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_B DATA FIRST_RESID 86 DATA SEQUENCE SEVPQVVSLD PTSIPIEYNT PIHDIKVQVY DIKGGCNVEE GLTIFLVNNP DATA SEQUENCE GKENGPVKIS SKVNDKQVSE FLKDENMEKF NVKLGTSKHF YMFNDNKNSV DATA SEQUENCE AVGYVGCGSV ADLSEADMKR VVLSLVTMLH DNKLSKLTVV FEINVDKNLF DATA SEQUENCE RFFLETLFYE YMTDERFKSX XXXXXXXYIK HLGVYINNAD TYKEEVEKAR DATA SEQUENCE VYYFGTYYAS QLIAAPSNYC NPVSLSNAAV ELAQKLNLEY KILGVKELEE DATA SEQUENCE LKMGAYLSVG KGSMYPNKFI HLTYKSKGDV KKKIALVGKG ITFDSGGYNL DATA SEQUENCE KAAPGSMIDL MKFDMSGCAA VLGCAYCVGT LKPENVEIHF LSAVCENMVS DATA SEQUENCE KNSYRPGDII TASNGKTIEV GNTDAEGRLT LADALVYAEK LGVDYIVDIA DATA SEQUENCE TLTGAMLYSL GTSYAGVFGN NEELINKILQ SSKTSNEPVW WLPIINEYRA DATA SEQUENCE TLNSKYADIN QISSSVKASS IVASLFLKEF VQNTAWAHID IAGVSWNFKA DATA SEQUENCE RKPKGFGVRL LTEFVLND VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 86 S HA 0.000 nan 4.470 nan 0.000 0.327 86 S C 0.000 174.634 174.600 0.057 0.000 1.055 86 S CA 0.000 58.239 58.200 0.065 0.000 1.107 86 S CB 0.000 63.240 63.200 0.066 0.000 0.593 87 E N 1.872 122.104 120.200 0.054 0.000 2.376 87 E HA 0.507 4.857 4.350 -0.000 0.000 0.266 87 E C -0.203 176.436 176.600 0.066 0.000 1.009 87 E CA 0.205 56.636 56.400 0.051 0.000 0.902 87 E CB 0.503 30.228 29.700 0.042 0.000 0.972 87 E HN 0.484 nan 8.360 nan 0.000 0.439 88 V N 6.179 126.133 119.914 0.067 0.000 2.439 88 V HA 0.236 4.356 4.120 -0.000 0.000 0.271 88 V C -1.769 174.389 176.094 0.107 0.000 1.040 88 V CA -1.175 61.185 62.300 0.099 0.000 1.002 88 V CB 0.699 32.564 31.823 0.070 0.000 1.000 88 V HN 0.804 nan 8.190 nan 0.000 0.477 89 P HA 0.228 nan 4.420 nan 0.000 0.269 89 P C -0.754 176.588 177.300 0.069 0.000 1.209 89 P CA -0.167 62.969 63.100 0.061 0.000 0.776 89 P CB 0.630 32.322 31.700 -0.013 0.000 0.876 90 Q N 0.517 120.325 119.800 0.013 0.000 2.394 90 Q HA 0.317 4.657 4.340 -0.000 0.000 0.273 90 Q C 0.621 176.602 176.000 -0.033 0.000 1.089 90 Q CA -0.970 54.835 55.803 0.003 0.000 0.812 90 Q CB 2.361 31.099 28.738 -0.001 0.000 1.353 90 Q HN 0.056 nan 8.270 nan 0.000 0.438 91 V N 0.518 120.407 119.914 -0.041 0.000 2.535 91 V HA 0.002 4.121 4.120 -0.000 0.000 0.246 91 V C 0.678 176.752 176.094 -0.034 0.000 1.045 91 V CA 0.744 63.015 62.300 -0.048 0.000 1.058 91 V CB 0.389 32.179 31.823 -0.055 0.000 0.689 91 V HN 0.636 nan 8.190 nan 0.000 0.461 92 V N -2.690 117.206 119.914 -0.031 0.000 3.102 92 V HA 0.586 4.706 4.120 -0.000 0.000 0.312 92 V C 0.978 177.058 176.094 -0.023 0.000 1.135 92 V CA 0.100 62.385 62.300 -0.025 0.000 1.022 92 V CB 1.482 33.289 31.823 -0.026 0.000 1.056 92 V HN 0.184 nan 8.190 nan 0.000 0.436 93 S N 0.992 116.681 115.700 -0.018 0.000 2.481 93 S HA 0.034 4.504 4.470 -0.000 0.000 0.231 93 S C 1.363 175.951 174.600 -0.019 0.000 0.996 93 S CA 1.088 59.279 58.200 -0.015 0.000 0.942 93 S CB -0.722 62.473 63.200 -0.009 0.000 0.768 93 S HN 0.738 nan 8.310 nan 0.000 0.520 94 L N 1.029 122.238 121.223 -0.024 0.000 2.552 94 L HA 0.160 4.500 4.340 -0.000 0.000 0.227 94 L C 0.053 176.887 176.870 -0.060 0.000 1.146 94 L CA 0.093 54.915 54.840 -0.030 0.000 0.858 94 L CB -0.655 41.391 42.059 -0.021 0.000 0.969 94 L HN 0.181 nan 8.230 nan 0.000 0.451 95 D N 2.036 122.398 120.400 -0.065 0.000 2.424 95 D HA 0.134 4.774 4.640 -0.000 0.000 0.244 95 D C -2.028 174.190 176.300 -0.137 0.000 1.134 95 D CA -1.043 52.895 54.000 -0.103 0.000 0.881 95 D CB 0.786 41.551 40.800 -0.058 0.000 1.191 95 D HN -0.013 nan 8.370 nan 0.000 0.445 96 P HA 0.089 nan 4.420 nan 0.000 0.274 96 P C 0.408 177.625 177.300 -0.137 0.000 1.231 96 P CA -0.202 62.729 63.100 -0.281 0.000 0.790 96 P CB 0.564 31.817 31.700 -0.744 0.000 0.951 97 T N -3.097 111.427 114.554 -0.051 0.000 3.091 97 T HA 0.328 4.678 4.350 -0.000 0.000 0.277 97 T C 0.369 175.082 174.700 0.021 0.000 0.996 97 T CA -0.204 61.893 62.100 -0.005 0.000 0.897 97 T CB -0.440 68.435 68.868 0.011 0.000 1.109 97 T HN 0.564 nan 8.240 nan 0.000 0.534 98 S N 0.331 116.059 115.700 0.047 0.000 2.615 98 S HA 0.705 5.175 4.470 -0.000 0.000 0.269 98 S C -1.232 173.463 174.600 0.158 0.000 1.161 98 S CA -1.188 57.060 58.200 0.079 0.000 0.817 98 S CB 0.779 64.023 63.200 0.074 0.000 1.131 98 S HN 0.260 nan 8.310 nan 0.000 0.467 99 I N 2.543 123.192 120.570 0.131 0.000 2.371 99 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 99 I C -2.121 174.039 176.117 0.071 0.000 1.028 99 I CA -2.078 59.314 61.300 0.153 0.000 1.345 99 I CB 1.164 39.201 38.000 0.062 0.000 1.407 99 I HN 0.488 nan 8.210 nan 0.000 0.501 100 P HA 0.338 nan 4.420 nan 0.000 0.281 100 P C -0.771 176.431 177.300 -0.164 0.000 1.252 100 P CA 0.041 63.080 63.100 -0.101 0.000 0.778 100 P CB 0.901 32.456 31.700 -0.241 0.000 0.895 101 I N 1.926 122.413 120.570 -0.138 0.000 2.439 101 I HA 0.242 4.412 4.170 -0.000 0.000 0.285 101 I C 0.444 176.412 176.117 -0.248 0.000 1.021 101 I CA -0.736 60.411 61.300 -0.255 0.000 1.091 101 I CB 2.213 40.008 38.000 -0.341 0.000 1.242 101 I HN 0.310 nan 8.210 nan 0.000 0.439 102 E N 5.258 125.357 120.200 -0.170 0.000 2.130 102 E HA 0.214 4.564 4.350 -0.000 0.000 0.284 102 E C -0.573 176.033 176.600 0.011 0.000 1.018 102 E CA -0.105 56.277 56.400 -0.031 0.000 0.817 102 E CB 0.790 30.523 29.700 0.055 0.000 1.078 102 E HN 0.494 nan 8.360 nan 0.000 0.396 103 Y N 2.680 123.024 120.300 0.073 0.000 2.301 103 Y HA 0.021 4.571 4.550 -0.000 0.000 0.295 103 Y C 1.370 177.008 175.900 -0.435 0.000 1.126 103 Y CA 0.129 58.148 58.100 -0.134 0.000 1.154 103 Y CB 0.275 38.622 38.460 -0.189 0.000 1.075 103 Y HN 0.467 nan 8.280 nan 0.000 0.534 104 N N 1.745 120.370 118.700 -0.125 0.000 2.469 104 N HA 0.052 4.792 4.740 -0.000 0.000 0.239 104 N C -0.678 174.811 175.510 -0.036 0.000 1.053 104 N CA 0.099 53.013 53.050 -0.226 0.000 0.937 104 N CB 0.702 39.082 38.487 -0.179 0.000 1.163 104 N HN 0.234 nan 8.380 nan 0.000 0.509 105 T N 1.280 115.926 114.554 0.154 0.000 2.927 105 T HA 0.389 4.739 4.350 -0.000 0.000 0.281 105 T C -1.763 172.856 174.700 -0.135 0.000 0.998 105 T CA -1.632 60.490 62.100 0.037 0.000 1.019 105 T CB 1.592 70.520 68.868 0.101 0.000 1.061 105 T HN 0.193 nan 8.240 nan 0.000 0.518 106 P HA -0.073 nan 4.420 nan 0.000 0.217 106 P C 1.631 178.611 177.300 -0.534 0.000 1.148 106 P CA 0.570 63.329 63.100 -0.569 0.000 0.828 106 P CB -0.172 30.782 31.700 -1.244 0.000 0.783 107 I N -0.843 119.364 120.570 -0.606 0.000 2.208 107 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 107 I C 2.075 177.822 176.117 -0.616 0.000 1.097 107 I CA 1.653 62.538 61.300 -0.691 0.000 1.363 107 I CB -2.023 35.337 38.000 -1.067 0.000 1.051 107 I HN 0.144 nan 8.210 nan 0.000 0.413 108 H N 0.432 119.301 119.070 -0.335 0.000 2.491 108 H HA -0.096 4.460 4.556 -0.000 0.000 0.290 108 H C 1.567 176.765 175.328 -0.218 0.000 1.050 108 H CA 1.200 57.101 56.048 -0.245 0.000 1.309 108 H CB -0.045 29.613 29.762 -0.174 0.000 1.392 108 H HN 0.304 nan 8.280 nan 0.000 0.554 109 D N 0.267 120.593 120.400 -0.124 0.000 2.347 109 D HA -0.006 4.634 4.640 -0.000 0.000 0.215 109 D C 0.357 176.565 176.300 -0.154 0.000 0.976 109 D CA 0.355 54.280 54.000 -0.125 0.000 0.884 109 D CB 0.081 40.802 40.800 -0.130 0.000 0.915 109 D HN 0.366 nan 8.370 nan 0.000 0.526 110 I N 1.658 122.114 120.570 -0.190 0.000 2.533 110 I HA -0.030 4.140 4.170 -0.000 0.000 0.284 110 I C 0.706 176.752 176.117 -0.120 0.000 1.109 110 I CA 0.138 61.345 61.300 -0.155 0.000 1.412 110 I CB 0.476 38.403 38.000 -0.122 0.000 1.396 110 I HN -0.426 nan 8.210 nan 0.000 0.543 111 K N 5.941 126.268 120.400 -0.122 0.000 2.285 111 K HA 0.396 4.716 4.320 -0.000 0.000 0.286 111 K C -0.896 175.732 176.600 0.046 0.000 1.072 111 K CA -0.431 55.839 56.287 -0.028 0.000 0.913 111 K CB 1.287 33.792 32.500 0.009 0.000 1.067 111 K HN 0.345 nan 8.250 nan 0.000 0.479 112 V N 4.450 124.388 119.914 0.041 0.000 2.370 112 V HA 0.169 4.289 4.120 -0.000 0.000 0.283 112 V C -0.163 175.920 176.094 -0.018 0.000 1.023 112 V CA -0.751 61.581 62.300 0.052 0.000 0.857 112 V CB 1.281 33.168 31.823 0.107 0.000 0.985 112 V HN 0.659 nan 8.190 nan 0.000 0.443 113 Q N 3.492 123.226 119.800 -0.109 0.000 2.340 113 Q HA 0.578 4.918 4.340 -0.000 0.000 0.268 113 Q C -1.194 174.433 176.000 -0.620 0.000 1.031 113 Q CA -0.562 55.014 55.803 -0.378 0.000 0.804 113 Q CB 2.903 31.371 28.738 -0.450 0.000 1.286 113 Q HN 0.551 nan 8.270 nan 0.000 0.448 114 V N 3.792 123.356 119.914 -0.582 0.000 2.384 114 V HA 0.448 4.568 4.120 -0.000 0.000 0.287 114 V C -0.921 174.815 176.094 -0.598 0.000 1.020 114 V CA -0.634 61.380 62.300 -0.478 0.000 0.850 114 V CB 0.556 32.268 31.823 -0.185 0.000 0.987 114 V HN 0.609 nan 8.190 nan 0.000 0.436 115 Y N 1.377 121.528 120.300 -0.249 0.000 2.468 115 Y HA 0.414 4.964 4.550 -0.000 0.000 0.342 115 Y C 0.429 176.252 175.900 -0.127 0.000 1.021 115 Y CA -0.960 56.982 58.100 -0.263 0.000 1.079 115 Y CB 1.493 39.591 38.460 -0.604 0.000 1.226 115 Y HN 0.521 nan 8.280 nan 0.000 0.460 116 D N 2.419 122.905 120.400 0.144 0.000 2.351 116 D HA 0.023 4.663 4.640 -0.000 0.000 0.251 116 D C 0.799 177.237 176.300 0.230 0.000 1.137 116 D CA 0.376 54.457 54.000 0.135 0.000 0.879 116 D CB 1.211 42.066 40.800 0.093 0.000 1.181 116 D HN 0.739 nan 8.370 nan 0.000 0.448 117 I N 3.332 124.038 120.570 0.226 0.000 2.454 117 I HA -0.168 4.002 4.170 -0.000 0.000 0.254 117 I C 0.653 176.867 176.117 0.162 0.000 1.156 117 I CA 0.803 62.256 61.300 0.256 0.000 1.433 117 I CB 0.139 38.257 38.000 0.197 0.000 1.082 117 I HN 0.205 nan 8.210 nan 0.000 0.432 118 K N 1.011 121.482 120.400 0.119 0.000 2.412 118 K HA 0.277 4.597 4.320 -0.000 0.000 0.284 118 K C 0.682 177.340 176.600 0.097 0.000 1.046 118 K CA 0.666 57.003 56.287 0.085 0.000 0.999 118 K CB 0.547 33.085 32.500 0.063 0.000 0.941 118 K HN 0.429 nan 8.250 nan 0.000 0.474 119 G N 1.653 110.501 108.800 0.081 0.000 2.617 119 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.197 119 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.197 119 G C 0.398 175.343 174.900 0.075 0.000 1.017 119 G CA -0.142 45.008 45.100 0.083 0.000 0.713 119 G HN 1.166 nan 8.290 nan 0.000 0.481 120 G N -1.421 107.425 108.800 0.077 0.000 2.746 120 G HA2 0.207 4.167 3.960 -0.000 0.000 0.685 120 G HA3 0.207 4.167 3.960 -0.000 0.000 0.685 120 G C -0.135 174.717 174.900 -0.080 0.000 1.350 120 G CA 0.060 45.164 45.100 0.008 0.000 0.837 120 G HN 1.534 nan 8.290 nan 0.000 0.564 121 C N 1.747 120.905 119.300 -0.237 0.000 2.273 121 C HA 0.576 5.036 4.460 -0.000 0.000 0.328 121 C C 0.433 175.284 174.990 -0.232 0.000 1.275 121 C CA -1.239 57.437 59.018 -0.570 0.000 1.704 121 C CB 0.226 27.594 27.740 -0.620 0.000 2.326 121 C HN 0.666 nan 8.230 nan 0.000 0.517 122 N N 1.778 120.409 118.700 -0.116 0.000 2.529 122 N HA 0.344 5.084 4.740 -0.000 0.000 0.278 122 N C 0.610 176.099 175.510 -0.035 0.000 1.146 122 N CA -0.210 52.819 53.050 -0.036 0.000 0.980 122 N CB 1.409 39.892 38.487 -0.007 0.000 1.124 122 N HN 0.409 nan 8.380 nan 0.000 0.458 123 V N 1.785 121.685 119.914 -0.023 0.000 3.114 123 V HA 0.107 4.227 4.120 -0.000 0.000 0.202 123 V C 1.758 177.848 176.094 -0.007 0.000 1.211 123 V CA 1.690 63.981 62.300 -0.015 0.000 1.339 123 V CB -1.226 30.590 31.823 -0.011 0.000 1.128 123 V HN 0.890 nan 8.190 nan 0.000 0.502 124 E N -0.094 120.099 120.200 -0.011 0.000 3.296 124 E HA -0.365 3.985 4.350 -0.000 0.000 0.422 124 E C 0.608 177.204 176.600 -0.007 0.000 1.557 124 E CA 1.766 58.161 56.400 -0.008 0.000 1.302 124 E CB -1.950 27.747 29.700 -0.006 0.000 1.497 124 E HN 0.654 nan 8.360 nan 0.000 0.467 125 E N 2.097 122.296 120.200 -0.002 0.000 2.485 125 E HA 0.305 4.655 4.350 -0.000 0.000 0.266 125 E C 1.505 178.113 176.600 0.013 0.000 1.090 125 E CA 1.212 57.615 56.400 0.005 0.000 0.987 125 E CB 0.066 29.765 29.700 -0.002 0.000 0.974 125 E HN 1.744 nan 8.360 nan 0.000 0.455 126 G N 1.222 110.035 108.800 0.021 0.000 2.672 126 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.324 126 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.324 126 G C -0.439 174.471 174.900 0.016 0.000 1.286 126 G CA 0.656 45.773 45.100 0.027 0.000 1.004 126 G HN 0.480 nan 8.290 nan 0.000 0.548 127 L N 0.357 121.590 121.223 0.016 0.000 2.385 127 L HA 0.748 5.087 4.340 -0.000 0.000 0.273 127 L C -0.093 176.771 176.870 -0.010 0.000 0.990 127 L CA -0.104 54.740 54.840 0.007 0.000 0.821 127 L CB 2.269 44.332 42.059 0.007 0.000 1.279 127 L HN 0.697 nan 8.230 nan 0.000 0.412 128 T N 6.319 120.858 114.554 -0.025 0.000 2.772 128 T HA 0.596 4.946 4.350 -0.000 0.000 0.288 128 T C -0.483 174.143 174.700 -0.123 0.000 0.994 128 T CA -0.252 61.794 62.100 -0.089 0.000 0.951 128 T CB 0.740 69.542 68.868 -0.109 0.000 0.933 128 T HN 0.279 nan 8.240 nan 0.000 0.447 129 I N 3.800 124.260 120.570 -0.184 0.000 2.362 129 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 129 I C -0.465 175.509 176.117 -0.239 0.000 0.994 129 I CA -1.431 59.782 61.300 -0.145 0.000 1.158 129 I CB 0.847 38.770 38.000 -0.128 0.000 1.315 129 I HN 0.577 nan 8.210 nan 0.000 0.451 130 F N 6.033 125.989 119.950 0.010 0.000 2.424 130 F HA 0.308 4.835 4.527 -0.000 0.000 0.356 130 F C 0.631 176.429 175.800 -0.004 0.000 1.110 130 F CA -0.390 57.617 58.000 0.012 0.000 1.161 130 F CB 0.665 39.702 39.000 0.061 0.000 1.115 130 F HN 0.169 nan 8.300 nan 0.000 0.507 131 L N 5.945 127.192 121.223 0.039 0.000 2.334 131 L HA 0.321 4.661 4.340 -0.000 0.000 0.286 131 L C -0.365 176.535 176.870 0.051 0.000 1.108 131 L CA -0.750 54.067 54.840 -0.038 0.000 0.875 131 L CB -0.175 41.688 42.059 -0.326 0.000 1.246 131 L HN 0.397 nan 8.230 nan 0.000 0.439 132 V N 0.511 120.490 119.914 0.108 0.000 2.398 132 V HA 0.589 4.709 4.120 -0.000 0.000 0.286 132 V C -0.179 175.946 176.094 0.051 0.000 1.026 132 V CA -0.703 61.634 62.300 0.063 0.000 0.868 132 V CB 1.498 33.319 31.823 -0.003 0.000 0.982 132 V HN 0.740 nan 8.190 nan 0.000 0.443 133 N N 3.120 121.843 118.700 0.039 0.000 2.671 133 N HA 0.493 5.233 4.740 -0.000 0.000 0.303 133 N C -0.624 174.898 175.510 0.019 0.000 1.277 133 N CA -0.836 52.236 53.050 0.038 0.000 0.933 133 N CB 1.258 39.773 38.487 0.047 0.000 1.190 133 N HN 0.722 nan 8.380 nan 0.000 0.600 134 N N -0.478 118.235 118.700 0.022 0.000 2.751 134 N HA 0.270 5.010 4.740 -0.000 0.000 0.234 134 N C -3.097 172.424 175.510 0.019 0.000 1.403 134 N CA -0.986 52.071 53.050 0.012 0.000 0.747 134 N CB 0.837 39.325 38.487 0.002 0.000 1.326 134 N HN 0.427 nan 8.380 nan 0.000 0.532 135 P HA 0.221 nan 4.420 nan 0.000 0.268 135 P C 1.009 178.321 177.300 0.020 0.000 1.204 135 P CA 1.014 64.129 63.100 0.025 0.000 0.768 135 P CB 0.851 32.569 31.700 0.028 0.000 0.842 136 G N 1.138 109.951 108.800 0.022 0.000 3.757 136 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.215 136 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.215 136 G C 0.510 175.419 174.900 0.016 0.000 1.411 136 G CA 0.356 45.467 45.100 0.018 0.000 0.896 136 G HN 0.870 nan 8.290 nan 0.000 0.581 137 K N 1.625 122.033 120.400 0.014 0.000 2.395 137 K HA 0.663 4.983 4.320 -0.000 0.000 0.283 137 K C 1.460 178.070 176.600 0.017 0.000 1.068 137 K CA 1.776 58.070 56.287 0.012 0.000 1.039 137 K CB -1.038 31.465 32.500 0.006 0.000 0.924 137 K HN 2.020 nan 8.250 nan 0.000 0.468 138 E N 2.463 122.672 120.200 0.016 0.000 2.242 138 E HA -0.276 4.074 4.350 -0.000 0.000 0.247 138 E C 0.761 177.376 176.600 0.026 0.000 1.056 138 E CA 2.239 58.651 56.400 0.020 0.000 0.999 138 E CB -0.612 29.099 29.700 0.017 0.000 0.891 138 E HN 0.844 nan 8.360 nan 0.000 0.512 139 N N 0.544 119.260 118.700 0.027 0.000 2.813 139 N HA 0.415 5.155 4.740 -0.000 0.000 0.282 139 N C 0.004 175.532 175.510 0.031 0.000 1.748 139 N CA 0.189 53.260 53.050 0.036 0.000 0.860 139 N CB 1.114 39.626 38.487 0.042 0.000 1.204 139 N HN 0.598 nan 8.380 nan 0.000 0.490 140 G N 1.884 110.697 108.800 0.023 0.000 2.690 140 G HA2 0.087 4.047 3.960 -0.000 0.000 0.239 140 G HA3 0.087 4.047 3.960 -0.000 0.000 0.239 140 G C -2.209 172.694 174.900 0.005 0.000 1.233 140 G CA -0.407 44.699 45.100 0.009 0.000 0.847 140 G HN 0.145 nan 8.290 nan 0.000 0.588 141 P HA 0.219 nan 4.420 nan 0.000 0.274 141 P C 0.168 177.437 177.300 -0.052 0.000 1.256 141 P CA -0.288 62.797 63.100 -0.025 0.000 0.795 141 P CB 1.044 32.720 31.700 -0.040 0.000 1.038 142 V N -3.212 116.650 119.914 -0.086 0.000 2.432 142 V HA 0.722 4.842 4.120 -0.000 0.000 0.275 142 V C -0.192 175.822 176.094 -0.132 0.000 1.043 142 V CA -0.595 61.602 62.300 -0.173 0.000 0.925 142 V CB -0.270 31.300 31.823 -0.422 0.000 0.985 142 V HN 0.707 nan 8.190 nan 0.000 0.466 143 K N 5.440 125.767 120.400 -0.122 0.000 2.413 143 K HA 0.762 5.082 4.320 -0.000 0.000 0.257 143 K C -0.891 175.631 176.600 -0.130 0.000 0.946 143 K CA -0.596 55.624 56.287 -0.111 0.000 0.823 143 K CB 1.514 33.969 32.500 -0.075 0.000 1.109 143 K HN 0.879 nan 8.250 nan 0.000 0.427 144 I N 3.113 123.576 120.570 -0.178 0.000 2.301 144 I HA 0.067 4.237 4.170 -0.000 0.000 0.292 144 I C 1.681 177.709 176.117 -0.149 0.000 1.046 144 I CA -0.183 60.973 61.300 -0.241 0.000 1.282 144 I CB 1.684 39.400 38.000 -0.473 0.000 1.409 144 I HN 0.860 nan 8.210 nan 0.000 0.484 145 S N 2.391 118.045 115.700 -0.075 0.000 2.446 145 S HA 0.040 4.510 4.470 -0.000 0.000 0.225 145 S C 1.057 175.654 174.600 -0.006 0.000 1.016 145 S CA -0.130 58.053 58.200 -0.029 0.000 0.943 145 S CB -0.020 63.182 63.200 0.003 0.000 0.786 145 S HN 0.523 nan 8.310 nan 0.000 0.508 146 S N 2.536 118.251 115.700 0.025 0.000 2.558 146 S HA 0.460 4.930 4.470 -0.000 0.000 0.288 146 S C 0.360 174.978 174.600 0.029 0.000 1.318 146 S CA 0.003 58.246 58.200 0.071 0.000 1.056 146 S CB 0.402 63.727 63.200 0.207 0.000 0.853 146 S HN 0.837 nan 8.310 nan 0.000 0.505 147 K N 2.122 122.538 120.400 0.027 0.000 2.412 147 K HA 0.416 4.736 4.320 -0.000 0.000 0.281 147 K C -0.525 176.078 176.600 0.006 0.000 1.027 147 K CA -0.309 55.984 56.287 0.010 0.000 0.989 147 K CB 0.172 32.680 32.500 0.013 0.000 0.935 147 K HN 0.507 nan 8.250 nan 0.000 0.475 148 V N 3.656 123.572 119.914 0.003 0.000 2.378 148 V HA 0.168 4.288 4.120 -0.000 0.000 0.288 148 V C -0.126 175.966 176.094 -0.005 0.000 1.016 148 V CA -1.083 61.221 62.300 0.007 0.000 0.840 148 V CB 1.501 33.351 31.823 0.045 0.000 0.994 148 V HN 0.921 nan 8.190 nan 0.000 0.431 149 N N 3.530 122.219 118.700 -0.018 0.000 2.715 149 N HA 0.063 4.803 4.740 -0.000 0.000 0.254 149 N C -0.370 175.137 175.510 -0.006 0.000 1.306 149 N CA 0.334 53.377 53.050 -0.011 0.000 0.956 149 N CB -0.056 38.423 38.487 -0.013 0.000 1.296 149 N HN 0.813 nan 8.380 nan 0.000 0.512 150 D N -1.591 118.809 120.400 -0.000 0.000 2.936 150 D HA 0.356 4.996 4.640 -0.000 0.000 0.238 150 D C 0.853 177.158 176.300 0.009 0.000 1.248 150 D CA -0.473 53.529 54.000 0.004 0.000 0.903 150 D CB 1.044 41.846 40.800 0.004 0.000 1.544 150 D HN -0.028 nan 8.370 nan 0.000 0.543 151 K N 1.856 122.262 120.400 0.009 0.000 2.025 151 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 151 K C 1.703 178.315 176.600 0.020 0.000 1.049 151 K CA 1.394 57.688 56.287 0.011 0.000 0.933 151 K CB -0.719 31.786 32.500 0.008 0.000 0.714 151 K HN 0.543 nan 8.250 nan 0.000 0.438 152 Q N -0.204 119.611 119.800 0.026 0.000 1.993 152 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 152 Q C 2.550 178.584 176.000 0.056 0.000 0.984 152 Q CA 2.012 57.841 55.803 0.042 0.000 0.837 152 Q CB -0.883 27.881 28.738 0.043 0.000 0.902 152 Q HN 0.546 nan 8.270 nan 0.000 0.423 153 V N -0.029 119.904 119.914 0.032 0.000 2.515 153 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 153 V C 2.407 178.539 176.094 0.063 0.000 1.058 153 V CA 2.497 64.816 62.300 0.032 0.000 1.064 153 V CB -0.657 31.169 31.823 0.005 0.000 0.675 153 V HN 0.177 nan 8.190 nan 0.000 0.461 154 S N -0.076 115.646 115.700 0.035 0.000 2.368 154 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 154 S C 2.385 176.993 174.600 0.013 0.000 1.030 154 S CA 1.797 60.005 58.200 0.012 0.000 0.999 154 S CB -0.326 62.873 63.200 -0.001 0.000 0.844 154 S HN 0.968 nan 8.310 nan 0.000 0.459 155 E N 0.622 120.839 120.200 0.029 0.000 2.110 155 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 155 E C 1.648 178.259 176.600 0.018 0.000 0.988 155 E CA 1.375 57.784 56.400 0.015 0.000 0.804 155 E CB -1.068 28.646 29.700 0.023 0.000 0.745 155 E HN 0.674 nan 8.360 nan 0.000 0.458 156 F N 0.314 120.213 119.950 -0.086 0.000 2.186 156 F HA 0.088 4.615 4.527 -0.000 0.000 0.299 156 F C 1.879 177.565 175.800 -0.190 0.000 1.090 156 F CA 1.108 59.031 58.000 -0.129 0.000 1.307 156 F CB 0.207 39.129 39.000 -0.131 0.000 1.019 156 F HN 0.115 nan 8.300 nan 0.000 0.489 157 L N 0.879 122.157 121.223 0.093 0.000 2.645 157 L HA 0.119 4.459 4.340 -0.000 0.000 0.234 157 L C 0.961 177.755 176.870 -0.126 0.000 1.165 157 L CA -0.177 54.636 54.840 -0.045 0.000 0.944 157 L CB -1.574 40.426 42.059 -0.099 0.000 1.149 157 L HN -0.016 nan 8.230 nan 0.000 0.446 158 K N 0.237 120.559 120.400 -0.129 0.000 2.448 158 K HA -0.027 4.293 4.320 -0.000 0.000 0.278 158 K C 0.842 177.361 176.600 -0.135 0.000 1.009 158 K CA 0.053 56.267 56.287 -0.121 0.000 0.995 158 K CB 0.054 32.487 32.500 -0.111 0.000 0.917 158 K HN 0.030 nan 8.250 nan 0.000 0.481 159 D N 1.938 122.272 120.400 -0.111 0.000 2.170 159 D HA -0.236 4.404 4.640 -0.000 0.000 0.193 159 D C 2.399 178.632 176.300 -0.112 0.000 1.004 159 D CA 2.397 56.335 54.000 -0.103 0.000 0.860 159 D CB -0.355 40.396 40.800 -0.082 0.000 0.931 159 D HN 0.893 nan 8.370 nan 0.000 0.448 160 E N 1.724 121.856 120.200 -0.113 0.000 2.035 160 E HA -0.276 4.074 4.350 -0.000 0.000 0.204 160 E C 1.742 178.248 176.600 -0.158 0.000 1.025 160 E CA 1.839 58.166 56.400 -0.121 0.000 0.835 160 E CB -1.133 28.500 29.700 -0.111 0.000 0.764 160 E HN 0.427 nan 8.360 nan 0.000 0.457 161 N N -0.342 118.236 118.700 -0.204 0.000 2.309 161 N HA -0.063 4.677 4.740 -0.000 0.000 0.182 161 N C 1.700 177.082 175.510 -0.214 0.000 1.018 161 N CA 1.511 54.397 53.050 -0.273 0.000 0.876 161 N CB -0.028 38.180 38.487 -0.465 0.000 0.972 161 N HN 0.304 nan 8.380 nan 0.000 0.434 162 M N 0.980 120.494 119.600 -0.144 0.000 2.514 162 M HA 0.039 4.519 4.480 -0.000 0.000 0.258 162 M C 2.247 178.520 176.300 -0.045 0.000 1.119 162 M CA 0.400 55.693 55.300 -0.012 0.000 1.111 162 M CB -0.990 31.577 32.600 -0.054 0.000 1.390 162 M HN 0.269 nan 8.290 nan 0.000 0.475 163 E N 1.975 122.101 120.200 -0.124 0.000 2.153 163 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 163 E C 1.782 178.282 176.600 -0.167 0.000 0.988 163 E CA 1.779 58.107 56.400 -0.120 0.000 0.811 163 E CB -0.984 28.649 29.700 -0.111 0.000 0.746 163 E HN 0.779 nan 8.360 nan 0.000 0.466 164 K N -1.077 119.131 120.400 -0.320 0.000 2.360 164 K HA 0.057 4.377 4.320 -0.000 0.000 0.201 164 K C 0.077 176.391 176.600 -0.477 0.000 1.046 164 K CA 0.632 56.646 56.287 -0.456 0.000 0.945 164 K CB -0.319 31.807 32.500 -0.623 0.000 0.750 164 K HN 0.391 nan 8.250 nan 0.000 0.464 165 F N 1.777 121.755 119.950 0.046 0.000 2.440 165 F HA 0.300 4.827 4.527 -0.000 0.000 0.328 165 F C 0.309 176.128 175.800 0.031 0.000 1.070 165 F CA -1.291 56.773 58.000 0.106 0.000 1.011 165 F CB 1.088 40.230 39.000 0.237 0.000 1.226 165 F HN 0.093 nan 8.300 nan 0.000 0.491 166 N N -1.553 117.324 118.700 0.295 0.000 2.701 166 N HA 0.503 5.243 4.740 -0.000 0.000 0.290 166 N C -0.595 175.028 175.510 0.189 0.000 1.338 166 N CA -0.831 52.312 53.050 0.155 0.000 0.799 166 N CB 1.612 40.168 38.487 0.115 0.000 1.491 166 N HN 0.398 nan 8.380 nan 0.000 0.540 167 V N -5.317 114.668 119.914 0.118 0.000 3.376 167 V HA 0.489 4.609 4.120 -0.000 0.000 0.313 167 V C 0.716 176.884 176.094 0.123 0.000 1.393 167 V CA -0.093 62.284 62.300 0.129 0.000 1.125 167 V CB -1.366 30.494 31.823 0.061 0.000 1.037 167 V HN 0.865 nan 8.190 nan 0.000 0.440 168 K N 1.132 121.602 120.400 0.116 0.000 2.477 168 K HA 0.189 4.509 4.320 -0.000 0.000 0.275 168 K C -0.011 176.637 176.600 0.079 0.000 1.054 168 K CA 0.535 56.873 56.287 0.086 0.000 1.135 168 K CB -0.641 31.906 32.500 0.079 0.000 0.854 168 K HN 0.760 nan 8.250 nan 0.000 0.484 169 L N 3.116 124.378 121.223 0.065 0.000 2.700 169 L HA 0.313 4.653 4.340 -0.000 0.000 0.276 169 L C 1.543 178.440 176.870 0.044 0.000 1.200 169 L CA 2.271 57.146 54.840 0.059 0.000 0.951 169 L CB -0.287 41.806 42.059 0.056 0.000 1.226 169 L HN 1.261 nan 8.230 nan 0.000 0.489 170 G N 1.854 110.673 108.800 0.032 0.000 2.284 170 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.216 170 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.216 170 G C 0.587 175.469 174.900 -0.030 0.000 1.009 170 G CA 0.053 45.155 45.100 0.003 0.000 0.625 170 G HN 0.808 nan 8.290 nan 0.000 0.501 171 T N 1.638 116.184 114.554 -0.012 0.000 2.856 171 T HA 0.468 4.818 4.350 -0.000 0.000 0.329 171 T C 0.545 175.116 174.700 -0.216 0.000 1.094 171 T CA 1.308 63.374 62.100 -0.057 0.000 1.112 171 T CB 1.050 69.944 68.868 0.044 0.000 1.009 171 T HN 1.751 nan 8.240 nan 0.000 0.550 172 S N 0.710 116.192 115.700 -0.364 0.000 2.547 172 S HA 0.764 5.234 4.470 -0.000 0.000 0.270 172 S C -1.536 172.612 174.600 -0.753 0.000 1.150 172 S CA -1.180 56.611 58.200 -0.681 0.000 0.850 172 S CB 2.156 65.058 63.200 -0.497 0.000 1.118 172 S HN 0.497 nan 8.310 nan 0.000 0.461 173 K N 0.200 119.942 120.400 -1.097 0.000 2.480 173 K HA 0.704 5.024 4.320 -0.000 0.000 0.258 173 K C -1.877 174.052 176.600 -1.118 0.000 0.990 173 K CA -0.534 55.194 56.287 -0.930 0.000 0.857 173 K CB 1.688 33.592 32.500 -0.992 0.000 1.384 173 K HN 0.835 nan 8.250 nan 0.000 0.446 174 H N 0.120 118.730 119.070 -0.766 0.000 2.600 174 H HA 0.592 5.148 4.556 -0.000 0.000 0.357 174 H C -1.240 173.770 175.328 -0.530 0.000 1.106 174 H CA -0.549 55.129 56.048 -0.617 0.000 1.193 174 H CB 0.964 30.552 29.762 -0.289 0.000 1.594 174 H HN 0.222 nan 8.280 nan 0.000 0.526 175 F N 1.665 121.668 119.950 0.090 0.000 2.563 175 F HA 0.314 4.841 4.527 -0.000 0.000 0.316 175 F C -0.856 174.917 175.800 -0.046 0.000 1.076 175 F CA -1.153 56.850 58.000 0.005 0.000 0.921 175 F CB 1.217 40.087 39.000 -0.215 0.000 1.209 175 F HN 0.439 nan 8.300 nan 0.000 0.462 176 Y N 4.941 125.243 120.300 0.003 0.000 2.425 176 Y HA 0.790 5.340 4.550 -0.000 0.000 0.344 176 Y C -0.969 174.806 175.900 -0.209 0.000 0.969 176 Y CA -1.182 56.846 58.100 -0.121 0.000 1.052 176 Y CB 1.574 39.985 38.460 -0.082 0.000 1.215 176 Y HN 0.678 nan 8.280 nan 0.000 0.451 177 M N 3.743 122.788 119.600 -0.926 0.000 2.773 177 M HA 0.522 5.002 4.480 -0.000 0.000 0.270 177 M C -2.305 173.490 176.300 -0.841 0.000 1.238 177 M CA -0.740 54.111 55.300 -0.748 0.000 0.832 177 M CB 2.226 34.554 32.600 -0.452 0.000 1.672 177 M HN 0.521 nan 8.290 nan 0.000 0.480 178 F N 2.575 122.327 119.950 -0.331 0.000 2.420 178 F HA 0.442 4.969 4.527 -0.000 0.000 0.342 178 F C 0.638 176.362 175.800 -0.127 0.000 1.113 178 F CA -0.108 57.769 58.000 -0.205 0.000 1.059 178 F CB 1.217 40.142 39.000 -0.125 0.000 1.128 178 F HN 0.754 nan 8.300 nan 0.000 0.475 179 N N 0.735 119.481 118.700 0.077 0.000 2.374 179 N HA 0.063 4.803 4.740 -0.000 0.000 0.284 179 N C 0.479 176.021 175.510 0.054 0.000 1.280 179 N CA -0.331 52.742 53.050 0.037 0.000 0.963 179 N CB 0.143 38.633 38.487 0.005 0.000 1.141 179 N HN 0.420 nan 8.380 nan 0.000 0.565 180 D N -0.997 119.421 120.400 0.029 0.000 2.221 180 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 180 D C 0.699 177.011 176.300 0.020 0.000 0.982 180 D CA 0.851 54.864 54.000 0.021 0.000 0.857 180 D CB -0.297 40.511 40.800 0.012 0.000 0.934 180 D HN 0.469 nan 8.370 nan 0.000 0.475 181 N N 0.281 118.997 118.700 0.028 0.000 2.571 181 N HA -0.107 4.633 4.740 -0.000 0.000 0.189 181 N C 1.077 176.608 175.510 0.035 0.000 1.154 181 N CA 1.222 54.288 53.050 0.027 0.000 0.907 181 N CB 0.275 38.780 38.487 0.030 0.000 0.977 181 N HN 0.274 nan 8.380 nan 0.000 0.449 182 K N -0.429 120.000 120.400 0.049 0.000 3.341 182 K HA -0.238 4.082 4.320 -0.000 0.000 0.305 182 K C -0.136 176.582 176.600 0.196 0.000 1.270 182 K CA 1.494 57.799 56.287 0.030 0.000 0.897 182 K CB -2.879 29.578 32.500 -0.072 0.000 1.264 182 K HN 0.580 nan 8.250 nan 0.000 0.468 183 N N 0.888 119.724 118.700 0.228 0.000 2.438 183 N HA 0.443 5.183 4.740 -0.000 0.000 0.282 183 N C 0.174 175.784 175.510 0.167 0.000 1.037 183 N CA 0.078 53.274 53.050 0.244 0.000 0.942 183 N CB 1.682 40.228 38.487 0.099 0.000 1.136 183 N HN 0.565 nan 8.380 nan 0.000 0.481 184 S N 0.868 116.560 115.700 -0.013 0.000 2.537 184 S HA 0.341 4.811 4.470 -0.000 0.000 0.286 184 S C 0.160 174.606 174.600 -0.257 0.000 1.299 184 S CA -0.734 57.144 58.200 -0.537 0.000 1.067 184 S CB 0.140 63.016 63.200 -0.540 0.000 0.864 184 S HN 0.364 nan 8.310 nan 0.000 0.494 185 V N -0.724 119.000 119.914 -0.317 0.000 3.102 185 V HA 0.991 5.111 4.120 -0.000 0.000 0.312 185 V C -0.202 175.813 176.094 -0.132 0.000 1.135 185 V CA -1.061 61.147 62.300 -0.155 0.000 1.022 185 V CB 1.274 33.030 31.823 -0.111 0.000 1.056 185 V HN 1.309 nan 8.190 nan 0.000 0.436 186 A N 1.800 124.593 122.820 -0.045 0.000 2.303 186 A HA 0.923 5.243 4.320 -0.000 0.000 0.320 186 A C -0.749 176.845 177.584 0.018 0.000 1.192 186 A CA -0.627 51.410 52.037 0.001 0.000 0.821 186 A CB 1.371 20.387 19.000 0.026 0.000 1.188 186 A HN 1.386 nan 8.150 nan 0.000 0.492 187 V N 1.298 121.244 119.914 0.052 0.000 2.925 187 V HA 0.917 5.037 4.120 -0.000 0.000 0.311 187 V C 0.545 176.684 176.094 0.075 0.000 1.104 187 V CA 0.257 62.629 62.300 0.120 0.000 0.954 187 V CB 2.091 34.040 31.823 0.210 0.000 1.022 187 V HN 1.512 nan 8.190 nan 0.000 0.427 188 G N 1.533 110.349 108.800 0.027 0.000 2.650 188 G HA2 0.709 4.669 3.960 -0.000 0.000 0.310 188 G HA3 0.709 4.669 3.960 -0.000 0.000 0.310 188 G C -1.918 173.018 174.900 0.061 0.000 1.270 188 G CA -0.196 44.745 45.100 -0.265 0.000 0.810 188 G HN 1.175 nan 8.290 nan 0.000 0.493 189 Y N -1.717 118.457 120.300 -0.211 0.000 2.588 189 Y HA 0.797 5.347 4.550 -0.000 0.000 0.343 189 Y C -1.261 174.549 175.900 -0.150 0.000 1.065 189 Y CA -1.601 56.464 58.100 -0.058 0.000 1.038 189 Y CB 1.749 40.240 38.460 0.051 0.000 1.297 189 Y HN 0.466 nan 8.280 nan 0.000 0.467 190 V N 2.598 122.491 119.914 -0.035 0.000 2.409 190 V HA 0.614 4.734 4.120 -0.000 0.000 0.291 190 V C 0.549 176.749 176.094 0.177 0.000 1.020 190 V CA -0.523 61.720 62.300 -0.096 0.000 0.848 190 V CB 1.218 32.983 31.823 -0.096 0.000 0.990 190 V HN 1.131 nan 8.190 nan 0.000 0.430 191 G N 2.641 111.575 108.800 0.223 0.000 2.313 191 G HA2 0.180 4.140 3.960 -0.000 0.000 0.250 191 G HA3 0.180 4.140 3.960 -0.000 0.000 0.250 191 G C 0.572 175.543 174.900 0.119 0.000 1.281 191 G CA -0.111 45.140 45.100 0.251 0.000 0.917 191 G HN 0.906 nan 8.290 nan 0.000 0.501 192 C N 2.495 121.855 119.300 0.099 0.000 2.884 192 C HA 0.641 5.101 4.460 -0.000 0.000 0.287 192 C C 1.680 176.711 174.990 0.068 0.000 1.310 192 C CA 0.134 59.194 59.018 0.071 0.000 1.725 192 C CB -1.577 26.196 27.740 0.056 0.000 2.060 192 C HN 1.403 nan 8.230 nan 0.000 0.618 193 G N 1.255 110.097 108.800 0.070 0.000 2.527 193 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.227 193 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.227 193 G C 0.398 175.328 174.900 0.051 0.000 1.291 193 G CA 0.146 45.282 45.100 0.060 0.000 0.904 193 G HN 0.291 nan 8.290 nan 0.000 0.577 194 S N -0.787 114.940 115.700 0.046 0.000 2.733 194 S HA 0.470 4.940 4.470 -0.000 0.000 0.247 194 S C 0.439 175.062 174.600 0.038 0.000 1.043 194 S CA 0.581 58.804 58.200 0.038 0.000 1.066 194 S CB 0.787 64.007 63.200 0.034 0.000 1.045 194 S HN 0.854 nan 8.310 nan 0.000 0.586 195 V N 1.594 121.534 119.914 0.043 0.000 2.716 195 V HA 0.558 4.678 4.120 -0.000 0.000 0.304 195 V C 1.225 177.347 176.094 0.047 0.000 1.053 195 V CA -0.247 62.080 62.300 0.044 0.000 0.984 195 V CB 1.397 33.248 31.823 0.048 0.000 1.021 195 V HN 0.304 nan 8.190 nan 0.000 0.467 196 A N 1.816 124.664 122.820 0.045 0.000 2.021 196 A HA 0.225 4.545 4.320 -0.000 0.000 0.216 196 A C 1.194 178.813 177.584 0.058 0.000 1.163 196 A CA 1.071 53.138 52.037 0.049 0.000 0.676 196 A CB -0.515 18.511 19.000 0.042 0.000 0.818 196 A HN 1.002 nan 8.150 nan 0.000 0.453 197 D N -0.243 120.192 120.400 0.058 0.000 2.485 197 D HA 0.589 5.229 4.640 -0.000 0.000 0.229 197 D C -0.156 176.186 176.300 0.070 0.000 1.101 197 D CA 0.190 54.229 54.000 0.065 0.000 0.906 197 D CB -0.069 40.765 40.800 0.057 0.000 1.019 197 D HN 0.918 nan 8.370 nan 0.000 0.516 198 L N 1.512 122.786 121.223 0.085 0.000 2.525 198 L HA 0.594 4.934 4.340 -0.000 0.000 0.278 198 L C 1.373 178.297 176.870 0.090 0.000 1.218 198 L CA 0.008 54.903 54.840 0.092 0.000 0.878 198 L CB -0.250 41.876 42.059 0.112 0.000 1.127 198 L HN 0.874 nan 8.230 nan 0.000 0.492 199 S N 0.826 116.575 115.700 0.082 0.000 2.681 199 S HA 0.282 4.752 4.470 -0.000 0.000 0.270 199 S C 0.997 175.639 174.600 0.070 0.000 1.209 199 S CA 0.370 58.609 58.200 0.064 0.000 0.988 199 S CB 0.926 64.164 63.200 0.063 0.000 1.006 199 S HN 0.991 nan 8.310 nan 0.000 0.558 200 E N 0.897 121.098 120.200 0.002 0.000 2.017 200 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 200 E C 2.038 178.707 176.600 0.114 0.000 0.997 200 E CA 1.385 57.731 56.400 -0.089 0.000 0.804 200 E CB -0.688 28.826 29.700 -0.310 0.000 0.757 200 E HN 0.805 nan 8.360 nan 0.000 0.448 201 A N 0.867 123.750 122.820 0.105 0.000 2.067 201 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 201 A C 1.679 179.352 177.584 0.148 0.000 1.158 201 A CA 1.670 53.798 52.037 0.152 0.000 0.661 201 A CB -0.330 18.747 19.000 0.128 0.000 0.801 201 A HN 0.291 nan 8.150 nan 0.000 0.452 202 D N -1.236 119.243 120.400 0.131 0.000 2.194 202 D HA -0.066 4.574 4.640 -0.000 0.000 0.204 202 D C 1.761 178.149 176.300 0.147 0.000 0.964 202 D CA 1.192 55.264 54.000 0.119 0.000 0.846 202 D CB -0.219 40.640 40.800 0.099 0.000 0.962 202 D HN 0.394 nan 8.370 nan 0.000 0.490 203 M N 0.836 120.561 119.600 0.208 0.000 2.132 203 M HA -0.086 4.394 4.480 -0.000 0.000 0.263 203 M C 1.829 178.261 176.300 0.220 0.000 1.065 203 M CA 1.548 57.008 55.300 0.266 0.000 1.122 203 M CB -0.143 32.703 32.600 0.410 0.000 1.365 203 M HN -0.222 nan 8.290 nan 0.000 0.411 204 K N -0.398 120.153 120.400 0.252 0.000 2.020 204 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 204 K C 2.033 178.676 176.600 0.070 0.000 1.050 204 K CA 1.997 58.365 56.287 0.136 0.000 0.929 204 K CB -0.131 32.488 32.500 0.198 0.000 0.714 204 K HN 0.371 nan 8.250 nan 0.000 0.443 205 R N -0.042 120.510 120.500 0.087 0.000 2.091 205 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 205 R C 2.296 178.615 176.300 0.031 0.000 1.136 205 R CA 1.656 57.788 56.100 0.054 0.000 0.959 205 R CB -0.582 29.754 30.300 0.060 0.000 0.856 205 R HN 0.075 nan 8.270 nan 0.000 0.437 206 V N 0.686 120.632 119.914 0.052 0.000 2.287 206 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 206 V C 2.401 178.493 176.094 -0.003 0.000 1.053 206 V CA 1.770 64.093 62.300 0.038 0.000 1.027 206 V CB -0.396 31.474 31.823 0.080 0.000 0.646 206 V HN 0.139 nan 8.190 nan 0.000 0.447 207 V N -0.381 119.516 119.914 -0.029 0.000 2.287 207 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 207 V C 2.427 178.425 176.094 -0.159 0.000 1.053 207 V CA 1.639 63.833 62.300 -0.177 0.000 1.027 207 V CB -0.596 31.038 31.823 -0.315 0.000 0.646 207 V HN 0.383 nan 8.190 nan 0.000 0.447 208 L N -0.033 121.135 121.223 -0.092 0.000 2.043 208 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 208 L C 2.576 179.398 176.870 -0.080 0.000 1.075 208 L CA 2.199 56.998 54.840 -0.068 0.000 0.752 208 L CB -1.564 40.484 42.059 -0.019 0.000 0.891 208 L HN 0.386 nan 8.230 nan 0.000 0.432 209 S N -0.290 115.365 115.700 -0.076 0.000 2.368 209 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 209 S C 2.069 176.590 174.600 -0.131 0.000 1.030 209 S CA 0.787 58.932 58.200 -0.092 0.000 0.999 209 S CB -0.125 63.021 63.200 -0.091 0.000 0.844 209 S HN 0.314 nan 8.310 nan 0.000 0.459 210 L N 1.085 122.218 121.223 -0.150 0.000 2.012 210 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 210 L C 2.302 179.018 176.870 -0.257 0.000 1.073 210 L CA 1.124 55.847 54.840 -0.194 0.000 0.748 210 L CB -0.598 41.341 42.059 -0.200 0.000 0.891 210 L HN 0.219 nan 8.230 nan 0.000 0.431 211 V N -0.844 118.898 119.914 -0.287 0.000 2.407 211 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 211 V C 2.511 178.398 176.094 -0.344 0.000 1.055 211 V CA 2.197 64.257 62.300 -0.400 0.000 1.049 211 V CB -0.770 30.852 31.823 -0.334 0.000 0.662 211 V HN 0.491 nan 8.190 nan 0.000 0.455 212 T N 0.190 114.648 114.554 -0.160 0.000 2.665 212 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 212 T C 1.874 176.546 174.700 -0.047 0.000 1.035 212 T CA 2.130 64.198 62.100 -0.053 0.000 1.151 212 T CB -0.330 68.519 68.868 -0.031 0.000 0.862 212 T HN 0.372 nan 8.240 nan 0.000 0.438 213 M N 0.273 119.829 119.600 -0.073 0.000 2.213 213 M HA -0.004 4.476 4.480 -0.000 0.000 0.263 213 M C 2.098 178.354 176.300 -0.073 0.000 1.062 213 M CA 1.389 56.675 55.300 -0.023 0.000 1.105 213 M CB -0.472 32.120 32.600 -0.012 0.000 1.385 213 M HN 0.195 nan 8.290 nan 0.000 0.417 214 L N -1.408 119.704 121.223 -0.185 0.000 2.179 214 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 214 L C 2.429 179.282 176.870 -0.028 0.000 1.096 214 L CA 0.650 55.363 54.840 -0.211 0.000 0.779 214 L CB -0.694 41.023 42.059 -0.571 0.000 0.922 214 L HN 0.324 nan 8.230 nan 0.000 0.443 215 H N -0.220 118.840 119.070 -0.017 0.000 2.462 215 H HA -0.081 4.475 4.556 -0.000 0.000 0.292 215 H C 2.055 177.357 175.328 -0.044 0.000 1.049 215 H CA 1.350 57.389 56.048 -0.016 0.000 1.334 215 H CB -0.315 29.437 29.762 -0.016 0.000 1.404 215 H HN 0.490 nan 8.280 nan 0.000 0.544 216 D N -0.230 120.209 120.400 0.064 0.000 2.289 216 D HA 0.028 4.668 4.640 -0.000 0.000 0.207 216 D C 1.041 177.322 176.300 -0.032 0.000 0.966 216 D CA 0.915 54.916 54.000 0.002 0.000 0.868 216 D CB -0.563 40.221 40.800 -0.026 0.000 0.943 216 D HN 0.623 nan 8.370 nan 0.000 0.514 217 N N -1.139 117.544 118.700 -0.029 0.000 2.260 217 N HA 0.599 5.339 4.740 -0.000 0.000 0.293 217 N C -0.192 175.305 175.510 -0.021 0.000 1.058 217 N CA 0.009 53.033 53.050 -0.044 0.000 0.824 217 N CB 1.212 39.652 38.487 -0.078 0.000 1.551 217 N HN 0.672 nan 8.380 nan 0.000 0.475 218 K N 1.540 121.928 120.400 -0.021 0.000 2.351 218 K HA 0.600 4.920 4.320 -0.000 0.000 0.287 218 K C -0.354 176.251 176.600 0.008 0.000 1.068 218 K CA 0.100 56.384 56.287 -0.006 0.000 0.998 218 K CB -0.983 31.512 32.500 -0.010 0.000 0.968 218 K HN 0.647 nan 8.250 nan 0.000 0.464 219 L N 1.757 122.997 121.223 0.028 0.000 2.381 219 L HA 0.388 4.728 4.340 -0.000 0.000 0.268 219 L C 1.522 178.436 176.870 0.074 0.000 0.997 219 L CA -0.789 54.076 54.840 0.042 0.000 0.818 219 L CB 2.542 44.622 42.059 0.034 0.000 1.310 219 L HN 0.709 nan 8.230 nan 0.000 0.416 220 S N 0.530 116.282 115.700 0.085 0.000 2.458 220 S HA 0.088 4.558 4.470 -0.000 0.000 0.223 220 S C 0.408 175.117 174.600 0.182 0.000 1.019 220 S CA 0.190 58.468 58.200 0.130 0.000 0.937 220 S CB 0.235 63.514 63.200 0.132 0.000 0.788 220 S HN 0.631 nan 8.310 nan 0.000 0.511 221 K N -0.033 120.451 120.400 0.139 0.000 2.525 221 K HA 0.541 4.861 4.320 -0.000 0.000 0.254 221 K C -2.314 174.342 176.600 0.093 0.000 0.934 221 K CA -0.948 55.433 56.287 0.156 0.000 0.802 221 K CB 1.841 34.425 32.500 0.141 0.000 1.295 221 K HN 0.187 nan 8.250 nan 0.000 0.433 222 L N 2.511 123.788 121.223 0.089 0.000 2.341 222 L HA 0.558 4.898 4.340 -0.000 0.000 0.278 222 L C -1.300 175.614 176.870 0.073 0.000 1.005 222 L CA 0.226 55.092 54.840 0.043 0.000 0.818 222 L CB 2.086 44.139 42.059 -0.011 0.000 1.259 222 L HN 0.655 nan 8.230 nan 0.000 0.418 223 T N 4.390 118.975 114.554 0.052 0.000 2.792 223 T HA 0.645 4.995 4.350 -0.000 0.000 0.280 223 T C -0.850 173.861 174.700 0.017 0.000 0.990 223 T CA -0.416 61.738 62.100 0.090 0.000 0.960 223 T CB 1.528 70.477 68.868 0.136 0.000 0.939 223 T HN 0.348 nan 8.240 nan 0.000 0.439 224 V N 3.876 123.831 119.914 0.069 0.000 2.409 224 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 224 V C -0.262 175.856 176.094 0.040 0.000 1.020 224 V CA -0.798 61.491 62.300 -0.019 0.000 0.848 224 V CB 1.789 33.616 31.823 0.007 0.000 0.990 224 V HN 0.731 nan 8.190 nan 0.000 0.430 225 V N 5.507 125.334 119.914 -0.146 0.000 2.311 225 V HA 0.391 4.511 4.120 -0.000 0.000 0.275 225 V C -0.317 175.775 176.094 -0.003 0.000 1.022 225 V CA -0.429 61.839 62.300 -0.053 0.000 0.830 225 V CB 0.837 32.408 31.823 -0.421 0.000 1.012 225 V HN 0.669 nan 8.190 nan 0.000 0.452 226 F N 3.423 123.359 119.950 -0.024 0.000 2.468 226 F HA 0.232 4.759 4.527 -0.000 0.000 0.356 226 F C 1.417 177.227 175.800 0.017 0.000 1.167 226 F CA 0.062 58.031 58.000 -0.052 0.000 1.135 226 F CB 0.336 39.258 39.000 -0.130 0.000 1.197 226 F HN 0.551 nan 8.300 nan 0.000 0.569 227 E N 4.750 125.042 120.200 0.155 0.000 2.370 227 E HA 0.174 4.524 4.350 -0.000 0.000 0.194 227 E C -0.058 176.609 176.600 0.111 0.000 1.057 227 E CA 0.005 56.491 56.400 0.142 0.000 1.011 227 E CB 0.123 29.907 29.700 0.139 0.000 1.132 227 E HN 0.596 nan 8.360 nan 0.000 0.450 228 I N -2.526 118.128 120.570 0.139 0.000 3.145 228 I HA 0.429 4.599 4.170 -0.000 0.000 0.313 228 I C -1.077 175.131 176.117 0.151 0.000 1.122 228 I CA -1.603 59.771 61.300 0.123 0.000 0.987 228 I CB 1.843 39.907 38.000 0.105 0.000 1.236 228 I HN -0.267 nan 8.210 nan 0.000 0.453 229 N N 2.436 121.207 118.700 0.119 0.000 2.430 229 N HA 0.672 5.412 4.740 -0.000 0.000 0.292 229 N C -0.738 174.842 175.510 0.118 0.000 1.051 229 N CA -0.727 52.384 53.050 0.102 0.000 0.917 229 N CB 2.001 40.537 38.487 0.081 0.000 1.164 229 N HN 0.728 nan 8.380 nan 0.000 0.484 230 V N -2.387 117.586 119.914 0.099 0.000 2.888 230 V HA 0.645 4.765 4.120 -0.000 0.000 0.309 230 V C -0.742 175.454 176.094 0.170 0.000 1.114 230 V CA -1.271 61.107 62.300 0.130 0.000 0.940 230 V CB 1.457 33.367 31.823 0.145 0.000 1.021 230 V HN 0.772 nan 8.190 nan 0.000 0.426 231 D N 2.357 122.866 120.400 0.181 0.000 2.433 231 D HA 0.357 4.997 4.640 -0.000 0.000 0.255 231 D C 0.836 177.320 176.300 0.307 0.000 1.226 231 D CA -0.526 53.588 54.000 0.191 0.000 1.015 231 D CB 0.907 41.770 40.800 0.104 0.000 1.091 231 D HN 0.567 nan 8.370 nan 0.000 0.527 232 K N -0.401 120.111 120.400 0.187 0.000 2.044 232 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 232 K C 1.794 178.551 176.600 0.261 0.000 1.049 232 K CA 1.682 58.079 56.287 0.183 0.000 0.927 232 K CB -0.366 32.114 32.500 -0.033 0.000 0.713 232 K HN 0.368 nan 8.250 nan 0.000 0.443 233 N N 0.550 119.355 118.700 0.174 0.000 2.120 233 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 233 N C 1.567 177.213 175.510 0.227 0.000 1.024 233 N CA 0.685 53.835 53.050 0.166 0.000 0.852 233 N CB -0.003 38.545 38.487 0.102 0.000 1.003 233 N HN 0.020 nan 8.380 nan 0.000 0.424 234 L N -0.513 120.853 121.223 0.239 0.000 2.240 234 L HA 0.138 4.478 4.340 -0.000 0.000 0.211 234 L C 1.640 178.728 176.870 0.363 0.000 1.106 234 L CA 1.118 56.132 54.840 0.290 0.000 0.793 234 L CB -0.747 41.451 42.059 0.232 0.000 0.927 234 L HN 0.189 nan 8.230 nan 0.000 0.446 235 F N 0.340 120.385 119.950 0.159 0.000 2.102 235 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 235 F C 2.739 178.636 175.800 0.163 0.000 1.105 235 F CA 1.880 59.920 58.000 0.066 0.000 1.239 235 F CB -0.316 38.639 39.000 -0.076 0.000 0.991 235 F HN 0.037 nan 8.300 nan 0.000 0.474 236 R N -0.629 119.999 120.500 0.213 0.000 2.091 236 R HA -0.252 4.088 4.340 -0.000 0.000 0.238 236 R C 2.393 178.729 176.300 0.060 0.000 1.136 236 R CA 2.045 58.193 56.100 0.080 0.000 0.959 236 R CB -0.932 29.454 30.300 0.143 0.000 0.856 236 R HN 0.413 nan 8.270 nan 0.000 0.437 237 F N 0.619 120.598 119.950 0.048 0.000 2.134 237 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 237 F C 1.871 177.671 175.800 0.001 0.000 1.097 237 F CA 1.480 59.507 58.000 0.046 0.000 1.264 237 F CB -0.636 38.412 39.000 0.080 0.000 1.001 237 F HN 0.064 nan 8.300 nan 0.000 0.479 238 F N 0.552 120.417 119.950 -0.141 0.000 2.095 238 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 238 F C 1.929 177.454 175.800 -0.459 0.000 1.104 238 F CA 1.993 59.839 58.000 -0.255 0.000 1.232 238 F CB -0.616 38.344 39.000 -0.067 0.000 0.987 238 F HN -0.034 nan 8.300 nan 0.000 0.475 239 L N 0.214 121.158 121.223 -0.465 0.000 1.994 239 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 239 L C 2.449 178.724 176.870 -0.992 0.000 1.071 239 L CA 1.918 56.231 54.840 -0.878 0.000 0.745 239 L CB -0.954 40.657 42.059 -0.746 0.000 0.892 239 L HN 0.170 nan 8.230 nan 0.000 0.431 240 E N -0.411 119.503 120.200 -0.477 0.000 2.070 240 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 240 E C 2.079 178.560 176.600 -0.198 0.000 1.004 240 E CA 2.017 58.323 56.400 -0.157 0.000 0.805 240 E CB -0.210 29.486 29.700 -0.007 0.000 0.744 240 E HN 0.464 nan 8.360 nan 0.000 0.451 241 T N 1.366 115.635 114.554 -0.474 0.000 2.777 241 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 241 T C 1.799 176.294 174.700 -0.342 0.000 1.040 241 T CA 0.744 62.582 62.100 -0.436 0.000 1.141 241 T CB -0.262 68.164 68.868 -0.737 0.000 0.868 241 T HN 0.019 nan 8.240 nan 0.000 0.444 242 L N 0.926 121.787 121.223 -0.604 0.000 1.971 242 L HA -0.074 4.266 4.340 -0.000 0.000 0.215 242 L C 2.001 178.748 176.870 -0.205 0.000 1.072 242 L CA 1.890 56.392 54.840 -0.563 0.000 0.758 242 L CB -1.127 40.392 42.059 -0.900 0.000 0.889 242 L HN 0.117 nan 8.230 nan 0.000 0.433 243 F N -1.038 118.743 119.950 -0.282 0.000 2.069 243 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 243 F C 2.593 178.268 175.800 -0.208 0.000 1.113 243 F CA 1.588 59.347 58.000 -0.401 0.000 1.214 243 F CB -1.689 36.869 39.000 -0.736 0.000 0.978 243 F HN 0.208 nan 8.300 nan 0.000 0.474 244 Y N 1.152 121.552 120.300 0.166 0.000 2.145 244 Y HA -0.209 4.340 4.550 -0.000 0.000 0.286 244 Y C 2.366 178.356 175.900 0.149 0.000 1.145 244 Y CA 1.884 60.149 58.100 0.275 0.000 1.148 244 Y CB -0.260 38.333 38.460 0.221 0.000 0.981 244 Y HN -0.019 nan 8.280 nan 0.000 0.507 245 E N -1.097 119.175 120.200 0.119 0.000 2.152 245 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 245 E C 1.962 178.619 176.600 0.094 0.000 0.983 245 E CA 0.966 57.395 56.400 0.050 0.000 0.818 245 E CB -0.745 28.971 29.700 0.025 0.000 0.758 245 E HN 0.552 nan 8.360 nan 0.000 0.467 246 Y N 1.182 121.437 120.300 -0.075 0.000 2.163 246 Y HA -0.034 4.516 4.550 -0.000 0.000 0.288 246 Y C 1.055 177.027 175.900 0.120 0.000 1.136 246 Y CA 0.352 58.431 58.100 -0.035 0.000 1.147 246 Y CB -0.333 38.099 38.460 -0.047 0.000 0.987 246 Y HN -0.018 nan 8.280 nan 0.000 0.509 247 M N 1.864 121.463 119.600 -0.002 0.000 2.327 247 M HA 0.045 4.525 4.480 -0.000 0.000 0.353 247 M C -0.655 175.592 176.300 -0.089 0.000 1.539 247 M CA 0.767 55.953 55.300 -0.189 0.000 1.039 247 M CB -0.217 32.097 32.600 -0.476 0.000 1.967 247 M HN 0.083 nan 8.290 nan 0.000 0.459 248 T N 4.502 119.071 114.554 0.025 0.000 2.771 248 T HA 0.231 4.581 4.350 -0.000 0.000 0.281 248 T C -0.731 174.009 174.700 0.067 0.000 0.982 248 T CA -0.634 61.487 62.100 0.036 0.000 0.978 248 T CB 0.689 69.555 68.868 -0.003 0.000 0.930 248 T HN 0.545 nan 8.240 nan 0.000 0.447 249 D N 2.656 123.116 120.400 0.099 0.000 2.339 249 D HA 0.114 4.754 4.640 -0.000 0.000 0.241 249 D C 0.544 176.868 176.300 0.040 0.000 1.183 249 D CA -0.259 53.813 54.000 0.120 0.000 0.859 249 D CB 0.734 41.597 40.800 0.105 0.000 1.067 249 D HN 0.489 nan 8.370 nan 0.000 0.484 250 E N 3.160 123.359 120.200 -0.001 0.000 2.603 250 E HA 0.081 4.431 4.350 -0.000 0.000 0.211 250 E C 1.381 177.910 176.600 -0.118 0.000 0.995 250 E CA -0.201 56.181 56.400 -0.031 0.000 0.990 250 E CB 0.564 30.251 29.700 -0.022 0.000 1.036 250 E HN 0.448 nan 8.360 nan 0.000 0.475 251 R N 0.098 120.453 120.500 -0.242 0.000 2.185 251 R HA -0.131 4.209 4.340 -0.000 0.000 0.247 251 R C 0.976 176.857 176.300 -0.698 0.000 1.159 251 R CA 1.469 57.242 56.100 -0.544 0.000 0.988 251 R CB -0.171 29.605 30.300 -0.872 0.000 0.871 251 R HN 0.119 nan 8.270 nan 0.000 0.458 252 F N 0.106 119.987 119.950 -0.115 0.000 2.661 252 F HA 0.213 4.740 4.527 -0.000 0.000 0.306 252 F C 0.466 176.232 175.800 -0.057 0.000 1.094 252 F CA -0.438 57.489 58.000 -0.122 0.000 1.254 252 F CB 0.402 39.297 39.000 -0.174 0.000 1.040 252 F HN -0.360 nan 8.300 nan 0.000 0.562 253 K N 1.431 121.863 120.400 0.054 0.000 2.237 253 K HA 0.271 4.591 4.320 -0.000 0.000 0.270 253 K C 0.658 177.270 176.600 0.020 0.000 1.015 253 K CA -0.040 56.269 56.287 0.036 0.000 0.949 253 K CB 1.213 33.719 32.500 0.010 0.000 0.976 253 K HN 0.175 nan 8.250 nan 0.000 0.472 264 I N 0.190 120.964 120.570 0.340 0.000 2.948 264 I HA 0.173 4.343 4.170 -0.000 0.000 0.290 264 I C 0.358 176.540 176.117 0.108 0.000 1.226 264 I CA 0.030 61.456 61.300 0.210 0.000 1.413 264 I CB 0.927 39.047 38.000 0.200 0.000 1.352 264 I HN 0.738 nan 8.210 nan 0.000 0.597 265 K N 2.517 122.931 120.400 0.023 0.000 2.354 265 K HA 0.246 4.566 4.320 -0.000 0.000 0.194 265 K C -0.271 176.038 176.600 -0.486 0.000 1.045 265 K CA 0.159 56.318 56.287 -0.215 0.000 1.026 265 K CB 0.191 32.548 32.500 -0.238 0.000 0.866 265 K HN 0.654 nan 8.250 nan 0.000 0.530 266 H N 0.117 119.227 119.070 0.066 0.000 2.679 266 H HA 0.265 4.821 4.556 -0.000 0.000 0.360 266 H C -1.501 173.873 175.328 0.077 0.000 1.105 266 H CA -0.995 55.092 56.048 0.065 0.000 1.196 266 H CB 2.209 32.012 29.762 0.068 0.000 1.636 266 H HN -0.123 nan 8.280 nan 0.000 0.531 267 L N 2.164 123.492 121.223 0.176 0.000 2.343 267 L HA 0.553 4.893 4.340 -0.000 0.000 0.278 267 L C -0.037 176.912 176.870 0.132 0.000 0.996 267 L CA -0.189 54.740 54.840 0.148 0.000 0.831 267 L CB 1.407 43.555 42.059 0.148 0.000 1.232 267 L HN 0.787 nan 8.230 nan 0.000 0.413 268 G N 4.241 113.130 108.800 0.147 0.000 2.356 268 G HA2 0.611 4.571 3.960 -0.000 0.000 0.322 268 G HA3 0.611 4.571 3.960 -0.000 0.000 0.322 268 G C -1.528 173.448 174.900 0.126 0.000 1.125 268 G CA -0.456 44.726 45.100 0.136 0.000 0.885 268 G HN 0.458 nan 8.290 nan 0.000 0.467 269 V N 2.423 122.345 119.914 0.015 0.000 2.483 269 V HA 0.312 4.432 4.120 -0.000 0.000 0.297 269 V C -1.250 174.868 176.094 0.039 0.000 1.027 269 V CA -0.843 61.534 62.300 0.129 0.000 0.855 269 V CB 1.150 33.094 31.823 0.202 0.000 0.995 269 V HN 0.676 nan 8.190 nan 0.000 0.424 270 Y N 5.237 125.646 120.300 0.181 0.000 2.326 270 Y HA 0.748 5.298 4.550 -0.000 0.000 0.337 270 Y C 0.084 176.045 175.900 0.100 0.000 1.023 270 Y CA -0.331 57.861 58.100 0.153 0.000 1.143 270 Y CB 1.604 40.137 38.460 0.121 0.000 1.183 270 Y HN 0.562 nan 8.280 nan 0.000 0.485 271 I N 2.535 123.172 120.570 0.113 0.000 2.918 271 I HA 0.281 4.451 4.170 -0.000 0.000 0.301 271 I C -1.206 174.898 176.117 -0.021 0.000 1.312 271 I CA -0.913 60.345 61.300 -0.070 0.000 1.007 271 I CB 1.700 39.383 38.000 -0.527 0.000 1.281 271 I HN 0.507 nan 8.210 nan 0.000 0.440 272 N N 4.644 123.341 118.700 -0.004 0.000 2.518 272 N HA 0.160 4.900 4.740 -0.000 0.000 0.266 272 N C -0.336 175.230 175.510 0.093 0.000 1.196 272 N CA 0.729 53.810 53.050 0.052 0.000 0.947 272 N CB 0.162 38.683 38.487 0.058 0.000 1.098 272 N HN 0.621 nan 8.380 nan 0.000 0.450 273 N N 0.855 119.596 118.700 0.068 0.000 2.725 273 N HA -0.211 4.529 4.740 -0.000 0.000 0.251 273 N C 0.647 176.194 175.510 0.062 0.000 1.031 273 N CA 0.804 53.879 53.050 0.042 0.000 0.720 273 N CB -1.370 37.119 38.487 0.003 0.000 0.930 273 N HN 0.648 nan 8.380 nan 0.000 0.543 274 A N 0.001 122.853 122.820 0.053 0.000 1.958 274 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 274 A C 1.874 179.451 177.584 -0.012 0.000 1.178 274 A CA 2.014 54.066 52.037 0.024 0.000 0.642 274 A CB -0.148 18.840 19.000 -0.020 0.000 0.816 274 A HN 0.368 nan 8.150 nan 0.000 0.453 275 D N -0.582 119.796 120.400 -0.037 0.000 2.182 275 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 275 D C 2.279 178.504 176.300 -0.124 0.000 0.986 275 D CA 1.971 55.931 54.000 -0.066 0.000 0.847 275 D CB -0.503 40.266 40.800 -0.051 0.000 0.942 275 D HN 0.675 nan 8.370 nan 0.000 0.467 276 T N -2.381 112.046 114.554 -0.212 0.000 2.995 276 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 276 T C 1.749 176.145 174.700 -0.507 0.000 1.091 276 T CA 0.711 62.587 62.100 -0.373 0.000 1.128 276 T CB -0.442 68.140 68.868 -0.476 0.000 0.891 276 T HN 0.167 nan 8.240 nan 0.000 0.492 277 Y N 1.325 121.456 120.300 -0.282 0.000 2.503 277 Y HA 0.401 4.951 4.550 -0.000 0.000 0.278 277 Y C 2.450 178.229 175.900 -0.202 0.000 1.111 277 Y CA -0.423 57.431 58.100 -0.411 0.000 1.270 277 Y CB -0.011 37.840 38.460 -1.014 0.000 1.063 277 Y HN 0.117 nan 8.280 nan 0.000 0.548 278 K N 0.637 121.023 120.400 -0.022 0.000 2.089 278 K HA -0.277 4.043 4.320 -0.000 0.000 0.210 278 K C 2.330 178.956 176.600 0.043 0.000 1.048 278 K CA 1.907 58.203 56.287 0.014 0.000 0.926 278 K CB -0.346 32.140 32.500 -0.023 0.000 0.714 278 K HN 0.496 nan 8.250 nan 0.000 0.448 279 E N 1.929 122.134 120.200 0.008 0.000 2.160 279 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 279 E C 1.758 178.388 176.600 0.049 0.000 0.991 279 E CA 1.512 57.919 56.400 0.011 0.000 0.810 279 E CB -0.532 29.154 29.700 -0.024 0.000 0.742 279 E HN 0.331 nan 8.360 nan 0.000 0.466 280 E N 0.228 120.495 120.200 0.111 0.000 2.204 280 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 280 E C 2.341 179.039 176.600 0.164 0.000 0.989 280 E CA 1.056 57.555 56.400 0.165 0.000 0.824 280 E CB -0.454 29.465 29.700 0.365 0.000 0.756 280 E HN 0.483 nan 8.360 nan 0.000 0.477 281 V N 1.895 121.930 119.914 0.202 0.000 2.233 281 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 281 V C 2.179 178.368 176.094 0.158 0.000 1.050 281 V CA 1.919 64.330 62.300 0.185 0.000 1.010 281 V CB -0.346 31.584 31.823 0.178 0.000 0.637 281 V HN 0.162 nan 8.190 nan 0.000 0.444 282 E N -0.375 119.891 120.200 0.111 0.000 2.285 282 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 282 E C 2.112 178.765 176.600 0.088 0.000 0.997 282 E CA 0.582 57.046 56.400 0.106 0.000 0.845 282 E CB -0.165 29.580 29.700 0.075 0.000 0.782 282 E HN 0.587 nan 8.360 nan 0.000 0.491 283 K N 0.851 121.262 120.400 0.019 0.000 2.057 283 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 283 K C 2.008 178.537 176.600 -0.118 0.000 1.050 283 K CA 1.127 57.342 56.287 -0.119 0.000 0.935 283 K CB 0.005 32.372 32.500 -0.222 0.000 0.715 283 K HN 0.044 nan 8.250 nan 0.000 0.439 284 A N 1.323 124.157 122.820 0.023 0.000 1.933 284 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 284 A C 2.118 179.928 177.584 0.377 0.000 1.175 284 A CA 1.531 53.652 52.037 0.140 0.000 0.628 284 A CB -0.514 18.516 19.000 0.049 0.000 0.814 284 A HN 0.367 nan 8.150 nan 0.000 0.444 285 R N -0.501 120.229 120.500 0.382 0.000 2.081 285 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 285 R C 1.937 178.525 176.300 0.480 0.000 1.131 285 R CA 1.729 58.064 56.100 0.392 0.000 0.960 285 R CB -0.390 30.028 30.300 0.196 0.000 0.856 285 R HN 0.297 nan 8.270 nan 0.000 0.436 286 V N 0.117 120.282 119.914 0.417 0.000 2.295 286 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 286 V C 2.009 178.506 176.094 0.672 0.000 1.049 286 V CA 1.598 64.229 62.300 0.552 0.000 1.024 286 V CB -0.651 31.390 31.823 0.362 0.000 0.648 286 V HN 0.333 nan 8.190 nan 0.000 0.447 287 Y N -0.426 120.063 120.300 0.315 0.000 2.200 287 Y HA -0.213 4.337 4.550 -0.000 0.000 0.290 287 Y C 2.487 178.524 175.900 0.228 0.000 1.137 287 Y CA 1.153 59.392 58.100 0.230 0.000 1.163 287 Y CB -1.245 37.319 38.460 0.174 0.000 0.988 287 Y HN 0.450 nan 8.280 nan 0.000 0.518 288 Y N -0.416 120.116 120.300 0.387 0.000 2.081 288 Y HA -0.354 4.196 4.550 -0.000 0.000 0.280 288 Y C 2.327 178.415 175.900 0.313 0.000 1.163 288 Y CA 1.867 60.164 58.100 0.328 0.000 1.135 288 Y CB -1.256 37.433 38.460 0.382 0.000 0.970 288 Y HN 0.054 nan 8.280 nan 0.000 0.498 289 F N 1.061 120.861 119.950 -0.249 0.000 2.146 289 F HA 0.055 4.582 4.527 -0.000 0.000 0.298 289 F C 2.464 178.118 175.800 -0.244 0.000 1.096 289 F CA 1.626 59.356 58.000 -0.450 0.000 1.275 289 F CB -0.939 37.923 39.000 -0.231 0.000 1.008 289 F HN 0.136 nan 8.300 nan 0.000 0.480 290 G N -0.807 107.947 108.800 -0.076 0.000 2.469 290 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 290 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 290 G C 1.654 176.463 174.900 -0.152 0.000 1.150 290 G CA 1.607 46.686 45.100 -0.034 0.000 0.763 290 G HN 0.394 nan 8.290 nan 0.000 0.561 291 T N -0.787 113.684 114.554 -0.138 0.000 2.851 291 T HA -0.056 4.294 4.350 -0.000 0.000 0.262 291 T C 1.984 176.643 174.700 -0.067 0.000 1.043 291 T CA 1.035 63.053 62.100 -0.136 0.000 1.140 291 T CB -0.232 68.525 68.868 -0.184 0.000 0.872 291 T HN 0.327 nan 8.240 nan 0.000 0.446 292 Y N 0.592 120.751 120.300 -0.234 0.000 2.314 292 Y HA -0.058 4.492 4.550 -0.000 0.000 0.293 292 Y C 2.131 177.806 175.900 -0.376 0.000 1.129 292 Y CA 0.439 58.425 58.100 -0.189 0.000 1.201 292 Y CB -0.392 37.815 38.460 -0.421 0.000 0.999 292 Y HN 0.291 nan 8.280 nan 0.000 0.541 293 Y N 0.156 119.947 120.300 -0.848 0.000 2.145 293 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 293 Y C 2.433 178.049 175.900 -0.475 0.000 1.145 293 Y CA 1.721 59.318 58.100 -0.838 0.000 1.148 293 Y CB -0.826 36.994 38.460 -1.066 0.000 0.981 293 Y HN 0.107 nan 8.280 nan 0.000 0.507 294 A N -0.626 121.994 122.820 -0.332 0.000 1.883 294 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 294 A C 2.515 179.932 177.584 -0.278 0.000 1.186 294 A CA 2.256 54.135 52.037 -0.262 0.000 0.624 294 A CB -1.575 17.359 19.000 -0.111 0.000 0.822 294 A HN 0.542 nan 8.150 nan 0.000 0.444 295 S N -0.764 114.785 115.700 -0.251 0.000 2.383 295 S HA -0.256 4.214 4.470 -0.000 0.000 0.229 295 S C 2.122 176.528 174.600 -0.324 0.000 1.030 295 S CA 1.782 59.858 58.200 -0.206 0.000 1.002 295 S CB -0.449 62.710 63.200 -0.069 0.000 0.829 295 S HN 0.672 nan 8.310 nan 0.000 0.467 296 Q N 0.217 119.683 119.800 -0.557 0.000 2.084 296 Q HA -0.047 4.293 4.340 -0.000 0.000 0.202 296 Q C 2.296 178.103 176.000 -0.320 0.000 0.978 296 Q CA 1.707 57.219 55.803 -0.484 0.000 0.844 296 Q CB -0.339 28.035 28.738 -0.608 0.000 0.898 296 Q HN 0.567 nan 8.270 nan 0.000 0.426 297 L N -0.066 120.916 121.223 -0.401 0.000 2.056 297 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 297 L C 2.257 179.057 176.870 -0.116 0.000 1.078 297 L CA 0.888 55.566 54.840 -0.270 0.000 0.749 297 L CB -0.414 41.440 42.059 -0.341 0.000 0.901 297 L HN 0.209 nan 8.230 nan 0.000 0.433 298 I N 0.243 120.765 120.570 -0.081 0.000 2.163 298 I HA -0.231 3.939 4.170 -0.000 0.000 0.240 298 I C 2.845 179.037 176.117 0.125 0.000 1.081 298 I CA 1.181 62.512 61.300 0.052 0.000 1.353 298 I CB -0.517 37.549 38.000 0.111 0.000 1.054 298 I HN 0.157 nan 8.210 nan 0.000 0.407 299 A N 1.009 123.891 122.820 0.103 0.000 1.978 299 A HA -0.004 4.316 4.320 -0.000 0.000 0.220 299 A C 1.620 179.224 177.584 0.033 0.000 1.170 299 A CA 1.087 53.208 52.037 0.140 0.000 0.636 299 A CB -0.915 18.128 19.000 0.072 0.000 0.810 299 A HN 0.385 nan 8.150 nan 0.000 0.448 300 A N 0.882 123.714 122.820 0.020 0.000 2.548 300 A HA 0.463 4.783 4.320 -0.000 0.000 0.247 300 A C -2.173 175.356 177.584 -0.091 0.000 1.067 300 A CA -0.907 51.113 52.037 -0.028 0.000 0.757 300 A CB -0.278 18.772 19.000 0.083 0.000 0.996 300 A HN 0.302 nan 8.150 nan 0.000 0.504 301 P HA 0.214 nan 4.420 nan 0.000 0.274 301 P C 0.757 178.062 177.300 0.010 0.000 1.256 301 P CA -0.341 62.697 63.100 -0.104 0.000 0.795 301 P CB 0.657 32.260 31.700 -0.162 0.000 1.038 302 S N 0.256 115.952 115.700 -0.007 0.000 2.447 302 S HA -0.111 4.359 4.470 -0.000 0.000 0.233 302 S C 1.500 176.067 174.600 -0.054 0.000 1.006 302 S CA 0.935 59.129 58.200 -0.011 0.000 0.957 302 S CB -0.888 62.305 63.200 -0.011 0.000 0.773 302 S HN 0.628 nan 8.310 nan 0.000 0.507 303 N N 0.870 119.544 118.700 -0.044 0.000 2.244 303 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 303 N C 1.239 176.678 175.510 -0.119 0.000 1.016 303 N CA 1.278 54.284 53.050 -0.073 0.000 0.866 303 N CB -0.677 37.745 38.487 -0.108 0.000 0.980 303 N HN 0.470 nan 8.380 nan 0.000 0.430 304 Y N 0.369 120.633 120.300 -0.059 0.000 2.269 304 Y HA 0.161 4.711 4.550 -0.000 0.000 0.294 304 Y C 1.151 177.020 175.900 -0.052 0.000 1.120 304 Y CA 0.435 58.530 58.100 -0.008 0.000 1.159 304 Y CB 0.004 38.514 38.460 0.083 0.000 1.024 304 Y HN 0.133 nan 8.280 nan 0.000 0.532 305 C N 3.060 122.420 119.300 0.099 0.000 2.206 305 C HA 0.462 4.922 4.460 -0.000 0.000 0.324 305 C C -0.304 174.625 174.990 -0.103 0.000 1.120 305 C CA -0.923 58.095 59.018 0.000 0.000 1.546 305 C CB -2.584 25.167 27.740 0.018 0.000 2.023 305 C HN 0.541 nan 8.230 nan 0.000 0.448 306 N N 4.192 122.755 118.700 -0.228 0.000 2.653 306 N HA 0.665 5.405 4.740 -0.000 0.000 0.294 306 N C -2.536 172.815 175.510 -0.264 0.000 1.305 306 N CA -1.720 51.079 53.050 -0.419 0.000 0.827 306 N CB 0.608 38.393 38.487 -1.170 0.000 1.415 306 N HN 0.041 nan 8.380 nan 0.000 0.546 307 P HA -0.073 nan 4.420 nan 0.000 0.220 307 P C 0.941 178.232 177.300 -0.016 0.000 1.148 307 P CA 0.708 63.786 63.100 -0.036 0.000 0.803 307 P CB 0.218 31.955 31.700 0.062 0.000 0.782 308 V N 0.086 119.975 119.914 -0.041 0.000 2.346 308 V HA -0.169 3.951 4.120 -0.000 0.000 0.244 308 V C 2.531 178.621 176.094 -0.006 0.000 1.037 308 V CA 2.292 64.603 62.300 0.018 0.000 1.029 308 V CB -1.603 30.264 31.823 0.074 0.000 0.663 308 V HN 0.244 nan 8.190 nan 0.000 0.454 309 S N 0.507 116.175 115.700 -0.053 0.000 2.402 309 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 309 S C 1.961 176.557 174.600 -0.007 0.000 1.021 309 S CA 1.392 59.580 58.200 -0.021 0.000 0.974 309 S CB -0.510 62.673 63.200 -0.028 0.000 0.800 309 S HN 0.362 nan 8.310 nan 0.000 0.484 310 L N 3.055 124.263 121.223 -0.026 0.000 2.027 310 L HA -0.002 4.338 4.340 -0.000 0.000 0.206 310 L C 2.634 179.509 176.870 0.009 0.000 1.074 310 L CA 2.260 57.091 54.840 -0.015 0.000 0.745 310 L CB -1.257 40.785 42.059 -0.030 0.000 0.898 310 L HN 0.568 nan 8.230 nan 0.000 0.433 311 S N -1.042 114.668 115.700 0.017 0.000 2.402 311 S HA -0.129 4.341 4.470 -0.000 0.000 0.229 311 S C 1.808 176.426 174.600 0.029 0.000 1.021 311 S CA 0.915 59.136 58.200 0.035 0.000 0.974 311 S CB -0.829 62.408 63.200 0.061 0.000 0.800 311 S HN 0.521 nan 8.310 nan 0.000 0.484 312 N N 2.932 121.648 118.700 0.027 0.000 2.104 312 N HA 0.014 4.754 4.740 -0.000 0.000 0.190 312 N C 1.943 177.468 175.510 0.024 0.000 1.024 312 N CA 1.600 54.662 53.050 0.021 0.000 0.853 312 N CB -0.946 37.559 38.487 0.030 0.000 1.008 312 N HN 0.634 nan 8.380 nan 0.000 0.424 313 A N 0.840 123.688 122.820 0.047 0.000 1.930 313 A HA 0.098 4.417 4.320 -0.000 0.000 0.217 313 A C 2.361 180.011 177.584 0.109 0.000 1.175 313 A CA 1.703 53.796 52.037 0.094 0.000 0.627 313 A CB -0.705 18.347 19.000 0.086 0.000 0.815 313 A HN 0.311 nan 8.150 nan 0.000 0.443 314 A N -0.446 122.415 122.820 0.068 0.000 1.902 314 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 314 A C 2.214 179.770 177.584 -0.047 0.000 1.181 314 A CA 1.792 53.859 52.037 0.051 0.000 0.623 314 A CB -0.948 18.082 19.000 0.050 0.000 0.818 314 A HN 0.379 nan 8.150 nan 0.000 0.443 315 V N 0.210 120.045 119.914 -0.131 0.000 2.343 315 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 315 V C 2.560 178.453 176.094 -0.335 0.000 1.051 315 V CA 2.396 64.447 62.300 -0.415 0.000 1.036 315 V CB -0.738 30.851 31.823 -0.391 0.000 0.654 315 V HN 0.826 nan 8.190 nan 0.000 0.451 316 E N -0.063 120.061 120.200 -0.127 0.000 2.077 316 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 316 E C 2.197 178.779 176.600 -0.030 0.000 0.989 316 E CA 1.638 58.008 56.400 -0.050 0.000 0.800 316 E CB -0.177 29.550 29.700 0.045 0.000 0.746 316 E HN 0.453 nan 8.360 nan 0.000 0.452 317 L N 0.911 122.154 121.223 0.033 0.000 2.017 317 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 317 L C 2.349 179.202 176.870 -0.028 0.000 1.073 317 L CA 2.216 57.071 54.840 0.025 0.000 0.745 317 L CB -0.702 41.381 42.059 0.041 0.000 0.894 317 L HN 0.224 nan 8.230 nan 0.000 0.432 318 A N -1.244 121.542 122.820 -0.057 0.000 1.933 318 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 318 A C 2.186 179.788 177.584 0.031 0.000 1.175 318 A CA 1.879 53.913 52.037 -0.004 0.000 0.628 318 A CB -0.559 18.446 19.000 0.008 0.000 0.814 318 A HN 0.662 nan 8.150 nan 0.000 0.444 319 Q N -0.372 119.402 119.800 -0.043 0.000 2.079 319 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 319 Q C 2.078 178.073 176.000 -0.009 0.000 0.974 319 Q CA 1.681 57.492 55.803 0.014 0.000 0.840 319 Q CB -0.192 28.535 28.738 -0.019 0.000 0.898 319 Q HN 0.650 nan 8.270 nan 0.000 0.430 320 K N 0.206 120.573 120.400 -0.055 0.000 2.057 320 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 320 K C 1.006 177.583 176.600 -0.039 0.000 1.049 320 K CA 0.675 56.913 56.287 -0.082 0.000 0.931 320 K CB -0.091 32.310 32.500 -0.165 0.000 0.714 320 K HN 0.099 nan 8.250 nan 0.000 0.440 321 L N 0.330 121.546 121.223 -0.012 0.000 2.600 321 L HA 0.081 4.421 4.340 -0.000 0.000 0.221 321 L C 0.030 176.922 176.870 0.036 0.000 1.197 321 L CA -0.303 54.538 54.840 0.002 0.000 0.838 321 L CB 0.305 42.359 42.059 -0.009 0.000 1.474 321 L HN 0.049 nan 8.230 nan 0.000 0.514 322 N N 0.071 118.810 118.700 0.064 0.000 2.818 322 N HA 0.382 5.122 4.740 -0.000 0.000 0.301 322 N C -1.269 174.299 175.510 0.097 0.000 1.821 322 N CA -0.193 52.900 53.050 0.071 0.000 0.930 322 N CB 0.365 38.880 38.487 0.046 0.000 1.263 322 N HN 0.268 nan 8.380 nan 0.000 0.487 323 L N 0.141 121.446 121.223 0.137 0.000 2.357 323 L HA 0.348 4.688 4.340 -0.000 0.000 0.273 323 L C 0.752 177.740 176.870 0.195 0.000 1.080 323 L CA -0.832 54.111 54.840 0.171 0.000 0.803 323 L CB 0.964 43.138 42.059 0.192 0.000 1.174 323 L HN 0.151 nan 8.230 nan 0.000 0.443 324 E N 0.775 121.055 120.200 0.133 0.000 2.383 324 E HA 0.243 4.593 4.350 -0.000 0.000 0.264 324 E C -1.095 175.605 176.600 0.165 0.000 1.050 324 E CA -0.037 56.396 56.400 0.055 0.000 0.896 324 E CB 1.114 30.817 29.700 0.005 0.000 0.982 324 E HN 0.453 nan 8.360 nan 0.000 0.424 325 Y N -1.934 118.397 120.300 0.052 0.000 2.571 325 Y HA 0.704 5.253 4.550 -0.000 0.000 0.341 325 Y C -0.643 175.287 175.900 0.050 0.000 1.076 325 Y CA -1.464 56.679 58.100 0.073 0.000 1.029 325 Y CB 1.496 40.011 38.460 0.092 0.000 1.308 325 Y HN 0.533 nan 8.280 nan 0.000 0.461 326 K N 2.598 123.138 120.400 0.234 0.000 2.508 326 K HA 0.678 4.998 4.320 -0.000 0.000 0.260 326 K C -1.951 174.844 176.600 0.325 0.000 0.949 326 K CA -0.858 55.572 56.287 0.237 0.000 0.834 326 K CB 2.614 35.179 32.500 0.108 0.000 1.365 326 K HN 0.617 nan 8.250 nan 0.000 0.437 327 I N 3.055 123.799 120.570 0.290 0.000 2.362 327 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 327 I C -0.665 175.590 176.117 0.230 0.000 0.994 327 I CA -1.034 60.421 61.300 0.258 0.000 1.158 327 I CB 0.934 39.056 38.000 0.204 0.000 1.315 327 I HN 0.560 nan 8.210 nan 0.000 0.451 328 L N 5.899 127.280 121.223 0.263 0.000 2.292 328 L HA 0.638 4.978 4.340 -0.000 0.000 0.284 328 L C 0.905 177.888 176.870 0.188 0.000 1.065 328 L CA 0.162 55.119 54.840 0.194 0.000 0.806 328 L CB 1.137 43.273 42.059 0.130 0.000 1.175 328 L HN 0.701 nan 8.230 nan 0.000 0.431 329 G N 1.798 110.677 108.800 0.131 0.000 2.557 329 G HA2 0.461 4.421 3.960 -0.000 0.000 0.302 329 G HA3 0.461 4.421 3.960 -0.000 0.000 0.302 329 G C 0.896 175.839 174.900 0.071 0.000 1.311 329 G CA -0.593 44.570 45.100 0.105 0.000 1.030 329 G HN 0.366 nan 8.290 nan 0.000 0.509 330 V N 0.071 120.009 119.914 0.040 0.000 2.324 330 V HA -0.217 3.903 4.120 -0.000 0.000 0.250 330 V C 3.158 179.258 176.094 0.010 0.000 1.060 330 V CA 2.586 64.888 62.300 0.003 0.000 1.042 330 V CB -0.671 31.144 31.823 -0.013 0.000 0.650 330 V HN 0.653 nan 8.190 nan 0.000 0.450 331 K N -0.078 120.335 120.400 0.022 0.000 2.057 331 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 331 K C 2.054 178.670 176.600 0.026 0.000 1.049 331 K CA 1.990 58.289 56.287 0.021 0.000 0.931 331 K CB -0.462 32.052 32.500 0.024 0.000 0.714 331 K HN 0.756 nan 8.250 nan 0.000 0.440 332 E N 0.795 121.018 120.200 0.038 0.000 2.106 332 E HA 0.011 4.360 4.350 -0.000 0.000 0.192 332 E C 2.132 178.753 176.600 0.035 0.000 0.984 332 E CA 1.553 57.978 56.400 0.041 0.000 0.806 332 E CB -0.285 29.449 29.700 0.056 0.000 0.750 332 E HN 0.400 nan 8.360 nan 0.000 0.458 333 L N 0.736 121.981 121.223 0.036 0.000 2.141 333 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 333 L C 2.210 179.093 176.870 0.022 0.000 1.094 333 L CA 1.218 56.079 54.840 0.035 0.000 0.763 333 L CB -0.334 41.753 42.059 0.047 0.000 0.908 333 L HN 0.125 nan 8.230 nan 0.000 0.437 334 E N 0.214 120.420 120.200 0.011 0.000 2.051 334 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 334 E C 2.103 178.712 176.600 0.016 0.000 0.991 334 E CA 1.319 57.724 56.400 0.008 0.000 0.799 334 E CB -0.051 29.651 29.700 0.003 0.000 0.748 334 E HN 0.496 nan 8.360 nan 0.000 0.449 335 E N 0.466 120.677 120.200 0.019 0.000 2.118 335 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 335 E C 1.884 178.497 176.600 0.021 0.000 0.992 335 E CA 0.798 57.209 56.400 0.019 0.000 0.804 335 E CB -0.012 29.700 29.700 0.020 0.000 0.741 335 E HN 0.238 nan 8.360 nan 0.000 0.458 336 L N 0.069 121.308 121.223 0.027 0.000 2.554 336 L HA 0.046 4.386 4.340 -0.000 0.000 0.226 336 L C 0.322 177.214 176.870 0.035 0.000 1.137 336 L CA 0.234 55.092 54.840 0.031 0.000 0.863 336 L CB -0.082 42.002 42.059 0.041 0.000 0.985 336 L HN 0.020 nan 8.230 nan 0.000 0.451 337 K N -0.171 120.249 120.400 0.033 0.000 3.167 337 K HA -0.186 4.134 4.320 -0.000 0.000 0.272 337 K C 0.009 176.640 176.600 0.052 0.000 1.137 337 K CA 0.496 56.806 56.287 0.037 0.000 0.800 337 K CB -1.512 31.009 32.500 0.035 0.000 1.253 337 K HN 0.276 nan 8.250 nan 0.000 0.497 338 M N 0.420 120.058 119.600 0.062 0.000 3.596 338 M HA 0.047 4.527 4.480 -0.000 0.000 0.219 338 M C 1.673 178.022 176.300 0.081 0.000 1.471 338 M CA 0.366 55.726 55.300 0.101 0.000 1.644 338 M CB 0.276 32.980 32.600 0.174 0.000 1.083 338 M HN 0.411 nan 8.290 nan 0.000 0.579 339 G N 0.332 109.167 108.800 0.059 0.000 2.448 339 G HA2 -0.078 3.881 3.960 -0.000 0.000 0.218 339 G HA3 -0.078 3.881 3.960 -0.000 0.000 0.218 339 G C 1.484 176.405 174.900 0.035 0.000 1.135 339 G CA 0.935 46.057 45.100 0.037 0.000 0.784 339 G HN 0.661 nan 8.290 nan 0.000 0.543 340 A N 0.248 123.103 122.820 0.058 0.000 1.872 340 A HA 0.049 4.369 4.320 -0.000 0.000 0.214 340 A C 2.185 179.793 177.584 0.040 0.000 1.187 340 A CA 1.565 53.628 52.037 0.043 0.000 0.614 340 A CB -0.719 18.299 19.000 0.030 0.000 0.826 340 A HN 0.396 nan 8.150 nan 0.000 0.442 341 Y N 0.855 121.121 120.300 -0.057 0.000 2.128 341 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 341 Y C 1.872 177.730 175.900 -0.069 0.000 1.154 341 Y CA 1.673 59.743 58.100 -0.051 0.000 1.149 341 Y CB -0.692 37.777 38.460 0.016 0.000 0.976 341 Y HN 0.200 nan 8.280 nan 0.000 0.505 342 L N -0.755 120.335 121.223 -0.222 0.000 2.083 342 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 342 L C 2.568 179.303 176.870 -0.225 0.000 1.083 342 L CA 1.561 56.219 54.840 -0.305 0.000 0.752 342 L CB -0.714 41.234 42.059 -0.185 0.000 0.899 342 L HN 0.133 nan 8.230 nan 0.000 0.433 343 S N -0.700 114.883 115.700 -0.194 0.000 2.382 343 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 343 S C 2.022 176.290 174.600 -0.555 0.000 1.027 343 S CA 1.131 59.179 58.200 -0.254 0.000 0.991 343 S CB -0.138 62.947 63.200 -0.191 0.000 0.823 343 S HN 0.170 nan 8.310 nan 0.000 0.469 344 V N 1.285 120.841 119.914 -0.598 0.000 2.295 344 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 344 V C 2.456 178.383 176.094 -0.279 0.000 1.049 344 V CA 1.948 63.867 62.300 -0.636 0.000 1.024 344 V CB -1.207 30.439 31.823 -0.295 0.000 0.648 344 V HN 0.587 nan 8.190 nan 0.000 0.447 345 G N -1.051 107.633 108.800 -0.194 0.000 2.920 345 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.208 345 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.208 345 G C 1.498 176.360 174.900 -0.064 0.000 1.159 345 G CA 0.079 45.121 45.100 -0.097 0.000 0.784 345 G HN 0.451 nan 8.290 nan 0.000 0.535 346 K N 0.185 120.539 120.400 -0.076 0.000 2.113 346 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 346 K C 2.449 179.062 176.600 0.022 0.000 1.047 346 K CA 1.126 57.400 56.287 -0.021 0.000 0.928 346 K CB -0.162 32.344 32.500 0.010 0.000 0.716 346 K HN 0.256 nan 8.250 nan 0.000 0.446 347 G N 0.294 109.130 108.800 0.059 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 0.183 175.104 174.900 0.035 0.000 1.159 347 G CA -0.163 44.980 45.100 0.071 0.000 0.784 347 G HN 0.140 nan 8.290 nan 0.000 0.535 348 S N -0.028 115.686 115.700 0.024 0.000 2.578 348 S HA 0.385 4.855 4.470 -0.000 0.000 0.283 348 S C 1.640 176.197 174.600 -0.071 0.000 1.195 348 S CA -0.662 57.548 58.200 0.017 0.000 1.050 348 S CB 0.874 64.132 63.200 0.096 0.000 1.012 348 S HN 0.288 nan 8.310 nan 0.000 0.511 349 M N 2.668 122.137 119.600 -0.218 0.000 2.562 349 M HA 0.210 4.690 4.480 -0.000 0.000 0.257 349 M C -0.952 175.097 176.300 -0.418 0.000 1.099 349 M CA 0.553 55.642 55.300 -0.351 0.000 1.099 349 M CB -0.394 31.904 32.600 -0.503 0.000 1.427 349 M HN 0.513 nan 8.290 nan 0.000 0.489 350 Y N 2.080 122.382 120.300 0.003 0.000 2.328 350 Y HA 0.540 5.090 4.550 -0.000 0.000 0.337 350 Y C -2.280 173.622 175.900 0.003 0.000 1.008 350 Y CA -2.863 55.241 58.100 0.008 0.000 1.129 350 Y CB 0.217 38.688 38.460 0.017 0.000 1.185 350 Y HN 0.011 nan 8.280 nan 0.000 0.476 351 P HA 0.002 nan 4.420 nan 0.000 0.268 351 P C -0.691 176.655 177.300 0.076 0.000 1.205 351 P CA -0.193 62.948 63.100 0.068 0.000 0.771 351 P CB 0.583 32.318 31.700 0.059 0.000 0.858 352 N N 2.501 121.203 118.700 0.003 0.000 2.454 352 N HA 0.074 4.814 4.740 -0.000 0.000 0.254 352 N C -0.038 175.538 175.510 0.110 0.000 1.228 352 N CA 0.605 53.655 53.050 -0.001 0.000 0.900 352 N CB 0.069 38.371 38.487 -0.310 0.000 1.089 352 N HN 0.184 nan 8.380 nan 0.000 0.449 353 K N 2.002 122.529 120.400 0.213 0.000 2.545 353 K HA 0.273 4.592 4.320 -0.000 0.000 0.252 353 K C -1.232 175.549 176.600 0.302 0.000 0.948 353 K CA -0.508 55.915 56.287 0.226 0.000 0.827 353 K CB 1.395 33.983 32.500 0.146 0.000 1.128 353 K HN 0.416 nan 8.250 nan 0.000 0.429 354 F N 4.106 124.161 119.950 0.175 0.000 2.391 354 F HA 0.425 4.952 4.527 -0.000 0.000 0.359 354 F C 0.032 175.863 175.800 0.052 0.000 1.122 354 F CA -0.900 57.140 58.000 0.066 0.000 1.120 354 F CB 0.491 39.492 39.000 0.001 0.000 1.142 354 F HN 0.400 nan 8.300 nan 0.000 0.483 355 I N 6.347 126.833 120.570 -0.140 0.000 2.371 355 I HA 0.164 4.334 4.170 -0.000 0.000 0.290 355 I C -0.473 175.739 176.117 0.158 0.000 1.028 355 I CA -0.172 61.158 61.300 0.050 0.000 1.345 355 I CB 0.755 38.750 38.000 -0.008 0.000 1.407 355 I HN 0.595 nan 8.210 nan 0.000 0.501 356 H N 6.919 126.149 119.070 0.266 0.000 2.991 356 H HA 0.441 4.997 4.556 -0.000 0.000 0.304 356 H C -1.490 174.061 175.328 0.372 0.000 1.040 356 H CA -0.985 55.281 56.048 0.364 0.000 1.410 356 H CB 0.913 30.954 29.762 0.465 0.000 1.529 356 H HN 0.347 nan 8.280 nan 0.000 0.509 357 L N 3.850 125.463 121.223 0.650 0.000 2.331 357 L HA 0.449 4.789 4.340 -0.000 0.000 0.275 357 L C 0.110 177.388 176.870 0.681 0.000 1.022 357 L CA -0.393 54.774 54.840 0.545 0.000 0.812 357 L CB 1.913 44.207 42.059 0.391 0.000 1.257 357 L HN 0.654 nan 8.230 nan 0.000 0.435 358 T N 1.566 116.400 114.554 0.466 0.000 2.881 358 T HA 0.364 4.714 4.350 -0.000 0.000 0.290 358 T C -1.378 173.511 174.700 0.315 0.000 1.000 358 T CA -0.370 61.938 62.100 0.347 0.000 0.978 358 T CB 1.121 70.098 68.868 0.182 0.000 0.997 358 T HN 0.307 nan 8.240 nan 0.000 0.443 359 Y N 2.956 123.403 120.300 0.246 0.000 2.331 359 Y HA 0.634 5.184 4.550 -0.000 0.000 0.338 359 Y C -0.226 175.702 175.900 0.046 0.000 0.992 359 Y CA -0.715 57.494 58.100 0.180 0.000 1.121 359 Y CB 0.840 39.482 38.460 0.304 0.000 1.184 359 Y HN 0.444 nan 8.280 nan 0.000 0.469 360 K N 4.590 124.572 120.400 -0.696 0.000 2.443 360 K HA 0.447 4.767 4.320 -0.000 0.000 0.252 360 K C -0.851 175.329 176.600 -0.699 0.000 0.933 360 K CA -0.584 55.396 56.287 -0.511 0.000 0.792 360 K CB 1.489 33.845 32.500 -0.240 0.000 1.185 360 K HN 0.788 nan 8.250 nan 0.000 0.425 361 S N 1.386 116.838 115.700 -0.414 0.000 2.579 361 S HA -0.019 4.451 4.470 -0.000 0.000 0.275 361 S C 1.279 175.795 174.600 -0.139 0.000 1.345 361 S CA -0.487 57.597 58.200 -0.194 0.000 1.031 361 S CB 1.393 64.598 63.200 0.009 0.000 0.892 361 S HN 0.529 nan 8.310 nan 0.000 0.529 362 K N 1.630 121.982 120.400 -0.081 0.000 2.097 362 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 362 K C 1.552 178.132 176.600 -0.034 0.000 1.049 362 K CA 1.034 57.289 56.287 -0.054 0.000 0.933 362 K CB -0.897 31.586 32.500 -0.028 0.000 0.717 362 K HN 0.784 nan 8.250 nan 0.000 0.442 363 G N 0.316 109.104 108.800 -0.019 0.000 2.873 363 G HA2 0.262 4.222 3.960 -0.000 0.000 0.170 363 G HA3 0.262 4.222 3.960 -0.000 0.000 0.170 363 G C 0.111 175.002 174.900 -0.014 0.000 1.608 363 G CA 0.159 45.252 45.100 -0.012 0.000 1.084 363 G HN 0.544 nan 8.290 nan 0.000 0.563 364 D N -1.310 119.085 120.400 -0.009 0.000 2.424 364 D HA 0.425 5.065 4.640 -0.000 0.000 0.244 364 D C -0.190 176.106 176.300 -0.007 0.000 1.134 364 D CA -0.206 53.789 54.000 -0.009 0.000 0.881 364 D CB 1.127 41.924 40.800 -0.006 0.000 1.191 364 D HN 0.287 nan 8.370 nan 0.000 0.445 365 V N 2.968 122.876 119.914 -0.009 0.000 2.348 365 V HA 0.239 4.359 4.120 -0.000 0.000 0.270 365 V C 1.183 177.273 176.094 -0.006 0.000 1.037 365 V CA -0.341 61.955 62.300 -0.006 0.000 0.872 365 V CB 1.032 32.849 31.823 -0.010 0.000 1.002 365 V HN 0.735 nan 8.190 nan 0.000 0.464 366 K N 2.100 122.497 120.400 -0.005 0.000 2.308 366 K HA 0.127 4.447 4.320 -0.000 0.000 0.197 366 K C 0.502 177.088 176.600 -0.023 0.000 1.049 366 K CA 0.183 56.463 56.287 -0.012 0.000 0.991 366 K CB 0.622 33.117 32.500 -0.008 0.000 0.836 366 K HN 0.307 nan 8.250 nan 0.000 0.500 367 K N 1.407 121.797 120.400 -0.017 0.000 2.482 367 K HA 0.321 4.641 4.320 -0.000 0.000 0.251 367 K C -1.792 174.805 176.600 -0.007 0.000 0.936 367 K CA -0.752 55.516 56.287 -0.032 0.000 0.791 367 K CB 1.907 34.400 32.500 -0.012 0.000 1.213 367 K HN -0.028 nan 8.250 nan 0.000 0.428 368 K N 2.929 123.320 120.400 -0.014 0.000 2.307 368 K HA 0.571 4.891 4.320 -0.000 0.000 0.263 368 K C -0.624 176.027 176.600 0.084 0.000 0.973 368 K CA -0.457 55.857 56.287 0.045 0.000 0.846 368 K CB 1.322 33.860 32.500 0.063 0.000 1.100 368 K HN 0.482 nan 8.250 nan 0.000 0.438 369 I N 2.065 122.710 120.570 0.124 0.000 2.509 369 I HA 0.395 4.565 4.170 -0.000 0.000 0.293 369 I C -0.553 175.669 176.117 0.175 0.000 1.020 369 I CA -0.882 60.533 61.300 0.192 0.000 1.088 369 I CB 2.124 40.256 38.000 0.220 0.000 1.267 369 I HN 0.576 nan 8.210 nan 0.000 0.430 370 A N 7.541 130.481 122.820 0.200 0.000 2.288 370 A HA 0.794 5.114 4.320 -0.000 0.000 0.320 370 A C -0.805 176.856 177.584 0.127 0.000 1.217 370 A CA -0.438 51.697 52.037 0.163 0.000 0.840 370 A CB 0.502 19.600 19.000 0.164 0.000 1.179 370 A HN 0.676 nan 8.150 nan 0.000 0.504 371 L N 3.467 124.722 121.223 0.053 0.000 2.287 371 L HA 0.509 4.849 4.340 -0.000 0.000 0.287 371 L C -0.886 176.042 176.870 0.096 0.000 1.022 371 L CA -0.783 54.097 54.840 0.067 0.000 0.814 371 L CB 1.650 43.731 42.059 0.037 0.000 1.217 371 L HN 0.408 nan 8.230 nan 0.000 0.420 372 V N 2.240 122.213 119.914 0.099 0.000 2.409 372 V HA 0.623 4.743 4.120 -0.000 0.000 0.291 372 V C 0.467 176.595 176.094 0.055 0.000 1.020 372 V CA -0.503 61.840 62.300 0.072 0.000 0.848 372 V CB 1.586 33.472 31.823 0.105 0.000 0.990 372 V HN 0.850 nan 8.190 nan 0.000 0.430 373 G N 3.040 111.844 108.800 0.008 0.000 2.415 373 G HA2 0.501 4.461 3.960 -0.000 0.000 0.327 373 G HA3 0.501 4.461 3.960 -0.000 0.000 0.327 373 G C -0.596 174.276 174.900 -0.046 0.000 1.182 373 G CA -0.724 44.377 45.100 0.001 0.000 0.924 373 G HN 0.681 nan 8.290 nan 0.000 0.470 374 K N 1.236 121.620 120.400 -0.027 0.000 2.416 374 K HA 0.330 4.650 4.320 -0.000 0.000 0.283 374 K C 0.653 177.209 176.600 -0.073 0.000 1.037 374 K CA -0.034 56.222 56.287 -0.051 0.000 0.995 374 K CB 0.480 32.964 32.500 -0.026 0.000 0.938 374 K HN 0.447 nan 8.250 nan 0.000 0.475 375 G N 6.211 114.961 108.800 -0.083 0.000 4.912 375 G HA2 0.245 4.205 3.960 -0.000 0.000 0.307 375 G HA3 0.245 4.205 3.960 -0.000 0.000 0.307 375 G C -0.402 174.481 174.900 -0.027 0.000 1.381 375 G CA -0.472 44.587 45.100 -0.068 0.000 1.057 375 G HN 0.485 nan 8.290 nan 0.000 0.593 376 I N 2.623 123.178 120.570 -0.026 0.000 2.301 376 I HA 0.144 4.314 4.170 -0.000 0.000 0.292 376 I C 1.752 177.883 176.117 0.025 0.000 1.046 376 I CA -0.211 61.094 61.300 0.008 0.000 1.282 376 I CB 0.577 38.573 38.000 -0.007 0.000 1.409 376 I HN 0.262 nan 8.210 nan 0.000 0.484 377 T N 2.893 117.483 114.554 0.061 0.000 2.985 377 T HA 0.022 4.372 4.350 -0.000 0.000 0.266 377 T C 0.268 175.079 174.700 0.184 0.000 1.076 377 T CA 0.628 62.773 62.100 0.075 0.000 1.135 377 T CB 0.060 68.941 68.868 0.022 0.000 0.890 377 T HN 0.296 nan 8.240 nan 0.000 0.480 378 F N 1.170 121.133 119.950 0.022 0.000 2.588 378 F HA 0.520 5.047 4.527 -0.000 0.000 0.314 378 F C -2.104 173.723 175.800 0.044 0.000 1.134 378 F CA -1.846 56.174 58.000 0.033 0.000 0.961 378 F CB 2.098 41.117 39.000 0.032 0.000 1.239 378 F HN -0.148 nan 8.300 nan 0.000 0.448 379 D N 2.683 122.687 120.400 -0.660 0.000 2.454 379 D HA 0.219 4.859 4.640 -0.000 0.000 0.225 379 D C 0.670 176.540 176.300 -0.716 0.000 1.081 379 D CA 0.097 53.815 54.000 -0.470 0.000 0.864 379 D CB 1.389 42.038 40.800 -0.252 0.000 1.040 379 D HN 0.491 nan 8.370 nan 0.000 0.517 380 S N 2.035 117.535 115.700 -0.334 0.000 2.489 380 S HA 0.178 4.648 4.470 -0.000 0.000 0.228 380 S C 1.693 176.241 174.600 -0.087 0.000 0.995 380 S CA 0.601 58.730 58.200 -0.118 0.000 0.934 380 S CB 0.188 63.478 63.200 0.151 0.000 0.771 380 S HN 0.712 nan 8.310 nan 0.000 0.522 381 G N 0.649 109.407 108.800 -0.071 0.000 2.254 381 G HA2 0.170 4.130 3.960 -0.000 0.000 0.225 381 G HA3 0.170 4.130 3.960 -0.000 0.000 0.225 381 G C 1.135 176.044 174.900 0.016 0.000 1.003 381 G CA 0.265 45.350 45.100 -0.025 0.000 0.622 381 G HN 1.756 nan 8.290 nan 0.000 0.507 382 G N -0.588 108.224 108.800 0.020 0.000 2.569 382 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.259 382 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.259 382 G C 0.545 175.404 174.900 -0.069 0.000 1.263 382 G CA 0.651 45.762 45.100 0.019 0.000 0.928 382 G HN 1.089 nan 8.290 nan 0.000 0.572 383 Y N 1.130 121.416 120.300 -0.024 0.000 2.315 383 Y HA -0.058 4.492 4.550 -0.000 0.000 0.288 383 Y C 2.338 178.208 175.900 -0.049 0.000 1.154 383 Y CA 1.961 60.035 58.100 -0.042 0.000 1.229 383 Y CB -0.175 38.241 38.460 -0.073 0.000 0.980 383 Y HN 0.401 nan 8.280 nan 0.000 0.540 384 N N 0.972 119.704 118.700 0.054 0.000 3.303 384 N HA 0.130 4.870 4.740 -0.000 0.000 0.304 384 N C -0.856 174.651 175.510 -0.005 0.000 1.302 384 N CA -0.250 52.807 53.050 0.012 0.000 1.213 384 N CB -0.129 38.349 38.487 -0.015 0.000 1.481 384 N HN 0.049 nan 8.380 nan 0.000 0.546 385 L N 0.929 122.144 121.223 -0.012 0.000 2.559 385 L HA -0.054 4.286 4.340 -0.000 0.000 0.282 385 L C 0.260 177.119 176.870 -0.018 0.000 1.232 385 L CA 0.423 55.248 54.840 -0.025 0.000 0.885 385 L CB 0.363 42.403 42.059 -0.031 0.000 1.131 385 L HN 0.272 nan 8.230 nan 0.000 0.498 386 K N 5.333 125.719 120.400 -0.023 0.000 2.054 386 K HA 0.201 4.521 4.320 -0.000 0.000 0.242 386 K C 0.481 177.073 176.600 -0.013 0.000 1.157 386 K CA 0.570 56.843 56.287 -0.024 0.000 1.079 386 K CB -0.053 32.421 32.500 -0.043 0.000 1.331 386 K HN 0.759 nan 8.250 nan 0.000 0.317 387 A N 1.477 124.290 122.820 -0.011 0.000 2.358 387 A HA 0.285 4.605 4.320 -0.000 0.000 0.223 387 A C 0.771 178.350 177.584 -0.009 0.000 1.218 387 A CA -0.135 51.897 52.037 -0.008 0.000 0.942 387 A CB 0.516 19.512 19.000 -0.006 0.000 1.005 387 A HN 0.555 nan 8.150 nan 0.000 0.514 388 A N 1.240 124.053 122.820 -0.012 0.000 2.407 388 A HA 0.553 4.873 4.320 -0.000 0.000 0.248 388 A C -2.521 175.056 177.584 -0.012 0.000 1.082 388 A CA -0.983 51.046 52.037 -0.012 0.000 0.785 388 A CB -0.486 18.506 19.000 -0.015 0.000 1.020 388 A HN 0.191 nan 8.150 nan 0.000 0.489 389 P HA 0.315 nan 4.420 nan 0.000 0.268 389 P C 0.977 178.271 177.300 -0.009 0.000 1.204 389 P CA 1.644 64.738 63.100 -0.011 0.000 0.768 389 P CB 0.773 32.467 31.700 -0.010 0.000 0.842 390 G N 2.329 111.121 108.800 -0.013 0.000 2.179 390 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 390 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 390 G C 1.199 176.093 174.900 -0.009 0.000 0.977 390 G CA 0.595 45.689 45.100 -0.010 0.000 0.641 390 G HN 0.603 nan 8.290 nan 0.000 0.533 391 S N -0.170 115.523 115.700 -0.013 0.000 2.481 391 S HA 0.239 4.709 4.470 -0.000 0.000 0.231 391 S C 1.534 176.115 174.600 -0.031 0.000 0.996 391 S CA 1.230 59.421 58.200 -0.014 0.000 0.942 391 S CB -0.378 62.813 63.200 -0.015 0.000 0.768 391 S HN 1.298 nan 8.310 nan 0.000 0.520 392 M N -0.023 119.552 119.600 -0.043 0.000 2.353 392 M HA -0.155 4.325 4.480 -0.000 0.000 0.202 392 M C 0.632 176.878 176.300 -0.090 0.000 0.434 392 M CA 0.336 55.593 55.300 -0.072 0.000 0.477 392 M CB -1.868 30.678 32.600 -0.090 0.000 1.592 392 M HN 0.552 nan 8.290 nan 0.000 0.895 393 I N 1.406 121.944 120.570 -0.053 0.000 2.567 393 I HA -0.233 3.937 4.170 -0.000 0.000 0.257 393 I C 2.020 178.148 176.117 0.018 0.000 1.184 393 I CA 2.285 63.560 61.300 -0.041 0.000 1.451 393 I CB -0.013 38.000 38.000 0.023 0.000 1.089 393 I HN 0.542 nan 8.210 nan 0.000 0.441 394 D N 0.638 121.033 120.400 -0.009 0.000 2.312 394 D HA -0.212 4.428 4.640 -0.000 0.000 0.211 394 D C 1.941 178.165 176.300 -0.127 0.000 0.964 394 D CA 0.614 54.605 54.000 -0.015 0.000 0.877 394 D CB -0.318 40.452 40.800 -0.050 0.000 0.924 394 D HN 0.407 nan 8.370 nan 0.000 0.515 395 L N -0.442 120.634 121.223 -0.244 0.000 2.558 395 L HA 0.154 4.494 4.340 -0.000 0.000 0.225 395 L C 1.699 178.361 176.870 -0.347 0.000 1.128 395 L CA 0.445 54.975 54.840 -0.518 0.000 0.868 395 L CB -0.138 41.491 42.059 -0.717 0.000 1.006 395 L HN -0.195 nan 8.230 nan 0.000 0.454 396 M N -0.031 119.493 119.600 -0.125 0.000 2.659 396 M HA -0.028 4.452 4.480 -0.000 0.000 0.243 396 M C 1.764 178.110 176.300 0.077 0.000 1.111 396 M CA 0.566 55.814 55.300 -0.087 0.000 1.070 396 M CB -0.804 31.500 32.600 -0.494 0.000 1.525 396 M HN 0.412 nan 8.290 nan 0.000 0.517 397 K N 0.654 121.202 120.400 0.246 0.000 2.360 397 K HA -0.175 4.145 4.320 -0.000 0.000 0.201 397 K C 1.488 178.214 176.600 0.211 0.000 1.046 397 K CA 1.360 57.792 56.287 0.242 0.000 0.940 397 K CB -1.023 31.556 32.500 0.131 0.000 0.748 397 K HN 0.500 nan 8.250 nan 0.000 0.465 398 F N 0.299 120.211 119.950 -0.064 0.000 2.811 398 F HA 0.200 4.727 4.527 -0.000 0.000 0.301 398 F C 0.746 176.542 175.800 -0.008 0.000 1.151 398 F CA -0.541 57.448 58.000 -0.018 0.000 1.412 398 F CB 0.103 39.083 39.000 -0.033 0.000 1.113 398 F HN -0.136 nan 8.300 nan 0.000 0.579 399 D N 1.874 122.260 120.400 -0.024 0.000 2.363 399 D HA -0.034 4.606 4.640 -0.000 0.000 0.226 399 D C 1.375 177.574 176.300 -0.169 0.000 1.020 399 D CA 0.730 54.601 54.000 -0.215 0.000 0.892 399 D CB 0.055 40.810 40.800 -0.076 0.000 0.900 399 D HN 0.504 nan 8.370 nan 0.000 0.531 400 M N -2.618 116.914 119.600 -0.113 0.000 2.405 400 M HA 0.395 4.875 4.480 -0.000 0.000 0.292 400 M C 1.459 177.704 176.300 -0.091 0.000 1.111 400 M CA -0.164 55.088 55.300 -0.080 0.000 0.979 400 M CB 0.189 32.767 32.600 -0.037 0.000 1.426 400 M HN -0.326 nan 8.290 nan 0.000 0.509 401 S N 1.668 117.281 115.700 -0.146 0.000 2.392 401 S HA -0.109 4.361 4.470 -0.000 0.000 0.232 401 S C 1.978 176.540 174.600 -0.062 0.000 1.041 401 S CA 1.940 60.078 58.200 -0.104 0.000 1.026 401 S CB -0.868 62.227 63.200 -0.176 0.000 0.845 401 S HN 0.799 nan 8.310 nan 0.000 0.465 402 G N -0.060 108.695 108.800 -0.075 0.000 2.404 402 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.215 402 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.215 402 G C 1.737 176.632 174.900 -0.007 0.000 1.174 402 G CA 0.943 46.030 45.100 -0.022 0.000 0.780 402 G HN 0.607 nan 8.290 nan 0.000 0.537 403 C N 1.181 120.463 119.300 -0.031 0.000 2.413 403 C HA 0.103 4.563 4.460 -0.000 0.000 0.276 403 C C 3.417 178.407 174.990 -0.001 0.000 1.248 403 C CA 1.768 60.773 59.018 -0.022 0.000 1.742 403 C CB -1.099 26.612 27.740 -0.049 0.000 2.017 403 C HN 0.537 nan 8.230 nan 0.000 0.481 404 A N 0.452 123.257 122.820 -0.025 0.000 1.908 404 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 404 A C 2.521 180.109 177.584 0.008 0.000 1.181 404 A CA 2.472 54.486 52.037 -0.037 0.000 0.627 404 A CB -1.247 17.706 19.000 -0.079 0.000 0.818 404 A HN 0.934 nan 8.150 nan 0.000 0.445 405 A N -0.684 122.146 122.820 0.017 0.000 1.902 405 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 405 A C 2.229 179.856 177.584 0.073 0.000 1.181 405 A CA 1.792 53.849 52.037 0.033 0.000 0.623 405 A CB -0.918 18.107 19.000 0.041 0.000 0.818 405 A HN 0.408 nan 8.150 nan 0.000 0.443 406 V N 0.157 120.131 119.914 0.101 0.000 2.343 406 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 406 V C 2.550 178.751 176.094 0.178 0.000 1.051 406 V CA 1.908 64.322 62.300 0.191 0.000 1.036 406 V CB -0.739 31.200 31.823 0.194 0.000 0.654 406 V HN 0.566 nan 8.190 nan 0.000 0.451 407 L N 0.270 121.562 121.223 0.114 0.000 2.056 407 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 407 L C 2.699 179.630 176.870 0.101 0.000 1.078 407 L CA 1.693 56.589 54.840 0.093 0.000 0.749 407 L CB -1.257 40.925 42.059 0.206 0.000 0.901 407 L HN 0.456 nan 8.230 nan 0.000 0.433 408 G N -0.680 108.220 108.800 0.167 0.000 2.440 408 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.218 408 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.218 408 G C 1.834 176.786 174.900 0.087 0.000 1.154 408 G CA 0.957 46.142 45.100 0.142 0.000 0.767 408 G HN 0.492 nan 8.290 nan 0.000 0.552 409 C N 0.943 120.285 119.300 0.070 0.000 2.446 409 C HA 0.254 4.714 4.460 -0.000 0.000 0.277 409 C C 3.423 178.432 174.990 0.032 0.000 1.275 409 C CA 1.506 60.581 59.018 0.095 0.000 1.727 409 C CB -1.099 26.760 27.740 0.199 0.000 2.010 409 C HN 0.549 nan 8.230 nan 0.000 0.486 410 A N -0.937 121.728 122.820 -0.259 0.000 1.940 410 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 410 A C 2.032 179.407 177.584 -0.349 0.000 1.176 410 A CA 1.875 53.401 52.037 -0.852 0.000 0.631 410 A CB -1.220 16.943 19.000 -1.395 0.000 0.814 410 A HN 0.839 nan 8.150 nan 0.000 0.446 411 Y N 0.353 120.504 120.300 -0.248 0.000 2.128 411 Y HA -0.328 4.222 4.550 -0.000 0.000 0.284 411 Y C 2.559 178.437 175.900 -0.036 0.000 1.154 411 Y CA 1.832 59.847 58.100 -0.140 0.000 1.149 411 Y CB -0.810 37.562 38.460 -0.147 0.000 0.976 411 Y HN 0.385 nan 8.280 nan 0.000 0.505 412 C N -0.968 118.262 119.300 -0.117 0.000 2.432 412 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 412 C C 2.801 177.697 174.990 -0.155 0.000 1.249 412 C CA 1.015 59.980 59.018 -0.090 0.000 1.725 412 C CB -1.273 26.531 27.740 0.106 0.000 2.028 412 C HN 0.508 nan 8.230 nan 0.000 0.477 413 V N 1.444 121.271 119.914 -0.145 0.000 2.307 413 V HA -0.079 4.041 4.120 -0.000 0.000 0.245 413 V C 2.694 178.539 176.094 -0.415 0.000 1.045 413 V CA 2.420 64.574 62.300 -0.243 0.000 1.024 413 V CB -1.510 30.250 31.823 -0.103 0.000 0.651 413 V HN 0.645 nan 8.190 nan 0.000 0.449 414 G N -0.711 107.906 108.800 -0.305 0.000 2.448 414 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 414 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 414 G C 1.652 176.445 174.900 -0.178 0.000 1.127 414 G CA 1.518 46.517 45.100 -0.169 0.000 0.766 414 G HN 0.495 nan 8.290 nan 0.000 0.552 415 T N 1.128 115.490 114.554 -0.320 0.000 2.814 415 T HA 0.066 4.416 4.350 -0.000 0.000 0.254 415 T C 2.377 176.992 174.700 -0.141 0.000 1.037 415 T CA 0.549 62.481 62.100 -0.279 0.000 1.143 415 T CB -0.171 68.407 68.868 -0.484 0.000 0.866 415 T HN 0.140 nan 8.240 nan 0.000 0.431 416 L N 0.475 121.620 121.223 -0.130 0.000 2.291 416 L HA 0.110 4.450 4.340 -0.000 0.000 0.214 416 L C 0.510 177.347 176.870 -0.055 0.000 1.120 416 L CA 0.575 55.377 54.840 -0.065 0.000 0.799 416 L CB -0.547 41.497 42.059 -0.025 0.000 0.925 416 L HN 0.278 nan 8.230 nan 0.000 0.446 417 K N -0.250 120.086 120.400 -0.106 0.000 3.619 417 K HA -0.134 4.186 4.320 -0.000 0.000 0.275 417 K C -2.179 174.468 176.600 0.077 0.000 0.993 417 K CA -0.174 56.129 56.287 0.026 0.000 0.787 417 K CB -1.590 30.991 32.500 0.135 0.000 1.431 417 K HN 0.280 nan 8.250 nan 0.000 0.451 418 P HA 0.035 nan 4.420 nan 0.000 0.270 418 P C -0.025 177.380 177.300 0.175 0.000 1.223 418 P CA 0.217 63.348 63.100 0.051 0.000 0.785 418 P CB 0.718 32.413 31.700 -0.008 0.000 0.923 419 E N 0.554 120.818 120.200 0.107 0.000 2.254 419 E HA 0.172 4.522 4.350 -0.000 0.000 0.261 419 E C 0.242 176.891 176.600 0.080 0.000 1.051 419 E CA -0.692 55.765 56.400 0.096 0.000 0.902 419 E CB 0.258 29.988 29.700 0.050 0.000 1.168 419 E HN 0.362 nan 8.360 nan 0.000 0.423 420 N N -0.932 117.801 118.700 0.055 0.000 2.800 420 N HA -0.164 4.576 4.740 -0.000 0.000 0.250 420 N C -1.065 174.468 175.510 0.038 0.000 1.078 420 N CA 0.655 53.724 53.050 0.032 0.000 0.804 420 N CB -1.141 37.357 38.487 0.018 0.000 1.135 420 N HN 0.195 nan 8.380 nan 0.000 0.565 421 V N 0.133 120.093 119.914 0.077 0.000 2.789 421 V HA 0.478 4.598 4.120 -0.000 0.000 0.311 421 V C -0.718 175.425 176.094 0.081 0.000 1.073 421 V CA -0.720 61.631 62.300 0.085 0.000 0.921 421 V CB 2.436 34.324 31.823 0.108 0.000 1.009 421 V HN 0.179 nan 8.190 nan 0.000 0.426 422 E N 5.121 125.342 120.200 0.036 0.000 2.199 422 E HA 0.608 4.958 4.350 -0.000 0.000 0.265 422 E C -1.604 174.957 176.600 -0.065 0.000 0.882 422 E CA -0.594 55.792 56.400 -0.023 0.000 0.759 422 E CB 1.648 31.318 29.700 -0.050 0.000 1.148 422 E HN 0.651 nan 8.360 nan 0.000 0.412 423 I N 4.298 124.802 120.570 -0.111 0.000 2.436 423 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 423 I C -0.446 175.396 176.117 -0.459 0.000 1.010 423 I CA -0.799 60.343 61.300 -0.264 0.000 1.098 423 I CB 1.487 39.288 38.000 -0.333 0.000 1.266 423 I HN 0.452 nan 8.210 nan 0.000 0.434 424 H N 6.351 125.331 119.070 -0.149 0.000 2.488 424 H HA 0.390 4.946 4.556 -0.000 0.000 0.322 424 H C -1.179 174.066 175.328 -0.138 0.000 1.078 424 H CA -0.415 55.646 56.048 0.021 0.000 1.260 424 H CB 1.311 31.138 29.762 0.109 0.000 1.425 424 H HN 0.346 nan 8.280 nan 0.000 0.471 425 F N 3.814 123.948 119.950 0.307 0.000 2.361 425 F HA 0.334 4.861 4.527 -0.000 0.000 0.364 425 F C 0.101 175.990 175.800 0.149 0.000 1.117 425 F CA -0.551 57.567 58.000 0.197 0.000 1.071 425 F CB 0.957 40.060 39.000 0.173 0.000 1.188 425 F HN 0.162 nan 8.300 nan 0.000 0.464 426 L N 2.694 124.019 121.223 0.169 0.000 2.365 426 L HA 0.691 5.031 4.340 -0.000 0.000 0.273 426 L C -0.315 176.413 176.870 -0.238 0.000 1.000 426 L CA -0.703 54.106 54.840 -0.052 0.000 0.819 426 L CB 2.236 44.288 42.059 -0.011 0.000 1.284 426 L HN 0.536 nan 8.230 nan 0.000 0.418 427 S N 1.589 116.950 115.700 -0.566 0.000 2.603 427 S HA 0.652 5.122 4.470 -0.000 0.000 0.274 427 S C -0.691 173.346 174.600 -0.937 0.000 1.168 427 S CA -0.451 57.407 58.200 -0.570 0.000 0.963 427 S CB 1.646 64.690 63.200 -0.260 0.000 1.078 427 S HN 0.681 nan 8.310 nan 0.000 0.477 428 A N 4.700 126.987 122.820 -0.887 0.000 2.671 428 A HA 0.564 4.884 4.320 -0.000 0.000 0.306 428 A C -0.132 177.210 177.584 -0.403 0.000 1.473 428 A CA -0.304 51.155 52.037 -0.963 0.000 1.155 428 A CB -0.372 17.921 19.000 -1.178 0.000 1.123 428 A HN 0.756 nan 8.150 nan 0.000 0.545 429 V N 2.789 122.657 119.914 -0.076 0.000 2.465 429 V HA 0.495 4.615 4.120 -0.000 0.000 0.279 429 V C 0.530 176.769 176.094 0.242 0.000 1.045 429 V CA -0.104 62.231 62.300 0.058 0.000 0.938 429 V CB 0.111 31.947 31.823 0.022 0.000 0.986 429 V HN 1.202 nan 8.190 nan 0.000 0.467 430 C N 2.338 121.748 119.300 0.184 0.000 3.272 430 C HA 0.784 5.244 4.460 -0.000 0.000 0.363 430 C C -0.889 174.174 174.990 0.122 0.000 1.514 430 C CA -0.909 58.208 59.018 0.166 0.000 1.185 430 C CB 1.686 29.532 27.740 0.176 0.000 1.716 430 C HN 0.852 nan 8.230 nan 0.000 0.440 431 E N 0.832 121.110 120.200 0.130 0.000 2.234 431 E HA 0.434 4.784 4.350 -0.000 0.000 0.266 431 E C -1.533 175.149 176.600 0.136 0.000 0.877 431 E CA -0.243 56.253 56.400 0.160 0.000 0.758 431 E CB 1.451 31.296 29.700 0.241 0.000 1.170 431 E HN 0.641 nan 8.360 nan 0.000 0.415 432 N N 5.211 123.988 118.700 0.128 0.000 2.527 432 N HA 0.226 4.966 4.740 -0.000 0.000 0.236 432 N C -1.098 174.494 175.510 0.137 0.000 0.999 432 N CA -0.052 53.065 53.050 0.113 0.000 0.935 432 N CB 0.373 38.910 38.487 0.083 0.000 1.132 432 N HN 0.422 nan 8.380 nan 0.000 0.511 433 M N 1.429 121.107 119.600 0.130 0.000 2.755 433 M HA 0.471 4.951 4.480 -0.000 0.000 0.298 433 M C -0.717 175.597 176.300 0.023 0.000 1.251 433 M CA -1.045 54.316 55.300 0.101 0.000 0.817 433 M CB 1.540 34.200 32.600 0.099 0.000 1.760 433 M HN -0.068 nan 8.290 nan 0.000 0.473 434 V N 0.703 120.580 119.914 -0.061 0.000 2.370 434 V HA 0.705 4.825 4.120 -0.000 0.000 0.283 434 V C -0.181 175.831 176.094 -0.137 0.000 1.023 434 V CA -0.201 61.956 62.300 -0.239 0.000 0.857 434 V CB 1.367 32.981 31.823 -0.349 0.000 0.985 434 V HN 0.943 nan 8.190 nan 0.000 0.443 435 S N 3.041 118.701 115.700 -0.067 0.000 2.567 435 S HA 0.331 4.801 4.470 -0.000 0.000 0.270 435 S C 0.627 175.322 174.600 0.158 0.000 1.152 435 S CA -0.309 57.916 58.200 0.041 0.000 0.835 435 S CB 1.700 64.928 63.200 0.047 0.000 1.115 435 S HN 0.864 nan 8.310 nan 0.000 0.459 436 K N 1.828 122.297 120.400 0.115 0.000 2.281 436 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 436 K C 0.811 177.477 176.600 0.110 0.000 1.046 436 K CA 2.130 58.489 56.287 0.119 0.000 0.938 436 K CB -0.562 31.976 32.500 0.063 0.000 0.737 436 K HN 0.528 nan 8.250 nan 0.000 0.458 437 N N 0.499 119.259 118.700 0.099 0.000 2.398 437 N HA 0.030 4.770 4.740 -0.000 0.000 0.188 437 N C -0.600 174.987 175.510 0.129 0.000 1.122 437 N CA -0.224 52.876 53.050 0.084 0.000 0.866 437 N CB 0.493 39.008 38.487 0.046 0.000 0.970 437 N HN 0.064 nan 8.380 nan 0.000 0.462 438 S N 0.734 116.563 115.700 0.214 0.000 2.585 438 S HA 0.028 4.498 4.470 -0.000 0.000 0.273 438 S C -0.014 174.774 174.600 0.314 0.000 1.339 438 S CA -0.767 57.612 58.200 0.299 0.000 1.028 438 S CB 0.168 63.620 63.200 0.420 0.000 0.906 438 S HN 0.333 nan 8.310 nan 0.000 0.528 439 Y N 1.263 121.621 120.300 0.097 0.000 2.550 439 Y HA 0.419 4.969 4.550 -0.000 0.000 0.343 439 Y C 0.197 176.140 175.900 0.071 0.000 1.245 439 Y CA -0.822 57.314 58.100 0.059 0.000 1.462 439 Y CB 0.479 38.965 38.460 0.044 0.000 1.340 439 Y HN 0.455 nan 8.280 nan 0.000 0.604 440 R N 2.652 123.071 120.500 -0.134 0.000 2.803 440 R HA 0.424 4.764 4.340 -0.000 0.000 0.276 440 R C -2.816 173.294 176.300 -0.315 0.000 0.978 440 R CA -2.278 53.658 56.100 -0.273 0.000 0.939 440 R CB 1.556 31.704 30.300 -0.254 0.000 1.179 440 R HN 0.471 nan 8.270 nan 0.000 0.472 441 P HA -0.017 nan 4.420 nan 0.000 0.262 441 P C 0.461 177.676 177.300 -0.142 0.000 1.182 441 P CA 1.123 64.103 63.100 -0.199 0.000 0.761 441 P CB 0.627 32.245 31.700 -0.137 0.000 0.795 442 G N 2.183 110.923 108.800 -0.099 0.000 2.258 442 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.233 442 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.233 442 G C 0.008 174.882 174.900 -0.043 0.000 1.006 442 G CA -0.314 44.749 45.100 -0.063 0.000 0.620 442 G HN 0.500 nan 8.290 nan 0.000 0.511 443 D N 0.676 121.049 120.400 -0.044 0.000 2.472 443 D HA 0.401 5.041 4.640 -0.000 0.000 0.237 443 D C 0.749 177.080 176.300 0.051 0.000 1.141 443 D CA 0.440 54.445 54.000 0.009 0.000 0.875 443 D CB 0.690 41.524 40.800 0.056 0.000 1.192 443 D HN 0.377 nan 8.370 nan 0.000 0.450 444 I N 3.514 124.116 120.570 0.053 0.000 2.339 444 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 444 I C 0.261 176.432 176.117 0.091 0.000 0.994 444 I CA -0.637 60.711 61.300 0.079 0.000 1.191 444 I CB 0.687 38.729 38.000 0.071 0.000 1.343 444 I HN 0.190 nan 8.210 nan 0.000 0.458 445 I N 2.003 122.643 120.570 0.117 0.000 2.740 445 I HA 0.624 4.794 4.170 -0.000 0.000 0.303 445 I C -0.717 175.471 176.117 0.117 0.000 1.044 445 I CA -0.478 60.889 61.300 0.112 0.000 1.064 445 I CB 2.346 40.422 38.000 0.126 0.000 1.249 445 I HN 0.270 nan 8.210 nan 0.000 0.433 446 T N 3.882 118.494 114.554 0.097 0.000 2.772 446 T HA 0.650 5.000 4.350 -0.000 0.000 0.288 446 T C 0.236 174.998 174.700 0.104 0.000 0.994 446 T CA -0.392 61.770 62.100 0.102 0.000 0.951 446 T CB 1.304 70.218 68.868 0.077 0.000 0.933 446 T HN 0.829 nan 8.240 nan 0.000 0.447 447 A N 2.333 125.237 122.820 0.139 0.000 2.327 447 A HA 0.483 4.803 4.320 -0.000 0.000 0.255 447 A C 1.624 179.279 177.584 0.118 0.000 1.099 447 A CA -0.273 51.842 52.037 0.129 0.000 0.801 447 A CB 0.072 19.200 19.000 0.213 0.000 1.062 447 A HN 0.912 nan 8.150 nan 0.000 0.496 448 S N 0.141 115.901 115.700 0.100 0.000 2.515 448 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 448 S C 0.853 175.501 174.600 0.081 0.000 0.987 448 S CA 0.947 59.196 58.200 0.081 0.000 0.936 448 S CB -0.502 62.742 63.200 0.074 0.000 0.766 448 S HN 0.865 nan 8.310 nan 0.000 0.528 449 N N 0.999 119.769 118.700 0.117 0.000 2.314 449 N HA 0.260 5.000 4.740 -0.000 0.000 0.200 449 N C 1.169 176.709 175.510 0.051 0.000 1.135 449 N CA 0.477 53.572 53.050 0.076 0.000 0.835 449 N CB -0.314 38.218 38.487 0.075 0.000 0.989 449 N HN 0.515 nan 8.380 nan 0.000 0.478 450 G N 0.019 108.860 108.800 0.067 0.000 2.199 450 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.254 450 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.254 450 G C -0.219 174.716 174.900 0.059 0.000 0.982 450 G CA 0.067 45.197 45.100 0.050 0.000 0.632 450 G HN 0.456 nan 8.290 nan 0.000 0.529 451 K N 2.370 122.820 120.400 0.083 0.000 2.379 451 K HA 0.415 4.735 4.320 -0.000 0.000 0.284 451 K C 0.867 177.552 176.600 0.142 0.000 1.044 451 K CA 0.571 56.906 56.287 0.080 0.000 0.974 451 K CB 0.608 33.125 32.500 0.029 0.000 0.962 451 K HN 0.414 nan 8.250 nan 0.000 0.474 452 T N 0.584 115.205 114.554 0.112 0.000 2.897 452 T HA 0.503 4.853 4.350 -0.000 0.000 0.294 452 T C 0.231 175.036 174.700 0.175 0.000 1.004 452 T CA -0.676 61.504 62.100 0.133 0.000 1.106 452 T CB 0.519 69.449 68.868 0.103 0.000 0.949 452 T HN 0.354 nan 8.240 nan 0.000 0.520 453 I N 1.529 122.218 120.570 0.198 0.000 2.533 453 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 453 I C -0.067 176.161 176.117 0.186 0.000 1.056 453 I CA -0.782 60.669 61.300 0.253 0.000 1.057 453 I CB 2.354 40.564 38.000 0.350 0.000 1.240 453 I HN 0.752 nan 8.210 nan 0.000 0.423 454 E N 5.798 126.097 120.200 0.166 0.000 2.115 454 E HA 0.359 4.709 4.350 -0.000 0.000 0.282 454 E C -1.163 175.488 176.600 0.085 0.000 0.987 454 E CA -0.638 55.832 56.400 0.117 0.000 0.797 454 E CB 1.323 31.092 29.700 0.115 0.000 1.086 454 E HN 0.353 nan 8.360 nan 0.000 0.397 455 V N 4.829 124.780 119.914 0.062 0.000 2.470 455 V HA 0.156 4.276 4.120 -0.000 0.000 0.276 455 V C 1.143 177.218 176.094 -0.031 0.000 1.040 455 V CA 0.790 63.101 62.300 0.017 0.000 1.008 455 V CB 1.202 33.030 31.823 0.009 0.000 0.990 455 V HN 0.941 nan 8.190 nan 0.000 0.477 456 G N 3.882 112.657 108.800 -0.043 0.000 2.833 456 G HA2 0.072 4.032 3.960 -0.000 0.000 0.210 456 G HA3 0.072 4.032 3.960 -0.000 0.000 0.210 456 G C 0.455 175.314 174.900 -0.069 0.000 1.139 456 G CA 0.055 45.127 45.100 -0.046 0.000 0.771 456 G HN 0.601 nan 8.290 nan 0.000 0.535 457 N N 0.082 118.729 118.700 -0.087 0.000 2.578 457 N HA 0.051 4.791 4.740 -0.000 0.000 0.282 457 N C 1.004 176.453 175.510 -0.101 0.000 1.119 457 N CA 0.283 53.282 53.050 -0.086 0.000 0.948 457 N CB 1.307 39.759 38.487 -0.058 0.000 1.546 457 N HN -0.037 nan 8.380 nan 0.000 0.525 458 T N -0.838 113.620 114.554 -0.161 0.000 3.051 458 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 458 T C 0.954 175.687 174.700 0.055 0.000 1.127 458 T CA 0.959 62.938 62.100 -0.203 0.000 1.107 458 T CB 0.062 68.710 68.868 -0.367 0.000 0.898 458 T HN 0.360 nan 8.240 nan 0.000 0.517 459 D N 1.600 122.007 120.400 0.011 0.000 2.349 459 D HA 0.228 4.868 4.640 -0.000 0.000 0.224 459 D C 1.195 177.503 176.300 0.012 0.000 1.029 459 D CA 0.122 54.133 54.000 0.018 0.000 0.879 459 D CB -0.320 40.476 40.800 -0.007 0.000 0.906 459 D HN 0.539 nan 8.370 nan 0.000 0.528 460 A N 1.023 123.845 122.820 0.003 0.000 3.258 460 A HA 0.119 4.439 4.320 -0.000 0.000 0.275 460 A C 1.519 179.098 177.584 -0.008 0.000 1.452 460 A CA -0.314 51.705 52.037 -0.030 0.000 1.120 460 A CB -0.306 18.640 19.000 -0.090 0.000 1.107 460 A HN 0.189 nan 8.150 nan 0.000 0.651 461 E N 0.198 120.428 120.200 0.050 0.000 2.158 461 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 461 E C 1.572 178.180 176.600 0.013 0.000 0.982 461 E CA 1.343 57.788 56.400 0.074 0.000 0.823 461 E CB -0.878 28.889 29.700 0.111 0.000 0.766 461 E HN 0.370 nan 8.360 nan 0.000 0.468 462 G N 2.712 111.512 108.800 0.000 0.000 2.440 462 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.218 462 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.218 462 G C 1.897 176.795 174.900 -0.004 0.000 1.154 462 G CA 1.454 46.552 45.100 -0.003 0.000 0.767 462 G HN 0.477 nan 8.290 nan 0.000 0.552 463 R N 0.239 120.724 120.500 -0.025 0.000 2.115 463 R HA 0.140 4.480 4.340 -0.000 0.000 0.230 463 R C 2.307 178.643 176.300 0.061 0.000 1.111 463 R CA 1.022 57.132 56.100 0.015 0.000 0.976 463 R CB -0.634 29.627 30.300 -0.065 0.000 0.870 463 R HN 0.382 nan 8.270 nan 0.000 0.445 464 L N 1.794 123.006 121.223 -0.018 0.000 2.056 464 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 464 L C 2.861 179.726 176.870 -0.009 0.000 1.078 464 L CA 1.948 56.794 54.840 0.010 0.000 0.749 464 L CB -0.891 41.170 42.059 0.003 0.000 0.901 464 L HN 0.451 nan 8.230 nan 0.000 0.433 465 T N -1.954 112.602 114.554 0.003 0.000 2.821 465 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 465 T C 1.894 176.536 174.700 -0.097 0.000 1.046 465 T CA 0.810 62.902 62.100 -0.014 0.000 1.139 465 T CB -0.497 68.365 68.868 -0.009 0.000 0.871 465 T HN 0.190 nan 8.240 nan 0.000 0.454 466 L N 1.015 122.202 121.223 -0.061 0.000 2.083 466 L HA 0.036 4.376 4.340 -0.000 0.000 0.209 466 L C 3.370 180.187 176.870 -0.089 0.000 1.083 466 L CA 1.154 55.968 54.840 -0.043 0.000 0.752 466 L CB -0.833 41.237 42.059 0.019 0.000 0.899 466 L HN 0.399 nan 8.230 nan 0.000 0.433 467 A N -0.097 122.599 122.820 -0.206 0.000 1.883 467 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 467 A C 2.005 179.369 177.584 -0.366 0.000 1.186 467 A CA 2.136 53.816 52.037 -0.594 0.000 0.624 467 A CB -0.582 17.568 19.000 -1.417 0.000 0.822 467 A HN 0.354 nan 8.150 nan 0.000 0.444 468 D N -0.257 120.019 120.400 -0.206 0.000 2.144 468 D HA -0.037 4.603 4.640 -0.000 0.000 0.199 468 D C 2.235 178.567 176.300 0.053 0.000 0.984 468 D CA 1.433 55.412 54.000 -0.035 0.000 0.834 468 D CB -0.312 40.523 40.800 0.057 0.000 0.955 468 D HN 0.418 nan 8.370 nan 0.000 0.465 469 A N 0.586 123.437 122.820 0.052 0.000 1.969 469 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 469 A C 2.400 180.093 177.584 0.181 0.000 1.169 469 A CA 0.703 52.850 52.037 0.185 0.000 0.635 469 A CB -0.592 18.436 19.000 0.046 0.000 0.810 469 A HN 0.196 nan 8.150 nan 0.000 0.445 470 L N -0.662 120.615 121.223 0.091 0.000 2.056 470 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 470 L C 2.506 179.428 176.870 0.086 0.000 1.078 470 L CA 0.987 55.874 54.840 0.078 0.000 0.749 470 L CB -0.515 41.540 42.059 -0.006 0.000 0.901 470 L HN 0.242 nan 8.230 nan 0.000 0.433 471 V N -0.955 119.017 119.914 0.096 0.000 2.343 471 V HA -0.342 3.778 4.120 -0.000 0.000 0.247 471 V C 2.197 178.340 176.094 0.082 0.000 1.051 471 V CA 1.846 64.200 62.300 0.089 0.000 1.036 471 V CB -0.694 31.196 31.823 0.112 0.000 0.654 471 V HN 0.408 nan 8.190 nan 0.000 0.451 472 Y N 1.235 121.522 120.300 -0.022 0.000 2.181 472 Y HA -0.232 4.318 4.550 -0.000 0.000 0.288 472 Y C 2.399 178.267 175.900 -0.053 0.000 1.146 472 Y CA 1.692 59.751 58.100 -0.068 0.000 1.164 472 Y CB -0.341 38.029 38.460 -0.149 0.000 0.982 472 Y HN 0.168 nan 8.280 nan 0.000 0.515 473 A N 0.022 122.959 122.820 0.194 0.000 1.877 473 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 473 A C 2.167 179.749 177.584 -0.004 0.000 1.186 473 A CA 1.918 54.016 52.037 0.101 0.000 0.620 473 A CB -0.868 18.224 19.000 0.154 0.000 0.822 473 A HN 0.632 nan 8.150 nan 0.000 0.443 474 E N -0.179 120.025 120.200 0.007 0.000 2.106 474 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 474 E C 1.810 178.371 176.600 -0.065 0.000 0.984 474 E CA 1.139 57.530 56.400 -0.014 0.000 0.806 474 E CB -0.072 29.624 29.700 -0.008 0.000 0.750 474 E HN 0.598 nan 8.360 nan 0.000 0.458 475 K N 0.113 120.447 120.400 -0.111 0.000 2.360 475 K HA -0.081 4.239 4.320 -0.000 0.000 0.201 475 K C 1.836 178.320 176.600 -0.194 0.000 1.046 475 K CA 0.597 56.790 56.287 -0.156 0.000 0.945 475 K CB 0.023 32.398 32.500 -0.208 0.000 0.750 475 K HN 0.236 nan 8.250 nan 0.000 0.464 476 L N -0.157 120.928 121.223 -0.229 0.000 2.465 476 L HA 0.003 4.343 4.340 -0.000 0.000 0.224 476 L C 1.044 177.842 176.870 -0.119 0.000 1.145 476 L CA 0.523 55.221 54.840 -0.236 0.000 0.834 476 L CB -0.469 41.366 42.059 -0.374 0.000 0.944 476 L HN 0.387 nan 8.230 nan 0.000 0.451 477 G N 1.052 109.806 108.800 -0.077 0.000 2.225 477 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.264 477 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.264 477 G C 0.227 175.121 174.900 -0.009 0.000 1.060 477 G CA 0.224 45.302 45.100 -0.037 0.000 0.833 477 G HN 0.250 nan 8.290 nan 0.000 0.498 478 V N -3.394 116.525 119.914 0.007 0.000 3.214 478 V HA 0.656 4.776 4.120 -0.000 0.000 0.306 478 V C 1.135 177.222 176.094 -0.013 0.000 1.078 478 V CA 0.289 62.611 62.300 0.037 0.000 1.077 478 V CB 1.314 33.198 31.823 0.101 0.000 1.121 478 V HN 0.062 nan 8.190 nan 0.000 0.468 479 D N -0.544 119.806 120.400 -0.083 0.000 2.240 479 D HA 0.117 4.757 4.640 -0.000 0.000 0.206 479 D C -0.284 175.831 176.300 -0.307 0.000 0.963 479 D CA 1.570 55.407 54.000 -0.271 0.000 0.863 479 D CB 0.130 40.634 40.800 -0.494 0.000 0.973 479 D HN 0.658 nan 8.370 nan 0.000 0.501 480 Y N -0.314 120.067 120.300 0.135 0.000 2.492 480 Y HA 0.487 5.037 4.550 -0.000 0.000 0.346 480 Y C -0.177 175.832 175.900 0.181 0.000 0.997 480 Y CA -1.016 57.189 58.100 0.176 0.000 1.025 480 Y CB 1.824 40.439 38.460 0.259 0.000 1.263 480 Y HN -0.314 nan 8.280 nan 0.000 0.454 481 I N 3.539 124.336 120.570 0.379 0.000 2.410 481 I HA 0.517 4.687 4.170 -0.000 0.000 0.286 481 I C -1.121 175.145 176.117 0.249 0.000 1.009 481 I CA -0.939 60.554 61.300 0.323 0.000 1.111 481 I CB 1.573 39.800 38.000 0.377 0.000 1.262 481 I HN 0.225 nan 8.210 nan 0.000 0.443 482 V N 4.871 124.861 119.914 0.126 0.000 2.448 482 V HA 0.310 4.430 4.120 -0.000 0.000 0.295 482 V C -0.618 175.513 176.094 0.063 0.000 1.025 482 V CA -0.579 61.696 62.300 -0.042 0.000 0.859 482 V CB 1.906 33.566 31.823 -0.273 0.000 0.988 482 V HN 0.857 nan 8.190 nan 0.000 0.431 483 D N 3.992 124.461 120.400 0.115 0.000 2.198 483 D HA 0.680 5.319 4.640 -0.000 0.000 0.247 483 D C -0.618 175.759 176.300 0.128 0.000 1.010 483 D CA -0.552 53.560 54.000 0.186 0.000 0.880 483 D CB 2.425 43.429 40.800 0.340 0.000 1.209 483 D HN 0.509 nan 8.370 nan 0.000 0.451 484 I N 0.916 121.548 120.570 0.104 0.000 2.582 484 I HA 0.740 4.910 4.170 -0.000 0.000 0.292 484 I C -1.686 174.475 176.117 0.073 0.000 1.066 484 I CA -0.697 60.641 61.300 0.064 0.000 1.053 484 I CB 1.490 39.515 38.000 0.041 0.000 1.241 484 I HN 0.794 nan 8.210 nan 0.000 0.421 485 A N 3.352 126.208 122.820 0.059 0.000 2.555 485 A HA 0.482 4.802 4.320 -0.000 0.000 0.297 485 A C -0.406 177.174 177.584 -0.007 0.000 1.060 485 A CA -0.406 51.660 52.037 0.050 0.000 0.710 485 A CB 1.126 20.223 19.000 0.162 0.000 1.282 485 A HN 0.707 nan 8.150 nan 0.000 0.399 486 T N 1.373 115.858 114.554 -0.115 0.000 4.219 486 T HA 0.279 4.629 4.350 -0.000 0.000 0.263 486 T C 0.812 175.484 174.700 -0.047 0.000 1.217 486 T CA 0.048 62.044 62.100 -0.172 0.000 1.145 486 T CB -0.453 68.064 68.868 -0.585 0.000 1.298 486 T HN 0.591 nan 8.240 nan 0.000 0.999 487 L N 2.769 124.023 121.223 0.051 0.000 2.130 487 L HA 0.296 4.636 4.340 -0.000 0.000 0.200 487 L C 1.174 178.094 176.870 0.083 0.000 1.075 487 L CA 1.229 56.121 54.840 0.087 0.000 0.768 487 L CB -0.012 42.157 42.059 0.185 0.000 0.933 487 L HN 0.813 nan 8.230 nan 0.000 0.451 488 T N -4.243 110.377 114.554 0.110 0.000 2.881 488 T HA 0.523 4.873 4.350 -0.000 0.000 0.290 488 T C 0.808 175.591 174.700 0.138 0.000 1.000 488 T CA -0.308 61.856 62.100 0.107 0.000 0.978 488 T CB 1.403 70.334 68.868 0.104 0.000 0.997 488 T HN 0.133 nan 8.240 nan 0.000 0.443 489 G N 0.975 109.857 108.800 0.137 0.000 2.534 489 G HA2 0.135 4.095 3.960 -0.000 0.000 0.217 489 G HA3 0.135 4.095 3.960 -0.000 0.000 0.217 489 G C 1.586 176.619 174.900 0.221 0.000 1.128 489 G CA 0.462 45.664 45.100 0.170 0.000 0.784 489 G HN 1.134 nan 8.290 nan 0.000 0.542 490 A N 0.804 123.737 122.820 0.189 0.000 2.032 490 A HA -0.100 4.220 4.320 -0.000 0.000 0.221 490 A C 2.331 180.066 177.584 0.252 0.000 1.165 490 A CA 1.738 53.909 52.037 0.224 0.000 0.645 490 A CB -0.311 18.766 19.000 0.128 0.000 0.807 490 A HN 0.315 nan 8.150 nan 0.000 0.453 491 M N -0.619 119.101 119.600 0.200 0.000 2.213 491 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 491 M C 1.989 178.352 176.300 0.106 0.000 1.062 491 M CA 1.057 56.456 55.300 0.165 0.000 1.105 491 M CB -1.349 31.341 32.600 0.149 0.000 1.385 491 M HN 0.440 nan 8.290 nan 0.000 0.417 492 L N -1.699 119.574 121.223 0.083 0.000 2.131 492 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 492 L C 1.945 178.644 176.870 -0.285 0.000 1.092 492 L CA 1.223 55.994 54.840 -0.115 0.000 0.759 492 L CB -0.637 41.294 42.059 -0.214 0.000 0.903 492 L HN 0.235 nan 8.230 nan 0.000 0.435 493 Y N -1.306 118.995 120.300 0.002 0.000 2.523 493 Y HA -0.066 4.484 4.550 -0.000 0.000 0.279 493 Y C 2.683 178.577 175.900 -0.010 0.000 1.139 493 Y CA 0.719 58.813 58.100 -0.011 0.000 1.296 493 Y CB -0.027 38.430 38.460 -0.005 0.000 1.045 493 Y HN 0.224 nan 8.280 nan 0.000 0.538 494 S N -1.228 114.539 115.700 0.112 0.000 2.527 494 S HA 0.102 4.572 4.470 -0.000 0.000 0.225 494 S C 1.398 175.986 174.600 -0.020 0.000 1.046 494 S CA 0.293 58.534 58.200 0.069 0.000 0.929 494 S CB -0.407 62.866 63.200 0.121 0.000 0.851 494 S HN 0.325 nan 8.310 nan 0.000 0.565 495 L N 0.999 122.211 121.223 -0.019 0.000 2.701 495 L HA 0.419 4.759 4.340 -0.000 0.000 0.238 495 L C 1.486 178.293 176.870 -0.104 0.000 1.106 495 L CA 0.290 55.079 54.840 -0.086 0.000 0.898 495 L CB 0.016 42.076 42.059 0.001 0.000 1.188 495 L HN 0.700 nan 8.230 nan 0.000 0.508 496 G N 1.305 110.060 108.800 -0.075 0.000 2.525 496 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.248 496 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.248 496 G C 0.620 175.511 174.900 -0.015 0.000 1.238 496 G CA 0.306 45.355 45.100 -0.086 0.000 0.926 496 G HN 0.223 nan 8.290 nan 0.000 0.574 497 T N -2.912 111.649 114.554 0.011 0.000 3.060 497 T HA 0.450 4.800 4.350 -0.000 0.000 0.249 497 T C 2.143 176.903 174.700 0.100 0.000 1.079 497 T CA 1.624 63.781 62.100 0.094 0.000 1.013 497 T CB 0.427 69.389 68.868 0.157 0.000 0.975 497 T HN 0.624 nan 8.240 nan 0.000 0.518 498 S N 0.041 115.802 115.700 0.100 0.000 2.427 498 S HA 0.286 4.756 4.470 -0.000 0.000 0.224 498 S C -0.365 174.476 174.600 0.403 0.000 1.047 498 S CA 0.080 58.419 58.200 0.232 0.000 0.953 498 S CB -0.068 63.282 63.200 0.250 0.000 0.824 498 S HN 0.489 nan 8.310 nan 0.000 0.502 499 Y N 1.081 121.386 120.300 0.009 0.000 2.377 499 Y HA 0.719 5.269 4.550 -0.000 0.000 0.339 499 Y C 0.299 176.181 175.900 -0.030 0.000 1.011 499 Y CA -2.195 55.934 58.100 0.049 0.000 1.093 499 Y CB 0.612 39.113 38.460 0.068 0.000 1.201 499 Y HN 0.081 nan 8.280 nan 0.000 0.455 500 A N 1.673 124.532 122.820 0.065 0.000 2.304 500 A HA 0.697 5.017 4.320 -0.000 0.000 0.271 500 A C 0.502 178.147 177.584 0.102 0.000 1.091 500 A CA 0.050 52.063 52.037 -0.040 0.000 0.812 500 A CB 0.067 18.988 19.000 -0.132 0.000 1.056 500 A HN 0.879 nan 8.150 nan 0.000 0.489 501 G N -0.997 107.848 108.800 0.075 0.000 2.367 501 G HA2 0.525 4.485 3.960 -0.000 0.000 0.314 501 G HA3 0.525 4.485 3.960 -0.000 0.000 0.314 501 G C -0.870 173.991 174.900 -0.065 0.000 1.130 501 G CA -0.225 44.889 45.100 0.023 0.000 0.864 501 G HN 1.284 nan 8.290 nan 0.000 0.486 502 V N 2.205 122.013 119.914 -0.178 0.000 2.680 502 V HA 0.886 5.006 4.120 -0.000 0.000 0.309 502 V C -1.349 174.603 176.094 -0.237 0.000 1.052 502 V CA -0.959 61.251 62.300 -0.150 0.000 0.908 502 V CB 1.358 33.093 31.823 -0.147 0.000 1.001 502 V HN 0.566 nan 8.190 nan 0.000 0.431 503 F N 3.821 123.772 119.950 0.002 0.000 2.599 503 F HA 0.970 5.497 4.527 -0.000 0.000 0.311 503 F C 0.585 176.288 175.800 -0.161 0.000 1.076 503 F CA 0.105 58.165 58.000 0.100 0.000 0.937 503 F CB 2.612 41.712 39.000 0.166 0.000 1.282 503 F HN 0.852 nan 8.300 nan 0.000 0.460 504 G N 0.657 109.527 108.800 0.117 0.000 2.495 504 G HA2 0.279 4.239 3.960 -0.000 0.000 0.294 504 G HA3 0.279 4.239 3.960 -0.000 0.000 0.294 504 G C -1.347 173.661 174.900 0.180 0.000 1.397 504 G CA -0.901 44.103 45.100 -0.160 0.000 0.790 504 G HN 0.627 nan 8.290 nan 0.000 0.486 505 N N -0.374 118.500 118.700 0.291 0.000 2.214 505 N HA 0.113 4.853 4.740 -0.000 0.000 0.214 505 N C -0.089 175.535 175.510 0.192 0.000 1.132 505 N CA -0.375 52.862 53.050 0.312 0.000 0.856 505 N CB 0.602 39.328 38.487 0.399 0.000 1.020 505 N HN 0.441 nan 8.380 nan 0.000 0.509 506 N N 0.740 119.503 118.700 0.106 0.000 2.549 506 N HA 0.074 4.814 4.740 -0.000 0.000 0.290 506 N C -0.280 175.194 175.510 -0.059 0.000 1.122 506 N CA -0.093 52.992 53.050 0.058 0.000 0.885 506 N CB 1.517 40.066 38.487 0.102 0.000 1.455 506 N HN 0.030 nan 8.380 nan 0.000 0.521 507 E N 1.644 121.807 120.200 -0.061 0.000 2.110 507 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 507 E C 1.037 177.511 176.600 -0.211 0.000 0.988 507 E CA 1.085 57.369 56.400 -0.192 0.000 0.804 507 E CB 0.323 29.968 29.700 -0.092 0.000 0.745 507 E HN 0.705 nan 8.360 nan 0.000 0.458 508 E N 0.977 121.118 120.200 -0.098 0.000 2.051 508 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 508 E C 2.236 178.757 176.600 -0.131 0.000 0.991 508 E CA 0.774 57.127 56.400 -0.080 0.000 0.799 508 E CB -0.012 29.692 29.700 0.007 0.000 0.748 508 E HN 0.113 nan 8.360 nan 0.000 0.449 509 L N 1.188 122.330 121.223 -0.136 0.000 2.046 509 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 509 L C 2.180 178.865 176.870 -0.307 0.000 1.077 509 L CA 1.404 56.094 54.840 -0.249 0.000 0.747 509 L CB -0.439 41.492 42.059 -0.213 0.000 0.896 509 L HN 0.236 nan 8.230 nan 0.000 0.432 510 I N 0.234 120.581 120.570 -0.372 0.000 2.163 510 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 510 I C 2.182 178.020 176.117 -0.466 0.000 1.085 510 I CA 1.335 62.314 61.300 -0.536 0.000 1.347 510 I CB -1.475 35.977 38.000 -0.915 0.000 1.044 510 I HN 0.414 nan 8.210 nan 0.000 0.408 511 N N 1.289 119.753 118.700 -0.394 0.000 2.166 511 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 511 N C 1.782 177.185 175.510 -0.179 0.000 1.019 511 N CA 1.181 54.064 53.050 -0.278 0.000 0.856 511 N CB -0.256 38.102 38.487 -0.215 0.000 0.993 511 N HN 0.433 nan 8.380 nan 0.000 0.426 512 K N 0.429 120.746 120.400 -0.138 0.000 2.057 512 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 512 K C 1.884 178.493 176.600 0.014 0.000 1.049 512 K CA 0.703 56.975 56.287 -0.025 0.000 0.931 512 K CB 0.021 32.554 32.500 0.056 0.000 0.714 512 K HN 0.097 nan 8.250 nan 0.000 0.440 513 I N 1.311 121.805 120.570 -0.127 0.000 2.179 513 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 513 I C 2.225 178.252 176.117 -0.150 0.000 1.088 513 I CA 1.511 62.692 61.300 -0.197 0.000 1.357 513 I CB -1.038 36.753 38.000 -0.348 0.000 1.051 513 I HN 0.187 nan 8.210 nan 0.000 0.409 514 L N -0.006 121.107 121.223 -0.184 0.000 2.083 514 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 514 L C 2.687 179.493 176.870 -0.106 0.000 1.083 514 L CA 1.242 55.987 54.840 -0.160 0.000 0.752 514 L CB -0.576 41.359 42.059 -0.206 0.000 0.899 514 L HN 0.315 nan 8.230 nan 0.000 0.433 515 Q N -0.472 119.277 119.800 -0.086 0.000 2.050 515 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 515 Q C 2.386 178.368 176.000 -0.029 0.000 0.980 515 Q CA 1.909 57.681 55.803 -0.051 0.000 0.840 515 Q CB -0.120 28.595 28.738 -0.038 0.000 0.898 515 Q HN 0.400 nan 8.270 nan 0.000 0.424 516 S N 0.337 116.033 115.700 -0.007 0.000 2.423 516 S HA -0.145 4.325 4.470 -0.000 0.000 0.231 516 S C 1.944 176.526 174.600 -0.030 0.000 1.014 516 S CA 1.071 59.279 58.200 0.014 0.000 0.965 516 S CB -0.213 63.035 63.200 0.079 0.000 0.785 516 S HN 0.380 nan 8.310 nan 0.000 0.495 517 S N 1.242 116.905 115.700 -0.062 0.000 2.368 517 S HA -0.079 4.391 4.470 -0.000 0.000 0.224 517 S C 1.819 176.366 174.600 -0.089 0.000 1.029 517 S CA 1.147 59.295 58.200 -0.088 0.000 0.988 517 S CB -0.148 62.998 63.200 -0.089 0.000 0.838 517 S HN 0.256 nan 8.310 nan 0.000 0.462 518 K N 0.795 121.153 120.400 -0.070 0.000 2.002 518 K HA -0.052 4.268 4.320 -0.000 0.000 0.209 518 K C 2.521 179.092 176.600 -0.048 0.000 1.048 518 K CA 2.081 58.331 56.287 -0.061 0.000 0.930 518 K CB -0.886 31.589 32.500 -0.043 0.000 0.714 518 K HN 0.693 nan 8.250 nan 0.000 0.438 519 T N -1.981 112.561 114.554 -0.020 0.000 2.985 519 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 519 T C 1.889 176.615 174.700 0.042 0.000 1.076 519 T CA 1.246 63.355 62.100 0.015 0.000 1.135 519 T CB -0.318 68.569 68.868 0.032 0.000 0.890 519 T HN 0.188 nan 8.240 nan 0.000 0.480 520 S N 1.561 117.269 115.700 0.013 0.000 2.496 520 S HA 0.040 4.510 4.470 -0.000 0.000 0.224 520 S C 0.909 175.497 174.600 -0.019 0.000 0.996 520 S CA 0.330 58.544 58.200 0.023 0.000 0.927 520 S CB -0.659 62.505 63.200 -0.061 0.000 0.774 520 S HN 0.489 nan 8.310 nan 0.000 0.524 521 N N 1.578 120.210 118.700 -0.113 0.000 2.714 521 N HA -0.140 4.600 4.740 -0.000 0.000 0.250 521 N C -1.228 174.162 175.510 -0.201 0.000 1.117 521 N CA 1.206 54.103 53.050 -0.255 0.000 0.719 521 N CB -1.770 36.350 38.487 -0.611 0.000 1.081 521 N HN 0.763 nan 8.380 nan 0.000 0.557 522 E N 0.522 120.608 120.200 -0.190 0.000 2.102 522 E HA 0.251 4.601 4.350 -0.000 0.000 0.263 522 E C -2.392 174.143 176.600 -0.109 0.000 0.894 522 E CA -1.694 54.550 56.400 -0.260 0.000 0.746 522 E CB 1.416 30.701 29.700 -0.691 0.000 1.129 522 E HN 0.128 nan 8.360 nan 0.000 0.416 523 P HA 0.106 nan 4.420 nan 0.000 0.276 523 P C -0.458 176.799 177.300 -0.072 0.000 1.230 523 P CA -0.156 62.800 63.100 -0.239 0.000 0.776 523 P CB 1.195 32.500 31.700 -0.659 0.000 0.888 524 V N 3.852 123.716 119.914 -0.083 0.000 2.962 524 V HA 0.510 4.630 4.120 -0.000 0.000 0.313 524 V C -0.887 175.323 176.094 0.193 0.000 1.099 524 V CA -0.613 61.739 62.300 0.088 0.000 0.971 524 V CB 3.141 34.995 31.823 0.051 0.000 1.028 524 V HN 0.665 nan 8.190 nan 0.000 0.430 525 W N 2.778 124.108 121.300 0.052 0.000 2.839 525 W HA 0.391 5.051 4.660 -0.000 0.000 0.334 525 W C -1.568 174.994 176.519 0.072 0.000 1.064 525 W CA -0.843 56.566 57.345 0.106 0.000 1.236 525 W CB 2.002 31.581 29.460 0.198 0.000 1.405 525 W HN 0.743 nan 8.180 nan 0.000 0.478 526 W N 7.547 128.571 121.300 -0.460 0.000 2.368 526 W HA 0.443 5.103 4.660 -0.000 0.000 0.316 526 W C -1.273 175.079 176.519 -0.278 0.000 1.375 526 W CA -0.438 56.675 57.345 -0.386 0.000 1.261 526 W CB 0.068 29.286 29.460 -0.403 0.000 1.298 526 W HN 0.187 nan 8.180 nan 0.000 0.539 527 L N 9.191 130.240 121.223 -0.289 0.000 2.333 527 L HA 0.538 4.878 4.340 -0.000 0.000 0.269 527 L C -1.790 174.841 176.870 -0.398 0.000 1.010 527 L CA -2.252 52.304 54.840 -0.473 0.000 0.818 527 L CB 2.348 44.003 42.059 -0.673 0.000 1.306 527 L HN 0.270 nan 8.230 nan 0.000 0.430 528 P HA 0.280 nan 4.420 nan 0.000 0.288 528 P C -0.809 176.648 177.300 0.263 0.000 1.267 528 P CA -0.328 62.733 63.100 -0.067 0.000 0.815 528 P CB 1.298 32.910 31.700 -0.146 0.000 0.989 529 I N 4.191 124.936 120.570 0.292 0.000 2.294 529 I HA 0.207 4.377 4.170 -0.000 0.000 0.295 529 I C 0.734 176.921 176.117 0.117 0.000 1.098 529 I CA -0.396 61.074 61.300 0.283 0.000 1.277 529 I CB 0.031 38.225 38.000 0.325 0.000 1.434 529 I HN 0.134 nan 8.210 nan 0.000 0.498 530 I N 6.926 127.514 120.570 0.030 0.000 2.308 530 I HA 0.073 4.243 4.170 -0.000 0.000 0.293 530 I C 1.246 177.231 176.117 -0.220 0.000 1.078 530 I CA -0.187 60.995 61.300 -0.197 0.000 1.292 530 I CB 0.355 38.047 38.000 -0.513 0.000 1.423 530 I HN 0.556 nan 8.210 nan 0.000 0.493 531 N N 4.345 122.978 118.700 -0.113 0.000 2.309 531 N HA -0.190 4.550 4.740 -0.000 0.000 0.182 531 N C 1.606 177.070 175.510 -0.076 0.000 1.018 531 N CA 0.851 53.869 53.050 -0.053 0.000 0.876 531 N CB 0.043 38.522 38.487 -0.013 0.000 0.972 531 N HN 0.601 nan 8.380 nan 0.000 0.434 532 E N -0.022 120.080 120.200 -0.163 0.000 2.219 532 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 532 E C 0.668 177.290 176.600 0.036 0.000 0.998 532 E CA 1.073 57.411 56.400 -0.103 0.000 0.818 532 E CB -0.009 29.600 29.700 -0.152 0.000 0.741 532 E HN 0.383 nan 8.360 nan 0.000 0.477 533 Y N -0.346 119.982 120.300 0.047 0.000 2.546 533 Y HA 0.066 4.616 4.550 -0.000 0.000 0.287 533 Y C 2.055 177.985 175.900 0.050 0.000 1.158 533 Y CA 0.517 58.646 58.100 0.048 0.000 1.307 533 Y CB -0.423 38.071 38.460 0.056 0.000 1.036 533 Y HN 0.006 nan 8.280 nan 0.000 0.532 534 R N 1.585 122.181 120.500 0.160 0.000 2.096 534 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 534 R C 2.213 178.570 176.300 0.094 0.000 1.127 534 R CA 1.449 57.617 56.100 0.113 0.000 0.968 534 R CB -0.826 29.513 30.300 0.065 0.000 0.861 534 R HN 0.189 nan 8.270 nan 0.000 0.440 535 A N -0.393 122.477 122.820 0.084 0.000 2.032 535 A HA -0.184 4.136 4.320 -0.000 0.000 0.221 535 A C 2.033 179.659 177.584 0.069 0.000 1.165 535 A CA 2.084 54.160 52.037 0.064 0.000 0.645 535 A CB -1.181 17.853 19.000 0.057 0.000 0.807 535 A HN 0.642 nan 8.150 nan 0.000 0.453 536 T N -2.521 112.087 114.554 0.090 0.000 3.160 536 T HA 0.212 4.561 4.350 -0.000 0.000 0.257 536 T C 1.152 175.896 174.700 0.073 0.000 1.147 536 T CA 0.792 62.934 62.100 0.070 0.000 1.064 536 T CB -0.358 68.545 68.868 0.058 0.000 0.949 536 T HN 0.336 nan 8.240 nan 0.000 0.526 537 L N 0.511 121.790 121.223 0.094 0.000 2.628 537 L HA 0.337 4.676 4.340 -0.000 0.000 0.229 537 L C 0.275 177.200 176.870 0.092 0.000 1.137 537 L CA -0.506 54.402 54.840 0.113 0.000 0.909 537 L CB -0.388 41.772 42.059 0.169 0.000 1.137 537 L HN 0.099 nan 8.230 nan 0.000 0.470 538 N N 1.074 119.812 118.700 0.062 0.000 2.475 538 N HA 0.039 4.779 4.740 -0.000 0.000 0.267 538 N C -0.086 175.447 175.510 0.039 0.000 1.169 538 N CA 0.298 53.373 53.050 0.041 0.000 0.947 538 N CB 1.298 39.799 38.487 0.022 0.000 1.061 538 N HN -0.045 nan 8.380 nan 0.000 0.466 539 S N 1.233 116.957 115.700 0.040 0.000 2.509 539 S HA 0.249 4.719 4.470 -0.000 0.000 0.297 539 S C 1.167 175.761 174.600 -0.010 0.000 1.118 539 S CA -0.672 57.556 58.200 0.047 0.000 1.074 539 S CB 1.316 64.570 63.200 0.090 0.000 1.038 539 S HN 0.509 nan 8.310 nan 0.000 0.498 540 K N 3.110 123.481 120.400 -0.047 0.000 2.097 540 K HA 0.008 4.328 4.320 -0.000 0.000 0.205 540 K C 0.751 177.096 176.600 -0.424 0.000 1.050 540 K CA 1.995 58.133 56.287 -0.249 0.000 0.938 540 K CB -0.378 31.933 32.500 -0.314 0.000 0.718 540 K HN 0.776 nan 8.250 nan 0.000 0.442 541 Y N -0.880 119.433 120.300 0.022 0.000 2.506 541 Y HA 0.444 4.994 4.550 -0.000 0.000 0.287 541 Y C 0.968 176.886 175.900 0.029 0.000 1.147 541 Y CA 0.149 58.262 58.100 0.022 0.000 1.241 541 Y CB -0.258 38.214 38.460 0.020 0.000 1.279 541 Y HN 0.021 nan 8.280 nan 0.000 0.527 542 A N 0.206 123.133 122.820 0.178 0.000 2.257 542 A HA 0.195 4.515 4.320 -0.000 0.000 0.289 542 A C 0.735 178.371 177.584 0.086 0.000 1.095 542 A CA -0.103 52.012 52.037 0.130 0.000 0.836 542 A CB 0.077 19.163 19.000 0.143 0.000 1.111 542 A HN 0.279 nan 8.150 nan 0.000 0.497 543 D N -0.722 119.725 120.400 0.078 0.000 2.182 543 D HA -0.018 4.622 4.640 -0.000 0.000 0.201 543 D C 0.322 176.654 176.300 0.052 0.000 0.986 543 D CA 1.840 55.867 54.000 0.045 0.000 0.847 543 D CB 0.014 40.830 40.800 0.027 0.000 0.942 543 D HN 0.440 nan 8.370 nan 0.000 0.467 544 I N -0.492 120.143 120.570 0.108 0.000 2.828 544 I HA 0.103 4.272 4.170 -0.000 0.000 0.295 544 I C -1.518 174.726 176.117 0.211 0.000 1.459 544 I CA -0.762 60.626 61.300 0.146 0.000 1.015 544 I CB 1.802 39.885 38.000 0.138 0.000 1.345 544 I HN -0.342 nan 8.210 nan 0.000 0.449 545 N N 5.280 124.095 118.700 0.191 0.000 2.529 545 N HA 0.131 4.871 4.740 -0.000 0.000 0.278 545 N C 0.383 176.021 175.510 0.214 0.000 1.146 545 N CA -0.146 53.006 53.050 0.170 0.000 0.980 545 N CB 1.585 40.135 38.487 0.106 0.000 1.124 545 N HN 0.670 nan 8.380 nan 0.000 0.458 546 Q N 1.803 121.637 119.800 0.056 0.000 2.050 546 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 546 Q C 0.333 176.177 176.000 -0.259 0.000 0.980 546 Q CA 1.244 56.874 55.803 -0.289 0.000 0.840 546 Q CB 0.159 28.763 28.738 -0.224 0.000 0.898 546 Q HN 0.758 nan 8.270 nan 0.000 0.424 547 I N -3.238 117.276 120.570 -0.093 0.000 3.067 547 I HA 0.484 4.654 4.170 -0.000 0.000 0.312 547 I C -0.461 175.653 176.117 -0.005 0.000 1.073 547 I CA -1.209 60.053 61.300 -0.064 0.000 1.016 547 I CB 2.056 40.016 38.000 -0.067 0.000 1.227 547 I HN -0.230 nan 8.210 nan 0.000 0.456 548 S N 0.944 116.640 115.700 -0.006 0.000 2.525 548 S HA 0.262 4.732 4.470 -0.000 0.000 0.278 548 S C 0.951 175.540 174.600 -0.018 0.000 1.234 548 S CA 0.000 58.199 58.200 -0.001 0.000 1.058 548 S CB 0.951 64.140 63.200 -0.018 0.000 0.983 548 S HN 0.850 nan 8.310 nan 0.000 0.495 549 S N 2.904 118.597 115.700 -0.011 0.000 2.524 549 S HA -0.002 4.468 4.470 -0.000 0.000 0.216 549 S C 1.533 176.115 174.600 -0.029 0.000 0.987 549 S CA 0.714 58.903 58.200 -0.018 0.000 0.909 549 S CB -0.205 62.990 63.200 -0.008 0.000 0.781 549 S HN 0.777 nan 8.310 nan 0.000 0.521 550 S N 0.191 115.872 115.700 -0.033 0.000 2.514 550 S HA 0.331 4.801 4.470 -0.000 0.000 0.223 550 S C 0.332 174.878 174.600 -0.090 0.000 1.046 550 S CA -0.177 57.994 58.200 -0.047 0.000 0.914 550 S CB -0.196 62.987 63.200 -0.029 0.000 0.807 550 S HN 0.239 nan 8.310 nan 0.000 0.497 551 V N 3.380 123.218 119.914 -0.127 0.000 2.407 551 V HA 0.408 4.528 4.120 -0.000 0.000 0.278 551 V C 0.553 176.534 176.094 -0.189 0.000 1.037 551 V CA -0.587 61.570 62.300 -0.239 0.000 0.900 551 V CB 1.608 33.189 31.823 -0.403 0.000 0.983 551 V HN 0.252 nan 8.190 nan 0.000 0.459 552 K N 3.048 123.338 120.400 -0.183 0.000 2.426 552 K HA 0.224 4.544 4.320 -0.000 0.000 0.193 552 K C 1.078 177.618 176.600 -0.101 0.000 1.028 552 K CA 0.430 56.643 56.287 -0.124 0.000 1.047 552 K CB 0.265 32.700 32.500 -0.109 0.000 0.821 552 K HN 0.680 nan 8.250 nan 0.000 0.513 553 A N 2.432 125.171 122.820 -0.136 0.000 3.026 553 A HA 0.079 4.399 4.320 -0.000 0.000 0.272 553 A C 1.444 179.030 177.584 0.004 0.000 1.782 553 A CA 0.098 52.113 52.037 -0.036 0.000 1.451 553 A CB -0.602 18.397 19.000 -0.001 0.000 1.081 553 A HN 0.264 nan 8.150 nan 0.000 0.611 554 S N 0.395 116.099 115.700 0.007 0.000 2.423 554 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 554 S C 1.719 176.340 174.600 0.035 0.000 1.014 554 S CA 1.544 59.751 58.200 0.011 0.000 0.965 554 S CB -0.312 62.888 63.200 -0.000 0.000 0.785 554 S HN 0.564 nan 8.310 nan 0.000 0.495 555 S N 1.889 117.633 115.700 0.074 0.000 2.406 555 S HA 0.185 4.655 4.470 -0.000 0.000 0.228 555 S C 1.734 176.237 174.600 -0.162 0.000 1.020 555 S CA 1.089 59.312 58.200 0.037 0.000 0.965 555 S CB -0.427 62.908 63.200 0.226 0.000 0.798 555 S HN 0.537 nan 8.310 nan 0.000 0.488 556 I N 0.980 121.570 120.570 0.034 0.000 2.277 556 I HA -0.076 4.094 4.170 -0.000 0.000 0.243 556 I C 2.152 178.331 176.117 0.103 0.000 1.094 556 I CA 0.710 62.067 61.300 0.096 0.000 1.393 556 I CB -0.475 37.737 38.000 0.353 0.000 1.078 556 I HN 0.133 nan 8.210 nan 0.000 0.417 557 V N 1.449 121.436 119.914 0.121 0.000 2.332 557 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 557 V C 2.789 178.951 176.094 0.113 0.000 1.055 557 V CA 2.118 64.495 62.300 0.127 0.000 1.038 557 V CB -1.039 30.823 31.823 0.066 0.000 0.651 557 V HN 0.493 nan 8.190 nan 0.000 0.450 558 A N -0.497 122.351 122.820 0.048 0.000 1.933 558 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 558 A C 2.478 180.106 177.584 0.074 0.000 1.175 558 A CA 2.275 54.344 52.037 0.053 0.000 0.628 558 A CB -0.657 18.341 19.000 -0.002 0.000 0.814 558 A HN 0.521 nan 8.150 nan 0.000 0.444 559 S N -0.239 115.445 115.700 -0.026 0.000 2.368 559 S HA -0.069 4.401 4.470 -0.000 0.000 0.224 559 S C 1.819 176.551 174.600 0.221 0.000 1.029 559 S CA 1.315 59.553 58.200 0.062 0.000 0.988 559 S CB -0.425 62.710 63.200 -0.109 0.000 0.838 559 S HN 0.505 nan 8.310 nan 0.000 0.462 560 L N 0.043 121.375 121.223 0.182 0.000 2.046 560 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 560 L C 2.200 179.155 176.870 0.140 0.000 1.077 560 L CA 1.398 56.339 54.840 0.169 0.000 0.747 560 L CB -0.453 41.711 42.059 0.175 0.000 0.896 560 L HN 0.283 nan 8.230 nan 0.000 0.432 561 F N 0.475 120.465 119.950 0.066 0.000 2.069 561 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 561 F C 2.236 178.120 175.800 0.140 0.000 1.113 561 F CA 1.683 59.744 58.000 0.101 0.000 1.214 561 F CB -0.138 38.924 39.000 0.103 0.000 0.978 561 F HN -0.123 nan 8.300 nan 0.000 0.474 562 L N 0.356 121.675 121.223 0.160 0.000 2.083 562 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 562 L C 2.474 179.133 176.870 -0.352 0.000 1.083 562 L CA 1.743 56.581 54.840 -0.003 0.000 0.752 562 L CB -0.772 41.320 42.059 0.056 0.000 0.899 562 L HN 0.162 nan 8.230 nan 0.000 0.433 563 K N 0.121 120.286 120.400 -0.391 0.000 2.280 563 K HA -0.173 4.146 4.320 -0.000 0.000 0.202 563 K C 1.724 178.062 176.600 -0.437 0.000 1.047 563 K CA 0.965 56.915 56.287 -0.563 0.000 0.942 563 K CB 0.161 32.576 32.500 -0.142 0.000 0.739 563 K HN 0.236 nan 8.250 nan 0.000 0.457 564 E N -0.277 119.648 120.200 -0.458 0.000 2.418 564 E HA -0.120 4.230 4.350 -0.000 0.000 0.197 564 E C 0.727 176.766 176.600 -0.934 0.000 1.026 564 E CA 0.755 56.761 56.400 -0.658 0.000 0.862 564 E CB 0.058 29.272 29.700 -0.810 0.000 0.799 564 E HN 0.383 nan 8.360 nan 0.000 0.518 565 F N -0.107 119.588 119.950 -0.425 0.000 2.664 565 F HA 0.113 4.640 4.527 -0.000 0.000 0.303 565 F C 0.468 176.082 175.800 -0.310 0.000 1.092 565 F CA -0.083 57.716 58.000 -0.335 0.000 1.305 565 F CB 0.828 39.639 39.000 -0.313 0.000 1.054 565 F HN -0.315 nan 8.300 nan 0.000 0.565 566 V N 0.089 119.823 119.914 -0.300 0.000 2.376 566 V HA 0.124 4.244 4.120 -0.000 0.000 0.287 566 V C 0.372 176.360 176.094 -0.177 0.000 1.015 566 V CA -0.331 61.822 62.300 -0.244 0.000 0.834 566 V CB 1.317 32.907 31.823 -0.388 0.000 1.001 566 V HN 0.049 nan 8.190 nan 0.000 0.428 567 Q N 2.392 122.124 119.800 -0.113 0.000 2.089 567 Q HA 0.063 4.403 4.340 -0.000 0.000 0.195 567 Q C 1.208 177.179 176.000 -0.048 0.000 0.963 567 Q CA 1.261 57.010 55.803 -0.091 0.000 0.834 567 Q CB 0.012 28.705 28.738 -0.075 0.000 0.906 567 Q HN 0.817 nan 8.270 nan 0.000 0.452 568 N N -0.380 118.307 118.700 -0.022 0.000 2.527 568 N HA 0.136 4.876 4.740 -0.000 0.000 0.279 568 N C -1.676 173.852 175.510 0.029 0.000 1.571 568 N CA 0.104 53.156 53.050 0.003 0.000 0.858 568 N CB 1.181 39.664 38.487 -0.007 0.000 1.422 568 N HN 0.180 nan 8.380 nan 0.000 0.491 569 T N -0.269 114.321 114.554 0.059 0.000 2.893 569 T HA 0.678 5.028 4.350 -0.000 0.000 0.293 569 T C -0.325 174.486 174.700 0.185 0.000 1.027 569 T CA -0.574 61.585 62.100 0.098 0.000 0.988 569 T CB 1.855 70.781 68.868 0.095 0.000 1.043 569 T HN 0.240 nan 8.240 nan 0.000 0.461 570 A N 2.241 125.190 122.820 0.216 0.000 2.520 570 A HA 0.491 4.811 4.320 -0.000 0.000 0.245 570 A C -0.774 177.046 177.584 0.393 0.000 1.072 570 A CA -0.088 52.129 52.037 0.301 0.000 0.761 570 A CB -0.226 19.002 19.000 0.379 0.000 1.004 570 A HN 0.866 nan 8.150 nan 0.000 0.499 571 W N 2.002 123.378 121.300 0.128 0.000 3.256 571 W HA 0.608 5.268 4.660 -0.000 0.000 0.324 571 W C -0.678 175.890 176.519 0.082 0.000 1.196 571 W CA 0.180 57.590 57.345 0.108 0.000 1.206 571 W CB 1.321 30.843 29.460 0.104 0.000 1.385 571 W HN 1.011 nan 8.180 nan 0.000 0.522 572 A N 3.315 125.668 122.820 -0.779 0.000 2.566 572 A HA 0.713 5.033 4.320 -0.000 0.000 0.292 572 A C -2.268 174.800 177.584 -0.860 0.000 1.112 572 A CA -0.669 50.809 52.037 -0.933 0.000 0.707 572 A CB 1.794 20.491 19.000 -0.505 0.000 1.302 572 A HN 1.039 nan 8.150 nan 0.000 0.409 573 H N -0.078 118.608 119.070 -0.639 0.000 2.877 573 H HA 0.680 5.236 4.556 -0.000 0.000 0.347 573 H C -1.886 173.441 175.328 -0.001 0.000 1.042 573 H CA -0.569 55.326 56.048 -0.256 0.000 1.276 573 H CB 0.843 30.519 29.762 -0.143 0.000 1.681 573 H HN 0.500 nan 8.280 nan 0.000 0.521 574 I N 4.444 124.793 120.570 -0.368 0.000 2.382 574 I HA 0.179 4.349 4.170 -0.000 0.000 0.285 574 I C -0.499 175.438 176.117 -0.300 0.000 1.007 574 I CA -0.694 60.459 61.300 -0.245 0.000 1.142 574 I CB 1.359 39.302 38.000 -0.095 0.000 1.289 574 I HN 0.583 nan 8.210 nan 0.000 0.453 575 D N 7.722 127.991 120.400 -0.218 0.000 2.359 575 D HA 0.255 4.895 4.640 -0.000 0.000 0.230 575 D C 0.589 176.871 176.300 -0.029 0.000 1.118 575 D CA -0.288 53.660 54.000 -0.086 0.000 0.844 575 D CB 1.142 42.003 40.800 0.102 0.000 1.059 575 D HN 0.581 nan 8.370 nan 0.000 0.493 576 I N 0.916 121.454 120.570 -0.053 0.000 3.914 576 I HA 0.341 4.511 4.170 -0.000 0.000 0.333 576 I C 1.462 177.547 176.117 -0.052 0.000 1.449 576 I CA -0.533 60.691 61.300 -0.126 0.000 1.135 576 I CB 0.530 38.453 38.000 -0.128 0.000 1.073 576 I HN 0.197 nan 8.210 nan 0.000 0.401 577 A N 2.065 124.902 122.820 0.029 0.000 1.948 577 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 577 A C 2.286 180.027 177.584 0.262 0.000 1.177 577 A CA 2.192 54.318 52.037 0.148 0.000 0.636 577 A CB -1.248 17.855 19.000 0.172 0.000 0.815 577 A HN 0.573 nan 8.150 nan 0.000 0.449 578 G N -0.857 108.037 108.800 0.156 0.000 2.408 578 G HA2 0.027 3.987 3.960 -0.000 0.000 0.215 578 G HA3 0.027 3.987 3.960 -0.000 0.000 0.215 578 G C 1.460 176.464 174.900 0.172 0.000 1.156 578 G CA 1.482 46.683 45.100 0.168 0.000 0.793 578 G HN 1.054 nan 8.290 nan 0.000 0.535 579 V N -1.900 118.013 119.914 -0.001 0.000 3.354 579 V HA 0.181 4.301 4.120 -0.000 0.000 0.258 579 V C 2.426 178.501 176.094 -0.030 0.000 1.159 579 V CA 1.605 63.831 62.300 -0.122 0.000 1.125 579 V CB 0.258 31.693 31.823 -0.647 0.000 0.774 579 V HN 0.273 nan 8.190 nan 0.000 0.464 580 S N -0.519 115.235 115.700 0.089 0.000 2.383 580 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 580 S C 0.661 175.428 174.600 0.279 0.000 1.026 580 S CA 0.442 58.758 58.200 0.194 0.000 0.981 580 S CB -0.235 63.074 63.200 0.182 0.000 0.818 580 S HN 0.811 nan 8.310 nan 0.000 0.472 581 W N 2.672 123.988 121.300 0.027 0.000 2.469 581 W HA 0.450 5.110 4.660 -0.000 0.000 0.320 581 W C -0.687 175.597 176.519 -0.391 0.000 1.086 581 W CA -0.937 56.242 57.345 -0.277 0.000 1.211 581 W CB 0.944 29.983 29.460 -0.701 0.000 1.298 581 W HN 0.115 nan 8.180 nan 0.000 0.525 582 N N 5.113 123.385 118.700 -0.714 0.000 2.469 582 N HA 0.080 4.820 4.740 -0.000 0.000 0.239 582 N C 0.452 175.748 175.510 -0.356 0.000 1.053 582 N CA -0.130 52.708 53.050 -0.353 0.000 0.937 582 N CB 0.035 38.364 38.487 -0.262 0.000 1.163 582 N HN 0.285 nan 8.380 nan 0.000 0.509 583 F N 2.308 122.321 119.950 0.104 0.000 2.234 583 F HA 0.001 4.528 4.527 -0.000 0.000 0.299 583 F C 2.154 178.013 175.800 0.098 0.000 1.087 583 F CA 0.866 58.990 58.000 0.207 0.000 1.340 583 F CB 0.210 39.312 39.000 0.170 0.000 1.031 583 F HN 0.402 nan 8.300 nan 0.000 0.500 584 K N 0.065 120.588 120.400 0.206 0.000 2.025 584 K HA -0.043 4.277 4.320 -0.000 0.000 0.207 584 K C 2.105 178.745 176.600 0.067 0.000 1.049 584 K CA 1.245 57.606 56.287 0.123 0.000 0.933 584 K CB -0.349 32.209 32.500 0.095 0.000 0.714 584 K HN 0.202 nan 8.250 nan 0.000 0.438 585 A N 0.623 123.447 122.820 0.006 0.000 2.251 585 A HA 0.042 4.362 4.320 -0.000 0.000 0.209 585 A C 0.042 177.582 177.584 -0.073 0.000 1.187 585 A CA 0.054 52.073 52.037 -0.030 0.000 0.823 585 A CB -0.156 18.819 19.000 -0.042 0.000 0.846 585 A HN 0.341 nan 8.150 nan 0.000 0.486 586 R N -0.978 119.478 120.500 -0.073 0.000 3.336 586 R HA -0.183 4.157 4.340 -0.000 0.000 0.260 586 R C -0.486 175.654 176.300 -0.267 0.000 1.032 586 R CA 1.387 57.497 56.100 0.016 0.000 0.693 586 R CB -2.249 28.127 30.300 0.127 0.000 1.134 586 R HN 0.858 nan 8.270 nan 0.000 0.433 587 K N -2.161 117.682 120.400 -0.928 0.000 2.579 587 K HA 0.576 4.896 4.320 -0.000 0.000 0.284 587 K C -3.293 172.413 176.600 -1.490 0.000 0.990 587 K CA -2.197 53.433 56.287 -1.096 0.000 0.880 587 K CB 2.353 34.607 32.500 -0.411 0.000 1.488 587 K HN -0.292 nan 8.250 nan 0.000 0.425 588 P HA 0.157 nan 4.420 nan 0.000 0.274 588 P C -0.518 176.710 177.300 -0.119 0.000 1.231 588 P CA -0.475 62.392 63.100 -0.388 0.000 0.790 588 P CB 0.646 32.309 31.700 -0.061 0.000 0.951 589 K N 1.103 121.483 120.400 -0.032 0.000 2.400 589 K HA 0.123 4.443 4.320 -0.000 0.000 0.194 589 K C 1.145 177.687 176.600 -0.096 0.000 1.033 589 K CA 0.593 56.879 56.287 -0.002 0.000 1.021 589 K CB -0.378 32.173 32.500 0.085 0.000 0.808 589 K HN 0.817 nan 8.250 nan 0.000 0.505 590 G N 2.525 111.320 108.800 -0.008 0.000 2.249 590 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.273 590 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.273 590 G C -0.064 174.817 174.900 -0.032 0.000 1.036 590 G CA -0.090 44.980 45.100 -0.050 0.000 0.824 590 G HN 0.377 nan 8.290 nan 0.000 0.504 591 F N 0.467 120.369 119.950 -0.080 0.000 2.607 591 F HA 0.382 4.909 4.527 -0.000 0.000 0.374 591 F C 1.576 177.343 175.800 -0.055 0.000 1.104 591 F CA 1.870 59.835 58.000 -0.059 0.000 1.296 591 F CB 0.635 39.628 39.000 -0.012 0.000 1.085 591 F HN 0.903 nan 8.300 nan 0.000 0.584 592 G N 3.152 111.691 108.800 -0.435 0.000 2.259 592 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 592 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 592 G C 0.752 175.547 174.900 -0.175 0.000 1.001 592 G CA 0.016 44.995 45.100 -0.201 0.000 0.627 592 G HN 0.668 nan 8.290 nan 0.000 0.501 593 V N 1.245 121.056 119.914 -0.172 0.000 2.295 593 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 593 V C 2.836 178.781 176.094 -0.247 0.000 1.049 593 V CA 2.819 65.031 62.300 -0.147 0.000 1.024 593 V CB -0.534 31.212 31.823 -0.128 0.000 0.648 593 V HN 0.476 nan 8.190 nan 0.000 0.447 594 R N -0.671 119.626 120.500 -0.339 0.000 2.115 594 R HA -0.046 4.294 4.340 -0.000 0.000 0.226 594 R C 2.195 178.320 176.300 -0.291 0.000 1.100 594 R CA 1.033 56.845 56.100 -0.480 0.000 0.980 594 R CB -0.463 29.617 30.300 -0.367 0.000 0.875 594 R HN 0.399 nan 8.270 nan 0.000 0.445 595 L N 1.184 122.258 121.223 -0.249 0.000 1.989 595 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 595 L C 1.869 178.702 176.870 -0.062 0.000 1.071 595 L CA 1.798 56.539 54.840 -0.166 0.000 0.749 595 L CB -0.422 41.499 42.059 -0.229 0.000 0.890 595 L HN 0.127 nan 8.230 nan 0.000 0.431 596 L N -1.238 119.950 121.223 -0.057 0.000 2.056 596 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 596 L C 2.363 179.304 176.870 0.117 0.000 1.078 596 L CA 1.664 56.538 54.840 0.057 0.000 0.749 596 L CB -1.039 41.055 42.059 0.057 0.000 0.901 596 L HN 0.313 nan 8.230 nan 0.000 0.433 597 T N -0.993 113.559 114.554 -0.002 0.000 2.708 597 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 597 T C 1.791 176.525 174.700 0.057 0.000 1.037 597 T CA 1.128 63.226 62.100 -0.002 0.000 1.146 597 T CB -0.135 68.634 68.868 -0.164 0.000 0.865 597 T HN 0.274 nan 8.240 nan 0.000 0.435 598 E N 0.544 120.775 120.200 0.052 0.000 2.110 598 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 598 E C 1.884 178.534 176.600 0.083 0.000 0.988 598 E CA 0.695 57.157 56.400 0.103 0.000 0.804 598 E CB -0.412 29.344 29.700 0.093 0.000 0.745 598 E HN 0.550 nan 8.360 nan 0.000 0.458 599 F N 1.451 121.377 119.950 -0.039 0.000 2.095 599 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 599 F C 2.199 177.983 175.800 -0.027 0.000 1.104 599 F CA 1.191 59.158 58.000 -0.055 0.000 1.232 599 F CB -0.322 38.628 39.000 -0.084 0.000 0.987 599 F HN -0.209 nan 8.300 nan 0.000 0.475 600 V N 0.053 119.891 119.914 -0.127 0.000 2.358 600 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 600 V C 2.355 178.359 176.094 -0.150 0.000 1.047 600 V CA 1.486 63.668 62.300 -0.196 0.000 1.035 600 V CB -0.653 31.163 31.823 -0.012 0.000 0.658 600 V HN 0.299 nan 8.190 nan 0.000 0.452 601 L N 1.065 122.252 121.223 -0.061 0.000 2.072 601 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 601 L C 2.650 179.490 176.870 -0.049 0.000 1.079 601 L CA 2.302 57.126 54.840 -0.026 0.000 0.752 601 L CB -1.696 40.388 42.059 0.042 0.000 0.906 601 L HN 0.541 nan 8.230 nan 0.000 0.436 602 N N -1.109 117.549 118.700 -0.070 0.000 2.120 602 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 602 N C 1.190 176.635 175.510 -0.109 0.000 1.024 602 N CA 1.376 54.382 53.050 -0.074 0.000 0.852 602 N CB -0.720 37.730 38.487 -0.062 0.000 1.003 602 N HN 0.403 nan 8.380 nan 0.000 0.424 603 D N 0.000 120.282 120.400 -0.196 0.000 6.856 603 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 603 D CA 0.000 53.895 54.000 -0.175 0.000 0.868 603 D CB 0.000 40.640 40.800 -0.267 0.000 0.688 603 D HN 0.000 nan 8.370 nan 0.000 0.683