.049 0.000 0.691 485 A CB 1.340 20.441 19.000 0.168 0.000 1.282 485 A HN 0.685 nan 8.150 nan 0.000 0.401 486 T N 1.172 115.664 114.554 -0.103 0.000 3.781 486 T HA 0.335 4.685 4.350 0.000 0.000 0.286 486 T C 0.659 175.338 174.700 -0.036 0.000 1.277 486 T CA -0.001 62.007 62.100 -0.153 0.000 1.136 486 T CB -0.293 68.249 68.868 -0.543 0.000 1.202 486 T HN 0.573 nan 8.240 nan 0.000 0.884 487 L N 2.801 124.058 121.223 0.058 0.000 2.269 487 L HA 0.339 4.679 4.340 0.000 0.000 0.200 487 L C 1.090 178.017 176.870 0.095 0.000 1.069 487 L CA 1.051 55.948 54.840 0.094 0.000 0.804 487 L CB 0.218 42.392 42.059 0.191 0.000 0.987 487 L HN 0.798 nan 8.230 nan 0.000 0.468 488 T N -3.993 110.634 114.554 0.121 0.000 2.841 488 T HA 0.499 4.849 4.350 0.000 0.000 0.285 488 T C 0.970 175.757 174.700 0.145 0.000 0.991 488 T CA -0.314 61.856 62.100 0.118 0.000 0.966 488 T CB 1.370 70.304 68.868 0.110 0.000 0.962 488 T HN 0.160 nan 8.240 nan 0.000 0.438 489 G N 1.636 110.521 108.800 0.141 0.000 2.462 489 G HA2 -0.058 3.903 3.960 0.000 0.000 0.220 489 G HA3 -0.058 3.903 3.960 0.000 0.000 0.220 489 G C 1.638 176.669 174.900 0.218 0.000 1.121 489 G CA 0.663 45.864 45.100 0.169 0.000 0.758 489 G HN 1.167 nan 8.290 nan 0.000 0.559 490 A N 0.498 123.437 122.820 0.199 0.000 2.084 490 A HA -0.066 4.254 4.320 0.000 0.000 0.221 490 A C 2.333 180.067 177.584 0.251 0.000 1.161 490 A CA 1.822 54.002 52.037 0.239 0.000 0.653 490 A CB -0.316 18.770 19.000 0.143 0.000 0.802 490 A HN 0.315 nan 8.150 nan 0.000 0.457 491 M N -0.595 119.122 119.600 0.194 0.000 2.279 491 M HA -0.054 4.426 4.480 0.000 0.000 0.264 491 M C 1.925 178.279 176.300 0.090 0.000 1.062 491 M CA 1.061 56.456 55.300 0.158 0.000 1.099 491 M CB -1.285 31.403 32.600 0.146 0.000 1.394 491 M HN 0.439 nan 8.290 nan 0.000 0.426 492 L N -1.954 119.296 121.223 0.045 0.000 2.201 492 L HA -0.207 4.133 4.340 0.000 0.000 0.212 492 L C 1.845 178.528 176.870 -0.311 0.000 1.105 492 L CA 1.030 55.783 54.840 -0.144 0.000 0.775 492 L CB -0.594 41.307 42.059 -0.263 0.000 0.913 492 L HN 0.231 nan 8.230 nan 0.000 0.440 493 Y N -1.165 119.142 120.300 0.012 0.000 2.523 493 Y HA -0.069 4.481 4.550 0.000 0.000 0.279 493 Y C 2.686 178.586 175.900 0.000 0.000 1.139 493 Y CA 0.719 58.819 58.100 -0.000 0.000 1.296 493 Y CB 0.058 38.520 38.460 0.003 0.000 1.045 493 Y HN 0.218 nan 8.280 nan 0.000 0.538 494 S N -1.018 114.751 115.700 0.115 0.000 2.527 494 S HA 0.076 4.546 4.470 0.000 0.000 0.225 494 S C 1.457 176.050 174.600 -0.011 0.000 1.046 494 S CA 0.302 58.544 58.200 0.070 0.000 0.929 494 S CB -0.519 62.750 63.200 0.115 0.000 0.851 494 S HN 0.312 nan 8.310 nan 0.000 0.565 495 L N 1.180 122.399 121.223 -0.007 0.000 2.609 495 L HA 0.424 4.764 4.340 0.000 0.000 0.230 495 L C 1.550 178.384 176.870 -0.060 0.000 1.087 495 L CA 0.336 55.139 54.840 -0.062 0.000 0.874 495 L CB -0.363 41.702 42.059 0.009 0.000 1.114 495 L HN 0.723 nan 8.230 nan 0.000 0.488 496 G N 1.067 109.844 108.800 -0.039 0.000 2.512 496 G HA2 -0.338 3.622 3.960 0.000 0.000 0.240 496 G HA3 -0.338 3.622 3.960 0.000 0.000 0.240 496 G C 0.577 175.488 174.900 0.018 0.000 1.246 496 G CA 0.173 45.244 45.100 -0.050 0.000 0.919 496 G HN 0.195 nan 8.290 nan 0.000 0.577 497 T N -2.377 112.206 114.554 0.048 0.000 3.107 497 T HA 0.467 4.817 4.350 0.000 0.000 0.249 497 T C 2.047 176.829 174.700 0.136 0.000 1.096 497 T CA 1.741 63.918 62.100 0.129 0.000 1.012 497 T CB 0.544 69.523 68.868 0.186 0.000 0.977 497 T HN 1.361 nan 8.240 nan 0.000 0.527 498 S N -0.376 115.415 115.700 0.150 0.000 2.506 498 S HA 0.317 4.787 4.470 0.000 0.000 0.230 498 S C -0.125 174.700 174.600 0.376 0.000 1.066 498 S CA -0.575 57.780 58.200 0.257 0.000 0.940 498 S CB 0.023 63.384 63.200 0.268 0.000 0.818 498 S HN 0.603 nan 8.310 nan 0.000 0.518 499 Y N 1.397 121.710 120.300 0.023 0.000 2.352 499 Y HA 0.685 5.235 4.550 0.000 0.000 0.339 499 Y C 0.430 176.313 175.900 -0.027 0.000 0.992 499 Y CA -1.126 57.005 58.100 0.052 0.000 1.100 499 Y CB 1.704 40.206 38.460 0.069 0.000 1.192 499 Y HN 0.324 nan 8.280 nan 0.000 0.458 500 A N 2.128 124.969 122.820 0.034 0.000 2.313 500 A HA 0.659 4.979 4.320 0.000 0.000 0.261 500 A C 0.321 177.959 177.584 0.089 0.000 1.090 500 A CA 0.010 52.014 52.037 -0.055 0.000 0.807 500 A CB 0.132 19.021 19.000 -0.185 0.000 1.055 500 A HN 0.854 nan 8.150 nan 0.000 0.492 501 G N -0.937 107.894 108.800 0.051 0.000 2.379 501 G HA2 0.521 4.481 3.960 0.000 0.000 0.327 501 G HA3 0.521 4.481 3.960 0.000 0.000 0.327 501 G C -1.057 173.776 174.900 -0.111 0.000 1.145 501 G CA -0.277 44.817 45.100 -0.010 0.000 0.905 501 G HN 1.105 nan 8.290 nan 0.000 0.466 502 V N 2.985 122.774 119.914 -0.209 0.000 2.459 502 V HA 0.819 4.939 4.120 0.000 0.000 0.295 502 V C -1.188 174.711 176.094 -0.325 0.000 1.029 502 V CA -0.844 61.334 62.300 -0.204 0.000 0.874 502 V CB 0.901 32.617 31.823 -0.179 0.000 0.985 502 V HN 0.528 nan 8.190 nan 0.000 0.438 503 F N 4.244 124.175 119.950 -0.032 0.000 2.561 503 F HA 0.957 5.484 4.527 0.000 0.000 0.321 503 F C 0.668 176.330 175.800 -0.230 0.000 1.065 503 F CA -0.025 57.999 58.000 0.040 0.000 0.934 503 F CB 2.543 41.615 39.000 0.120 0.000 1.215 503 F HN 0.762 nan 8.300 nan 0.000 0.471 504 G N 0.650 109.470 108.800 0.034 0.000 2.550 504 G HA2 0.285 4.245 3.960 0.000 0.000 0.293 504 G HA3 0.285 4.245 3.960 0.000 0.000 0.293 504 G C -1.284 173.668 174.900 0.085 0.000 1.402 504 G CA -0.912 44.046 45.100 -0.237 0.000 0.784 504 G HN 0.604 nan 8.290 nan 0.000 0.482 505 N N -0.415 118.398 118.700 0.189 0.000 2.214 505 N HA 0.124 4.864 4.740 0.000 0.000 0.214 505 N C -0.120 175.499 175.510 0.182 0.000 1.132 505 N CA -0.411 52.817 53.050 0.296 0.000 0.856 505 N CB 0.641 39.396 38.487 0.446 0.000 1.020 505 N HN 0.460 nan 8.380 nan 0.000 0.509 506 N N 0.531 119.285 118.700 0.089 0.000 2.616 506 N HA -0.017 4.723 4.740 0.000 0.000 0.281 506 N C -0.439 175.031 175.510 -0.066 0.000 1.145 506 N CA -0.085 52.995 53.050 0.049 0.000 0.919 506 N CB 1.724 40.268 38.487 0.096 0.000 1.509 506 N HN 0.196 nan 8.380 nan 0.000 0.537 507 E N 1.510 121.665 120.200 -0.075 0.000 2.208 507 E HA -0.129 4.221 4.350 0.000 0.000 0.193 507 E C 0.633 177.096 176.600 -0.228 0.000 0.988 507 E CA 1.330 57.599 56.400 -0.220 0.000 0.828 507 E CB 0.451 30.075 29.700 -0.127 0.000 0.763 507 E HN 0.564 nan 8.360 nan 0.000 0.478 508 E N 0.277 120.412 120.200 -0.108 0.000 2.051 508 E HA -0.195 4.155 4.350 0.000 0.000 0.192 508 E C 1.986 178.504 176.600 -0.136 0.000 0.991 508 E CA 1.082 57.431 56.400 -0.085 0.000 0.799 508 E CB -0.612 29.092 29.700 0.006 0.000 0.748 508 E HN 0.402 nan 8.360 nan 0.000 0.449 509 L N 0.415 121.552 121.223 -0.143 0.000 2.046 509 L HA -0.008 4.332 4.340 0.000 0.000 0.208 509 L C 2.241 178.920 176.870 -0.319 0.000 1.077 509 L CA 1.635 56.327 54.840 -0.247 0.000 0.747 509 L CB -0.513 41.426 42.059 -0.200 0.000 0.896 509 L HN 0.207 nan 8.230 nan 0.000 0.432 510 I N -0.049 120.292 120.570 -0.381 0.000 2.226 510 I HA -0.311 3.859 4.170 0.000 0.000 0.245 510 I C 2.067 177.898 176.117 -0.477 0.000 1.100 510 I CA 1.250 62.229 61.300 -0.536 0.000 1.374 510 I CB -0.507 36.978 38.000 -0.859 0.000 1.057 510 I HN 0.372 nan 8.210 nan 0.000 0.413 511 N N 0.961 119.414 118.700 -0.413 0.000 2.166 511 N HA -0.163 4.577 4.740 0.000 0.000 0.186 511 N C 1.720 177.117 175.510 -0.188 0.000 1.019 511 N CA 1.167 54.041 53.050 -0.293 0.000 0.856 511 N CB -0.202 38.150 38.487 -0.225 0.000 0.993 511 N HN 0.356 nan 8.380 nan 0.000 0.426 512 K N 0.537 120.846 120.400 -0.152 0.000 2.063 512 K HA -0.015 4.305 4.320 0.000 0.000 0.208 512 K C 2.012 178.593 176.600 -0.031 0.000 1.048 512 K CA 0.837 57.097 56.287 -0.045 0.000 0.928 512 K CB -0.105 32.417 32.500 0.037 0.000 0.713 512 K HN 0.179 nan 8.250 nan 0.000 0.442 513 I N 1.056 121.513 120.570 -0.188 0.000 2.252 513 I HA -0.278 3.892 4.170 0.000 0.000 0.245 513 I C 2.105 178.123 176.117 -0.166 0.000 1.102 513 I CA 1.121 62.276 61.300 -0.242 0.000 1.385 513 I CB -0.229 37.548 38.000 -0.372 0.000 1.064 513 I HN 0.128 nan 8.210 nan 0.000 0.414 514 L N 0.436 121.545 121.223 -0.191 0.000 2.083 514 L HA -0.264 4.076 4.340 0.000 0.000 0.209 514 L C 3.244 180.055 176.870 -0.098 0.000 1.083 514 L CA 1.754 56.503 54.840 -0.152 0.000 0.752 514 L CB -1.241 40.701 42.059 -0.194 0.000 0.899 514 L HN 0.356 nan 8.230 nan 0.000 0.433 515 Q N -0.173 119.578 119.800 -0.081 0.000 2.050 515 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 515 Q C 2.319 178.306 176.000 -0.021 0.000 0.980 515 Q CA 2.243 58.020 55.803 -0.044 0.000 0.840 515 Q CB -1.211 27.508 28.738 -0.033 0.000 0.898 515 Q HN 0.539 nan 8.270 nan 0.000 0.424 516 S N 0.556 116.255 115.700 -0.001 0.000 2.399 516 S HA -0.157 4.313 4.470 0.000 0.000 0.231 516 S C 2.316 176.902 174.600 -0.024 0.000 1.022 516 S CA 1.251 59.463 58.200 0.021 0.000 0.983 516 S CB -0.343 62.904 63.200 0.079 0.000 0.803 516 S HN 0.774 nan 8.310 nan 0.000 0.480 517 S N 1.160 116.825 115.700 -0.058 0.000 2.368 517 S HA -0.126 4.344 4.470 0.000 0.000 0.225 517 S C 1.821 176.368 174.600 -0.088 0.000 1.030 517 S CA 1.356 59.505 58.200 -0.084 0.000 0.999 517 S CB -0.166 62.986 63.200 -0.081 0.000 0.844 517 S HN 0.355 nan 8.310 nan 0.000 0.459 518 K N 0.315 120.677 120.400 -0.062 0.000 2.057 518 K HA -0.035 4.285 4.320 0.000 0.000 0.206 518 K C 2.395 178.967 176.600 -0.047 0.000 1.050 518 K CA 1.809 58.063 56.287 -0.054 0.000 0.935 518 K CB -0.406 32.075 32.500 -0.031 0.000 0.715 518 K HN 0.682 nan 8.250 nan 0.000 0.439 519 T N -2.360 112.182 114.554 -0.020 0.000 3.035 519 T HA -0.029 4.321 4.350 0.000 0.000 0.259 519 T C 1.823 176.542 174.700 0.033 0.000 1.078 519 T CA 0.918 63.025 62.100 0.011 0.000 1.132 519 T CB -0.102 68.785 68.868 0.032 0.000 0.900 519 T HN 0.138 nan 8.240 nan 0.000 0.480 520 S N 1.490 117.197 115.700 0.013 0.000 2.528 520 S HA 0.086 4.557 4.470 0.000 0.000 0.219 520 S C 1.030 175.596 174.600 -0.057 0.000 0.985 520 S CA -0.002 58.222 58.200 0.039 0.000 0.914 520 S CB -0.696 62.496 63.200 -0.014 0.000 0.776 520 S HN 0.516 nan 8.310 nan 0.000 0.526 521 N N 1.674 120.261 118.700 -0.188 0.000 2.693 521 N HA -0.139 4.601 4.740 0.000 0.000 0.249 521 N C -1.188 174.084 175.510 -0.396 0.000 1.119 521 N CA 1.051 53.840 53.050 -0.436 0.000 0.717 521 N CB -1.239 36.675 38.487 -0.955 0.000 1.071 521 N HN 0.736 nan 8.380 nan 0.000 0.555 522 E N 0.947 120.993 120.200 -0.256 0.000 2.035 522 E HA 0.243 4.593 4.350 0.000 0.000 0.271 522 E C -2.371 174.125 176.600 -0.174 0.000 0.953 522 E CA -1.580 54.640 56.400 -0.299 0.000 0.777 522 E CB 0.888 30.211 29.700 -0.628 0.000 1.104 522 E HN 0.128 nan 8.360 nan 0.000 0.408 523 P HA 0.102 nan 4.420 nan 0.000 0.281 523 P C -0.618 176.564 177.300 -0.198 0.000 1.252 523 P CA -0.164 62.690 63.100 -0.410 0.000 0.778 523 P CB 1.028 32.064 31.700 -1.107 0.000 0.895 524 V N 3.721 123.582 119.914 -0.089 0.000 3.007 524 V HA 0.540 4.660 4.120 0.000 0.000 0.311 524 V C -1.038 175.228 176.094 0.286 0.000 1.120 524 V CA -0.631 61.740 62.300 0.118 0.000 0.980 524 V CB 3.106 34.965 31.823 0.061 0.000 1.033 524 V HN 0.641 nan 8.190 nan 0.000 0.429 525 W N 2.818 124.186 121.300 0.113 0.000 2.998 525 W HA 0.422 5.082 4.660 0.000 0.000 0.335 525 W C -1.760 174.806 176.519 0.079 0.000 1.110 525 W CA -0.793 56.639 57.345 0.146 0.000 1.230 525 W CB 2.121 31.696 29.460 0.192 0.000 1.405 525 W HN 0.747 nan 8.180 nan 0.000 0.493 526 W N 7.500 128.515 121.300 -0.476 0.000 2.311 526 W HA 0.524 5.184 4.660 0.000 0.000 0.310 526 W C -1.390 174.967 176.519 -0.269 0.000 1.274 526 W CA -0.613 56.499 57.345 -0.387 0.000 1.215 526 W CB 0.150 29.363 29.460 -0.412 0.000 1.227 526 W HN 0.191 nan 8.180 nan 0.000 0.523 527 L N 8.904 129.976 121.223 -0.252 0.000 2.341 527 L HA 0.561 4.901 4.340 0.000 0.000 0.267 527 L C -1.818 174.853 176.870 -0.332 0.000 1.009 527 L CA -2.255 52.347 54.840 -0.395 0.000 0.819 527 L CB 2.548 44.281 42.059 -0.543 0.000 1.323 527 L HN 0.284 nan 8.230 nan 0.000 0.425 528 P HA 0.321 nan 4.420 nan 0.000 0.284 528 P C -0.970 176.500 177.300 0.283 0.000 1.258 528 P CA -0.401 62.686 63.100 -0.022 0.000 0.824 528 P CB 1.621 33.248 31.700 -0.121 0.000 1.038 529 I N 3.293 124.027 120.570 0.273 0.000 2.307 529 I HA 0.280 4.450 4.170 0.000 0.000 0.287 529 I C 0.512 176.700 176.117 0.119 0.000 1.054 529 I CA -0.591 60.878 61.300 0.281 0.000 1.218 529 I CB 0.275 38.468 38.000 0.321 0.000 1.398 529 I HN 0.119 nan 8.210 nan 0.000 0.475 530 I N 6.603 127.189 120.570 0.027 0.000 2.301 530 I HA 0.112 4.282 4.170 0.000 0.000 0.292 530 I C 1.249 177.241 176.117 -0.208 0.000 1.046 530 I CA -0.205 60.971 61.300 -0.207 0.000 1.282 530 I CB 0.582 38.238 38.000 -0.574 0.000 1.409 530 I HN 0.553 nan 8.210 nan 0.000 0.484 531 N N 4.597 123.231 118.700 -0.110 0.000 2.309 531 N HA -0.169 4.571 4.740 0.000 0.000 0.182 531 N C 1.888 177.367 175.510 -0.051 0.000 1.018 531 N CA 1.267 54.293 53.050 -0.041 0.000 0.876 531 N CB 0.058 38.544 38.487 -0.003 0.000 0.972 531 N HN 0.760 nan 8.380 nan 0.000 0.434 532 E N 0.817 120.937 120.200 -0.133 0.000 2.273 532 E HA -0.177 4.173 4.350 0.000 0.000 0.198 532 E C 1.427 178.069 176.600 0.069 0.000 1.002 532 E CA 1.101 57.457 56.400 -0.072 0.000 0.828 532 E CB -1.307 28.329 29.700 -0.107 0.000 0.747 532 E HN 0.701 nan 8.360 nan 0.000 0.491 533 Y N -1.161 119.170 120.300 0.051 0.000 2.544 533 Y HA 0.080 4.630 4.550 0.000 0.000 0.286 533 Y C 2.585 178.517 175.900 0.053 0.000 1.141 533 Y CA 0.407 58.538 58.100 0.051 0.000 1.299 533 Y CB 0.365 38.861 38.460 0.060 0.000 1.030 533 Y HN 0.187 nan 8.280 nan 0.000 0.543 534 R N 1.981 122.587 120.500 0.176 0.000 2.105 534 R HA -0.176 4.164 4.340 0.000 0.000 0.239 534 R C 2.097 178.459 176.300 0.104 0.000 1.135 534 R CA 1.603 57.778 56.100 0.125 0.000 0.967 534 R CB -0.766 29.580 30.300 0.075 0.000 0.861 534 R HN 0.236 nan 8.270 nan 0.000 0.442 535 A N -0.551 122.326 122.820 0.094 0.000 2.121 535 A HA -0.095 4.225 4.320 0.000 0.000 0.218 535 A C 1.957 179.583 177.584 0.070 0.000 1.154 535 A CA 1.630 53.709 52.037 0.068 0.000 0.679 535 A CB -1.010 18.023 19.000 0.056 0.000 0.795 535 A HN 0.626 nan 8.150 nan 0.000 0.458 536 T N -2.085 112.522 114.554 0.089 0.000 3.051 536 T HA 0.045 4.395 4.350 0.000 0.000 0.269 536 T C 1.254 175.997 174.700 0.071 0.000 1.127 536 T CA 1.037 63.177 62.100 0.067 0.000 1.107 536 T CB -0.446 68.451 68.868 0.049 0.000 0.898 536 T HN 0.346 nan 8.240 nan 0.000 0.517 537 L N 0.706 121.985 121.223 0.094 0.000 2.629 537 L HA 0.300 4.640 4.340 0.000 0.000 0.230 537 L C 0.149 177.076 176.870 0.094 0.000 1.151 537 L CA -0.396 54.514 54.840 0.116 0.000 0.924 537 L CB -0.367 41.795 42.059 0.172 0.000 1.137 537 L HN 0.121 nan 8.230 nan 0.000 0.457 538 N N 0.963 119.701 118.700 0.063 0.000 2.402 538 N HA 0.044 4.784 4.740 0.000 0.000 0.252 538 N C -0.080 175.451 175.510 0.036 0.000 1.118 538 N CA 0.219 53.294 53.050 0.042 0.000 0.945 538 N CB 1.301 39.801 38.487 0.023 0.000 1.147 538 N HN -0.068 nan 8.380 nan 0.000 0.495 539 S N 1.361 117.088 115.700 0.045 0.000 2.565 539 S HA 0.100 4.570 4.470 0.000 0.000 0.274 539 S C 1.378 175.970 174.600 -0.013 0.000 1.309 539 S CA -0.487 57.743 58.200 0.049 0.000 1.043 539 S CB 0.927 64.183 63.200 0.093 0.000 0.939 539 S HN 0.488 nan 8.310 nan 0.000 0.504 540 K N 3.537 123.904 120.400 -0.054 0.000 2.211 540 K HA -0.016 4.304 4.320 0.000 0.000 0.203 540 K C 0.588 176.882 176.600 -0.511 0.000 1.050 540 K CA 1.884 58.007 56.287 -0.273 0.000 0.945 540 K CB -0.235 32.072 32.500 -0.322 0.000 0.732 540 K HN 0.791 nan 8.250 nan 0.000 0.451 541 Y N -1.350 118.963 120.300 0.023 0.000 2.609 541 Y HA 0.456 5.006 4.550 0.000 0.000 0.281 541 Y C 0.908 176.826 175.900 0.029 0.000 1.132 541 Y CA 0.041 58.154 58.100 0.023 0.000 1.264 541 Y CB -0.064 38.408 38.460 0.020 0.000 1.325 541 Y HN 0.011 nan 8.280 nan 0.000 0.514 542 A N 0.177 123.109 122.820 0.187 0.000 2.242 542 A HA 0.241 4.561 4.320 0.000 0.000 0.304 542 A C 0.673 178.311 177.584 0.090 0.000 1.100 542 A CA -0.102 52.016 52.037 0.136 0.000 0.860 542 A CB 0.121 19.209 19.000 0.146 0.000 1.168 542 A HN 0.250 nan 8.150 nan 0.000 0.503 543 D N -0.734 119.713 120.400 0.079 0.000 2.149 543 D HA -0.033 4.607 4.640 0.000 0.000 0.198 543 D C 0.448 176.781 176.300 0.054 0.000 0.990 543 D CA 1.934 55.962 54.000 0.046 0.000 0.839 543 D CB 0.017 40.832 40.800 0.025 0.000 0.948 543 D HN 0.452 nan 8.370 nan 0.000 0.460 544 I N -0.835 119.801 120.570 0.109 0.000 2.984 544 I HA 0.155 4.325 4.170 0.000 0.000 0.303 544 I C -1.513 174.731 176.117 0.212 0.000 1.381 544 I CA -0.786 60.602 61.300 0.146 0.000 0.988 544 I CB 2.053 40.140 38.000 0.145 0.000 1.307 544 I HN -0.339 nan 8.210 nan 0.000 0.460 545 N N 3.866 122.689 118.700 0.204 0.000 2.509 545 N HA 0.215 4.955 4.740 0.000 0.000 0.287 545 N C 0.129 175.762 175.510 0.205 0.000 1.121 545 N CA -0.309 52.842 53.050 0.168 0.000 0.977 545 N CB 1.746 40.296 38.487 0.106 0.000 1.167 545 N HN 0.656 nan 8.380 nan 0.000 0.476 546 Q N 1.218 121.038 119.800 0.034 0.000 2.123 546 Q HA -0.015 4.325 4.340 0.000 0.000 0.199 546 Q C 0.155 175.982 176.000 -0.288 0.000 0.966 546 Q CA 1.158 56.775 55.803 -0.311 0.000 0.845 546 Q CB 0.185 28.789 28.738 -0.224 0.000 0.907 546 Q HN 0.738 nan 8.270 nan 0.000 0.439 547 I N -3.446 117.064 120.570 -0.099 0.000 3.074 547 I HA 0.479 4.649 4.170 0.000 0.000 0.310 547 I C -0.581 175.530 176.117 -0.010 0.000 1.153 547 I CA -1.225 60.036 61.300 -0.064 0.000 0.993 547 I CB 2.123 40.082 38.000 -0.069 0.000 1.237 547 I HN -0.242 nan 8.210 nan 0.000 0.443 548 S N 1.175 116.870 115.700 -0.009 0.000 2.562 548 S HA 0.380 4.850 4.470 0.000 0.000 0.275 548 S C 0.804 175.393 174.600 -0.018 0.000 1.281 548 S CA 0.046 58.244 58.200 -0.004 0.000 1.045 548 S CB 0.950 64.138 63.200 -0.020 0.000 0.962 548 S HN 0.836 nan 8.310 nan 0.000 0.503 549 S N 2.365 118.058 115.700 -0.012 0.000 2.540 549 S HA 0.096 4.566 4.470 0.000 0.000 0.218 549 S C 1.322 175.905 174.600 -0.028 0.000 0.977 549 S CA 0.312 58.500 58.200 -0.019 0.000 0.918 549 S CB -0.007 63.188 63.200 -0.010 0.000 0.806 549 S HN 0.771 nan 8.310 nan 0.000 0.496 550 S N 0.598 116.278 115.700 -0.035 0.000 2.641 550 S HA 0.274 4.744 4.470 0.000 0.000 0.239 550 S C 0.388 174.936 174.600 -0.086 0.000 1.081 550 S CA -0.065 58.106 58.200 -0.048 0.000 0.904 550 S CB -0.551 62.629 63.200 -0.033 0.000 0.803 550 S HN 0.209 nan 8.310 nan 0.000 0.510 551 V N 3.794 123.636 119.914 -0.121 0.000 2.479 551 V HA 0.268 4.388 4.120 0.000 0.000 0.281 551 V C 0.834 176.827 176.094 -0.167 0.000 1.031 551 V CA -0.134 62.034 62.300 -0.220 0.000 1.038 551 V CB 0.838 32.442 31.823 -0.365 0.000 0.981 551 V HN 0.281 nan 8.190 nan 0.000 0.478 552 K N 3.625 123.928 120.400 -0.161 0.000 2.418 552 K HA 0.187 4.507 4.320 0.000 0.000 0.195 552 K C 1.253 177.801 176.600 -0.088 0.000 1.035 552 K CA 0.634 56.855 56.287 -0.109 0.000 1.003 552 K CB -0.179 32.264 32.500 -0.095 0.000 0.793 552 K HN 0.749 nan 8.250 nan 0.000 0.494 553 A N 1.018 123.765 122.820 -0.121 0.000 3.037 553 A HA 0.150 4.470 4.320 0.000 0.000 0.272 553 A C 1.215 178.810 177.584 0.018 0.000 1.723 553 A CA 0.012 52.037 52.037 -0.020 0.000 1.413 553 A CB -0.514 18.494 19.000 0.014 0.000 1.112 553 A HN 0.090 nan 8.150 nan 0.000 0.606 554 S N 0.384 116.094 115.700 0.017 0.000 2.383 554 S HA -0.139 4.331 4.470 0.000 0.000 0.229 554 S C 2.318 176.938 174.600 0.035 0.000 1.030 554 S CA 2.039 60.250 58.200 0.018 0.000 1.002 554 S CB -0.021 63.193 63.200 0.024 0.000 0.829 554 S HN 0.807 nan 8.310 nan 0.000 0.467 555 S N 1.267 117.010 115.700 0.073 0.000 2.402 555 S HA 0.071 4.541 4.470 0.000 0.000 0.229 555 S C 1.726 176.232 174.600 -0.158 0.000 1.021 555 S CA 0.808 59.025 58.200 0.029 0.000 0.974 555 S CB -0.290 63.040 63.200 0.217 0.000 0.800 555 S HN 0.451 nan 8.310 nan 0.000 0.484 556 I N 1.060 121.653 120.570 0.039 0.000 2.286 556 I HA -0.099 4.072 4.170 0.000 0.000 0.245 556 I C 2.167 178.338 176.117 0.091 0.000 1.104 556 I CA 0.756 62.109 61.300 0.088 0.000 1.397 556 I CB -0.473 37.735 38.000 0.347 0.000 1.072 556 I HN 0.134 nan 8.210 nan 0.000 0.417 557 V N 1.328 121.307 119.914 0.109 0.000 2.332 557 V HA -0.321 3.799 4.120 0.000 0.000 0.248 557 V C 2.780 178.937 176.094 0.105 0.000 1.055 557 V CA 2.069 64.439 62.300 0.116 0.000 1.038 557 V CB -1.056 30.805 31.823 0.062 0.000 0.651 557 V HN 0.500 nan 8.190 nan 0.000 0.450 558 A N -0.391 122.452 122.820 0.038 0.000 1.940 558 A HA -0.228 4.092 4.320 0.000 0.000 0.219 558 A C 2.478 180.096 177.584 0.056 0.000 1.176 558 A CA 2.356 54.417 52.037 0.040 0.000 0.631 558 A CB -0.682 18.314 19.000 -0.006 0.000 0.814 558 A HN 0.528 nan 8.150 nan 0.000 0.446 559 S N -0.255 115.416 115.700 -0.048 0.000 2.368 559 S HA -0.066 4.404 4.470 0.000 0.000 0.224 559 S C 1.797 176.541 174.600 0.240 0.000 1.029 559 S CA 1.349 59.577 58.200 0.047 0.000 0.988 559 S CB -0.422 62.674 63.200 -0.173 0.000 0.838 559 S HN 0.503 nan 8.310 nan 0.000 0.462 560 L N -0.009 121.330 121.223 0.193 0.000 2.083 560 L HA -0.095 4.245 4.340 0.000 0.000 0.209 560 L C 2.183 179.152 176.870 0.166 0.000 1.083 560 L CA 1.267 56.220 54.840 0.190 0.000 0.752 560 L CB -0.418 41.751 42.059 0.184 0.000 0.899 560 L HN 0.283 nan 8.230 nan 0.000 0.433 561 F N 0.343 120.344 119.950 0.086 0.000 2.113 561 F HA -0.209 4.318 4.527 0.000 0.000 0.297 561 F C 2.154 178.062 175.800 0.180 0.000 1.103 561 F CA 1.494 59.569 58.000 0.125 0.000 1.248 561 F CB -0.038 39.029 39.000 0.110 0.000 0.999 561 F HN -0.129 nan 8.300 nan 0.000 0.475 562 L N 0.318 121.643 121.223 0.171 0.000 2.093 562 L HA -0.204 4.136 4.340 0.000 0.000 0.208 562 L C 2.446 179.103 176.870 -0.355 0.000 1.085 562 L CA 1.592 56.432 54.840 -0.000 0.000 0.755 562 L CB -0.747 41.348 42.059 0.060 0.000 0.904 562 L HN 0.107 nan 8.230 nan 0.000 0.435 563 K N 0.235 120.416 120.400 -0.366 0.000 2.209 563 K HA -0.174 4.146 4.320 0.000 0.000 0.204 563 K C 1.767 178.125 176.600 -0.404 0.000 1.048 563 K CA 1.003 56.968 56.287 -0.536 0.000 0.940 563 K CB 0.132 32.619 32.500 -0.021 0.000 0.729 563 K HN 0.204 nan 8.250 nan 0.000 0.451 564 E N -0.352 119.612 120.200 -0.393 0.000 2.472 564 E HA -0.139 4.211 4.350 0.000 0.000 0.200 564 E C 0.530 176.591 176.600 -0.898 0.000 1.046 564 E CA 0.799 56.830 56.400 -0.615 0.000 0.871 564 E CB 0.071 29.289 29.700 -0.803 0.000 0.806 564 E HN 0.396 nan 8.360 nan 0.000 0.533 565 F N -0.493 119.209 119.950 -0.413 0.000 2.661 565 F HA 0.134 4.661 4.527 0.000 0.000 0.306 565 F C 0.375 175.980 175.800 -0.326 0.000 1.094 565 F CA -0.142 57.656 58.000 -0.338 0.000 1.254 565 F CB 1.026 39.828 39.000 -0.330 0.000 1.040 565 F HN -0.314 nan 8.300 nan 0.000 0.562 566 V N 1.255 120.984 119.914 -0.309 0.000 2.407 566 V HA 0.236 4.356 4.120 0.000 0.000 0.291 566 V C 0.280 176.265 176.094 -0.181 0.000 1.018 566 V CA -0.554 61.588 62.300 -0.263 0.000 0.842 566 V CB 1.627 33.196 31.823 -0.423 0.000 0.996 566 V HN 0.028 nan 8.190 nan 0.000 0.426 567 Q N 2.624 122.354 119.800 -0.117 0.000 2.107 567 Q HA 0.122 4.462 4.340 0.000 0.000 0.195 567 Q C 0.977 176.950 176.000 -0.046 0.000 0.964 567 Q CA 1.086 56.834 55.803 -0.091 0.000 0.833 567 Q CB 0.101 28.791 28.738 -0.080 0.000 0.910 567 Q HN 0.716 nan 8.270 nan 0.000 0.465 568 N N -0.077 118.609 118.700 -0.023 0.000 2.595 568 N HA 0.113 4.853 4.740 0.000 0.000 0.291 568 N C -1.632 173.894 175.510 0.026 0.000 1.706 568 N CA 0.080 53.132 53.050 0.003 0.000 0.867 568 N CB 0.747 39.229 38.487 -0.008 0.000 1.414 568 N HN -0.114 nan 8.380 nan 0.000 0.492 569 T N -0.285 114.301 114.554 0.055 0.000 2.893 569 T HA 0.635 4.985 4.350 0.000 0.000 0.293 569 T C -0.313 174.499 174.700 0.186 0.000 1.027 569 T CA -0.610 61.548 62.100 0.095 0.000 0.988 569 T CB 1.791 70.711 68.868 0.086 0.000 1.043 569 T HN 0.259 nan 8.240 nan 0.000 0.461 570 A N 2.418 125.368 122.820 0.217 0.000 2.545 570 A HA 0.409 4.730 4.320 0.000 0.000 0.253 570 A C -0.672 177.149 177.584 0.395 0.000 1.074 570 A CA 0.078 52.297 52.037 0.304 0.000 0.760 570 A CB -0.480 18.749 19.000 0.382 0.000 1.005 570 A HN 0.851 nan 8.150 nan 0.000 0.506 571 W N 2.398 123.771 121.300 0.122 0.000 3.274 571 W HA 0.603 5.263 4.660 0.000 0.000 0.327 571 W C -0.734 175.833 176.519 0.080 0.000 1.172 571 W CA 0.060 57.467 57.345 0.104 0.000 1.217 571 W CB 1.236 30.758 29.460 0.102 0.000 1.376 571 W HN 0.968 nan 8.180 nan 0.000 0.507 572 A N 3.626 126.035 122.820 -0.685 0.000 2.498 572 A HA 0.685 5.006 4.320 0.000 0.000 0.298 572 A C -2.230 174.874 177.584 -0.801 0.000 1.075 572 A CA -0.671 50.876 52.037 -0.816 0.000 0.714 572 A CB 1.638 20.355 19.000 -0.472 0.000 1.299 572 A HN 0.976 nan 8.150 nan 0.000 0.407 573 H N 0.687 119.365 119.070 -0.655 0.000 2.744 573 H HA 0.687 5.243 4.556 0.000 0.000 0.339 573 H C -1.729 173.597 175.328 -0.002 0.000 1.004 573 H CA -0.672 55.234 56.048 -0.237 0.000 1.257 573 H CB 0.725 30.412 29.762 -0.124 0.000 1.552 573 H HN 0.489 nan 8.280 nan 0.000 0.522 574 I N 4.376 124.760 120.570 -0.310 0.000 2.362 574 I HA 0.188 4.358 4.170 0.000 0.000 0.289 574 I C -0.435 175.501 176.117 -0.300 0.000 0.994 574 I CA -0.699 60.455 61.300 -0.244 0.000 1.158 574 I CB 1.423 39.370 38.000 -0.090 0.000 1.315 574 I HN 0.583 nan 8.210 nan 0.000 0.451 575 D N 7.557 127.820 120.400 -0.228 0.000 2.373 575 D HA 0.309 4.949 4.640 0.000 0.000 0.227 575 D C 0.409 176.688 176.300 -0.035 0.000 1.091 575 D CA -0.346 53.603 54.000 -0.086 0.000 0.840 575 D CB 1.224 42.074 40.800 0.083 0.000 1.060 575 D HN 0.573 nan 8.370 nan 0.000 0.502 576 I N 0.883 121.418 120.570 -0.059 0.000 3.927 576 I HA 0.380 4.550 4.170 0.000 0.000 0.332 576 I C 1.522 177.609 176.117 -0.050 0.000 1.485 576 I CA -0.543 60.672 61.300 -0.142 0.000 1.131 576 I CB 0.661 38.572 38.000 -0.148 0.000 1.092 576 I HN 0.204 nan 8.210 nan 0.000 0.410 577 A N 1.989 124.829 122.820 0.034 0.000 1.948 577 A HA -0.097 4.223 4.320 0.000 0.000 0.220 577 A C 2.272 180.018 177.584 0.271 0.000 1.177 577 A CA 2.187 54.322 52.037 0.164 0.000 0.636 577 A CB -1.235 17.872 19.000 0.178 0.000 0.815 577 A HN 0.581 nan 8.150 nan 0.000 0.449 578 G N -1.064 107.831 108.800 0.158 0.000 2.494 578 G HA2 0.095 4.055 3.960 0.000 0.000 0.216 578 G HA3 0.095 4.055 3.960 0.000 0.000 0.216 578 G C 1.360 176.365 174.900 0.175 0.000 1.140 578 G CA 1.345 46.550 45.100 0.175 0.000 0.801 578 G HN 1.047 nan 8.290 nan 0.000 0.536 579 V N -2.208 117.713 119.914 0.013 0.000 3.644 579 V HA 0.221 4.341 4.120 0.000 0.000 0.267 579 V C 2.373 178.461 176.094 -0.011 0.000 1.277 579 V CA 1.370 63.616 62.300 -0.091 0.000 1.096 579 V CB 0.326 31.822 31.823 -0.544 0.000 0.828 579 V HN 0.241 nan 8.190 nan 0.000 0.446 580 S N -0.224 115.533 115.700 0.095 0.000 2.382 580 S HA -0.129 4.341 4.470 0.000 0.000 0.228 580 S C 0.680 175.450 174.600 0.283 0.000 1.027 580 S CA 0.662 58.982 58.200 0.200 0.000 0.991 580 S CB -0.250 63.060 63.200 0.184 0.000 0.823 580 S HN 0.813 nan 8.310 nan 0.000 0.469 581 W N 2.809 124.132 121.300 0.039 0.000 2.433 581 W HA 0.431 5.091 4.660 0.000 0.000 0.315 581 W C -0.620 175.671 176.519 -0.380 0.000 1.087 581 W CA -0.959 56.234 57.345 -0.253 0.000 1.205 581 W CB 0.787 29.856 29.460 -0.652 0.000 1.288 581 W HN 0.136 nan 8.180 nan 0.000 0.504 582 N N 5.416 123.676 118.700 -0.732 0.000 2.439 582 N HA 0.042 4.782 4.740 0.000 0.000 0.243 582 N C 0.597 175.853 175.510 -0.423 0.000 1.088 582 N CA -0.030 52.777 53.050 -0.405 0.000 0.940 582 N CB -0.120 38.211 38.487 -0.261 0.000 1.180 582 N HN 0.313 nan 8.380 nan 0.000 0.505 583 F N 1.726 121.717 119.950 0.069 0.000 2.171 583 F HA -0.185 4.342 4.527 0.000 0.000 0.300 583 F C 2.287 178.143 175.800 0.094 0.000 1.090 583 F CA 0.926 59.038 58.000 0.188 0.000 1.293 583 F CB 0.047 39.148 39.000 0.168 0.000 1.013 583 F HN 0.335 nan 8.300 nan 0.000 0.486 584 K N -0.245 120.277 120.400 0.202 0.000 2.062 584 K HA 0.136 4.456 4.320 0.000 0.000 0.205 584 K C 2.189 178.829 176.600 0.066 0.000 1.051 584 K CA 0.849 57.211 56.287 0.125 0.000 0.941 584 K CB -1.061 31.497 32.500 0.095 0.000 0.719 584 K HN 0.331 nan 8.250 nan 0.000 0.440 585 A N 0.132 122.955 122.820 0.004 0.000 2.208 585 A HA 0.128 4.448 4.320 0.000 0.000 0.209 585 A C 0.583 178.121 177.584 -0.076 0.000 1.161 585 A CA 0.345 52.358 52.037 -0.039 0.000 0.782 585 A CB -0.365 18.598 19.000 -0.061 0.000 0.816 585 A HN 0.517 nan 8.150 nan 0.000 0.477 586 R N -0.967 119.488 120.500 -0.074 0.000 3.332 586 R HA -0.180 4.161 4.340 0.000 0.000 0.263 586 R C -0.454 175.707 176.300 -0.232 0.000 1.053 586 R CA 1.367 57.478 56.100 0.019 0.000 0.705 586 R CB -2.306 28.067 30.300 0.121 0.000 1.166 586 R HN 0.850 nan 8.270 nan 0.000 0.427 587 K N -2.084 117.780 120.400 -0.893 0.000 2.615 587 K HA 0.568 4.888 4.320 0.000 0.000 0.291 587 K C -3.313 172.422 176.600 -1.442 0.000 1.017 587 K CA -2.165 53.490 56.287 -1.053 0.000 0.882 587 K CB 2.467 34.725 32.500 -0.404 0.000 1.522 587 K HN -0.281 nan 8.250 nan 0.000 0.412 588 P HA 0.185 nan 4.420 nan 0.000 0.274 588 P C -0.392 176.844 177.300 -0.107 0.000 1.237 588 P CA -0.510 62.358 63.100 -0.386 0.000 0.793 588 P CB 0.683 32.364 31.700 -0.032 0.000 0.977 589 K N 0.651 121.039 120.400 -0.020 0.000 2.314 589 K HA 0.110 4.430 4.320 0.000 0.000 0.198 589 K C 1.128 177.657 176.600 -0.119 0.000 1.045 589 K CA 0.719 57.020 56.287 0.024 0.000 0.988 589 K CB -0.439 32.137 32.500 0.126 0.000 0.783 589 K HN 0.833 nan 8.250 nan 0.000 0.484 590 G N 2.395 111.170 108.800 -0.042 0.000 2.198 590 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 590 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 590 G C -0.069 174.788 174.900 -0.073 0.000 1.025 590 G CA -0.151 44.882 45.100 -0.112 0.000 0.769 590 G HN 0.366 nan 8.290 nan 0.000 0.507 591 F N 0.739 120.636 119.950 -0.088 0.000 2.602 591 F HA 0.361 4.888 4.527 0.000 0.000 0.385 591 F C 1.605 177.374 175.800 -0.053 0.000 1.063 591 F CA 1.922 59.889 58.000 -0.055 0.000 1.233 591 F CB 0.444 39.438 39.000 -0.009 0.000 1.067 591 F HN 0.951 nan 8.300 nan 0.000 0.564 592 G N 3.216 111.746 108.800 -0.449 0.000 2.259 592 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 592 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 592 G C 0.834 175.634 174.900 -0.167 0.000 1.001 592 G CA 0.006 44.971 45.100 -0.225 0.000 0.627 592 G HN 0.656 nan 8.290 nan 0.000 0.501 593 V N 1.287 121.105 119.914 -0.160 0.000 2.252 593 V HA -0.258 3.862 4.120 0.000 0.000 0.249 593 V C 2.873 178.822 176.094 -0.241 0.000 1.056 593 V CA 3.027 65.237 62.300 -0.150 0.000 1.022 593 V CB -0.572 31.162 31.823 -0.148 0.000 0.641 593 V HN 0.530 nan 8.190 nan 0.000 0.445 594 R N -0.851 119.466 120.500 -0.304 0.000 2.090 594 R HA -0.045 4.295 4.340 0.000 0.000 0.228 594 R C 2.201 178.363 176.300 -0.230 0.000 1.110 594 R CA 1.105 56.969 56.100 -0.393 0.000 0.973 594 R CB -0.475 29.702 30.300 -0.205 0.000 0.869 594 R HN 0.411 nan 8.270 nan 0.000 0.440 595 L N 1.279 122.378 121.223 -0.207 0.000 1.970 595 L HA -0.190 4.150 4.340 0.000 0.000 0.212 595 L C 1.941 178.790 176.870 -0.036 0.000 1.071 595 L CA 1.797 56.558 54.840 -0.132 0.000 0.751 595 L CB -0.453 41.491 42.059 -0.192 0.000 0.889 595 L HN 0.131 nan 8.230 nan 0.000 0.432 596 L N -1.208 119.994 121.223 -0.035 0.000 2.083 596 L HA -0.212 4.128 4.340 0.000 0.000 0.209 596 L C 2.354 179.292 176.870 0.114 0.000 1.083 596 L CA 1.752 56.638 54.840 0.076 0.000 0.752 596 L CB -0.991 41.112 42.059 0.073 0.000 0.899 596 L HN 0.348 nan 8.230 nan 0.000 0.433 597 T N -1.168 113.372 114.554 -0.024 0.000 2.777 597 T HA -0.139 4.211 4.350 0.000 0.000 0.266 597 T C 1.775 176.495 174.700 0.033 0.000 1.040 597 T CA 0.950 63.021 62.100 -0.049 0.000 1.141 597 T CB -0.105 68.579 68.868 -0.306 0.000 0.868 597 T HN 0.275 nan 8.240 nan 0.000 0.444 598 E N 0.613 120.845 120.200 0.052 0.000 2.160 598 E HA -0.099 4.251 4.350 0.000 0.000 0.195 598 E C 1.864 178.521 176.600 0.094 0.000 0.991 598 E CA 0.801 57.270 56.400 0.115 0.000 0.810 598 E CB -0.355 29.415 29.700 0.117 0.000 0.742 598 E HN 0.543 nan 8.360 nan 0.000 0.466 599 F N 1.345 121.277 119.950 -0.030 0.000 2.084 599 F HA -0.186 4.341 4.527 0.000 0.000 0.296 599 F C 2.242 178.029 175.800 -0.022 0.000 1.111 599 F CA 1.018 58.990 58.000 -0.047 0.000 1.224 599 F CB -0.450 38.506 39.000 -0.073 0.000 0.991 599 F HN -0.229 nan 8.300 nan 0.000 0.471 600 V N 0.345 120.142 119.914 -0.195 0.000 2.332 600 V HA -0.285 3.835 4.120 0.000 0.000 0.248 600 V C 2.389 178.381 176.094 -0.169 0.000 1.055 600 V CA 1.677 63.836 62.300 -0.236 0.000 1.038 600 V CB -0.714 31.081 31.823 -0.046 0.000 0.651 600 V HN 0.318 nan 8.190 nan 0.000 0.450 601 L N 0.085 121.263 121.223 -0.075 0.000 2.179 601 L HA 0.116 4.456 4.340 0.000 0.000 0.208 601 L C 1.186 178.027 176.870 -0.049 0.000 1.096 601 L CA 1.683 56.503 54.840 -0.034 0.000 0.779 601 L CB -1.390 40.692 42.059 0.039 0.000 0.922 601 L HN 0.607 nan 8.230 nan 0.000 0.443 602 N N 0.000 118.659 118.700 -0.068 0.000 1.763 602 N HA 0.000 4.740 4.740 0.000 0.000 0.220 602 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 602 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 602 N HN 0.000 nan 8.380 nan 0.000 0.667