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 2p9k_1_B DATA FIRST_RESID 9 DATA SEQUENCE VVCDNGTGFV KCGYAGSNFP EHIFPSXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXYPMENXX XXXWDDMKXX XXXXXXXXXX XXXXXXXXXL DATA SEQUENCE LTEPPMNPTK NRXXXXXXXX XXXXXXXXXX AIQAVLTLYA QGLLTGVVVD DATA SEQUENCE SGDGVTHICP VYEGFSLPHL TRRLDIAGRD ITRYLIKLLL LRGYAFNHSA DATA SEQUENCE DFETVRMIKE KLCYVGYNIE QEQKLALETT VLVESYTLPD GRIIKVGGER DATA SEQUENCE FEAPEALFQP HLINVEGVGV AELLFNTIQA ADIDTRSEFY KHIVLSGGST DATA SEQUENCE MYPGLPSRLE RELKQLYLER VLKGDVEKLS KFKIRIEDPP RRKHMVFLGG DATA SEQUENCE AVLADI 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.125 176.094 0.052 0.000 1.182 9 V CA 0.000 62.362 62.300 0.103 0.000 1.235 9 V CB 0.000 31.873 31.823 0.084 0.000 1.184 10 V N 2.079 122.037 119.914 0.073 0.000 2.567 10 V HA 0.847 4.967 4.120 0.001 0.000 0.289 10 V C 0.403 176.614 176.094 0.195 0.000 1.049 10 V CA -0.204 62.155 62.300 0.098 0.000 0.969 10 V CB 1.571 33.397 31.823 0.005 0.000 0.995 10 V HN 2.121 nan 8.190 nan 0.000 0.471 11 C N 3.971 123.349 119.300 0.129 0.000 2.571 11 C HA 0.644 5.104 4.460 0.001 0.000 0.343 11 C C -0.832 174.197 174.990 0.065 0.000 1.082 11 C CA -0.720 58.347 59.018 0.083 0.000 1.339 11 C CB 0.099 27.854 27.740 0.025 0.000 1.893 11 C HN 0.996 nan 8.230 nan 0.000 0.445 12 D N 4.647 125.089 120.400 0.070 0.000 2.428 12 D HA 0.287 4.927 4.640 0.001 0.000 0.221 12 D C -0.189 176.089 176.300 -0.036 0.000 1.123 12 D CA 0.136 54.162 54.000 0.043 0.000 0.869 12 D CB 0.539 41.401 40.800 0.103 0.000 1.032 12 D HN 0.597 nan 8.370 nan 0.000 0.506 13 N N 3.048 121.726 118.700 -0.037 0.000 2.401 13 N HA 0.343 5.083 4.740 0.001 0.000 0.255 13 N C 0.218 175.692 175.510 -0.060 0.000 1.110 13 N CA -0.172 52.836 53.050 -0.070 0.000 0.949 13 N CB 1.628 40.081 38.487 -0.057 0.000 1.110 13 N HN 0.466 nan 8.380 nan 0.000 0.490 14 G N 0.363 109.117 108.800 -0.076 0.000 2.491 14 G HA2 0.180 4.141 3.960 0.001 0.000 0.327 14 G HA3 0.180 4.141 3.960 0.001 0.000 0.327 14 G C 0.857 175.726 174.900 -0.051 0.000 1.189 14 G CA -0.362 44.711 45.100 -0.046 0.000 0.956 14 G HN 0.337 nan 8.290 nan 0.000 0.491 15 T N 0.017 114.553 114.554 -0.030 0.000 2.881 15 T HA -0.019 4.332 4.350 0.001 0.000 0.270 15 T C 1.972 176.651 174.700 -0.036 0.000 1.068 15 T CA 2.072 64.151 62.100 -0.034 0.000 1.131 15 T CB -0.044 68.812 68.868 -0.020 0.000 0.871 15 T HN 0.680 nan 8.240 nan 0.000 0.479 16 G N -1.011 107.772 108.800 -0.028 0.000 2.633 16 G HA2 0.501 4.461 3.960 0.001 0.000 0.198 16 G HA3 0.501 4.461 3.960 0.001 0.000 0.198 16 G C -0.003 174.882 174.900 -0.025 0.000 1.198 16 G CA 0.204 45.296 45.100 -0.014 0.000 0.685 16 G HN 0.527 nan 8.290 nan 0.000 0.868 17 F N 0.725 120.645 119.950 -0.051 0.000 2.546 17 F HA 0.766 5.294 4.527 0.001 0.000 0.320 17 F C -0.710 174.961 175.800 -0.216 0.000 1.076 17 F CA -1.394 56.538 58.000 -0.113 0.000 0.928 17 F CB 1.611 40.566 39.000 -0.075 0.000 1.189 17 F HN 0.008 nan 8.300 nan 0.000 0.465 18 V N 2.681 122.337 119.914 -0.431 0.000 2.394 18 V HA 0.512 4.632 4.120 0.001 0.000 0.282 18 V C -0.543 175.152 176.094 -0.664 0.000 1.031 18 V CA -1.042 60.914 62.300 -0.573 0.000 0.881 18 V CB 1.272 32.597 31.823 -0.831 0.000 0.982 18 V HN 0.802 nan 8.190 nan 0.000 0.451 19 K N 4.319 124.443 120.400 -0.459 0.000 2.307 19 K HA 0.724 5.045 4.320 0.001 0.000 0.263 19 K C -0.635 175.670 176.600 -0.492 0.000 0.973 19 K CA -0.202 55.764 56.287 -0.536 0.000 0.846 19 K CB 1.445 33.647 32.500 -0.496 0.000 1.100 19 K HN 0.968 nan 8.250 nan 0.000 0.438 20 C N -0.371 118.600 119.300 -0.549 0.000 3.241 20 C HA 1.001 5.461 4.460 0.001 0.000 0.312 20 C C 0.353 175.115 174.990 -0.381 0.000 1.350 20 C CA -0.100 58.715 59.018 -0.338 0.000 1.415 20 C CB 1.144 28.809 27.740 -0.124 0.000 1.770 20 C HN 0.878 nan 8.230 nan 0.000 0.466 21 G N 0.174 108.875 108.800 -0.164 0.000 2.564 21 G HA2 0.447 4.407 3.960 0.001 0.000 0.139 21 G HA3 0.447 4.407 3.960 0.001 0.000 0.139 21 G C -1.924 172.753 174.900 -0.371 0.000 1.147 21 G CA -0.335 44.613 45.100 -0.253 0.000 1.031 21 G HN 0.924 nan 8.290 nan 0.000 0.482 22 Y N 0.345 120.807 120.300 0.271 0.000 2.630 22 Y HA 0.739 5.289 4.550 0.000 0.000 0.337 22 Y C 0.860 176.776 175.900 0.026 0.000 1.051 22 Y CA -0.269 57.906 58.100 0.124 0.000 1.121 22 Y CB 1.823 40.318 38.460 0.059 0.000 1.299 22 Y HN 0.806 nan 8.280 nan 0.000 0.498 23 A N 0.167 123.099 122.820 0.187 0.000 2.332 23 A HA 0.476 4.796 4.320 0.001 0.000 0.258 23 A C 1.378 178.981 177.584 0.032 0.000 1.087 23 A CA 0.328 52.390 52.037 0.041 0.000 0.802 23 A CB -0.782 18.242 19.000 0.042 0.000 1.042 23 A HN 1.489 nan 8.150 nan 0.000 0.489 24 G N -0.177 108.620 108.800 -0.005 0.000 2.322 24 G HA2 -0.296 3.664 3.960 0.001 0.000 0.264 24 G HA3 -0.296 3.664 3.960 0.001 0.000 0.264 24 G C 1.018 175.919 174.900 0.003 0.000 0.992 24 G CA 1.430 46.532 45.100 0.003 0.000 0.624 24 G HN 1.895 nan 8.290 nan 0.000 0.543 25 S N -0.092 115.612 115.700 0.007 0.000 2.572 25 S HA 0.314 4.784 4.470 0.001 0.000 0.267 25 S C 1.552 176.153 174.600 0.003 0.000 1.361 25 S CA 0.753 58.959 58.200 0.010 0.000 1.009 25 S CB 0.540 63.785 63.200 0.075 0.000 0.888 25 S HN 0.344 nan 8.310 nan 0.000 0.553 26 N N 0.300 118.997 118.700 -0.004 0.000 2.368 26 N HA 0.255 4.995 4.740 0.001 0.000 0.178 26 N C -0.258 175.421 175.510 0.281 0.000 1.021 26 N CA 0.819 53.938 53.050 0.115 0.000 0.875 26 N CB -0.084 38.526 38.487 0.204 0.000 1.020 26 N HN 0.694 nan 8.380 nan 0.000 0.433 27 F N -0.938 119.161 119.950 0.248 0.000 2.654 27 F HA 0.571 5.098 4.527 0.000 0.000 0.308 27 F C -2.817 173.121 175.800 0.230 0.000 1.108 27 F CA -2.519 55.646 58.000 0.274 0.000 0.957 27 F CB 0.659 39.750 39.000 0.151 0.000 1.309 27 F HN -0.211 nan 8.300 nan 0.000 0.446 28 P HA 0.093 nan 4.420 nan 0.000 0.258 28 P C 0.448 177.588 177.300 -0.268 0.000 1.172 28 P CA 1.063 63.803 63.100 -0.601 0.000 0.762 28 P CB 0.632 31.776 31.700 -0.927 0.000 0.764 29 E N 2.709 122.721 120.200 -0.313 0.000 2.204 29 E HA -0.162 4.189 4.350 0.001 0.000 0.195 29 E C 0.146 176.419 176.600 -0.545 0.000 0.990 29 E CA 1.419 57.605 56.400 -0.356 0.000 0.821 29 E CB -0.784 28.779 29.700 -0.227 0.000 0.750 29 E HN 0.787 nan 8.360 nan 0.000 0.477 30 H N -2.561 116.451 119.070 -0.097 0.000 2.782 30 H HA 0.635 5.191 4.556 0.001 0.000 0.347 30 H C -0.538 174.723 175.328 -0.112 0.000 1.038 30 H CA 0.172 56.230 56.048 0.016 0.000 1.255 30 H CB 1.898 31.759 29.762 0.165 0.000 1.623 30 H HN 0.395 nan 8.280 nan 0.000 0.525 31 I N 2.897 123.499 120.570 0.053 0.000 2.476 31 I HA 0.640 4.810 4.170 0.001 0.000 0.281 31 I C -1.168 174.963 176.117 0.023 0.000 1.040 31 I CA -0.951 60.258 61.300 -0.151 0.000 1.094 31 I CB -0.466 37.437 38.000 -0.161 0.000 1.219 31 I HN 0.607 nan 8.210 nan 0.000 0.450 32 F N 3.785 123.717 119.950 -0.030 0.000 2.626 32 F HA 0.980 5.508 4.527 0.002 0.000 0.311 32 F C -3.125 172.667 175.800 -0.013 0.000 1.088 32 F CA -3.421 54.574 58.000 -0.008 0.000 0.949 32 F CB 0.874 39.872 39.000 -0.003 0.000 1.322 32 F HN 0.230 nan 8.300 nan 0.000 0.461 33 P HA 0.103 nan 4.420 nan 0.000 0.268 33 P C -0.271 177.113 177.300 0.140 0.000 1.208 33 P CA -0.027 63.138 63.100 0.109 0.000 0.777 33 P CB 0.914 32.684 31.700 0.116 0.000 0.875 73 P HA -0.082 nan 4.420 nan 0.000 0.214 73 P C 1.095 178.300 177.300 -0.158 0.000 1.163 73 P CA 1.639 64.669 63.100 -0.117 0.000 0.889 73 P CB 0.277 31.905 31.700 -0.119 0.000 0.790 74 M N -0.139 119.375 119.600 -0.142 0.000 2.250 74 M HA 0.429 4.909 4.480 0.001 0.000 0.344 74 M C -0.305 175.936 176.300 -0.099 0.000 1.150 74 M CA 0.046 55.259 55.300 -0.145 0.000 1.147 74 M CB 0.941 33.465 32.600 -0.126 0.000 1.498 74 M HN -0.104 nan 8.290 nan 0.000 0.461 75 E N 4.278 124.425 120.200 -0.088 0.000 2.502 75 E HA 0.450 4.800 4.350 0.001 0.000 0.261 75 E C -0.883 175.695 176.600 -0.037 0.000 0.974 75 E CA -0.846 55.519 56.400 -0.058 0.000 0.795 75 E CB 0.247 29.913 29.700 -0.057 0.000 1.385 75 E HN 0.958 nan 8.360 nan 0.000 0.400 83 D N 1.156 121.685 120.400 0.214 0.000 2.133 83 D HA -0.160 4.480 4.640 0.001 0.000 0.195 83 D C 1.385 177.730 176.300 0.075 0.000 0.997 83 D CA 3.257 57.332 54.000 0.125 0.000 0.840 83 D CB -1.286 39.567 40.800 0.089 0.000 0.947 83 D HN 0.383 nan 8.370 nan 0.000 0.452 84 D N -1.148 119.277 120.400 0.041 0.000 2.117 84 D HA 0.106 4.746 4.640 0.001 0.000 0.197 84 D C 2.534 178.832 176.300 -0.004 0.000 0.987 84 D CA 3.620 57.624 54.000 0.006 0.000 0.829 84 D CB -0.960 39.827 40.800 -0.023 0.000 0.961 84 D HN 0.783 nan 8.370 nan 0.000 0.460 85 M N 0.437 120.023 119.600 -0.025 0.000 2.073 85 M HA 0.295 4.775 4.480 0.001 0.000 0.258 85 M C 2.295 178.613 176.300 0.030 0.000 1.070 85 M CA 2.731 58.011 55.300 -0.034 0.000 1.103 85 M CB -1.987 30.559 32.600 -0.088 0.000 1.321 85 M HN 0.872 nan 8.290 nan 0.000 0.405 109 L N -0.309 120.925 121.223 0.018 0.000 2.301 109 L HA 1.211 5.551 4.340 0.001 0.000 0.264 109 L C 0.626 177.513 176.870 0.028 0.000 1.016 109 L CA -0.169 54.689 54.840 0.031 0.000 0.821 109 L CB 1.169 43.250 42.059 0.036 0.000 1.346 109 L HN 2.624 nan 8.230 nan 0.000 0.429 110 T N -0.544 114.030 114.554 0.034 0.000 2.949 110 T HA 0.934 5.284 4.350 0.001 0.000 0.287 110 T C 0.054 174.772 174.700 0.031 0.000 1.034 110 T CA 0.074 62.193 62.100 0.033 0.000 1.018 110 T CB 0.976 69.869 68.868 0.041 0.000 1.135 110 T HN 2.039 nan 8.240 nan 0.000 0.532 111 E N 1.373 121.589 120.200 0.028 0.000 2.321 111 E HA 0.688 5.038 4.350 0.001 0.000 0.278 111 E C -3.271 173.326 176.600 -0.006 0.000 0.902 111 E CA -1.858 54.555 56.400 0.022 0.000 0.758 111 E CB 1.110 30.834 29.700 0.040 0.000 1.213 111 E HN 0.609 nan 8.360 nan 0.000 0.426 112 P HA 0.233 nan 4.420 nan 0.000 0.272 112 P C -2.047 175.159 177.300 -0.155 0.000 1.230 112 P CA -1.075 61.974 63.100 -0.084 0.000 0.788 112 P CB 0.577 32.257 31.700 -0.033 0.000 0.949 113 P HA 0.077 nan 4.420 nan 0.000 0.274 113 P C 0.329 177.491 177.300 -0.231 0.000 1.370 113 P CA 1.371 64.262 63.100 -0.347 0.000 0.760 113 P CB -0.829 30.524 31.700 -0.578 0.000 1.308 114 M N -2.608 116.913 119.600 -0.132 0.000 5.911 114 M HA 0.099 4.579 4.480 0.001 0.000 0.696 114 M C -0.147 176.150 176.300 -0.006 0.000 2.480 114 M CA -0.710 54.561 55.300 -0.049 0.000 0.192 114 M CB -1.384 31.201 32.600 -0.025 0.000 1.400 114 M HN -0.193 nan 8.290 nan 0.000 0.740 115 N N 3.154 121.853 118.700 -0.002 0.000 2.412 115 N HA 0.506 5.246 4.740 0.001 0.000 0.254 115 N C -1.554 173.984 175.510 0.047 0.000 1.232 115 N CA 0.540 53.608 53.050 0.030 0.000 0.880 115 N CB 1.242 39.753 38.487 0.039 0.000 1.076 115 N HN 0.618 nan 8.380 nan 0.000 0.458 116 P HA 0.160 nan 4.420 nan 0.000 0.267 116 P C 1.004 178.346 177.300 0.070 0.000 1.205 116 P CA 0.827 63.966 63.100 0.066 0.000 0.765 116 P CB -0.027 31.722 31.700 0.081 0.000 0.828 117 T N 1.807 116.395 114.554 0.055 0.000 2.759 117 T HA -0.069 4.281 4.350 0.001 0.000 0.269 117 T C 2.186 176.915 174.700 0.048 0.000 1.042 117 T CA 2.843 64.972 62.100 0.049 0.000 1.140 117 T CB -0.843 68.048 68.868 0.039 0.000 0.864 117 T HN 0.643 nan 8.240 nan 0.000 0.455 118 K N 1.143 121.572 120.400 0.048 0.000 2.160 118 K HA -0.084 4.237 4.320 0.001 0.000 0.206 118 K C 2.391 179.025 176.600 0.056 0.000 1.047 118 K CA 2.137 58.446 56.287 0.037 0.000 0.930 118 K CB -2.149 30.376 32.500 0.041 0.000 0.720 118 K HN 0.906 nan 8.250 nan 0.000 0.450 119 N N 0.683 119.456 118.700 0.122 0.000 2.171 119 N HA -0.095 4.645 4.740 0.001 0.000 0.184 119 N C 1.687 177.307 175.510 0.183 0.000 1.021 119 N CA 1.132 54.323 53.050 0.234 0.000 0.854 119 N CB -0.210 38.436 38.487 0.265 0.000 0.994 119 N HN 0.697 nan 8.380 nan 0.000 0.426 140 I N 1.404 122.050 120.570 0.126 0.000 2.529 140 I HA 0.519 4.690 4.170 0.001 0.000 0.284 140 I C 1.085 177.231 176.117 0.047 0.000 1.082 140 I CA 0.432 61.792 61.300 0.101 0.000 1.406 140 I CB -0.232 37.855 38.000 0.144 0.000 1.405 140 I HN 0.928 nan 8.210 nan 0.000 0.548 141 Q N 3.997 123.807 119.800 0.017 0.000 2.046 141 Q HA -0.066 4.274 4.340 0.001 0.000 0.200 141 Q C 2.502 178.515 176.000 0.022 0.000 0.975 141 Q CA 1.670 57.487 55.803 0.022 0.000 0.836 141 Q CB -0.134 28.615 28.738 0.019 0.000 0.896 141 Q HN 1.019 nan 8.270 nan 0.000 0.428 142 A N 1.056 123.870 122.820 -0.011 0.000 1.978 142 A HA -0.142 4.178 4.320 0.001 0.000 0.220 142 A C 2.435 180.028 177.584 0.016 0.000 1.170 142 A CA 1.756 53.784 52.037 -0.015 0.000 0.636 142 A CB -1.310 17.647 19.000 -0.072 0.000 0.810 142 A HN 0.342 nan 8.150 nan 0.000 0.448 143 V N -0.550 119.381 119.914 0.028 0.000 2.358 143 V HA -0.097 4.023 4.120 0.001 0.000 0.246 143 V C 2.505 178.662 176.094 0.103 0.000 1.047 143 V CA 2.221 64.570 62.300 0.080 0.000 1.035 143 V CB -0.590 31.315 31.823 0.137 0.000 0.658 143 V HN 0.463 nan 8.190 nan 0.000 0.452 144 L N -0.220 121.045 121.223 0.070 0.000 2.056 144 L HA -0.167 4.174 4.340 0.001 0.000 0.207 144 L C 2.823 179.775 176.870 0.136 0.000 1.078 144 L CA 2.034 56.919 54.840 0.075 0.000 0.749 144 L CB -0.824 41.253 42.059 0.029 0.000 0.901 144 L HN 0.503 nan 8.230 nan 0.000 0.433 145 T N 0.462 115.076 114.554 0.100 0.000 2.595 145 T HA -0.235 4.116 4.350 0.001 0.000 0.264 145 T C 1.934 176.702 174.700 0.113 0.000 1.058 145 T CA 1.485 63.644 62.100 0.098 0.000 1.166 145 T CB -0.449 68.461 68.868 0.070 0.000 0.863 145 T HN 0.186 nan 8.240 nan 0.000 0.415 146 L N -0.351 120.936 121.223 0.106 0.000 2.129 146 L HA -0.180 4.160 4.340 0.001 0.000 0.212 146 L C 2.380 179.322 176.870 0.120 0.000 1.087 146 L CA 1.592 56.495 54.840 0.105 0.000 0.757 146 L CB -0.610 41.505 42.059 0.093 0.000 0.896 146 L HN 0.315 nan 8.230 nan 0.000 0.434 147 Y N 0.617 120.935 120.300 0.029 0.000 2.145 147 Y HA -0.291 4.259 4.550 0.001 0.000 0.286 147 Y C 2.527 178.437 175.900 0.018 0.000 1.145 147 Y CA 1.454 59.566 58.100 0.020 0.000 1.148 147 Y CB -0.269 38.200 38.460 0.015 0.000 0.981 147 Y HN 0.110 nan 8.280 nan 0.000 0.507 148 A N -0.250 122.661 122.820 0.153 0.000 2.024 148 A HA -0.212 4.109 4.320 0.001 0.000 0.220 148 A C 1.965 179.542 177.584 -0.012 0.000 1.164 148 A CA 1.715 53.789 52.037 0.062 0.000 0.643 148 A CB -0.496 18.564 19.000 0.100 0.000 0.806 148 A HN 0.547 nan 8.150 nan 0.000 0.451 149 Q N -1.445 118.358 119.800 0.004 0.000 2.451 149 Q HA 0.127 4.467 4.340 0.001 0.000 0.206 149 Q C 1.086 177.065 176.000 -0.034 0.000 0.947 149 Q CA 0.771 56.579 55.803 0.008 0.000 0.937 149 Q CB -0.105 28.666 28.738 0.055 0.000 1.025 149 Q HN 0.992 nan 8.270 nan 0.000 0.511 150 G N 0.927 109.652 108.800 -0.126 0.000 2.248 150 G HA2 -0.237 3.724 3.960 0.001 0.000 0.263 150 G HA3 -0.237 3.724 3.960 0.001 0.000 0.263 150 G C -0.280 174.563 174.900 -0.096 0.000 1.082 150 G CA 0.196 45.192 45.100 -0.174 0.000 0.863 150 G HN 0.234 nan 8.290 nan 0.000 0.495 151 L N -1.720 119.464 121.223 -0.065 0.000 2.327 151 L HA 0.701 5.042 4.340 0.001 0.000 0.258 151 L C 1.202 178.068 176.870 -0.007 0.000 1.024 151 L CA -1.255 53.566 54.840 -0.032 0.000 0.825 151 L CB 1.890 43.958 42.059 0.015 0.000 1.386 151 L HN 0.033 nan 8.230 nan 0.000 0.417 152 L N -0.934 120.272 121.223 -0.028 0.000 2.902 152 L HA 0.285 4.625 4.340 0.001 0.000 0.254 152 L C -0.005 176.871 176.870 0.011 0.000 1.115 152 L CA 0.373 55.216 54.840 0.005 0.000 0.947 152 L CB 1.127 43.167 42.059 -0.031 0.000 1.369 152 L HN 0.568 nan 8.230 nan 0.000 0.538 153 T N 0.117 114.661 114.554 -0.018 0.000 2.908 153 T HA 0.791 5.142 4.350 0.001 0.000 0.290 153 T C -0.115 174.686 174.700 0.168 0.000 1.034 153 T CA -0.147 62.023 62.100 0.116 0.000 1.010 153 T CB 2.355 71.253 68.868 0.050 0.000 1.068 153 T HN 0.329 nan 8.240 nan 0.000 0.481 154 G N 0.181 109.243 108.800 0.436 0.000 2.369 154 G HA2 0.330 4.290 3.960 0.001 0.000 0.307 154 G HA3 0.330 4.290 3.960 0.001 0.000 0.307 154 G C -1.944 172.865 174.900 -0.152 0.000 1.327 154 G CA -0.804 44.474 45.100 0.297 0.000 0.963 154 G HN 0.763 nan 8.290 nan 0.000 0.590 155 V N -0.150 119.648 119.914 -0.193 0.000 2.459 155 V HA 0.667 4.787 4.120 0.001 0.000 0.295 155 V C 0.276 176.303 176.094 -0.111 0.000 1.029 155 V CA -0.824 61.292 62.300 -0.307 0.000 0.874 155 V CB 1.472 33.093 31.823 -0.336 0.000 0.985 155 V HN 0.798 nan 8.190 nan 0.000 0.438 156 V N 5.244 125.094 119.914 -0.106 0.000 2.398 156 V HA 0.370 4.490 4.120 0.001 0.000 0.286 156 V C -0.074 176.006 176.094 -0.022 0.000 1.026 156 V CA -0.511 61.767 62.300 -0.036 0.000 0.868 156 V CB 1.918 33.727 31.823 -0.023 0.000 0.982 156 V HN 0.638 nan 8.190 nan 0.000 0.443 157 V N 4.628 124.544 119.914 0.004 0.000 2.277 157 V HA 0.316 4.436 4.120 0.001 0.000 0.269 157 V C -0.078 176.031 176.094 0.025 0.000 1.036 157 V CA -0.348 61.959 62.300 0.012 0.000 0.821 157 V CB 1.119 32.952 31.823 0.017 0.000 1.052 157 V HN 0.862 nan 8.190 nan 0.000 0.462 158 D N 3.372 123.795 120.400 0.039 0.000 2.392 158 D HA 0.277 4.917 4.640 0.001 0.000 0.228 158 D C -0.617 175.707 176.300 0.040 0.000 1.074 158 D CA 0.100 54.129 54.000 0.048 0.000 0.838 158 D CB 1.898 42.739 40.800 0.068 0.000 1.067 158 D HN 0.443 nan 8.370 nan 0.000 0.511 159 S N 2.456 118.170 115.700 0.023 0.000 2.640 159 S HA 0.675 5.145 4.470 0.001 0.000 0.320 159 S C 0.266 174.873 174.600 0.012 0.000 1.097 159 S CA -0.506 57.699 58.200 0.009 0.000 1.092 159 S CB 1.076 64.283 63.200 0.012 0.000 0.988 159 S HN 0.569 nan 8.310 nan 0.000 0.470 160 G N 2.838 111.645 108.800 0.012 0.000 3.345 160 G HA2 0.218 4.178 3.960 0.001 0.000 0.202 160 G HA3 0.218 4.178 3.960 0.001 0.000 0.202 160 G C 0.240 175.150 174.900 0.017 0.000 1.740 160 G CA 0.121 45.230 45.100 0.015 0.000 0.806 160 G HN 0.616 nan 8.290 nan 0.000 0.718 161 D N -1.572 118.840 120.400 0.020 0.000 2.379 161 D HA 0.183 4.824 4.640 0.001 0.000 0.218 161 D C 2.109 178.424 176.300 0.026 0.000 1.006 161 D CA 1.322 55.341 54.000 0.033 0.000 0.893 161 D CB 0.248 41.070 40.800 0.036 0.000 1.019 161 D HN 0.347 nan 8.370 nan 0.000 0.503 162 G N -0.277 108.524 108.800 0.001 0.000 2.763 162 G HA2 0.275 4.235 3.960 0.001 0.000 0.205 162 G HA3 0.275 4.235 3.960 0.001 0.000 0.205 162 G C 0.014 174.885 174.900 -0.048 0.000 1.137 162 G CA 0.366 45.457 45.100 -0.016 0.000 0.839 162 G HN 0.184 nan 8.290 nan 0.000 0.596 163 V N 0.473 120.339 119.914 -0.080 0.000 2.914 163 V HA 0.738 4.858 4.120 0.001 0.000 0.314 163 V C -1.079 174.876 176.094 -0.232 0.000 1.084 163 V CA -0.467 61.724 62.300 -0.181 0.000 0.963 163 V CB 2.342 34.003 31.823 -0.270 0.000 1.025 163 V HN 0.133 nan 8.190 nan 0.000 0.432 164 T N 4.132 118.515 114.554 -0.286 0.000 2.797 164 T HA 0.636 4.987 4.350 0.001 0.000 0.279 164 T C -1.138 173.366 174.700 -0.327 0.000 0.991 164 T CA -0.072 61.898 62.100 -0.217 0.000 0.979 164 T CB 0.690 69.478 68.868 -0.133 0.000 0.943 164 T HN 0.831 nan 8.240 nan 0.000 0.444 165 H N 0.928 119.976 119.070 -0.037 0.000 2.622 165 H HA 0.593 5.150 4.556 0.000 0.000 0.363 165 H C -0.429 174.865 175.328 -0.056 0.000 1.151 165 H CA -0.842 55.179 56.048 -0.046 0.000 1.184 165 H CB 1.593 31.328 29.762 -0.044 0.000 1.643 165 H HN 0.419 nan 8.280 nan 0.000 0.531 166 I N 2.790 123.406 120.570 0.076 0.000 2.405 166 I HA 0.211 4.382 4.170 0.001 0.000 0.280 166 I C -0.713 175.367 176.117 -0.061 0.000 1.027 166 I CA -0.396 60.895 61.300 -0.014 0.000 1.161 166 I CB 0.647 38.626 38.000 -0.036 0.000 1.300 166 I HN 0.515 nan 8.210 nan 0.000 0.463 167 C N 6.961 126.205 119.300 -0.093 0.000 2.250 167 C HA 0.402 4.863 4.460 0.001 0.000 0.319 167 C C -2.316 172.535 174.990 -0.231 0.000 1.124 167 C CA -1.776 57.148 59.018 -0.157 0.000 1.527 167 C CB -0.106 27.550 27.740 -0.140 0.000 2.001 167 C HN 0.412 nan 8.230 nan 0.000 0.435 168 P HA 0.340 nan 4.420 nan 0.000 0.275 168 P C -0.670 176.453 177.300 -0.296 0.000 1.227 168 P CA 0.067 62.848 63.100 -0.532 0.000 0.781 168 P CB 0.825 32.130 31.700 -0.658 0.000 0.906 169 V N 4.424 124.242 119.914 -0.161 0.000 2.482 169 V HA 0.248 4.369 4.120 0.001 0.000 0.295 169 V C -0.969 175.333 176.094 0.346 0.000 1.026 169 V CA -0.628 61.699 62.300 0.046 0.000 0.856 169 V CB 1.195 33.024 31.823 0.010 0.000 1.001 169 V HN 0.397 nan 8.190 nan 0.000 0.424 170 Y N 4.600 125.006 120.300 0.177 0.000 2.320 170 Y HA 0.353 4.903 4.550 0.001 0.000 0.334 170 Y C 1.037 176.995 175.900 0.098 0.000 1.055 170 Y CA -1.661 56.540 58.100 0.168 0.000 1.143 170 Y CB 0.997 39.527 38.460 0.118 0.000 1.193 170 Y HN 0.942 nan 8.280 nan 0.000 0.477 171 E N 3.904 123.857 120.200 -0.412 0.000 0.804 171 E HA -0.175 4.175 4.350 0.001 0.000 0.289 171 E C 0.884 177.415 176.600 -0.115 0.000 0.679 171 E CA 0.873 57.068 56.400 -0.342 0.000 1.015 171 E CB -1.350 28.001 29.700 -0.582 0.000 0.772 171 E HN 1.049 nan 8.360 nan 0.000 0.308 172 G N 2.674 111.478 108.800 0.006 0.000 3.597 172 G HA2 -0.292 3.669 3.960 0.001 0.000 0.202 172 G HA3 -0.292 3.669 3.960 0.001 0.000 0.202 172 G C -0.331 174.698 174.900 0.215 0.000 1.702 172 G CA -0.116 45.037 45.100 0.089 0.000 1.354 172 G HN 0.616 nan 8.290 nan 0.000 0.609 173 F N 2.748 122.713 119.950 0.025 0.000 2.598 173 F HA 0.776 5.304 4.527 0.000 0.000 0.327 173 F C 0.933 176.765 175.800 0.053 0.000 1.057 173 F CA -0.540 57.479 58.000 0.032 0.000 0.957 173 F CB 1.836 40.852 39.000 0.028 0.000 1.278 173 F HN 0.755 nan 8.300 nan 0.000 0.484 174 S N 2.391 117.622 115.700 -0.781 0.000 2.626 174 S HA 0.627 5.097 4.470 0.001 0.000 0.257 174 S C -0.596 173.679 174.600 -0.542 0.000 1.288 174 S CA -0.528 57.300 58.200 -0.620 0.000 0.980 174 S CB 0.651 63.443 63.200 -0.680 0.000 0.975 174 S HN 0.679 nan 8.310 nan 0.000 0.577 175 L N -3.556 117.428 121.223 -0.400 0.000 2.529 175 L HA 0.448 4.788 4.340 0.001 0.000 0.258 175 L C -2.778 173.841 176.870 -0.418 0.000 1.032 175 L CA -2.056 52.544 54.840 -0.400 0.000 0.899 175 L CB 1.320 43.054 42.059 -0.542 0.000 1.174 175 L HN 0.320 nan 8.230 nan 0.000 0.458 176 P HA -0.221 nan 4.420 nan 0.000 0.218 176 P C 0.153 177.385 177.300 -0.113 0.000 1.154 176 P CA 1.589 64.601 63.100 -0.146 0.000 0.872 176 P CB -0.187 31.485 31.700 -0.047 0.000 0.790 177 H N -1.257 117.786 119.070 -0.045 0.000 2.899 177 H HA 0.327 4.883 4.556 0.001 0.000 0.303 177 H C 0.659 175.962 175.328 -0.040 0.000 1.042 177 H CA -0.208 55.822 56.048 -0.031 0.000 1.479 177 H CB -0.300 29.451 29.762 -0.017 0.000 1.493 177 H HN -0.029 nan 8.280 nan 0.000 0.534 178 L N 1.144 122.322 121.223 -0.074 0.000 3.573 178 L HA -0.185 4.155 4.340 0.001 0.000 0.429 178 L C -0.551 176.233 176.870 -0.143 0.000 0.772 178 L CA 0.762 55.533 54.840 -0.115 0.000 2.328 178 L CB -1.540 40.409 42.059 -0.183 0.000 1.306 178 L HN 0.780 nan 8.230 nan 0.000 0.574 179 T N 1.521 115.999 114.554 -0.126 0.000 2.771 179 T HA 0.637 4.988 4.350 0.001 0.000 0.281 179 T C 0.119 174.799 174.700 -0.034 0.000 0.982 179 T CA -0.380 61.656 62.100 -0.107 0.000 0.978 179 T CB 2.121 70.906 68.868 -0.139 0.000 0.930 179 T HN 0.113 nan 8.240 nan 0.000 0.447 180 R N 1.687 122.187 120.500 -0.000 0.000 2.930 180 R HA 0.680 5.020 4.340 0.001 0.000 0.257 180 R C -0.365 175.993 176.300 0.097 0.000 1.107 180 R CA -1.081 55.040 56.100 0.035 0.000 0.999 180 R CB 2.090 32.392 30.300 0.002 0.000 1.209 180 R HN 0.456 nan 8.270 nan 0.000 0.486 181 R N 0.561 121.087 120.500 0.042 0.000 2.803 181 R HA 0.551 4.891 4.340 0.001 0.000 0.276 181 R C -1.117 175.131 176.300 -0.088 0.000 0.978 181 R CA -0.913 55.154 56.100 -0.055 0.000 0.939 181 R CB 1.902 32.166 30.300 -0.059 0.000 1.179 181 R HN 0.336 nan 8.270 nan 0.000 0.472 182 L N 1.872 123.006 121.223 -0.148 0.000 2.404 182 L HA 0.313 4.653 4.340 0.001 0.000 0.272 182 L C -0.686 176.105 176.870 -0.132 0.000 0.980 182 L CA -0.534 54.236 54.840 -0.117 0.000 0.836 182 L CB 1.895 43.881 42.059 -0.121 0.000 1.238 182 L HN 0.635 nan 8.230 nan 0.000 0.408 183 D N 6.636 126.976 120.400 -0.100 0.000 2.841 183 D HA 0.246 4.887 4.640 0.001 0.000 0.244 183 D C -0.210 176.039 176.300 -0.084 0.000 1.228 183 D CA 0.710 54.656 54.000 -0.090 0.000 0.872 183 D CB -0.082 40.678 40.800 -0.066 0.000 1.082 183 D HN 0.325 nan 8.370 nan 0.000 0.457 184 I N 0.188 120.701 120.570 -0.095 0.000 2.571 184 I HA 0.531 4.702 4.170 0.001 0.000 0.289 184 I C -0.093 175.985 176.117 -0.065 0.000 1.115 184 I CA -0.627 60.624 61.300 -0.081 0.000 1.045 184 I CB 2.085 40.025 38.000 -0.101 0.000 1.238 184 I HN -0.055 nan 8.210 nan 0.000 0.424 185 A N 3.976 126.781 122.820 -0.025 0.000 3.865 185 A HA 0.750 5.071 4.320 0.001 0.000 0.284 185 A C 0.923 178.543 177.584 0.059 0.000 1.105 185 A CA 0.194 52.236 52.037 0.008 0.000 0.605 185 A CB -0.339 18.653 19.000 -0.014 0.000 1.594 185 A HN 0.719 nan 8.150 nan 0.000 0.741 186 G N 0.047 108.890 108.800 0.071 0.000 2.586 186 G HA2 -0.255 3.706 3.960 0.001 0.000 0.218 186 G HA3 -0.255 3.706 3.960 0.001 0.000 0.218 186 G C 1.395 176.368 174.900 0.120 0.000 1.216 186 G CA 1.574 46.732 45.100 0.096 0.000 0.786 186 G HN 0.753 nan 8.290 nan 0.000 0.583 187 R N 0.457 121.043 120.500 0.144 0.000 2.113 187 R HA -0.102 4.239 4.340 0.001 0.000 0.244 187 R C 2.317 178.741 176.300 0.207 0.000 1.142 187 R CA 1.692 57.941 56.100 0.248 0.000 0.953 187 R CB -0.576 29.832 30.300 0.180 0.000 0.860 187 R HN 0.412 nan 8.270 nan 0.000 0.438 188 D N 0.591 121.060 120.400 0.116 0.000 2.123 188 D HA -0.162 4.478 4.640 0.001 0.000 0.196 188 D C 2.010 178.370 176.300 0.100 0.000 0.992 188 D CA 1.265 55.313 54.000 0.081 0.000 0.833 188 D CB -0.133 40.672 40.800 0.008 0.000 0.954 188 D HN 0.287 nan 8.370 nan 0.000 0.455 189 I N 1.122 121.751 120.570 0.098 0.000 2.202 189 I HA -0.211 3.959 4.170 0.001 0.000 0.242 189 I C 2.505 178.669 176.117 0.078 0.000 1.091 189 I CA 0.981 62.349 61.300 0.112 0.000 1.368 189 I CB -0.374 37.702 38.000 0.126 0.000 1.058 189 I HN -0.061 nan 8.210 nan 0.000 0.410 190 T N 0.360 114.926 114.554 0.020 0.000 2.746 190 T HA -0.235 4.115 4.350 0.001 0.000 0.267 190 T C 2.009 176.631 174.700 -0.130 0.000 1.039 190 T CA 1.480 63.484 62.100 -0.161 0.000 1.142 190 T CB -0.317 68.335 68.868 -0.360 0.000 0.866 190 T HN 0.311 nan 8.240 nan 0.000 0.444 191 R N -0.489 120.065 120.500 0.091 0.000 2.081 191 R HA -0.132 4.208 4.340 0.001 0.000 0.235 191 R C 2.304 178.750 176.300 0.242 0.000 1.131 191 R CA 1.247 57.495 56.100 0.247 0.000 0.960 191 R CB -0.428 30.063 30.300 0.319 0.000 0.856 191 R HN 0.384 nan 8.270 nan 0.000 0.436 192 Y N 0.913 121.230 120.300 0.028 0.000 2.242 192 Y HA -0.170 4.381 4.550 0.000 0.000 0.291 192 Y C 1.840 177.707 175.900 -0.055 0.000 1.137 192 Y CA 1.080 59.178 58.100 -0.003 0.000 1.181 192 Y CB -0.425 38.013 38.460 -0.036 0.000 0.989 192 Y HN 0.140 nan 8.280 nan 0.000 0.527 193 L N 0.264 121.422 121.223 -0.107 0.000 2.046 193 L HA -0.188 4.152 4.340 0.001 0.000 0.208 193 L C 2.225 178.937 176.870 -0.263 0.000 1.077 193 L CA 1.680 56.364 54.840 -0.261 0.000 0.747 193 L CB -0.954 40.953 42.059 -0.254 0.000 0.896 193 L HN 0.273 nan 8.230 nan 0.000 0.432 194 I N -0.472 119.950 120.570 -0.247 0.000 2.163 194 I HA -0.356 3.815 4.170 0.001 0.000 0.243 194 I C 2.598 178.626 176.117 -0.149 0.000 1.085 194 I CA 1.727 62.840 61.300 -0.311 0.000 1.347 194 I CB -0.467 37.260 38.000 -0.456 0.000 1.044 194 I HN 0.332 nan 8.210 nan 0.000 0.408 195 K N 1.477 121.870 120.400 -0.011 0.000 2.009 195 K HA -0.195 4.126 4.320 0.001 0.000 0.210 195 K C 2.220 178.803 176.600 -0.028 0.000 1.049 195 K CA 1.581 57.917 56.287 0.081 0.000 0.929 195 K CB -0.207 32.409 32.500 0.193 0.000 0.714 195 K HN 0.239 nan 8.250 nan 0.000 0.440 196 L N 1.049 122.165 121.223 -0.177 0.000 2.081 196 L HA -0.226 4.114 4.340 0.001 0.000 0.212 196 L C 2.436 179.256 176.870 -0.083 0.000 1.080 196 L CA 1.164 55.875 54.840 -0.216 0.000 0.754 196 L CB -0.383 41.431 42.059 -0.408 0.000 0.893 196 L HN 0.283 nan 8.230 nan 0.000 0.433 197 L N -0.815 120.395 121.223 -0.022 0.000 2.291 197 L HA -0.164 4.177 4.340 0.001 0.000 0.214 197 L C 2.390 179.426 176.870 0.277 0.000 1.120 197 L CA 0.606 55.558 54.840 0.187 0.000 0.799 197 L CB -0.151 42.036 42.059 0.214 0.000 0.925 197 L HN 0.297 nan 8.230 nan 0.000 0.446 198 L N -0.653 120.671 121.223 0.169 0.000 2.240 198 L HA -0.098 4.242 4.340 0.001 0.000 0.211 198 L C 2.278 179.167 176.870 0.033 0.000 1.106 198 L CA 0.849 55.766 54.840 0.128 0.000 0.793 198 L CB 0.078 42.206 42.059 0.115 0.000 0.927 198 L HN 0.160 nan 8.230 nan 0.000 0.446 199 L N -0.561 120.669 121.223 0.011 0.000 2.093 199 L HA -0.118 4.222 4.340 0.001 0.000 0.208 199 L C 2.378 179.210 176.870 -0.064 0.000 1.085 199 L CA 0.913 55.739 54.840 -0.023 0.000 0.755 199 L CB -0.497 41.544 42.059 -0.030 0.000 0.904 199 L HN 0.224 nan 8.230 nan 0.000 0.435 200 R N 0.226 120.679 120.500 -0.078 0.000 2.323 200 R HA 0.038 4.378 4.340 0.001 0.000 0.198 200 R C 0.992 177.092 176.300 -0.332 0.000 0.988 200 R CA 0.718 56.724 56.100 -0.157 0.000 1.041 200 R CB 0.072 30.309 30.300 -0.106 0.000 0.926 200 R HN 0.512 nan 8.270 nan 0.000 0.476 201 G N 0.092 108.718 108.800 -0.291 0.000 2.141 201 G HA2 -0.222 3.739 3.960 0.001 0.000 0.164 201 G HA3 -0.222 3.739 3.960 0.001 0.000 0.164 201 G C -0.643 173.995 174.900 -0.436 0.000 1.009 201 G CA -0.660 44.228 45.100 -0.353 0.000 0.677 201 G HN 0.191 nan 8.290 nan 0.000 0.508 202 Y N 0.264 120.519 120.300 -0.075 0.000 2.331 202 Y HA 0.630 5.180 4.550 0.001 0.000 0.338 202 Y C 0.886 176.612 175.900 -0.291 0.000 0.992 202 Y CA -0.819 57.149 58.100 -0.220 0.000 1.121 202 Y CB 1.941 40.260 38.460 -0.234 0.000 1.184 202 Y HN 0.368 nan 8.280 nan 0.000 0.469 203 A N 4.750 127.452 122.820 -0.197 0.000 3.004 203 A HA 0.220 4.541 4.320 0.001 0.000 0.252 203 A C -0.684 176.758 177.584 -0.238 0.000 1.802 203 A CA 0.001 51.934 52.037 -0.174 0.000 1.424 203 A CB -1.679 17.247 19.000 -0.125 0.000 1.005 203 A HN 0.479 nan 8.150 nan 0.000 0.631 204 F N 0.151 120.109 119.950 0.014 0.000 2.384 204 F HA 0.329 4.856 4.527 0.000 0.000 0.338 204 F C 0.682 176.451 175.800 -0.052 0.000 1.103 204 F CA -0.752 57.223 58.000 -0.041 0.000 1.157 204 F CB 1.040 39.978 39.000 -0.102 0.000 1.167 204 F HN 0.469 nan 8.300 nan 0.000 0.529 205 N N 1.452 120.267 118.700 0.192 0.000 2.424 205 N HA 0.159 4.899 4.740 0.001 0.000 0.271 205 N C 0.932 176.519 175.510 0.128 0.000 0.985 205 N CA -0.300 52.834 53.050 0.139 0.000 0.921 205 N CB 0.572 39.135 38.487 0.126 0.000 1.149 205 N HN 0.517 nan 8.380 nan 0.000 0.492 206 H N 1.488 120.646 119.070 0.147 0.000 2.426 206 H HA -0.110 4.446 4.556 0.000 0.000 0.298 206 H C 0.880 176.324 175.328 0.194 0.000 1.107 206 H CA 1.800 57.948 56.048 0.168 0.000 1.298 206 H CB 0.392 30.235 29.762 0.135 0.000 1.377 206 H HN 0.516 nan 8.280 nan 0.000 0.519 207 S N 0.027 115.868 115.700 0.234 0.000 2.371 207 S HA 0.072 4.542 4.470 0.001 0.000 0.219 207 S C 2.475 177.166 174.600 0.151 0.000 1.040 207 S CA 0.498 58.790 58.200 0.154 0.000 0.958 207 S CB -0.100 63.155 63.200 0.092 0.000 0.860 207 S HN 0.478 nan 8.310 nan 0.000 0.487 208 A N 1.919 124.819 122.820 0.134 0.000 1.933 208 A HA -0.099 4.222 4.320 0.001 0.000 0.218 208 A C 1.213 178.877 177.584 0.133 0.000 1.175 208 A CA 1.465 53.572 52.037 0.117 0.000 0.628 208 A CB -0.310 18.750 19.000 0.100 0.000 0.814 208 A HN 0.398 nan 8.150 nan 0.000 0.444 209 D N -2.013 118.477 120.400 0.150 0.000 2.424 209 D HA 0.143 4.784 4.640 0.001 0.000 0.220 209 D C 0.882 177.203 176.300 0.034 0.000 1.150 209 D CA -0.299 53.770 54.000 0.116 0.000 0.831 209 D CB -0.059 40.868 40.800 0.210 0.000 0.981 209 D HN 0.403 nan 8.370 nan 0.000 0.500 210 F N 2.505 122.440 119.950 -0.024 0.000 2.069 210 F HA -0.225 4.302 4.527 0.000 0.000 0.298 210 F C 2.169 177.934 175.800 -0.058 0.000 1.113 210 F CA 1.552 59.525 58.000 -0.045 0.000 1.214 210 F CB 0.396 39.397 39.000 0.001 0.000 0.978 210 F HN -0.194 nan 8.300 nan 0.000 0.474 211 E N -0.323 119.975 120.200 0.165 0.000 2.153 211 E HA -0.146 4.204 4.350 0.001 0.000 0.194 211 E C 2.259 178.822 176.600 -0.061 0.000 0.988 211 E CA 1.613 58.054 56.400 0.069 0.000 0.811 211 E CB -0.793 28.978 29.700 0.118 0.000 0.746 211 E HN 0.406 nan 8.360 nan 0.000 0.466 212 T N 0.915 115.427 114.554 -0.069 0.000 2.737 212 T HA -0.082 4.268 4.350 0.001 0.000 0.265 212 T C 2.106 176.639 174.700 -0.278 0.000 1.038 212 T CA 1.249 63.292 62.100 -0.096 0.000 1.144 212 T CB -0.179 68.677 68.868 -0.020 0.000 0.866 212 T HN -0.017 nan 8.240 nan 0.000 0.434 213 V N 1.633 121.282 119.914 -0.441 0.000 2.515 213 V HA -0.117 4.003 4.120 0.001 0.000 0.250 213 V C 2.541 178.347 176.094 -0.480 0.000 1.058 213 V CA 1.500 63.440 62.300 -0.599 0.000 1.064 213 V CB -0.675 30.703 31.823 -0.743 0.000 0.675 213 V HN 0.371 nan 8.190 nan 0.000 0.461 214 R N -0.092 120.138 120.500 -0.451 0.000 2.105 214 R HA -0.163 4.177 4.340 0.001 0.000 0.239 214 R C 2.267 178.447 176.300 -0.201 0.000 1.135 214 R CA 1.820 57.716 56.100 -0.339 0.000 0.967 214 R CB -0.224 29.902 30.300 -0.290 0.000 0.861 214 R HN 0.411 nan 8.270 nan 0.000 0.442 215 M N 0.085 119.586 119.600 -0.166 0.000 2.175 215 M HA -0.127 4.353 4.480 0.001 0.000 0.264 215 M C 2.157 178.394 176.300 -0.105 0.000 1.063 215 M CA 1.450 56.710 55.300 -0.066 0.000 1.119 215 M CB -0.094 32.528 32.600 0.038 0.000 1.377 215 M HN 0.202 nan 8.290 nan 0.000 0.415 216 I N 0.016 120.375 120.570 -0.351 0.000 2.179 216 I HA -0.326 3.844 4.170 0.001 0.000 0.242 216 I C 2.556 178.542 176.117 -0.219 0.000 1.088 216 I CA 1.313 62.308 61.300 -0.509 0.000 1.357 216 I CB -0.568 36.961 38.000 -0.785 0.000 1.051 216 I HN 0.314 nan 8.210 nan 0.000 0.409 217 K N 1.436 121.714 120.400 -0.203 0.000 2.020 217 K HA -0.261 4.059 4.320 0.001 0.000 0.212 217 K C 1.955 178.570 176.600 0.025 0.000 1.050 217 K CA 2.034 58.276 56.287 -0.075 0.000 0.929 217 K CB -0.116 32.339 32.500 -0.075 0.000 0.714 217 K HN 0.333 nan 8.250 nan 0.000 0.443 218 E N 0.039 120.228 120.200 -0.019 0.000 2.153 218 E HA -0.194 4.157 4.350 0.001 0.000 0.194 218 E C 2.029 178.644 176.600 0.024 0.000 0.988 218 E CA 1.136 57.525 56.400 -0.018 0.000 0.811 218 E CB 0.084 29.759 29.700 -0.041 0.000 0.746 218 E HN 0.297 nan 8.360 nan 0.000 0.466 219 K N 0.047 120.477 120.400 0.051 0.000 2.166 219 K HA -0.060 4.260 4.320 0.001 0.000 0.201 219 K C 1.406 178.072 176.600 0.110 0.000 1.052 219 K CA 0.598 56.938 56.287 0.088 0.000 0.969 219 K CB 0.359 32.952 32.500 0.154 0.000 0.761 219 K HN 0.004 nan 8.250 nan 0.000 0.459 220 L N 0.530 121.820 121.223 0.111 0.000 2.575 220 L HA 0.211 4.551 4.340 0.001 0.000 0.228 220 L C 0.433 177.432 176.870 0.216 0.000 1.075 220 L CA 0.205 55.133 54.840 0.147 0.000 0.867 220 L CB -0.139 41.983 42.059 0.106 0.000 1.097 220 L HN 0.133 nan 8.230 nan 0.000 0.485 221 C N 0.649 120.059 119.300 0.183 0.000 2.657 221 C HA 0.414 4.874 4.460 0.001 0.000 0.404 221 C C 0.231 175.457 174.990 0.394 0.000 1.291 221 C CA -0.318 58.812 59.018 0.186 0.000 2.218 221 C CB -0.676 27.151 27.740 0.145 0.000 2.687 221 C HN 0.497 nan 8.230 nan 0.000 0.634 222 Y N -1.177 119.217 120.300 0.156 0.000 2.689 222 Y HA 0.671 5.221 4.550 0.000 0.000 0.333 222 Y C -1.248 174.692 175.900 0.067 0.000 1.208 222 Y CA -1.353 56.856 58.100 0.181 0.000 1.055 222 Y CB 0.349 38.903 38.460 0.157 0.000 1.304 222 Y HN 0.267 nan 8.280 nan 0.000 0.455 223 V N 2.315 122.397 119.914 0.281 0.000 2.407 223 V HA 0.631 4.751 4.120 0.001 0.000 0.278 223 V C 0.668 176.875 176.094 0.188 0.000 1.037 223 V CA -0.080 62.290 62.300 0.118 0.000 0.900 223 V CB 1.036 32.946 31.823 0.145 0.000 0.983 223 V HN 1.050 nan 8.190 nan 0.000 0.459 224 G N 2.352 111.165 108.800 0.021 0.000 2.406 224 G HA2 0.188 4.149 3.960 0.001 0.000 0.251 224 G HA3 0.188 4.149 3.960 0.001 0.000 0.251 224 G C 0.033 174.911 174.900 -0.037 0.000 1.271 224 G CA 0.003 45.087 45.100 -0.026 0.000 0.859 224 G HN 0.778 nan 8.290 nan 0.000 0.540 225 Y N 2.181 122.411 120.300 -0.117 0.000 2.269 225 Y HA 0.139 4.689 4.550 0.001 0.000 0.294 225 Y C 0.926 176.737 175.900 -0.147 0.000 1.120 225 Y CA 0.832 58.857 58.100 -0.126 0.000 1.159 225 Y CB 0.637 39.049 38.460 -0.079 0.000 1.024 225 Y HN 0.472 nan 8.280 nan 0.000 0.532 226 N N 0.929 119.571 118.700 -0.096 0.000 2.576 226 N HA 0.146 4.887 4.740 0.001 0.000 0.269 226 N C 0.453 175.867 175.510 -0.160 0.000 1.058 226 N CA -0.071 52.877 53.050 -0.170 0.000 0.860 226 N CB 0.673 39.113 38.487 -0.078 0.000 1.249 226 N HN 0.171 nan 8.380 nan 0.000 0.525 227 I N 1.926 122.394 120.570 -0.169 0.000 2.264 227 I HA -0.231 3.939 4.170 0.001 0.000 0.248 227 I C 2.048 178.094 176.117 -0.118 0.000 1.111 227 I CA 1.154 62.363 61.300 -0.153 0.000 1.382 227 I CB -0.610 37.357 38.000 -0.055 0.000 1.060 227 I HN 0.666 nan 8.210 nan 0.000 0.418 228 E N 0.427 120.578 120.200 -0.082 0.000 2.085 228 E HA -0.305 4.045 4.350 0.001 0.000 0.194 228 E C 2.189 178.752 176.600 -0.061 0.000 0.994 228 E CA 1.514 57.884 56.400 -0.050 0.000 0.801 228 E CB 0.061 29.735 29.700 -0.043 0.000 0.743 228 E HN 0.346 nan 8.360 nan 0.000 0.453 229 Q N 0.445 120.197 119.800 -0.081 0.000 2.079 229 Q HA -0.178 4.162 4.340 0.001 0.000 0.200 229 Q C 1.864 177.792 176.000 -0.121 0.000 0.974 229 Q CA 1.574 57.333 55.803 -0.073 0.000 0.840 229 Q CB 0.072 28.781 28.738 -0.049 0.000 0.898 229 Q HN 0.228 nan 8.270 nan 0.000 0.430 230 E N -0.116 119.932 120.200 -0.254 0.000 2.077 230 E HA -0.192 4.158 4.350 0.001 0.000 0.193 230 E C 1.963 178.418 176.600 -0.242 0.000 0.989 230 E CA 0.974 57.076 56.400 -0.495 0.000 0.800 230 E CB -0.119 28.779 29.700 -1.337 0.000 0.746 230 E HN 0.466 nan 8.360 nan 0.000 0.452 231 Q N 0.936 120.686 119.800 -0.084 0.000 2.061 231 Q HA -0.130 4.210 4.340 0.001 0.000 0.204 231 Q C 2.120 178.162 176.000 0.070 0.000 0.984 231 Q CA 1.196 57.064 55.803 0.108 0.000 0.846 231 Q CB -0.314 28.476 28.738 0.086 0.000 0.902 231 Q HN 0.295 nan 8.270 nan 0.000 0.421 232 K N 0.319 120.731 120.400 0.019 0.000 2.057 232 K HA -0.080 4.241 4.320 0.001 0.000 0.207 232 K C 2.309 178.927 176.600 0.031 0.000 1.049 232 K CA 0.842 57.141 56.287 0.020 0.000 0.931 232 K CB -0.166 32.336 32.500 0.002 0.000 0.714 232 K HN 0.138 nan 8.250 nan 0.000 0.440 233 L N 0.274 121.511 121.223 0.024 0.000 2.046 233 L HA -0.201 4.139 4.340 0.001 0.000 0.208 233 L C 2.570 179.490 176.870 0.084 0.000 1.077 233 L CA 1.221 56.087 54.840 0.043 0.000 0.747 233 L CB -0.565 41.515 42.059 0.035 0.000 0.896 233 L HN 0.235 nan 8.230 nan 0.000 0.432 234 A N -0.553 122.347 122.820 0.133 0.000 1.930 234 A HA -0.155 4.165 4.320 0.001 0.000 0.217 234 A C 2.077 179.719 177.584 0.097 0.000 1.175 234 A CA 1.422 53.555 52.037 0.161 0.000 0.627 234 A CB -0.377 18.782 19.000 0.265 0.000 0.815 234 A HN 0.282 nan 8.150 nan 0.000 0.443 235 L N -0.888 120.384 121.223 0.081 0.000 2.307 235 L HA 0.104 4.445 4.340 0.001 0.000 0.211 235 L C 1.998 178.892 176.870 0.039 0.000 1.099 235 L CA 1.564 56.435 54.840 0.053 0.000 0.816 235 L CB -0.383 41.705 42.059 0.048 0.000 0.952 235 L HN 0.441 nan 8.230 nan 0.000 0.455 236 E N -1.764 118.459 120.200 0.038 0.000 2.431 236 E HA 0.070 4.420 4.350 0.001 0.000 0.200 236 E C 0.554 177.171 176.600 0.027 0.000 0.995 236 E CA 0.538 56.955 56.400 0.027 0.000 0.915 236 E CB 0.541 30.253 29.700 0.021 0.000 0.930 236 E HN 0.469 nan 8.360 nan 0.000 0.496 237 T N -2.698 111.877 114.554 0.036 0.000 2.669 237 T HA 0.265 4.616 4.350 0.001 0.000 0.283 237 T C 0.625 175.351 174.700 0.043 0.000 1.019 237 T CA -0.241 61.880 62.100 0.034 0.000 1.039 237 T CB 1.597 70.484 68.868 0.031 0.000 1.374 237 T HN -0.081 nan 8.240 nan 0.000 0.523 238 T N -1.334 113.244 114.554 0.041 0.000 3.145 238 T HA 0.225 4.575 4.350 0.001 0.000 0.281 238 T C 1.868 176.599 174.700 0.052 0.000 1.003 238 T CA 0.440 62.569 62.100 0.048 0.000 0.901 238 T CB -0.479 68.412 68.868 0.038 0.000 1.112 238 T HN 0.938 nan 8.240 nan 0.000 0.535 239 V N -0.469 119.475 119.914 0.050 0.000 2.594 239 V HA 0.036 4.156 4.120 0.001 0.000 0.253 239 V C 1.914 178.050 176.094 0.069 0.000 1.069 239 V CA 1.066 63.394 62.300 0.047 0.000 1.082 239 V CB -1.011 30.832 31.823 0.032 0.000 0.680 239 V HN 0.384 nan 8.190 nan 0.000 0.469 240 L N 0.275 121.559 121.223 0.102 0.000 2.492 240 L HA 0.266 4.606 4.340 0.001 0.000 0.223 240 L C 0.993 177.942 176.870 0.132 0.000 1.132 240 L CA 0.495 55.428 54.840 0.154 0.000 0.850 240 L CB -0.294 41.900 42.059 0.226 0.000 0.966 240 L HN 0.235 nan 8.230 nan 0.000 0.454 241 V N 1.227 121.198 119.914 0.096 0.000 2.439 241 V HA 0.136 4.257 4.120 0.001 0.000 0.271 241 V C 0.319 176.459 176.094 0.078 0.000 1.040 241 V CA -0.403 61.947 62.300 0.084 0.000 1.002 241 V CB 0.370 32.235 31.823 0.070 0.000 1.000 241 V HN 0.132 nan 8.190 nan 0.000 0.477 242 E N 2.662 122.914 120.200 0.086 0.000 2.227 242 E HA 0.518 4.869 4.350 0.001 0.000 0.268 242 E C -0.646 176.007 176.600 0.088 0.000 0.907 242 E CA -0.474 55.976 56.400 0.083 0.000 0.786 242 E CB 2.285 32.043 29.700 0.098 0.000 1.191 242 E HN 0.573 nan 8.360 nan 0.000 0.411 243 S N 1.363 117.108 115.700 0.076 0.000 2.585 243 S HA 0.446 4.916 4.470 0.001 0.000 0.277 243 S C -0.857 173.809 174.600 0.109 0.000 1.241 243 S CA -0.511 57.734 58.200 0.076 0.000 1.041 243 S CB 0.618 63.841 63.200 0.039 0.000 0.987 243 S HN 0.436 nan 8.310 nan 0.000 0.512 244 Y N 1.155 121.439 120.300 -0.026 0.000 2.386 244 Y HA 0.331 4.881 4.550 0.000 0.000 0.334 244 Y C -0.493 175.386 175.900 -0.036 0.000 1.002 244 Y CA -0.494 57.586 58.100 -0.033 0.000 1.068 244 Y CB 1.314 39.746 38.460 -0.046 0.000 1.203 244 Y HN 0.565 nan 8.280 nan 0.000 0.443 245 T N 7.172 121.549 114.554 -0.294 0.000 2.729 245 T HA 0.398 4.748 4.350 0.001 0.000 0.296 245 T C 0.174 174.858 174.700 -0.027 0.000 0.928 245 T CA -0.318 61.705 62.100 -0.128 0.000 1.045 245 T CB -0.026 68.747 68.868 -0.159 0.000 0.902 245 T HN 0.479 nan 8.240 nan 0.000 0.500 246 L N 5.992 127.286 121.223 0.119 0.000 2.472 246 L HA 0.216 4.556 4.340 0.001 0.000 0.260 246 L C -0.610 176.312 176.870 0.087 0.000 1.209 246 L CA -1.926 53.017 54.840 0.173 0.000 0.817 246 L CB 0.372 42.511 42.059 0.133 0.000 1.106 246 L HN 0.405 nan 8.230 nan 0.000 0.479 247 P HA -0.187 nan 4.420 nan 0.000 0.219 247 P C 0.451 177.772 177.300 0.036 0.000 1.146 247 P CA 1.290 64.424 63.100 0.057 0.000 0.808 247 P CB -0.062 31.679 31.700 0.068 0.000 0.779 248 D N -1.703 118.719 120.400 0.036 0.000 2.328 248 D HA 0.111 4.752 4.640 0.001 0.000 0.226 248 D C 1.494 177.801 176.300 0.011 0.000 1.066 248 D CA 0.528 54.540 54.000 0.020 0.000 0.861 248 D CB -0.690 40.120 40.800 0.017 0.000 0.912 248 D HN 0.280 nan 8.370 nan 0.000 0.521 249 G N 0.099 108.905 108.800 0.010 0.000 2.234 249 G HA2 -0.318 3.643 3.960 0.001 0.000 0.235 249 G HA3 -0.318 3.643 3.960 0.001 0.000 0.235 249 G C 0.502 175.402 174.900 0.001 0.000 0.997 249 G CA -0.078 45.022 45.100 -0.000 0.000 0.623 249 G HN 0.460 nan 8.290 nan 0.000 0.514 250 R N 0.011 120.514 120.500 0.006 0.000 2.784 250 R HA 0.577 4.918 4.340 0.001 0.000 0.266 250 R C 0.260 176.564 176.300 0.008 0.000 1.044 250 R CA 0.332 56.434 56.100 0.004 0.000 1.151 250 R CB 0.397 30.694 30.300 -0.005 0.000 1.037 250 R HN 0.341 nan 8.270 nan 0.000 0.478 251 I N 3.423 123.999 120.570 0.010 0.000 2.465 251 I HA 0.383 4.553 4.170 0.001 0.000 0.291 251 I C 0.131 176.252 176.117 0.006 0.000 1.014 251 I CA -0.734 60.575 61.300 0.015 0.000 1.093 251 I CB 1.622 39.631 38.000 0.015 0.000 1.267 251 I HN 0.541 nan 8.210 nan 0.000 0.431 252 I N 2.240 122.794 120.570 -0.028 0.000 3.170 252 I HA 0.637 4.807 4.170 0.001 0.000 0.312 252 I C -1.082 175.029 176.117 -0.009 0.000 1.085 252 I CA -0.981 60.231 61.300 -0.146 0.000 0.999 252 I CB 2.158 39.751 38.000 -0.680 0.000 1.233 252 I HN 0.427 nan 8.210 nan 0.000 0.467 253 K N 1.958 122.404 120.400 0.076 0.000 2.324 253 K HA 0.703 5.024 4.320 0.001 0.000 0.253 253 K C -1.571 175.105 176.600 0.126 0.000 0.932 253 K CA -0.793 55.566 56.287 0.120 0.000 0.799 253 K CB 2.794 35.383 32.500 0.147 0.000 1.154 253 K HN 0.466 nan 8.250 nan 0.000 0.425 254 V N 1.539 121.499 119.914 0.077 0.000 2.540 254 V HA 0.562 4.683 4.120 0.001 0.000 0.302 254 V C 0.322 176.446 176.094 0.050 0.000 1.035 254 V CA -0.506 61.819 62.300 0.043 0.000 0.873 254 V CB 1.463 33.281 31.823 -0.008 0.000 0.992 254 V HN 1.082 nan 8.190 nan 0.000 0.428 255 G N 2.554 111.367 108.800 0.022 0.000 2.710 255 G HA2 0.404 4.364 3.960 0.001 0.000 0.198 255 G HA3 0.404 4.364 3.960 0.001 0.000 0.198 255 G C 1.186 176.080 174.900 -0.009 0.000 1.797 255 G CA 0.541 45.669 45.100 0.047 0.000 0.759 255 G HN 0.898 nan 8.290 nan 0.000 0.808 256 G N 1.341 110.102 108.800 -0.066 0.000 2.462 256 G HA2 -0.119 3.842 3.960 0.001 0.000 0.220 256 G HA3 -0.119 3.842 3.960 0.001 0.000 0.220 256 G C 1.431 175.822 174.900 -0.848 0.000 1.121 256 G CA 1.601 46.503 45.100 -0.330 0.000 0.758 256 G HN 0.583 nan 8.290 nan 0.000 0.559 257 E N 1.014 120.930 120.200 -0.473 0.000 2.333 257 E HA -0.119 4.231 4.350 0.001 0.000 0.198 257 E C 2.214 178.540 176.600 -0.458 0.000 1.007 257 E CA 0.431 56.545 56.400 -0.477 0.000 0.845 257 E CB -0.363 29.157 29.700 -0.299 0.000 0.766 257 E HN 0.437 nan 8.360 nan 0.000 0.507 258 R N 0.387 120.666 120.500 -0.369 0.000 2.096 258 R HA -0.094 4.246 4.340 0.001 0.000 0.235 258 R C 2.191 178.210 176.300 -0.468 0.000 1.127 258 R CA 1.975 57.919 56.100 -0.260 0.000 0.968 258 R CB -0.431 29.862 30.300 -0.012 0.000 0.861 258 R HN 0.401 nan 8.270 nan 0.000 0.440 259 F N -0.983 118.614 119.950 -0.588 0.000 2.717 259 F HA 0.353 4.880 4.527 0.001 0.000 0.295 259 F C 1.445 177.043 175.800 -0.337 0.000 1.117 259 F CA -0.364 57.236 58.000 -0.667 0.000 1.361 259 F CB -0.059 38.478 39.000 -0.771 0.000 1.112 259 F HN -0.203 nan 8.300 nan 0.000 0.594 260 E N 1.433 121.130 120.200 -0.840 0.000 2.106 260 E HA -0.083 4.267 4.350 0.001 0.000 0.192 260 E C 2.422 178.897 176.600 -0.208 0.000 0.984 260 E CA 1.029 57.133 56.400 -0.494 0.000 0.806 260 E CB -0.175 29.159 29.700 -0.611 0.000 0.750 260 E HN 0.516 nan 8.360 nan 0.000 0.458 261 A N 1.685 124.338 122.820 -0.278 0.000 1.873 261 A HA -0.089 4.231 4.320 0.001 0.000 0.215 261 A C -0.342 177.264 177.584 0.036 0.000 1.186 261 A CA 1.085 53.075 52.037 -0.080 0.000 0.616 261 A CB -1.375 17.518 19.000 -0.177 0.000 0.823 261 A HN 0.127 nan 8.150 nan 0.000 0.442 262 P HA -0.086 nan 4.420 nan 0.000 0.223 262 P C 1.100 178.384 177.300 -0.027 0.000 1.151 262 P CA 1.285 64.218 63.100 -0.278 0.000 0.787 262 P CB 0.073 31.390 31.700 -0.638 0.000 0.788 263 E N 0.360 120.583 120.200 0.038 0.000 2.333 263 E HA -0.153 4.198 4.350 0.001 0.000 0.198 263 E C 1.843 178.512 176.600 0.115 0.000 1.007 263 E CA 1.025 57.500 56.400 0.125 0.000 0.845 263 E CB -1.024 28.734 29.700 0.096 0.000 0.766 263 E HN 0.074 nan 8.360 nan 0.000 0.507 264 A N 0.348 123.187 122.820 0.032 0.000 1.940 264 A HA -0.179 4.142 4.320 0.001 0.000 0.219 264 A C 2.159 179.691 177.584 -0.087 0.000 1.176 264 A CA 1.359 53.322 52.037 -0.123 0.000 0.631 264 A CB -0.702 18.163 19.000 -0.224 0.000 0.814 264 A HN 0.376 nan 8.150 nan 0.000 0.446 265 L N -2.288 118.910 121.223 -0.042 0.000 2.187 265 L HA -0.190 4.150 4.340 0.001 0.000 0.213 265 L C 2.023 178.688 176.870 -0.340 0.000 1.100 265 L CA 1.314 56.041 54.840 -0.188 0.000 0.765 265 L CB -0.374 41.538 42.059 -0.246 0.000 0.904 265 L HN 0.493 nan 8.230 nan 0.000 0.437 266 F N -1.685 118.230 119.950 -0.059 0.000 2.694 266 F HA 0.140 4.668 4.527 0.001 0.000 0.292 266 F C 1.037 176.807 175.800 -0.051 0.000 1.121 266 F CA -0.090 57.887 58.000 -0.038 0.000 1.352 266 F CB 0.458 39.442 39.000 -0.026 0.000 1.107 266 F HN -0.069 nan 8.300 nan 0.000 0.597 267 Q N 0.450 120.282 119.800 0.053 0.000 2.932 267 Q HA 0.200 4.540 4.340 0.001 0.000 0.248 267 Q C -2.136 173.705 176.000 -0.265 0.000 0.982 267 Q CA -1.608 54.137 55.803 -0.098 0.000 0.730 267 Q CB 1.471 30.101 28.738 -0.180 0.000 1.249 267 Q HN -0.011 nan 8.270 nan 0.000 0.476 268 P HA -0.247 nan 4.420 nan 0.000 0.216 268 P C 0.859 178.052 177.300 -0.177 0.000 1.150 268 P CA 1.495 64.501 63.100 -0.155 0.000 0.843 268 P CB 0.098 31.754 31.700 -0.073 0.000 0.787 269 H N -1.118 117.917 119.070 -0.058 0.000 2.492 269 H HA -0.099 4.457 4.556 0.001 0.000 0.296 269 H C 1.650 176.933 175.328 -0.076 0.000 1.095 269 H CA 0.987 57.003 56.048 -0.053 0.000 1.281 269 H CB -1.694 28.054 29.762 -0.025 0.000 1.374 269 H HN 0.106 nan 8.280 nan 0.000 0.545 270 L N 0.452 121.319 121.223 -0.592 0.000 2.131 270 L HA -0.089 4.251 4.340 0.001 0.000 0.210 270 L C 1.671 178.309 176.870 -0.388 0.000 1.092 270 L CA 1.540 56.139 54.840 -0.400 0.000 0.759 270 L CB -0.288 41.510 42.059 -0.436 0.000 0.903 270 L HN 0.576 nan 8.230 nan 0.000 0.435 271 I N -4.706 115.616 120.570 -0.413 0.000 3.762 271 I HA 0.262 4.433 4.170 0.001 0.000 0.333 271 I C 0.062 176.080 176.117 -0.165 0.000 1.566 271 I CA -0.385 60.694 61.300 -0.368 0.000 1.129 271 I CB 0.133 37.852 38.000 -0.469 0.000 1.218 271 I HN 0.109 nan 8.210 nan 0.000 0.456 272 N N 1.686 120.329 118.700 -0.094 0.000 2.746 272 N HA -0.112 4.628 4.740 0.001 0.000 0.250 272 N C -0.978 174.507 175.510 -0.042 0.000 1.055 272 N CA 0.529 53.556 53.050 -0.038 0.000 0.699 272 N CB -0.513 37.955 38.487 -0.031 0.000 0.919 272 N HN 0.355 nan 8.380 nan 0.000 0.548 273 V N 0.739 120.626 119.914 -0.044 0.000 2.577 273 V HA 0.261 4.381 4.120 0.001 0.000 0.303 273 V C 0.321 176.407 176.094 -0.013 0.000 1.042 273 V CA -0.818 61.457 62.300 -0.040 0.000 0.872 273 V CB 2.330 34.111 31.823 -0.071 0.000 0.998 273 V HN 0.060 nan 8.190 nan 0.000 0.423 274 E N 2.309 122.505 120.200 -0.007 0.000 2.338 274 E HA 0.640 4.990 4.350 0.001 0.000 0.272 274 E C 0.340 176.940 176.600 0.000 0.000 1.029 274 E CA 0.912 57.315 56.400 0.006 0.000 0.872 274 E CB 1.638 31.340 29.700 0.003 0.000 1.015 274 E HN 1.029 nan 8.360 nan 0.000 0.417 275 G N 0.786 109.594 108.800 0.013 0.000 2.343 275 G HA2 0.061 4.021 3.960 0.001 0.000 0.289 275 G HA3 0.061 4.021 3.960 0.001 0.000 0.289 275 G C -0.022 174.891 174.900 0.023 0.000 1.295 275 G CA -0.116 44.988 45.100 0.007 0.000 0.869 275 G HN 0.444 nan 8.290 nan 0.000 0.522 276 V N -2.625 117.300 119.914 0.018 0.000 3.604 276 V HA 0.673 4.793 4.120 0.001 0.000 0.277 276 V C 1.158 177.271 176.094 0.033 0.000 1.399 276 V CA 0.723 63.047 62.300 0.038 0.000 1.034 276 V CB 0.048 31.903 31.823 0.052 0.000 0.824 276 V HN 2.829 nan 8.190 nan 0.000 0.439 277 G N 0.040 108.831 108.800 -0.015 0.000 3.209 277 G HA2 -0.031 3.930 3.960 0.001 0.000 0.686 277 G HA3 -0.031 3.930 3.960 0.001 0.000 0.686 277 G C 0.052 174.882 174.900 -0.116 0.000 1.065 277 G CA 0.035 45.095 45.100 -0.065 0.000 0.812 277 G HN 0.931 nan 8.290 nan 0.000 0.573 278 V N 2.127 121.880 119.914 -0.268 0.000 2.311 278 V HA -0.215 3.905 4.120 0.001 0.000 0.256 278 V C 2.983 179.002 176.094 -0.125 0.000 1.077 278 V CA 4.085 66.236 62.300 -0.249 0.000 1.067 278 V CB -0.824 30.752 31.823 -0.412 0.000 0.659 278 V HN 2.234 nan 8.190 nan 0.000 0.451 279 A N -0.992 121.773 122.820 -0.092 0.000 1.840 279 A HA -0.232 4.088 4.320 0.001 0.000 0.214 279 A C 2.226 179.899 177.584 0.148 0.000 1.198 279 A CA 1.766 53.867 52.037 0.107 0.000 0.608 279 A CB -0.759 18.405 19.000 0.274 0.000 0.839 279 A HN 0.709 nan 8.150 nan 0.000 0.443 280 E N -0.363 119.916 120.200 0.131 0.000 2.153 280 E HA -0.162 4.189 4.350 0.001 0.000 0.194 280 E C 1.932 178.648 176.600 0.192 0.000 0.988 280 E CA 0.894 57.397 56.400 0.171 0.000 0.811 280 E CB -0.173 29.599 29.700 0.121 0.000 0.746 280 E HN 0.588 nan 8.360 nan 0.000 0.466 281 L N 0.427 121.711 121.223 0.101 0.000 1.994 281 L HA -0.186 4.154 4.340 0.001 0.000 0.208 281 L C 2.558 179.479 176.870 0.084 0.000 1.071 281 L CA 1.059 55.938 54.840 0.066 0.000 0.745 281 L CB -0.321 41.742 42.059 0.005 0.000 0.892 281 L HN 0.315 nan 8.230 nan 0.000 0.431 282 L N -0.524 120.753 121.223 0.091 0.000 2.043 282 L HA -0.299 4.041 4.340 0.001 0.000 0.212 282 L C 2.272 179.244 176.870 0.170 0.000 1.075 282 L CA 1.918 56.816 54.840 0.097 0.000 0.752 282 L CB -0.877 41.249 42.059 0.113 0.000 0.891 282 L HN 0.250 nan 8.230 nan 0.000 0.432 283 F N 0.866 120.883 119.950 0.111 0.000 2.026 283 F HA -0.271 4.256 4.527 0.000 0.000 0.296 283 F C 2.263 178.138 175.800 0.125 0.000 1.133 283 F CA 2.343 60.453 58.000 0.183 0.000 1.188 283 F CB -0.897 38.211 39.000 0.179 0.000 0.968 283 F HN 0.311 nan 8.300 nan 0.000 0.476 284 N N -0.771 117.949 118.700 0.034 0.000 2.036 284 N HA -0.240 4.500 4.740 0.001 0.000 0.195 284 N C 1.664 177.097 175.510 -0.128 0.000 1.037 284 N CA 2.199 55.190 53.050 -0.099 0.000 0.855 284 N CB -0.586 37.921 38.487 0.034 0.000 1.033 284 N HN 0.304 nan 8.380 nan 0.000 0.423 285 T N 1.449 115.961 114.554 -0.071 0.000 2.680 285 T HA -0.176 4.175 4.350 0.001 0.000 0.268 285 T C 1.920 176.535 174.700 -0.140 0.000 1.033 285 T CA 1.092 63.136 62.100 -0.093 0.000 1.152 285 T CB -0.271 68.543 68.868 -0.090 0.000 0.859 285 T HN 0.242 nan 8.240 nan 0.000 0.452 286 I N 0.392 120.845 120.570 -0.194 0.000 2.333 286 I HA -0.098 4.072 4.170 0.001 0.000 0.246 286 I C 2.826 178.792 176.117 -0.252 0.000 1.106 286 I CA 0.836 61.981 61.300 -0.259 0.000 1.411 286 I CB -0.344 37.349 38.000 -0.511 0.000 1.082 286 I HN 0.158 nan 8.210 nan 0.000 0.420 287 Q N 0.924 120.532 119.800 -0.320 0.000 2.124 287 Q HA -0.102 4.238 4.340 0.001 0.000 0.202 287 Q C 1.925 177.838 176.000 -0.145 0.000 0.977 287 Q CA 1.442 57.084 55.803 -0.267 0.000 0.850 287 Q CB -0.383 28.089 28.738 -0.444 0.000 0.901 287 Q HN 0.480 nan 8.270 nan 0.000 0.429 288 A N 0.316 123.062 122.820 -0.123 0.000 2.324 288 A HA 0.419 4.739 4.320 0.001 0.000 0.240 288 A C 0.435 177.999 177.584 -0.033 0.000 1.347 288 A CA 0.559 52.559 52.037 -0.062 0.000 1.036 288 A CB -0.489 18.484 19.000 -0.045 0.000 0.917 288 A HN 0.198 nan 8.150 nan 0.000 0.519 289 A N -0.529 122.266 122.820 -0.041 0.000 2.479 289 A HA 0.598 4.919 4.320 0.001 0.000 0.296 289 A C -0.975 176.574 177.584 -0.058 0.000 1.121 289 A CA -0.882 51.146 52.037 -0.016 0.000 0.743 289 A CB 0.481 19.518 19.000 0.061 0.000 1.323 289 A HN 0.304 nan 8.150 nan 0.000 0.415 290 D N 1.488 121.830 120.400 -0.097 0.000 2.662 290 D HA 0.004 4.644 4.640 0.001 0.000 0.233 290 D C 1.202 177.432 176.300 -0.117 0.000 1.129 290 D CA 0.092 54.016 54.000 -0.128 0.000 0.851 290 D CB 0.196 40.865 40.800 -0.218 0.000 1.152 290 D HN 0.329 nan 8.370 nan 0.000 0.507 291 I N 1.944 122.473 120.570 -0.067 0.000 2.530 291 I HA -0.214 3.957 4.170 0.001 0.000 0.257 291 I C 1.306 177.397 176.117 -0.043 0.000 1.179 291 I CA 1.215 62.495 61.300 -0.034 0.000 1.440 291 I CB -0.636 37.358 38.000 -0.009 0.000 1.087 291 I HN 0.349 nan 8.210 nan 0.000 0.440 292 D N 0.505 120.858 120.400 -0.077 0.000 2.123 292 D HA -0.108 4.532 4.640 0.001 0.000 0.200 292 D C 2.302 178.532 176.300 -0.117 0.000 0.976 292 D CA 1.977 55.933 54.000 -0.074 0.000 0.831 292 D CB -0.280 40.476 40.800 -0.073 0.000 0.974 292 D HN 0.405 nan 8.370 nan 0.000 0.469 293 T N -1.717 112.691 114.554 -0.243 0.000 3.035 293 T HA 0.070 4.420 4.350 0.001 0.000 0.259 293 T C 1.892 176.380 174.700 -0.355 0.000 1.078 293 T CA 0.068 61.923 62.100 -0.409 0.000 1.132 293 T CB 0.009 68.362 68.868 -0.859 0.000 0.900 293 T HN -0.040 nan 8.240 nan 0.000 0.480 294 R N 1.279 121.657 120.500 -0.204 0.000 2.140 294 R HA -0.127 4.214 4.340 0.001 0.000 0.250 294 R C 2.738 179.047 176.300 0.015 0.000 1.150 294 R CA 1.993 58.032 56.100 -0.101 0.000 0.966 294 R CB -0.587 29.695 30.300 -0.031 0.000 0.869 294 R HN 0.411 nan 8.270 nan 0.000 0.445 295 S N 0.049 115.798 115.700 0.081 0.000 2.387 295 S HA -0.114 4.357 4.470 0.001 0.000 0.226 295 S C 1.696 176.399 174.600 0.173 0.000 1.026 295 S CA 0.979 59.286 58.200 0.179 0.000 0.972 295 S CB -0.062 63.215 63.200 0.129 0.000 0.814 295 S HN 0.268 nan 8.310 nan 0.000 0.477 296 E N 1.436 121.685 120.200 0.083 0.000 2.072 296 E HA -0.031 4.320 4.350 0.001 0.000 0.191 296 E C 1.564 178.341 176.600 0.295 0.000 0.985 296 E CA 1.333 57.814 56.400 0.134 0.000 0.801 296 E CB -0.436 29.261 29.700 -0.006 0.000 0.750 296 E HN 0.600 nan 8.360 nan 0.000 0.452 297 F N -0.825 119.181 119.950 0.094 0.000 2.051 297 F HA -0.256 4.271 4.527 0.001 0.000 0.296 297 F C 2.136 178.004 175.800 0.112 0.000 1.122 297 F CA 1.053 59.085 58.000 0.054 0.000 1.201 297 F CB -0.500 38.434 39.000 -0.109 0.000 0.978 297 F HN 0.107 nan 8.300 nan 0.000 0.472 298 Y N 0.732 121.202 120.300 0.282 0.000 2.096 298 Y HA -0.334 4.216 4.550 0.001 0.000 0.278 298 Y C 2.133 178.091 175.900 0.097 0.000 1.192 298 Y CA 1.598 59.784 58.100 0.144 0.000 1.143 298 Y CB -0.362 38.142 38.460 0.075 0.000 0.963 298 Y HN 0.083 nan 8.280 nan 0.000 0.505 299 K N -0.341 120.223 120.400 0.273 0.000 2.589 299 K HA 0.021 4.341 4.320 0.001 0.000 0.204 299 K C -0.763 175.750 176.600 -0.145 0.000 1.029 299 K CA 0.635 56.961 56.287 0.065 0.000 1.177 299 K CB -0.274 32.245 32.500 0.031 0.000 0.902 299 K HN 0.401 nan 8.250 nan 0.000 0.501 300 H N 0.603 119.771 119.070 0.164 0.000 2.947 300 H HA 0.342 4.899 4.556 0.001 0.000 0.222 300 H C -1.215 174.175 175.328 0.103 0.000 1.414 300 H CA -0.438 55.690 56.048 0.134 0.000 1.224 300 H CB 0.325 30.186 29.762 0.165 0.000 2.100 300 H HN 0.112 nan 8.280 nan 0.000 0.524 301 I N 1.530 122.184 120.570 0.140 0.000 2.304 301 I HA 0.242 4.412 4.170 0.001 0.000 0.291 301 I C -0.323 175.841 176.117 0.078 0.000 1.018 301 I CA -0.764 60.594 61.300 0.097 0.000 1.260 301 I CB 1.410 39.474 38.000 0.106 0.000 1.390 301 I HN 0.083 nan 8.210 nan 0.000 0.475 302 V N 7.981 127.936 119.914 0.068 0.000 2.604 302 V HA 0.481 4.601 4.120 0.001 0.000 0.305 302 V C -0.537 175.587 176.094 0.050 0.000 1.043 302 V CA -0.654 61.683 62.300 0.062 0.000 0.888 302 V CB 1.887 33.755 31.823 0.074 0.000 0.995 302 V HN 0.401 nan 8.190 nan 0.000 0.429 303 L N 4.827 126.080 121.223 0.049 0.000 2.399 303 L HA 0.732 5.072 4.340 0.001 0.000 0.266 303 L C 0.292 177.185 176.870 0.038 0.000 1.114 303 L CA 0.408 55.274 54.840 0.044 0.000 0.804 303 L CB 1.284 43.372 42.059 0.049 0.000 1.146 303 L HN 0.843 nan 8.230 nan 0.000 0.451 304 S N -0.018 115.701 115.700 0.033 0.000 2.537 304 S HA 0.804 5.274 4.470 0.001 0.000 0.271 304 S C -0.636 173.976 174.600 0.020 0.000 1.148 304 S CA 0.203 58.423 58.200 0.032 0.000 0.868 304 S CB 1.504 64.733 63.200 0.048 0.000 1.115 304 S HN 1.353 nan 8.310 nan 0.000 0.461 305 G N 1.628 110.430 108.800 0.004 0.000 2.629 305 G HA2 0.206 4.166 3.960 0.001 0.000 0.686 305 G HA3 0.206 4.166 3.960 0.001 0.000 0.686 305 G C 0.725 175.583 174.900 -0.070 0.000 1.232 305 G CA -0.024 45.070 45.100 -0.010 0.000 0.803 305 G HN 1.553 nan 8.290 nan 0.000 0.638 306 G N -0.370 108.381 108.800 -0.083 0.000 2.432 306 G HA2 0.052 4.013 3.960 0.001 0.000 0.219 306 G HA3 0.052 4.013 3.960 0.001 0.000 0.219 306 G C 1.871 176.665 174.900 -0.177 0.000 1.135 306 G CA 1.946 46.963 45.100 -0.138 0.000 0.767 306 G HN 1.404 nan 8.290 nan 0.000 0.550 307 S N 0.085 115.723 115.700 -0.105 0.000 2.607 307 S HA 0.004 4.474 4.470 0.001 0.000 0.224 307 S C 2.183 176.773 174.600 -0.016 0.000 0.969 307 S CA 1.183 59.331 58.200 -0.088 0.000 0.927 307 S CB -0.038 63.205 63.200 0.071 0.000 0.772 307 S HN 0.670 nan 8.310 nan 0.000 0.533 308 T N -1.476 113.056 114.554 -0.036 0.000 3.086 308 T HA 0.260 4.611 4.350 0.001 0.000 0.250 308 T C 1.284 175.987 174.700 0.005 0.000 1.074 308 T CA -0.108 62.015 62.100 0.038 0.000 0.988 308 T CB -0.110 68.777 68.868 0.032 0.000 0.988 308 T HN 0.114 nan 8.240 nan 0.000 0.530 309 M N 0.658 120.181 119.600 -0.128 0.000 2.595 309 M HA 0.273 4.754 4.480 0.001 0.000 0.248 309 M C -0.403 175.856 176.300 -0.069 0.000 1.119 309 M CA -0.333 54.891 55.300 -0.126 0.000 1.079 309 M CB -1.072 31.412 32.600 -0.195 0.000 1.472 309 M HN 0.273 nan 8.290 nan 0.000 0.501 310 Y N 1.947 122.290 120.300 0.071 0.000 2.802 310 Y HA 0.024 4.575 4.550 0.001 0.000 0.333 310 Y C -1.704 174.270 175.900 0.124 0.000 1.244 310 Y CA -1.778 56.389 58.100 0.112 0.000 1.558 310 Y CB -0.984 37.561 38.460 0.141 0.000 1.233 310 Y HN 0.099 nan 8.280 nan 0.000 0.547 311 P HA 0.056 nan 4.420 nan 0.000 0.262 311 P C 0.863 178.284 177.300 0.202 0.000 1.182 311 P CA 1.651 64.850 63.100 0.166 0.000 0.761 311 P CB 0.612 32.366 31.700 0.090 0.000 0.795 312 G N 2.063 110.943 108.800 0.133 0.000 2.241 312 G HA2 -0.327 3.634 3.960 0.001 0.000 0.244 312 G HA3 -0.327 3.634 3.960 0.001 0.000 0.244 312 G C 0.750 175.756 174.900 0.177 0.000 0.998 312 G CA 0.279 45.460 45.100 0.135 0.000 0.621 312 G HN 0.556 nan 8.290 nan 0.000 0.519 313 L N 2.151 123.509 121.223 0.224 0.000 1.997 313 L HA 0.055 4.395 4.340 0.001 0.000 0.216 313 L C 0.421 177.428 176.870 0.227 0.000 1.074 313 L CA 3.528 58.530 54.840 0.270 0.000 0.763 313 L CB -1.388 40.850 42.059 0.298 0.000 0.890 313 L HN 0.262 nan 8.230 nan 0.000 0.434 314 P HA -0.123 nan 4.420 nan 0.000 0.216 314 P C 1.799 179.180 177.300 0.136 0.000 1.150 314 P CA 1.918 65.097 63.100 0.132 0.000 0.843 314 P CB -0.027 31.726 31.700 0.087 0.000 0.787 315 S N -0.950 114.833 115.700 0.137 0.000 2.387 315 S HA -0.112 4.359 4.470 0.001 0.000 0.226 315 S C 2.022 176.801 174.600 0.299 0.000 1.026 315 S CA 0.957 59.264 58.200 0.180 0.000 0.972 315 S CB -0.532 62.708 63.200 0.066 0.000 0.814 315 S HN 0.038 nan 8.310 nan 0.000 0.477 316 R N 1.871 122.512 120.500 0.234 0.000 2.081 316 R HA 0.093 4.434 4.340 0.001 0.000 0.235 316 R C 1.960 178.311 176.300 0.084 0.000 1.131 316 R CA 1.312 57.446 56.100 0.057 0.000 0.960 316 R CB -0.997 29.210 30.300 -0.154 0.000 0.856 316 R HN 0.382 nan 8.270 nan 0.000 0.436 317 L N 0.270 121.624 121.223 0.218 0.000 2.012 317 L HA -0.193 4.147 4.340 0.001 0.000 0.210 317 L C 2.335 179.290 176.870 0.141 0.000 1.073 317 L CA 2.006 56.991 54.840 0.241 0.000 0.748 317 L CB -0.546 41.645 42.059 0.222 0.000 0.891 317 L HN 0.341 nan 8.230 nan 0.000 0.431 318 E N -0.251 120.020 120.200 0.118 0.000 2.058 318 E HA -0.280 4.071 4.350 0.001 0.000 0.194 318 E C 2.273 178.896 176.600 0.039 0.000 0.997 318 E CA 1.179 57.624 56.400 0.075 0.000 0.801 318 E CB -0.199 29.552 29.700 0.084 0.000 0.746 318 E HN 0.346 nan 8.360 nan 0.000 0.450 319 R N 1.051 121.573 120.500 0.037 0.000 2.092 319 R HA -0.186 4.154 4.340 0.001 0.000 0.231 319 R C 2.067 178.309 176.300 -0.096 0.000 1.119 319 R CA 1.475 57.531 56.100 -0.074 0.000 0.970 319 R CB 0.055 30.165 30.300 -0.317 0.000 0.864 319 R HN 0.030 nan 8.270 nan 0.000 0.440 320 E N 0.391 120.558 120.200 -0.055 0.000 2.047 320 E HA -0.113 4.237 4.350 0.001 0.000 0.191 320 E C 1.945 178.517 176.600 -0.047 0.000 0.987 320 E CA 1.142 57.523 56.400 -0.031 0.000 0.799 320 E CB -0.065 29.686 29.700 0.085 0.000 0.752 320 E HN 0.318 nan 8.360 nan 0.000 0.449 321 L N 0.307 121.526 121.223 -0.007 0.000 2.083 321 L HA -0.172 4.169 4.340 0.001 0.000 0.209 321 L C 2.331 179.145 176.870 -0.094 0.000 1.083 321 L CA 1.230 56.051 54.840 -0.032 0.000 0.752 321 L CB -0.348 41.737 42.059 0.043 0.000 0.899 321 L HN 0.088 nan 8.230 nan 0.000 0.433 322 K N -0.266 120.091 120.400 -0.071 0.000 2.097 322 K HA -0.195 4.125 4.320 0.001 0.000 0.206 322 K C 2.156 178.736 176.600 -0.034 0.000 1.049 322 K CA 1.283 57.542 56.287 -0.048 0.000 0.933 322 K CB -0.086 32.392 32.500 -0.038 0.000 0.717 322 K HN 0.400 nan 8.250 nan 0.000 0.442 323 Q N 0.678 120.429 119.800 -0.082 0.000 2.016 323 Q HA -0.098 4.242 4.340 0.001 0.000 0.200 323 Q C 2.251 178.161 176.000 -0.150 0.000 0.978 323 Q CA 1.196 56.941 55.803 -0.098 0.000 0.833 323 Q CB -0.111 28.563 28.738 -0.106 0.000 0.895 323 Q HN 0.254 nan 8.270 nan 0.000 0.427 324 L N -0.576 120.482 121.223 -0.275 0.000 2.012 324 L HA -0.243 4.097 4.340 0.001 0.000 0.210 324 L C 2.405 178.977 176.870 -0.496 0.000 1.073 324 L CA 1.381 55.901 54.840 -0.534 0.000 0.748 324 L CB -0.618 40.804 42.059 -1.063 0.000 0.891 324 L HN 0.268 nan 8.230 nan 0.000 0.431 325 Y N 0.501 120.502 120.300 -0.499 0.000 2.081 325 Y HA -0.358 4.192 4.550 0.001 0.000 0.280 325 Y C 2.441 178.307 175.900 -0.057 0.000 1.163 325 Y CA 1.934 59.959 58.100 -0.124 0.000 1.135 325 Y CB -0.471 37.946 38.460 -0.071 0.000 0.970 325 Y HN 0.032 nan 8.280 nan 0.000 0.498 326 L N 0.671 121.904 121.223 0.016 0.000 1.963 326 L HA -0.276 4.064 4.340 0.001 0.000 0.220 326 L C 2.500 179.323 176.870 -0.078 0.000 1.076 326 L CA 2.725 57.546 54.840 -0.033 0.000 0.772 326 L CB -1.176 40.877 42.059 -0.010 0.000 0.892 326 L HN 0.486 nan 8.230 nan 0.000 0.435 327 E N -0.791 119.362 120.200 -0.078 0.000 2.038 327 E HA -0.266 4.085 4.350 0.001 0.000 0.195 327 E C 2.258 178.828 176.600 -0.049 0.000 1.000 327 E CA 1.686 58.049 56.400 -0.062 0.000 0.803 327 E CB -0.111 29.551 29.700 -0.064 0.000 0.750 327 E HN 0.542 nan 8.360 nan 0.000 0.448 328 R N -0.441 120.034 120.500 -0.043 0.000 2.156 328 R HA 0.076 4.416 4.340 0.001 0.000 0.207 328 R C 2.343 178.661 176.300 0.030 0.000 1.040 328 R CA 0.764 56.889 56.100 0.041 0.000 1.013 328 R CB 0.338 30.743 30.300 0.176 0.000 0.931 328 R HN 0.093 nan 8.270 nan 0.000 0.465 329 V N 0.905 120.780 119.914 -0.066 0.000 2.575 329 V HA -0.000 4.120 4.120 0.001 0.000 0.242 329 V C 1.757 177.690 176.094 -0.269 0.000 1.045 329 V CA 1.042 63.218 62.300 -0.206 0.000 1.065 329 V CB -0.012 31.505 31.823 -0.510 0.000 0.717 329 V HN 0.210 nan 8.190 nan 0.000 0.467 330 L N 0.316 121.346 121.223 -0.321 0.000 2.612 330 L HA 0.211 4.551 4.340 0.001 0.000 0.230 330 L C 2.011 178.825 176.870 -0.095 0.000 1.140 330 L CA 0.775 55.502 54.840 -0.189 0.000 0.896 330 L CB -0.972 40.994 42.059 -0.155 0.000 1.065 330 L HN 0.525 nan 8.230 nan 0.000 0.447 331 K N 0.222 120.573 120.400 -0.082 0.000 3.539 331 K HA -0.291 4.030 4.320 0.001 0.000 0.283 331 K C 1.215 177.793 176.600 -0.037 0.000 1.072 331 K CA 1.799 58.059 56.287 -0.045 0.000 1.092 331 K CB -2.364 30.116 32.500 -0.032 0.000 1.433 331 K HN 0.765 nan 8.250 nan 0.000 0.429 332 G N -3.006 105.770 108.800 -0.040 0.000 2.834 332 G HA2 0.477 4.437 3.960 0.001 0.000 0.217 332 G HA3 0.477 4.437 3.960 0.001 0.000 0.217 332 G C 0.159 175.049 174.900 -0.018 0.000 0.974 332 G CA 0.950 46.034 45.100 -0.027 0.000 0.826 332 G HN 1.844 nan 8.290 nan 0.000 0.584 333 D N 0.770 121.159 120.400 -0.018 0.000 2.383 333 D HA 0.763 5.403 4.640 0.001 0.000 0.245 333 D C 1.756 178.058 176.300 0.003 0.000 1.263 333 D CA 0.429 54.425 54.000 -0.006 0.000 0.936 333 D CB 0.679 41.477 40.800 -0.005 0.000 1.053 333 D HN 1.286 nan 8.370 nan 0.000 0.507 334 V N 0.574 120.490 119.914 0.004 0.000 2.688 334 V HA 0.076 4.196 4.120 0.001 0.000 0.256 334 V C 2.476 178.580 176.094 0.016 0.000 1.084 334 V CA 3.033 65.338 62.300 0.009 0.000 1.103 334 V CB -1.104 30.722 31.823 0.004 0.000 0.688 334 V HN 0.787 nan 8.190 nan 0.000 0.480 335 E N 0.350 120.560 120.200 0.016 0.000 2.216 335 E HA -0.009 4.342 4.350 0.001 0.000 0.192 335 E C 2.282 178.900 176.600 0.030 0.000 0.988 335 E CA 1.667 58.079 56.400 0.019 0.000 0.834 335 E CB -0.714 28.995 29.700 0.015 0.000 0.772 335 E HN 0.891 nan 8.360 nan 0.000 0.479 336 K N -0.067 120.355 120.400 0.038 0.000 2.228 336 K HA 0.464 4.785 4.320 0.001 0.000 0.202 336 K C 2.637 179.293 176.600 0.094 0.000 1.051 336 K CA 1.300 57.624 56.287 0.061 0.000 0.960 336 K CB -1.514 31.020 32.500 0.057 0.000 0.743 336 K HN 1.021 nan 8.250 nan 0.000 0.458 337 L N 0.656 121.932 121.223 0.087 0.000 2.197 337 L HA -0.045 4.295 4.340 0.001 0.000 0.215 337 L C 2.929 179.836 176.870 0.060 0.000 1.095 337 L CA 3.273 58.176 54.840 0.104 0.000 0.764 337 L CB -2.118 39.980 42.059 0.065 0.000 0.897 337 L HN 0.726 nan 8.230 nan 0.000 0.436 338 S N -0.328 115.397 115.700 0.042 0.000 2.474 338 S HA 0.044 4.514 4.470 0.001 0.000 0.235 338 S C 2.364 176.976 174.600 0.019 0.000 0.997 338 S CA 1.844 60.057 58.200 0.022 0.000 0.949 338 S CB -0.634 62.578 63.200 0.020 0.000 0.766 338 S HN 1.004 nan 8.310 nan 0.000 0.517 339 K N -0.120 120.305 120.400 0.042 0.000 2.365 339 K HA 0.534 4.855 4.320 0.001 0.000 0.197 339 K C 0.815 177.413 176.600 -0.004 0.000 1.042 339 K CA 0.547 56.858 56.287 0.039 0.000 0.987 339 K CB -1.633 30.914 32.500 0.078 0.000 0.779 339 K HN 0.846 nan 8.250 nan 0.000 0.484 340 F N 2.292 122.210 119.950 -0.055 0.000 2.487 340 F HA 0.543 5.070 4.527 0.001 0.000 0.364 340 F C 0.973 176.650 175.800 -0.206 0.000 1.126 340 F CA -0.532 57.301 58.000 -0.278 0.000 1.135 340 F CB -1.241 37.489 39.000 -0.450 0.000 1.127 340 F HN 0.460 nan 8.300 nan 0.000 0.559 341 K N 5.058 125.355 120.400 -0.172 0.000 2.206 341 K HA 0.617 4.937 4.320 0.001 0.000 0.268 341 K C -0.535 175.999 176.600 -0.110 0.000 1.111 341 K CA -0.198 56.031 56.287 -0.098 0.000 0.955 341 K CB -0.181 32.297 32.500 -0.037 0.000 1.406 341 K HN 0.875 nan 8.250 nan 0.000 0.427 342 I N 2.485 122.984 120.570 -0.120 0.000 2.337 342 I HA 0.402 4.573 4.170 0.001 0.000 0.285 342 I C 0.755 176.854 176.117 -0.031 0.000 1.041 342 I CA -0.896 60.353 61.300 -0.085 0.000 1.199 342 I CB 1.542 39.467 38.000 -0.125 0.000 1.370 342 I HN 0.631 nan 8.210 nan 0.000 0.470 343 R N 7.158 127.649 120.500 -0.015 0.000 2.288 343 R HA 0.702 5.042 4.340 0.001 0.000 0.326 343 R C -0.805 175.495 176.300 -0.000 0.000 0.959 343 R CA -0.361 55.725 56.100 -0.024 0.000 0.834 343 R CB 0.764 31.023 30.300 -0.067 0.000 1.157 343 R HN 0.653 nan 8.270 nan 0.000 0.470 344 I N 2.986 123.568 120.570 0.020 0.000 2.307 344 I HA 0.286 4.456 4.170 0.001 0.000 0.287 344 I C 0.951 177.087 176.117 0.032 0.000 1.054 344 I CA -0.696 60.629 61.300 0.042 0.000 1.218 344 I CB 1.516 39.556 38.000 0.066 0.000 1.398 344 I HN 0.888 nan 8.210 nan 0.000 0.475 345 E N 5.607 125.824 120.200 0.028 0.000 2.238 345 E HA 0.073 4.423 4.350 0.001 0.000 0.264 345 E C -0.228 176.395 176.600 0.038 0.000 1.136 345 E CA -0.457 55.960 56.400 0.028 0.000 0.929 345 E CB -0.103 29.619 29.700 0.036 0.000 1.010 345 E HN 0.596 nan 8.360 nan 0.000 0.440 346 D N 2.491 122.911 120.400 0.033 0.000 2.683 346 D HA 0.277 4.917 4.640 0.001 0.000 0.309 346 D C -2.606 173.710 176.300 0.026 0.000 1.238 346 D CA -2.097 51.924 54.000 0.035 0.000 0.936 346 D CB 0.589 41.413 40.800 0.039 0.000 1.001 346 D HN 0.178 nan 8.370 nan 0.000 0.505 347 P HA 0.062 nan 4.420 nan 0.000 0.265 347 P C -1.717 175.595 177.300 0.019 0.000 1.187 347 P CA -0.795 62.320 63.100 0.026 0.000 0.766 347 P CB 0.470 32.191 31.700 0.036 0.000 0.820 348 P HA -0.186 nan 4.420 nan 0.000 0.216 348 P C 1.100 178.403 177.300 0.006 0.000 1.153 348 P CA 1.934 65.039 63.100 0.008 0.000 0.858 348 P CB -0.070 31.636 31.700 0.011 0.000 0.789 349 R N 0.339 120.855 120.500 0.028 0.000 2.480 349 R HA 0.138 4.478 4.340 0.001 0.000 0.277 349 R C 1.687 178.010 176.300 0.038 0.000 1.008 349 R CA 0.236 56.362 56.100 0.044 0.000 1.090 349 R CB -1.697 28.661 30.300 0.096 0.000 1.234 349 R HN 0.399 nan 8.270 nan 0.000 0.549 350 R N -0.158 120.349 120.500 0.011 0.000 2.241 350 R HA -0.117 4.224 4.340 0.001 0.000 0.224 350 R C 1.902 178.180 176.300 -0.038 0.000 1.101 350 R CA 1.545 57.650 56.100 0.009 0.000 0.995 350 R CB -0.324 29.981 30.300 0.009 0.000 0.870 350 R HN 0.435 nan 8.270 nan 0.000 0.463 351 K N 0.626 120.945 120.400 -0.135 0.000 2.032 351 K HA -0.159 4.161 4.320 0.001 0.000 0.209 351 K C 0.418 176.831 176.600 -0.311 0.000 1.048 351 K CA 1.493 57.594 56.287 -0.308 0.000 0.927 351 K CB 0.083 32.255 32.500 -0.547 0.000 0.712 351 K HN 0.420 nan 8.250 nan 0.000 0.441 352 H N -0.501 118.611 119.070 0.070 0.000 2.502 352 H HA 0.092 4.649 4.556 0.001 0.000 0.268 352 H C 0.657 176.079 175.328 0.158 0.000 1.177 352 H CA -0.181 55.936 56.048 0.115 0.000 0.961 352 H CB 0.714 30.559 29.762 0.139 0.000 1.737 352 H HN 0.196 nan 8.280 nan 0.000 0.569 353 M N 0.538 120.244 119.600 0.177 0.000 2.149 353 M HA -0.128 4.352 4.480 0.001 0.000 0.261 353 M C 1.723 178.112 176.300 0.149 0.000 1.064 353 M CA 1.177 56.564 55.300 0.144 0.000 1.102 353 M CB -0.378 32.279 32.600 0.094 0.000 1.369 353 M HN 0.120 nan 8.290 nan 0.000 0.408 354 V N -0.254 119.754 119.914 0.157 0.000 2.295 354 V HA -0.280 3.841 4.120 0.001 0.000 0.246 354 V C 2.199 178.381 176.094 0.147 0.000 1.049 354 V CA 2.138 64.519 62.300 0.134 0.000 1.024 354 V CB -1.085 30.814 31.823 0.126 0.000 0.648 354 V HN 0.524 nan 8.190 nan 0.000 0.447 355 F N 1.225 121.217 119.950 0.071 0.000 2.075 355 F HA -0.174 4.354 4.527 0.001 0.000 0.297 355 F C 2.320 178.160 175.800 0.067 0.000 1.113 355 F CA 1.795 59.822 58.000 0.045 0.000 1.218 355 F CB -0.680 38.333 39.000 0.022 0.000 0.984 355 F HN 0.107 nan 8.300 nan 0.000 0.472 356 L N 0.423 121.686 121.223 0.067 0.000 2.151 356 L HA -0.106 4.234 4.340 0.001 0.000 0.215 356 L C 2.457 179.283 176.870 -0.074 0.000 1.084 356 L CA 2.573 57.408 54.840 -0.010 0.000 0.764 356 L CB -2.379 39.755 42.059 0.125 0.000 0.891 356 L HN 0.468 nan 8.230 nan 0.000 0.435 357 G N -1.182 107.607 108.800 -0.019 0.000 2.662 357 G HA2 0.123 4.083 3.960 0.001 0.000 0.215 357 G HA3 0.123 4.083 3.960 0.001 0.000 0.215 357 G C 1.816 176.678 174.900 -0.062 0.000 1.310 357 G CA 1.165 46.296 45.100 0.052 0.000 0.849 357 G HN 1.002 nan 8.290 nan 0.000 0.568 358 G N 1.442 110.164 108.800 -0.130 0.000 2.805 358 G HA2 -0.217 3.743 3.960 0.001 0.000 0.227 358 G HA3 -0.217 3.743 3.960 0.001 0.000 0.227 358 G C 2.033 176.808 174.900 -0.207 0.000 1.143 358 G CA 2.666 47.662 45.100 -0.173 0.000 0.759 358 G HN 0.944 nan 8.290 nan 0.000 0.634 359 A N 0.491 123.091 122.820 -0.368 0.000 1.848 359 A HA 0.097 4.417 4.320 0.001 0.000 0.217 359 A C 2.961 180.475 177.584 -0.118 0.000 1.220 359 A CA 3.727 55.576 52.037 -0.314 0.000 0.645 359 A CB -1.244 17.468 19.000 -0.480 0.000 0.842 359 A HN 1.329 nan 8.150 nan 0.000 0.451 360 V N -0.582 119.298 119.914 -0.057 0.000 2.332 360 V HA -0.012 4.109 4.120 0.001 0.000 0.248 360 V C 2.948 179.126 176.094 0.140 0.000 1.055 360 V CA 3.516 65.852 62.300 0.060 0.000 1.038 360 V CB -1.511 30.374 31.823 0.104 0.000 0.651 360 V HN 1.110 nan 8.190 nan 0.000 0.450 361 L N -1.008 120.279 121.223 0.108 0.000 2.633 361 L HA 0.639 4.979 4.340 0.001 0.000 0.235 361 L C 2.115 178.909 176.870 -0.126 0.000 1.163 361 L CA 2.054 56.809 54.840 -0.140 0.000 0.859 361 L CB -1.780 39.913 42.059 -0.609 0.000 0.973 361 L HN 0.968 nan 8.230 nan 0.000 0.451 362 A N -2.147 120.640 122.820 -0.056 0.000 2.571 362 A HA 0.486 4.806 4.320 0.001 0.000 0.274 362 A C 1.553 179.131 177.584 -0.010 0.000 1.196 362 A CA 1.071 53.081 52.037 -0.045 0.000 0.957 362 A CB -0.351 18.618 19.000 -0.052 0.000 1.150 362 A HN 0.685 nan 8.150 nan 0.000 0.539 363 D N -0.200 120.205 120.400 0.009 0.000 2.490 363 D HA 0.447 5.087 4.640 0.001 0.000 0.244 363 D C 1.261 177.574 176.300 0.022 0.000 0.979 363 D CA 0.879 54.889 54.000 0.017 0.000 0.924 363 D CB -1.011 39.803 40.800 0.023 0.000 1.075 363 D HN 0.867 nan 8.370 nan 0.000 0.488 364 I N 0.000 120.595 120.570 0.042 0.000 2.984 364 I HA 0.000 4.170 4.170 0.001 0.000 0.288 364 I CA 0.000 61.331 61.300 0.051 0.000 1.566 364 I CB 0.000 38.063 38.000 0.105 0.000 1.214 364 I HN 0.000 nan 8.210 nan 0.000 0.494