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 1u6s_1_A DATA FIRST_RESID -10 DATA SEQUENCE MTEIATTSGA XRSVGLLSVG AYRPERVVTN DEICQHIDSS DEWIYTRTGI DATA SEQUENCE KTRRFAADDE SAASMATEAC RRALSNAGLS AADIDGVIVT TNTHFLQTPP DATA SEQUENCE AAPMVAASLG AKGILGFDLS AGAAGFGYAL GAAADMIRGG GAATMLVVGT DATA SEQUENCE EKLSPTIDMY DRGNCFIFAD GAAAVVVGET PFQGIGPTVA GSDGEQADAI DATA SEQUENCE RQDIDWITFA QNRPFVRLEG PAVFRWAAFK MGDVGRRAMD AAGVRPDQID DATA SEQUENCE VFVPHQANSR INELLVKNLQ LRPAVVANDI EHTGNTSAAS IPLAMAELLT DATA SEQUENCE TGAAKPGDLA LLIGYGAGLS YAAQVVRK 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 -10 M HA 0.000 nan 4.480 nan 0.000 0.227 -10 M C 0.000 176.299 176.300 -0.001 0.000 1.140 -10 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 -10 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 -9 T N 3.135 117.688 114.554 -0.002 0.000 2.829 -9 T HA 0.307 4.733 4.350 0.127 0.000 0.282 -9 T C -0.570 174.129 174.700 -0.002 0.000 0.990 -9 T CA -0.335 61.764 62.100 -0.001 0.000 1.028 -9 T CB 1.638 70.505 68.868 -0.002 0.000 0.951 -9 T HN 0.630 nan 8.240 nan 0.000 0.460 -8 E N 2.705 122.904 120.200 -0.001 0.000 2.316 -8 E HA 0.203 4.629 4.350 0.127 0.000 0.275 -8 E C -0.180 176.419 176.600 -0.002 0.000 1.029 -8 E CA -0.407 55.992 56.400 -0.001 0.000 0.871 -8 E CB 0.544 30.243 29.700 -0.001 0.000 1.022 -8 E HN 0.506 nan 8.360 nan 0.000 0.418 -7 I N 3.356 123.925 120.570 -0.002 0.000 2.683 -7 I HA -0.047 4.199 4.170 0.127 0.000 0.286 -7 I C 0.726 176.842 176.117 -0.001 0.000 1.175 -7 I CA 0.110 61.409 61.300 -0.002 0.000 1.429 -7 I CB 0.743 38.742 38.000 -0.002 0.000 1.371 -7 I HN 0.534 nan 8.210 nan 0.000 0.569 -6 A N 5.342 128.161 122.820 -0.001 0.000 2.366 -6 A HA 0.497 4.893 4.320 0.127 0.000 0.249 -6 A C 0.087 177.671 177.584 -0.001 0.000 1.084 -6 A CA -0.133 51.904 52.037 -0.001 0.000 0.794 -6 A CB 0.190 19.190 19.000 -0.001 0.000 1.034 -6 A HN 0.701 nan 8.150 nan 0.000 0.491 -5 T N 1.189 115.742 114.554 -0.000 0.000 2.792 -5 T HA 0.503 4.929 4.350 0.127 0.000 0.280 -5 T C 0.113 174.813 174.700 0.000 0.000 0.990 -5 T CA -0.210 61.890 62.100 0.000 0.000 0.960 -5 T CB 1.341 70.210 68.868 0.000 0.000 0.939 -5 T HN 0.781 nan 8.240 nan 0.000 0.439 -4 T N 1.748 116.303 114.554 0.001 0.000 2.902 -4 T HA 0.603 5.029 4.350 0.127 0.000 0.280 -4 T C -0.363 174.337 174.700 0.001 0.000 0.992 -4 T CA -0.390 61.710 62.100 0.001 0.000 1.015 -4 T CB 0.603 69.472 68.868 0.001 0.000 1.044 -4 T HN 0.503 nan 8.240 nan 0.000 0.520 -3 S N 0.727 116.426 115.700 -0.000 0.000 2.538 -3 S HA 0.720 5.266 4.470 0.127 0.000 0.288 -3 S C 0.175 174.773 174.600 -0.002 0.000 1.108 -3 S CA -0.671 57.529 58.200 -0.001 0.000 0.971 -3 S CB 1.743 64.941 63.200 -0.003 0.000 1.041 -3 S HN 1.020 nan 8.310 nan 0.000 0.483 -2 G N 0.962 109.761 108.800 -0.002 0.000 3.008 -2 G HA2 0.778 4.814 3.960 0.127 0.000 0.181 -2 G HA3 0.778 4.814 3.960 0.127 0.000 0.181 -2 G C -0.041 174.855 174.900 -0.007 0.000 1.309 -2 G CA -0.307 44.791 45.100 -0.004 0.000 1.009 -2 G HN 0.912 nan 8.290 nan 0.000 0.584 2 S N 1.132 116.819 115.700 -0.021 0.000 2.438 2 S HA 0.590 5.136 4.470 0.127 0.000 0.293 2 S C -1.080 173.519 174.600 -0.002 0.000 1.141 2 S CA -0.407 57.787 58.200 -0.010 0.000 1.080 2 S CB 1.847 65.024 63.200 -0.039 0.000 0.978 2 S HN 0.182 nan 8.310 nan 0.000 0.479 3 V N 3.220 123.142 119.914 0.013 0.000 2.789 3 V HA 0.956 5.152 4.120 0.127 0.000 0.311 3 V C 0.110 176.219 176.094 0.026 0.000 1.073 3 V CA -0.107 62.201 62.300 0.013 0.000 0.921 3 V CB 1.957 33.784 31.823 0.007 0.000 1.009 3 V HN 0.935 nan 8.190 nan 0.000 0.426 4 G N 4.067 112.883 108.800 0.026 0.000 2.766 4 G HA2 0.597 4.633 3.960 0.127 0.000 0.288 4 G HA3 0.597 4.633 3.960 0.127 0.000 0.288 4 G C -1.689 173.232 174.900 0.036 0.000 1.408 4 G CA -0.952 44.171 45.100 0.038 0.000 0.852 4 G HN 0.767 nan 8.290 nan 0.000 0.487 5 L N 1.754 123.006 121.223 0.048 0.000 2.261 5 L HA 0.290 4.706 4.340 0.127 0.000 0.289 5 L C 1.269 178.169 176.870 0.049 0.000 1.059 5 L CA -0.548 54.325 54.840 0.055 0.000 0.816 5 L CB 1.131 43.236 42.059 0.076 0.000 1.191 5 L HN 0.412 nan 8.230 nan 0.000 0.431 6 L N 1.743 122.991 121.223 0.041 0.000 2.131 6 L HA 0.033 4.449 4.340 0.127 0.000 0.206 6 L C 0.968 177.860 176.870 0.037 0.000 1.087 6 L CA 0.730 55.592 54.840 0.036 0.000 0.767 6 L CB -0.165 41.911 42.059 0.027 0.000 0.917 6 L HN 0.806 nan 8.230 nan 0.000 0.441 7 S N -2.092 113.633 115.700 0.042 0.000 2.636 7 S HA 0.573 5.119 4.470 0.127 0.000 0.268 7 S C -1.140 173.491 174.600 0.051 0.000 1.159 7 S CA -0.780 57.445 58.200 0.041 0.000 0.815 7 S CB 2.546 65.766 63.200 0.033 0.000 1.130 7 S HN -0.168 nan 8.310 nan 0.000 0.471 8 V N 0.133 120.074 119.914 0.045 0.000 2.841 8 V HA 0.872 5.068 4.120 0.127 0.000 0.310 8 V C -0.085 176.032 176.094 0.038 0.000 1.090 8 V CA 0.389 62.717 62.300 0.047 0.000 0.930 8 V CB 1.728 33.574 31.823 0.037 0.000 1.014 8 V HN 1.598 nan 8.190 nan 0.000 0.425 9 G N 3.948 112.774 108.800 0.043 0.000 2.566 9 G HA2 0.820 4.855 3.960 0.127 0.000 0.311 9 G HA3 0.820 4.855 3.960 0.127 0.000 0.311 9 G C -0.980 173.952 174.900 0.053 0.000 1.322 9 G CA -0.167 44.961 45.100 0.046 0.000 0.969 9 G HN 1.376 nan 8.290 nan 0.000 0.490 10 A N 1.359 124.213 122.820 0.057 0.000 2.330 10 A HA 0.684 5.080 4.320 0.127 0.000 0.313 10 A C -1.686 175.965 177.584 0.112 0.000 1.124 10 A CA -0.670 51.404 52.037 0.061 0.000 0.774 10 A CB 1.304 20.314 19.000 0.017 0.000 1.198 10 A HN 0.946 nan 8.150 nan 0.000 0.465 11 Y N 2.391 122.699 120.300 0.014 0.000 2.328 11 Y HA 0.654 5.279 4.550 0.125 0.000 0.337 11 Y C -0.146 175.772 175.900 0.030 0.000 0.966 11 Y CA -0.631 57.482 58.100 0.022 0.000 1.136 11 Y CB 1.201 39.675 38.460 0.024 0.000 1.170 11 Y HN 0.680 nan 8.280 nan 0.000 0.470 12 R N 7.022 127.117 120.500 -0.676 0.000 2.439 12 R HA 0.427 4.843 4.340 0.127 0.000 0.310 12 R C -2.723 173.158 176.300 -0.699 0.000 0.955 12 R CA -1.951 53.845 56.100 -0.505 0.000 0.853 12 R CB 1.052 31.221 30.300 -0.218 0.000 1.171 12 R HN 0.508 nan 8.270 nan 0.000 0.449 13 P HA -0.123 nan 4.420 nan 0.000 0.266 13 P C 0.340 177.581 177.300 -0.098 0.000 1.193 13 P CA 0.054 63.043 63.100 -0.185 0.000 0.770 13 P CB 0.766 32.503 31.700 0.063 0.000 0.836 14 E N 2.623 122.810 120.200 -0.021 0.000 2.051 14 E HA -0.202 4.224 4.350 0.127 0.000 0.192 14 E C 0.768 177.372 176.600 0.006 0.000 0.991 14 E CA 0.619 57.016 56.400 -0.004 0.000 0.799 14 E CB 0.086 29.807 29.700 0.035 0.000 0.748 14 E HN 0.273 nan 8.360 nan 0.000 0.449 15 R N 1.093 121.617 120.500 0.040 0.000 2.401 15 R HA 0.108 4.524 4.340 0.127 0.000 0.299 15 R C -1.153 175.144 176.300 -0.005 0.000 1.064 15 R CA -0.216 55.904 56.100 0.033 0.000 1.000 15 R CB 0.776 31.123 30.300 0.078 0.000 0.973 15 R HN -0.041 nan 8.270 nan 0.000 0.438 16 V N 5.929 125.819 119.914 -0.040 0.000 2.394 16 V HA 0.230 4.426 4.120 0.127 0.000 0.282 16 V C -0.242 175.773 176.094 -0.131 0.000 1.031 16 V CA -0.600 61.656 62.300 -0.073 0.000 0.881 16 V CB 1.796 33.587 31.823 -0.054 0.000 0.982 16 V HN 0.503 nan 8.190 nan 0.000 0.451 17 V N 4.890 124.668 119.914 -0.226 0.000 2.313 17 V HA 0.350 4.546 4.120 0.127 0.000 0.278 17 V C 0.588 176.582 176.094 -0.166 0.000 1.017 17 V CA -0.489 61.634 62.300 -0.295 0.000 0.823 17 V CB 1.659 33.055 31.823 -0.711 0.000 1.010 17 V HN 1.032 nan 8.190 nan 0.000 0.443 18 T N 1.269 115.767 114.554 -0.094 0.000 2.828 18 T HA 0.170 4.596 4.350 0.127 0.000 0.290 18 T C 1.159 175.845 174.700 -0.025 0.000 1.019 18 T CA -0.444 61.630 62.100 -0.042 0.000 1.031 18 T CB 0.775 69.624 68.868 -0.031 0.000 1.001 18 T HN 0.423 nan 8.240 nan 0.000 0.531 19 N N 1.068 119.769 118.700 0.001 0.000 2.149 19 N HA -0.112 4.704 4.740 0.127 0.000 0.188 19 N C 1.419 176.937 175.510 0.012 0.000 1.019 19 N CA 1.236 54.299 53.050 0.021 0.000 0.857 19 N CB -0.508 37.993 38.487 0.023 0.000 0.997 19 N HN 0.645 nan 8.380 nan 0.000 0.426 20 D N 0.717 121.114 120.400 -0.004 0.000 2.178 20 D HA -0.141 4.575 4.640 0.127 0.000 0.201 20 D C 1.667 177.961 176.300 -0.011 0.000 0.980 20 D CA 0.716 54.710 54.000 -0.010 0.000 0.842 20 D CB -0.071 40.719 40.800 -0.017 0.000 0.948 20 D HN 0.471 nan 8.370 nan 0.000 0.472 21 E N 0.025 120.217 120.200 -0.012 0.000 2.106 21 E HA -0.114 4.312 4.350 0.127 0.000 0.192 21 E C 2.123 178.738 176.600 0.025 0.000 0.984 21 E CA 0.367 56.763 56.400 -0.007 0.000 0.806 21 E CB 0.184 29.865 29.700 -0.033 0.000 0.750 21 E HN 0.139 nan 8.360 nan 0.000 0.458 22 I N 0.561 121.152 120.570 0.035 0.000 2.394 22 I HA -0.226 4.020 4.170 0.127 0.000 0.251 22 I C 2.035 178.202 176.117 0.083 0.000 1.136 22 I CA 0.722 62.075 61.300 0.089 0.000 1.425 22 I CB -0.774 37.310 38.000 0.141 0.000 1.079 22 I HN 0.275 nan 8.210 nan 0.000 0.425 23 C N 0.411 119.734 119.300 0.039 0.000 2.539 23 C HA -0.024 4.511 4.460 0.127 0.000 0.271 23 C C 2.456 177.423 174.990 -0.038 0.000 1.412 23 C CA 0.121 59.142 59.018 0.007 0.000 1.729 23 C CB -1.479 26.254 27.740 -0.011 0.000 1.739 23 C HN 0.496 nan 8.230 nan 0.000 0.570 24 Q N -0.678 119.083 119.800 -0.065 0.000 2.435 24 Q HA -0.019 4.397 4.340 0.127 0.000 0.207 24 Q C 1.332 177.053 176.000 -0.464 0.000 0.956 24 Q CA 0.936 56.602 55.803 -0.229 0.000 0.917 24 Q CB 0.079 28.672 28.738 -0.242 0.000 0.997 24 Q HN 0.773 nan 8.270 nan 0.000 0.497 25 H N -1.655 117.358 119.070 -0.094 0.000 3.398 25 H HA 0.239 4.871 4.556 0.127 0.000 0.260 25 H C 0.038 175.333 175.328 -0.054 0.000 1.189 25 H CA 0.060 56.005 56.048 -0.172 0.000 1.145 25 H CB 0.964 30.359 29.762 -0.612 0.000 1.599 25 H HN 0.167 nan 8.280 nan 0.000 0.615 26 I N -1.758 118.847 120.570 0.059 0.000 2.934 26 I HA 0.403 4.649 4.170 0.127 0.000 0.306 26 I C -0.710 175.408 176.117 0.002 0.000 1.110 26 I CA -1.311 60.025 61.300 0.059 0.000 1.019 26 I CB 2.722 40.771 38.000 0.081 0.000 1.227 26 I HN -0.292 nan 8.210 nan 0.000 0.434 27 D N 3.103 123.487 120.400 -0.027 0.000 2.422 27 D HA 0.563 5.279 4.640 0.127 0.000 0.227 27 D C -0.572 175.638 176.300 -0.151 0.000 1.190 27 D CA 0.435 54.392 54.000 -0.072 0.000 0.905 27 D CB 0.650 41.410 40.800 -0.066 0.000 1.034 27 D HN 0.742 nan 8.370 nan 0.000 0.507 28 S N 1.967 117.583 115.700 -0.140 0.000 2.800 28 S HA 0.763 5.309 4.470 0.127 0.000 0.293 28 S C -1.607 172.934 174.600 -0.098 0.000 1.209 28 S CA -0.407 57.670 58.200 -0.205 0.000 0.884 28 S CB 0.602 63.658 63.200 -0.240 0.000 1.244 28 S HN 0.531 nan 8.310 nan 0.000 0.540 29 S N 0.119 115.793 115.700 -0.043 0.000 2.588 29 S HA 0.459 5.005 4.470 0.127 0.000 0.275 29 S C 0.104 174.736 174.600 0.052 0.000 1.130 29 S CA -0.182 58.030 58.200 0.019 0.000 0.855 29 S CB 1.350 64.579 63.200 0.048 0.000 1.116 29 S HN 0.715 nan 8.310 nan 0.000 0.472 30 D N 0.655 121.076 120.400 0.035 0.000 2.117 30 D HA -0.176 4.540 4.640 0.127 0.000 0.197 30 D C 1.492 177.839 176.300 0.078 0.000 0.987 30 D CA 1.804 55.826 54.000 0.036 0.000 0.829 30 D CB -0.029 40.776 40.800 0.007 0.000 0.961 30 D HN 0.659 nan 8.370 nan 0.000 0.460 31 E N -0.934 119.318 120.200 0.086 0.000 2.058 31 E HA -0.181 4.245 4.350 0.127 0.000 0.194 31 E C 1.904 178.581 176.600 0.128 0.000 0.997 31 E CA 0.945 57.413 56.400 0.112 0.000 0.801 31 E CB -0.382 29.370 29.700 0.087 0.000 0.746 31 E HN 0.490 nan 8.360 nan 0.000 0.450 32 W N 1.275 122.545 121.300 -0.050 0.000 2.333 32 W HA -0.188 4.547 4.660 0.125 0.000 0.316 32 W C 2.074 178.498 176.519 -0.158 0.000 1.215 32 W CA 1.774 59.060 57.345 -0.098 0.000 1.278 32 W CB -0.338 29.049 29.460 -0.122 0.000 1.154 32 W HN 0.009 nan 8.180 nan 0.000 0.486 33 I N -0.758 119.906 120.570 0.156 0.000 2.163 33 I HA -0.384 3.862 4.170 0.127 0.000 0.243 33 I C 2.360 178.404 176.117 -0.121 0.000 1.085 33 I CA 1.962 63.197 61.300 -0.109 0.000 1.347 33 I CB -1.096 36.796 38.000 -0.181 0.000 1.044 33 I HN 0.100 nan 8.210 nan 0.000 0.408 34 Y N 1.963 122.183 120.300 -0.134 0.000 2.097 34 Y HA -0.354 4.271 4.550 0.126 0.000 0.282 34 Y C 2.947 178.749 175.900 -0.164 0.000 1.152 34 Y CA 2.399 60.425 58.100 -0.123 0.000 1.136 34 Y CB -0.309 38.100 38.460 -0.086 0.000 0.975 34 Y HN 0.288 nan 8.280 nan 0.000 0.498 35 T N -1.844 112.501 114.554 -0.347 0.000 3.035 35 T HA -0.026 4.400 4.350 0.127 0.000 0.268 35 T C 1.579 175.991 174.700 -0.481 0.000 1.109 35 T CA 0.678 62.508 62.100 -0.450 0.000 1.119 35 T CB -0.119 68.580 68.868 -0.282 0.000 0.900 35 T HN 0.229 nan 8.240 nan 0.000 0.503 36 R N 0.999 121.149 120.500 -0.583 0.000 2.265 36 R HA 0.213 4.629 4.340 0.127 0.000 0.194 36 R C 2.206 178.332 176.300 -0.290 0.000 0.931 36 R CA 1.294 57.034 56.100 -0.599 0.000 1.032 36 R CB -0.230 29.347 30.300 -1.204 0.000 0.980 36 R HN 0.747 nan 8.270 nan 0.000 0.497 37 T N -5.749 108.668 114.554 -0.227 0.000 3.010 37 T HA 0.229 4.654 4.350 0.127 0.000 0.253 37 T C 1.296 175.921 174.700 -0.124 0.000 0.939 37 T CA 0.684 62.740 62.100 -0.074 0.000 0.910 37 T CB 0.847 69.753 68.868 0.063 0.000 1.226 37 T HN 0.218 nan 8.240 nan 0.000 0.508 38 G N 1.804 110.451 108.800 -0.255 0.000 2.175 38 G HA2 -0.167 3.869 3.960 0.127 0.000 0.244 38 G HA3 -0.167 3.869 3.960 0.127 0.000 0.244 38 G C -0.038 174.836 174.900 -0.045 0.000 0.982 38 G CA 0.049 44.970 45.100 -0.298 0.000 0.641 38 G HN 0.692 nan 8.290 nan 0.000 0.527 39 I N 0.658 121.248 120.570 0.033 0.000 2.371 39 I HA 0.310 4.556 4.170 0.127 0.000 0.290 39 I C 1.359 177.567 176.117 0.152 0.000 1.028 39 I CA -0.394 60.951 61.300 0.075 0.000 1.345 39 I CB 1.362 39.412 38.000 0.083 0.000 1.407 39 I HN 0.009 nan 8.210 nan 0.000 0.501 40 K N 3.088 123.503 120.400 0.026 0.000 2.240 40 K HA 0.150 4.546 4.320 0.127 0.000 0.202 40 K C 0.436 177.059 176.600 0.039 0.000 1.053 40 K CA 0.732 57.010 56.287 -0.016 0.000 0.973 40 K CB 0.463 32.876 32.500 -0.145 0.000 0.924 40 K HN 0.806 nan 8.250 nan 0.000 0.477 41 T N -0.342 114.255 114.554 0.072 0.000 2.812 41 T HA 0.523 4.949 4.350 0.127 0.000 0.294 41 T C -1.113 173.626 174.700 0.065 0.000 1.159 41 T CA -1.175 60.975 62.100 0.082 0.000 1.008 41 T CB 2.447 71.391 68.868 0.127 0.000 1.289 41 T HN 0.151 nan 8.240 nan 0.000 0.514 42 R N -1.269 119.240 120.500 0.014 0.000 2.764 42 R HA 0.844 5.260 4.340 0.127 0.000 0.270 42 R C -1.261 175.031 176.300 -0.013 0.000 1.014 42 R CA -0.995 55.128 56.100 0.039 0.000 0.904 42 R CB 1.004 31.367 30.300 0.104 0.000 1.236 42 R HN 1.038 nan 8.270 nan 0.000 0.466 43 R N 1.470 122.023 120.500 0.089 0.000 2.407 43 R HA 0.646 5.062 4.340 0.127 0.000 0.303 43 R C -1.276 175.250 176.300 0.377 0.000 0.981 43 R CA -0.468 55.697 56.100 0.110 0.000 0.905 43 R CB 0.550 30.887 30.300 0.061 0.000 1.099 43 R HN 0.418 nan 8.270 nan 0.000 0.459 44 F N 0.898 120.883 119.950 0.058 0.000 2.469 44 F HA 0.735 5.339 4.527 0.129 0.000 0.332 44 F C 0.836 176.684 175.800 0.080 0.000 1.103 44 F CA -1.848 56.198 58.000 0.078 0.000 0.979 44 F CB 1.959 41.005 39.000 0.077 0.000 1.137 44 F HN 0.840 nan 8.300 nan 0.000 0.463 45 A N 1.895 124.866 122.820 0.252 0.000 2.332 45 A HA 0.685 5.081 4.320 0.127 0.000 0.258 45 A C 0.106 177.791 177.584 0.170 0.000 1.087 45 A CA -0.039 52.117 52.037 0.200 0.000 0.802 45 A CB 0.060 19.170 19.000 0.184 0.000 1.042 45 A HN 0.927 nan 8.150 nan 0.000 0.489 46 A N 0.353 123.264 122.820 0.152 0.000 2.346 46 A HA 0.387 4.783 4.320 0.127 0.000 0.252 46 A C 0.731 178.373 177.584 0.096 0.000 1.089 46 A CA 0.045 52.153 52.037 0.118 0.000 0.797 46 A CB -0.023 19.041 19.000 0.106 0.000 1.047 46 A HN 0.809 nan 8.150 nan 0.000 0.494 47 D N 0.414 120.860 120.400 0.076 0.000 2.149 47 D HA -0.157 4.558 4.640 0.127 0.000 0.198 47 D C 1.184 177.515 176.300 0.052 0.000 0.990 47 D CA 1.901 55.935 54.000 0.056 0.000 0.839 47 D CB -0.120 40.707 40.800 0.045 0.000 0.948 47 D HN 0.753 nan 8.370 nan 0.000 0.460 48 D N 0.289 120.721 120.400 0.053 0.000 2.349 48 D HA -0.071 4.645 4.640 0.127 0.000 0.224 48 D C 0.223 176.552 176.300 0.049 0.000 1.029 48 D CA 0.188 54.214 54.000 0.044 0.000 0.879 48 D CB -0.260 40.562 40.800 0.036 0.000 0.906 48 D HN 0.217 nan 8.370 nan 0.000 0.528 49 E N 0.080 120.320 120.200 0.067 0.000 2.248 49 E HA 0.446 4.872 4.350 0.127 0.000 0.272 49 E C -0.087 176.564 176.600 0.085 0.000 1.008 49 E CA -0.592 55.851 56.400 0.071 0.000 0.856 49 E CB 1.524 31.289 29.700 0.107 0.000 1.120 49 E HN 0.226 nan 8.360 nan 0.000 0.397 50 S N -0.225 115.519 115.700 0.073 0.000 2.732 50 S HA 0.586 5.132 4.470 0.127 0.000 0.293 50 S C 0.588 175.231 174.600 0.072 0.000 1.159 50 S CA -0.266 57.991 58.200 0.095 0.000 0.847 50 S CB 1.234 64.490 63.200 0.093 0.000 1.169 50 S HN 0.494 nan 8.310 nan 0.000 0.501 51 A N 0.618 123.474 122.820 0.061 0.000 1.930 51 A HA 0.303 4.698 4.320 0.127 0.000 0.217 51 A C 2.278 179.867 177.584 0.007 0.000 1.175 51 A CA 1.827 53.879 52.037 0.024 0.000 0.627 51 A CB -1.631 17.350 19.000 -0.031 0.000 0.815 51 A HN 1.409 nan 8.150 nan 0.000 0.443 52 A N 0.304 123.136 122.820 0.020 0.000 1.898 52 A HA -0.065 4.331 4.320 0.127 0.000 0.216 52 A C 2.531 180.093 177.584 -0.035 0.000 1.181 52 A CA 2.254 54.276 52.037 -0.024 0.000 0.620 52 A CB -0.927 18.072 19.000 -0.003 0.000 0.819 52 A HN 0.961 nan 8.150 nan 0.000 0.442 53 S N -0.383 115.301 115.700 -0.026 0.000 2.383 53 S HA -0.133 4.413 4.470 0.127 0.000 0.227 53 S C 2.039 176.550 174.600 -0.149 0.000 1.026 53 S CA 1.623 59.782 58.200 -0.070 0.000 0.981 53 S CB -0.574 62.595 63.200 -0.050 0.000 0.818 53 S HN 0.489 nan 8.310 nan 0.000 0.472 54 M N 1.498 121.022 119.600 -0.126 0.000 2.175 54 M HA 0.075 4.630 4.480 0.127 0.000 0.264 54 M C 2.772 179.010 176.300 -0.104 0.000 1.063 54 M CA 1.307 56.489 55.300 -0.196 0.000 1.119 54 M CB -0.771 31.866 32.600 0.061 0.000 1.377 54 M HN 0.552 nan 8.290 nan 0.000 0.415 55 A N 0.208 123.002 122.820 -0.043 0.000 1.908 55 A HA -0.178 4.218 4.320 0.127 0.000 0.218 55 A C 2.200 179.756 177.584 -0.047 0.000 1.181 55 A CA 2.399 54.420 52.037 -0.026 0.000 0.627 55 A CB -1.211 17.768 19.000 -0.035 0.000 0.818 55 A HN 0.440 nan 8.150 nan 0.000 0.445 56 T N -0.507 114.002 114.554 -0.075 0.000 2.652 56 T HA -0.138 4.288 4.350 0.127 0.000 0.267 56 T C 1.959 176.610 174.700 -0.082 0.000 1.039 56 T CA 1.499 63.555 62.100 -0.073 0.000 1.153 56 T CB -0.260 68.562 68.868 -0.076 0.000 0.863 56 T HN 0.442 nan 8.240 nan 0.000 0.428 57 E N 0.955 121.065 120.200 -0.149 0.000 2.085 57 E HA -0.090 4.336 4.350 0.127 0.000 0.194 57 E C 2.472 179.051 176.600 -0.035 0.000 0.994 57 E CA 1.272 57.583 56.400 -0.148 0.000 0.801 57 E CB -0.487 28.979 29.700 -0.391 0.000 0.743 57 E HN 0.469 nan 8.360 nan 0.000 0.453 58 A N 0.364 123.181 122.820 -0.005 0.000 1.902 58 A HA -0.213 4.183 4.320 0.127 0.000 0.217 58 A C 2.698 180.305 177.584 0.038 0.000 1.181 58 A CA 1.622 53.698 52.037 0.065 0.000 0.623 58 A CB -0.966 18.085 19.000 0.084 0.000 0.818 58 A HN 0.400 nan 8.150 nan 0.000 0.443 59 C N -1.013 118.294 119.300 0.011 0.000 2.429 59 C HA -0.062 4.474 4.460 0.127 0.000 0.277 59 C C 2.874 177.868 174.990 0.006 0.000 1.262 59 C CA 0.896 59.917 59.018 0.006 0.000 1.733 59 C CB -1.234 26.499 27.740 -0.012 0.000 2.010 59 C HN 0.548 nan 8.230 nan 0.000 0.483 60 R N 0.690 121.188 120.500 -0.002 0.000 2.091 60 R HA -0.118 4.298 4.340 0.127 0.000 0.238 60 R C 2.342 178.651 176.300 0.015 0.000 1.136 60 R CA 1.403 57.503 56.100 0.001 0.000 0.959 60 R CB -0.450 29.846 30.300 -0.007 0.000 0.856 60 R HN 0.618 nan 8.270 nan 0.000 0.437 61 R N 0.068 120.584 120.500 0.027 0.000 2.092 61 R HA -0.029 4.387 4.340 0.127 0.000 0.231 61 R C 2.351 178.671 176.300 0.033 0.000 1.119 61 R CA 1.230 57.352 56.100 0.037 0.000 0.970 61 R CB -0.333 30.001 30.300 0.057 0.000 0.864 61 R HN 0.193 nan 8.270 nan 0.000 0.440 62 A N 1.272 124.112 122.820 0.033 0.000 1.902 62 A HA -0.130 4.266 4.320 0.127 0.000 0.217 62 A C 2.162 179.761 177.584 0.025 0.000 1.181 62 A CA 1.130 53.186 52.037 0.033 0.000 0.623 62 A CB -0.540 18.483 19.000 0.038 0.000 0.818 62 A HN 0.172 nan 8.150 nan 0.000 0.443 63 L N -0.675 120.559 121.223 0.018 0.000 2.017 63 L HA -0.188 4.228 4.340 0.127 0.000 0.208 63 L C 2.975 179.854 176.870 0.014 0.000 1.073 63 L CA 1.631 56.479 54.840 0.012 0.000 0.745 63 L CB -0.458 41.604 42.059 0.006 0.000 0.894 63 L HN 0.530 nan 8.230 nan 0.000 0.432 64 S N 0.285 115.994 115.700 0.015 0.000 2.359 64 S HA -0.182 4.364 4.470 0.127 0.000 0.224 64 S C 1.721 176.332 174.600 0.017 0.000 1.035 64 S CA 1.768 59.978 58.200 0.016 0.000 1.018 64 S CB -0.247 62.964 63.200 0.018 0.000 0.876 64 S HN 0.441 nan 8.310 nan 0.000 0.448 65 N N 1.342 120.055 118.700 0.021 0.000 2.520 65 N HA 0.142 4.958 4.740 0.127 0.000 0.185 65 N C 1.187 176.709 175.510 0.021 0.000 1.068 65 N CA 0.948 54.010 53.050 0.021 0.000 0.911 65 N CB -0.384 38.118 38.487 0.025 0.000 0.961 65 N HN 0.520 nan 8.380 nan 0.000 0.446 66 A N -0.604 122.228 122.820 0.020 0.000 2.303 66 A HA 0.482 4.878 4.320 0.127 0.000 0.217 66 A C 1.366 178.959 177.584 0.015 0.000 1.205 66 A CA 0.432 52.480 52.037 0.019 0.000 0.875 66 A CB -0.175 18.837 19.000 0.019 0.000 0.910 66 A HN 0.190 nan 8.150 nan 0.000 0.501 67 G N -0.539 108.269 108.800 0.014 0.000 2.221 67 G HA2 -0.206 3.829 3.960 0.127 0.000 0.265 67 G HA3 -0.206 3.829 3.960 0.127 0.000 0.265 67 G C -0.074 174.831 174.900 0.009 0.000 1.041 67 G CA 0.718 45.825 45.100 0.011 0.000 0.807 67 G HN 0.490 nan 8.290 nan 0.000 0.502 68 L N -0.369 120.859 121.223 0.008 0.000 2.279 68 L HA 0.875 5.291 4.340 0.127 0.000 0.262 68 L C 0.685 177.558 176.870 0.004 0.000 1.019 68 L CA -0.552 54.292 54.840 0.005 0.000 0.823 68 L CB 2.194 44.256 42.059 0.005 0.000 1.358 68 L HN 0.398 nan 8.230 nan 0.000 0.432 69 S N -0.731 114.970 115.700 0.001 0.000 2.671 69 S HA 0.627 5.172 4.470 0.127 0.000 0.299 69 S C 0.689 175.287 174.600 -0.004 0.000 1.116 69 S CA -0.115 58.084 58.200 -0.001 0.000 0.912 69 S CB 1.652 64.851 63.200 -0.001 0.000 1.130 69 S HN 0.731 nan 8.310 nan 0.000 0.501 70 A N 1.241 124.057 122.820 -0.006 0.000 1.971 70 A HA -0.059 4.337 4.320 0.127 0.000 0.222 70 A C 2.338 179.916 177.584 -0.010 0.000 1.182 70 A CA 2.534 54.565 52.037 -0.010 0.000 0.649 70 A CB -1.808 17.185 19.000 -0.012 0.000 0.818 70 A HN 1.606 nan 8.150 nan 0.000 0.458 71 A N -0.401 122.415 122.820 -0.007 0.000 2.024 71 A HA -0.201 4.195 4.320 0.127 0.000 0.220 71 A C 1.591 179.171 177.584 -0.007 0.000 1.164 71 A CA 1.764 53.797 52.037 -0.007 0.000 0.643 71 A CB -0.484 18.513 19.000 -0.005 0.000 0.806 71 A HN 0.577 nan 8.150 nan 0.000 0.451 72 D N -0.537 119.860 120.400 -0.006 0.000 2.355 72 D HA 0.069 4.785 4.640 0.127 0.000 0.218 72 D C 0.196 176.491 176.300 -0.009 0.000 1.004 72 D CA 0.317 54.314 54.000 -0.006 0.000 0.880 72 D CB 0.134 40.932 40.800 -0.003 0.000 0.911 72 D HN 0.261 nan 8.370 nan 0.000 0.528 73 I N 1.659 122.222 120.570 -0.012 0.000 2.353 73 I HA 0.063 4.309 4.170 0.127 0.000 0.293 73 I C 0.954 177.059 176.117 -0.019 0.000 0.992 73 I CA -0.235 61.054 61.300 -0.017 0.000 1.268 73 I CB 1.630 39.617 38.000 -0.021 0.000 1.387 73 I HN -0.244 nan 8.210 nan 0.000 0.478 74 D N 3.877 124.265 120.400 -0.021 0.000 2.388 74 D HA 0.225 4.941 4.640 0.127 0.000 0.208 74 D C 0.893 177.176 176.300 -0.028 0.000 1.035 74 D CA 0.529 54.518 54.000 -0.019 0.000 0.875 74 D CB 1.433 42.225 40.800 -0.014 0.000 0.984 74 D HN 0.709 nan 8.370 nan 0.000 0.508 75 G N -0.055 108.718 108.800 -0.044 0.000 2.667 75 G HA2 0.442 4.478 3.960 0.127 0.000 0.294 75 G HA3 0.442 4.478 3.960 0.127 0.000 0.294 75 G C -2.015 172.822 174.900 -0.104 0.000 1.467 75 G CA -0.459 44.599 45.100 -0.070 0.000 0.852 75 G HN -0.012 nan 8.290 nan 0.000 0.521 76 V N 1.772 121.596 119.914 -0.150 0.000 2.638 76 V HA 0.742 4.938 4.120 0.127 0.000 0.306 76 V C -0.957 174.949 176.094 -0.313 0.000 1.052 76 V CA -0.901 61.293 62.300 -0.176 0.000 0.885 76 V CB 1.399 33.149 31.823 -0.123 0.000 0.999 76 V HN 0.637 nan 8.190 nan 0.000 0.424 77 I N 7.014 127.383 120.570 -0.335 0.000 2.355 77 I HA 0.418 4.664 4.170 0.127 0.000 0.288 77 I C -0.424 175.554 176.117 -0.232 0.000 0.999 77 I CA -0.792 60.227 61.300 -0.467 0.000 1.163 77 I CB 1.927 39.610 38.000 -0.528 0.000 1.316 77 I HN 0.306 nan 8.210 nan 0.000 0.454 78 V N 5.126 124.925 119.914 -0.192 0.000 2.406 78 V HA 0.230 4.426 4.120 0.127 0.000 0.272 78 V C 0.424 176.490 176.094 -0.046 0.000 1.043 78 V CA -0.199 62.041 62.300 -0.100 0.000 0.915 78 V CB 1.302 33.050 31.823 -0.124 0.000 0.988 78 V HN 0.723 nan 8.190 nan 0.000 0.466 79 T N 4.129 118.689 114.554 0.010 0.000 2.771 79 T HA 0.656 5.082 4.350 0.127 0.000 0.281 79 T C -0.394 174.334 174.700 0.046 0.000 0.982 79 T CA -0.047 62.084 62.100 0.051 0.000 0.978 79 T CB 1.150 70.079 68.868 0.102 0.000 0.930 79 T HN 0.975 nan 8.240 nan 0.000 0.447 80 T N 3.238 117.808 114.554 0.027 0.000 2.733 80 T HA 0.396 4.822 4.350 0.127 0.000 0.312 80 T C -0.658 174.037 174.700 -0.008 0.000 1.590 80 T CA -0.684 61.417 62.100 0.002 0.000 1.005 80 T CB 1.061 69.909 68.868 -0.033 0.000 1.528 80 T HN 0.548 nan 8.240 nan 0.000 0.496 81 N N 0.466 119.144 118.700 -0.036 0.000 2.143 81 N HA 0.125 4.941 4.740 0.127 0.000 0.222 81 N C 0.432 175.872 175.510 -0.117 0.000 1.264 81 N CA 0.363 53.386 53.050 -0.044 0.000 0.897 81 N CB 1.204 39.672 38.487 -0.031 0.000 1.092 81 N HN 0.763 nan 8.380 nan 0.000 0.516 82 T N -2.797 111.615 114.554 -0.238 0.000 3.339 82 T HA 0.110 4.536 4.350 0.127 0.000 0.292 82 T C -0.177 173.931 174.700 -0.986 0.000 1.012 82 T CA -0.341 61.365 62.100 -0.657 0.000 0.937 82 T CB -0.423 68.204 68.868 -0.401 0.000 1.164 82 T HN 0.024 nan 8.240 nan 0.000 0.509 83 H N 1.177 119.897 119.070 -0.584 0.000 2.944 83 H HA 0.367 5.000 4.556 0.129 0.000 0.278 83 H C -0.364 174.718 175.328 -0.411 0.000 1.083 83 H CA -1.644 54.151 56.048 -0.423 0.000 1.479 83 H CB -0.247 29.402 29.762 -0.188 0.000 1.486 83 H HN 0.354 nan 8.280 nan 0.000 0.493 84 F N 6.077 125.860 119.950 -0.279 0.000 2.843 84 F HA 0.209 4.824 4.527 0.145 0.000 0.290 84 F C -0.269 175.268 175.800 -0.438 0.000 1.221 84 F CA -0.203 57.618 58.000 -0.299 0.000 1.413 84 F CB -0.091 38.768 39.000 -0.235 0.000 1.019 84 F HN 0.244 nan 8.300 nan 0.000 0.512 85 L N 0.194 121.150 121.223 -0.445 0.000 2.436 85 L HA 0.305 4.721 4.340 0.127 0.000 0.268 85 L C 0.848 177.611 176.870 -0.178 0.000 0.974 85 L CA -0.834 53.801 54.840 -0.342 0.000 0.826 85 L CB 2.047 43.872 42.059 -0.391 0.000 1.291 85 L HN -0.079 nan 8.230 nan 0.000 0.406 86 Q N 0.308 120.048 119.800 -0.099 0.000 2.170 86 Q HA 0.008 4.424 4.340 0.127 0.000 0.203 86 Q C 0.504 176.517 176.000 0.023 0.000 0.976 86 Q CA 0.959 56.752 55.803 -0.016 0.000 0.858 86 Q CB 0.242 28.972 28.738 -0.013 0.000 0.907 86 Q HN 0.721 nan 8.270 nan 0.000 0.433 87 T N -0.076 114.484 114.554 0.009 0.000 2.831 87 T HA 0.320 4.746 4.350 0.127 0.000 0.333 87 T C -2.793 171.927 174.700 0.033 0.000 1.684 87 T CA -1.133 60.995 62.100 0.048 0.000 1.049 87 T CB 1.653 70.540 68.868 0.031 0.000 1.518 87 T HN -0.119 nan 8.240 nan 0.000 0.491 88 P HA 0.429 nan 4.420 nan 0.000 0.274 88 P C -2.809 174.592 177.300 0.167 0.000 1.246 88 P CA -1.211 61.941 63.100 0.087 0.000 0.795 88 P CB -0.620 31.117 31.700 0.062 0.000 1.006 89 P HA 0.080 nan 4.420 nan 0.000 0.272 89 P C 0.527 177.743 177.300 -0.140 0.000 1.230 89 P CA -0.076 63.028 63.100 0.007 0.000 0.788 89 P CB 0.244 31.948 31.700 0.007 0.000 0.949 90 A N 2.141 124.667 122.820 -0.489 0.000 1.898 90 A HA -0.074 4.322 4.320 0.127 0.000 0.216 90 A C 2.148 179.604 177.584 -0.213 0.000 1.181 90 A CA 2.010 53.749 52.037 -0.497 0.000 0.620 90 A CB -1.708 16.888 19.000 -0.673 0.000 0.819 90 A HN 0.548 nan 8.150 nan 0.000 0.442 91 A N 0.541 123.258 122.820 -0.172 0.000 1.884 91 A HA -0.128 4.268 4.320 0.127 0.000 0.219 91 A C 0.272 177.804 177.584 -0.087 0.000 1.197 91 A CA 2.144 54.105 52.037 -0.126 0.000 0.637 91 A CB -1.888 17.028 19.000 -0.140 0.000 0.827 91 A HN 0.451 nan 8.150 nan 0.000 0.450 92 P HA -0.135 nan 4.420 nan 0.000 0.218 92 P C 1.632 178.912 177.300 -0.035 0.000 1.148 92 P CA 1.346 64.424 63.100 -0.036 0.000 0.822 92 P CB -0.170 31.520 31.700 -0.016 0.000 0.784 93 M N -1.392 118.185 119.600 -0.039 0.000 2.099 93 M HA -0.129 4.427 4.480 0.127 0.000 0.262 93 M C 1.961 178.239 176.300 -0.037 0.000 1.067 93 M CA 1.611 56.894 55.300 -0.029 0.000 1.124 93 M CB -0.868 31.721 32.600 -0.019 0.000 1.353 93 M HN -0.214 nan 8.290 nan 0.000 0.410 94 V N 0.329 120.210 119.914 -0.056 0.000 2.343 94 V HA -0.263 3.932 4.120 0.127 0.000 0.247 94 V C 2.593 178.659 176.094 -0.047 0.000 1.051 94 V CA 1.985 64.251 62.300 -0.056 0.000 1.036 94 V CB -1.258 30.522 31.823 -0.072 0.000 0.654 94 V HN 0.534 nan 8.190 nan 0.000 0.451 95 A N -0.038 122.753 122.820 -0.049 0.000 1.940 95 A HA -0.153 4.243 4.320 0.127 0.000 0.219 95 A C 2.383 179.950 177.584 -0.030 0.000 1.176 95 A CA 2.259 54.272 52.037 -0.040 0.000 0.631 95 A CB -0.695 18.280 19.000 -0.041 0.000 0.814 95 A HN 0.587 nan 8.150 nan 0.000 0.446 96 A N -0.948 121.856 122.820 -0.026 0.000 1.930 96 A HA 0.042 4.438 4.320 0.127 0.000 0.215 96 A C 2.370 179.943 177.584 -0.019 0.000 1.176 96 A CA 1.695 53.721 52.037 -0.019 0.000 0.632 96 A CB -0.676 18.315 19.000 -0.015 0.000 0.819 96 A HN 0.433 nan 8.150 nan 0.000 0.445 97 S N 0.002 115.688 115.700 -0.023 0.000 2.419 97 S HA -0.039 4.507 4.470 0.127 0.000 0.233 97 S C 1.556 176.142 174.600 -0.024 0.000 1.016 97 S CA 1.159 59.344 58.200 -0.024 0.000 0.974 97 S CB -0.342 62.840 63.200 -0.031 0.000 0.786 97 S HN 0.513 nan 8.310 nan 0.000 0.492 98 L N 0.520 121.728 121.223 -0.025 0.000 2.554 98 L HA 0.171 4.587 4.340 0.127 0.000 0.226 98 L C 1.700 178.560 176.870 -0.017 0.000 1.137 98 L CA 0.448 55.275 54.840 -0.022 0.000 0.863 98 L CB -0.497 41.547 42.059 -0.025 0.000 0.985 98 L HN 0.494 nan 8.230 nan 0.000 0.451 99 G N 0.194 108.985 108.800 -0.016 0.000 2.136 99 G HA2 -0.247 3.789 3.960 0.127 0.000 0.242 99 G HA3 -0.247 3.789 3.960 0.127 0.000 0.242 99 G C 0.316 175.209 174.900 -0.013 0.000 0.989 99 G CA 0.074 45.166 45.100 -0.013 0.000 0.682 99 G HN 0.463 nan 8.290 nan 0.000 0.522 100 A N 0.272 123.083 122.820 -0.016 0.000 3.218 100 A HA 0.676 5.072 4.320 0.127 0.000 0.321 100 A C 1.236 178.809 177.584 -0.017 0.000 1.012 100 A CA 0.694 52.721 52.037 -0.016 0.000 0.948 100 A CB -0.033 18.956 19.000 -0.018 0.000 1.050 100 A HN 0.856 nan 8.150 nan 0.000 0.492 101 K N -0.519 119.873 120.400 -0.014 0.000 2.362 101 K HA -0.004 4.392 4.320 0.127 0.000 0.200 101 K C 1.311 177.904 176.600 -0.012 0.000 1.046 101 K CA 1.698 57.977 56.287 -0.014 0.000 0.952 101 K CB -0.009 32.485 32.500 -0.010 0.000 0.753 101 K HN 0.360 nan 8.250 nan 0.000 0.466 102 G N 2.284 111.078 108.800 -0.010 0.000 2.539 102 G HA2 0.056 4.092 3.960 0.127 0.000 0.215 102 G HA3 0.056 4.092 3.960 0.127 0.000 0.215 102 G C 0.792 175.687 174.900 -0.008 0.000 1.141 102 G CA 0.113 45.208 45.100 -0.008 0.000 0.806 102 G HN 0.466 nan 8.290 nan 0.000 0.533 103 I N 0.506 121.068 120.570 -0.014 0.000 2.872 103 I HA 0.353 4.598 4.170 0.127 0.000 0.291 103 I C 0.674 176.780 176.117 -0.017 0.000 1.216 103 I CA -1.170 60.120 61.300 -0.017 0.000 1.424 103 I CB 0.464 38.449 38.000 -0.025 0.000 1.351 103 I HN 0.055 nan 8.210 nan 0.000 0.592 104 L N 4.058 125.275 121.223 -0.011 0.000 2.482 104 L HA 0.839 5.255 4.340 0.127 0.000 0.273 104 L C 0.353 177.202 176.870 -0.035 0.000 1.228 104 L CA 0.523 55.364 54.840 0.003 0.000 0.827 104 L CB -0.263 41.812 42.059 0.027 0.000 1.099 104 L HN 1.060 nan 8.230 nan 0.000 0.494 105 G N 0.968 109.760 108.800 -0.013 0.000 2.361 105 G HA2 0.521 4.557 3.960 0.127 0.000 0.299 105 G HA3 0.521 4.557 3.960 0.127 0.000 0.299 105 G C -1.518 173.378 174.900 -0.007 0.000 1.544 105 G CA -0.369 44.648 45.100 -0.138 0.000 0.860 105 G HN 1.244 nan 8.290 nan 0.000 0.610 106 F N -1.314 118.612 119.950 -0.039 0.000 2.741 106 F HA 0.770 5.272 4.527 -0.041 0.000 0.313 106 F C -1.448 174.320 175.800 -0.054 0.000 1.153 106 F CA -1.437 56.537 58.000 -0.044 0.000 0.931 106 F CB 1.155 40.134 39.000 -0.035 0.000 1.335 106 F HN 0.333 nan 8.300 nan 0.000 0.460 107 D N 1.904 122.436 120.400 0.220 0.000 2.177 107 D HA 0.506 5.222 4.640 0.127 0.000 0.247 107 D C -1.115 175.322 176.300 0.229 0.000 1.063 107 D CA 0.012 54.081 54.000 0.115 0.000 0.867 107 D CB 2.195 43.005 40.800 0.017 0.000 1.168 107 D HN 0.746 nan 8.370 nan 0.000 0.445 108 L N 1.181 122.503 121.223 0.165 0.000 2.356 108 L HA 0.451 4.867 4.340 0.127 0.000 0.277 108 L C -0.862 176.052 176.870 0.075 0.000 0.996 108 L CA -0.278 54.651 54.840 0.148 0.000 0.822 108 L CB 1.297 43.477 42.059 0.201 0.000 1.256 108 L HN 0.180 nan 8.230 nan 0.000 0.413 109 S N 3.420 119.143 115.700 0.038 0.000 2.473 109 S HA 0.818 5.364 4.470 0.127 0.000 0.307 109 S C 0.021 174.627 174.600 0.010 0.000 1.094 109 S CA -0.120 58.096 58.200 0.027 0.000 1.070 109 S CB 1.770 64.981 63.200 0.019 0.000 1.019 109 S HN 0.735 nan 8.310 nan 0.000 0.480 110 A N 2.405 125.255 122.820 0.048 0.000 2.869 110 A HA 0.631 5.026 4.320 0.127 0.000 0.197 110 A C 0.717 178.364 177.584 0.104 0.000 0.953 110 A CA 0.069 52.150 52.037 0.073 0.000 1.218 110 A CB -0.735 18.353 19.000 0.146 0.000 1.249 110 A HN 1.581 nan 8.150 nan 0.000 0.512 111 G N 0.482 109.316 108.800 0.056 0.000 2.582 111 G HA2 0.042 4.078 3.960 0.127 0.000 0.288 111 G HA3 0.042 4.078 3.960 0.127 0.000 0.288 111 G C 1.344 176.250 174.900 0.010 0.000 1.247 111 G CA 0.866 45.987 45.100 0.035 0.000 0.972 111 G HN 1.869 nan 8.290 nan 0.000 0.557 112 A N -0.536 122.232 122.820 -0.087 0.000 2.168 112 A HA 0.487 4.883 4.320 0.127 0.000 0.215 112 A C 2.665 180.165 177.584 -0.141 0.000 1.152 112 A CA 2.201 54.061 52.037 -0.295 0.000 0.716 112 A CB -0.581 17.805 19.000 -1.024 0.000 0.794 112 A HN 2.196 nan 8.150 nan 0.000 0.465 113 A N -0.583 122.253 122.820 0.027 0.000 2.208 113 A HA 0.333 4.729 4.320 0.127 0.000 0.209 113 A C 2.142 179.848 177.584 0.203 0.000 1.161 113 A CA 1.103 53.210 52.037 0.117 0.000 0.782 113 A CB -0.948 18.173 19.000 0.202 0.000 0.816 113 A HN 0.611 nan 8.150 nan 0.000 0.477 114 G N 0.016 108.941 108.800 0.209 0.000 2.529 114 G HA2 -0.349 3.687 3.960 0.127 0.000 0.219 114 G HA3 -0.349 3.687 3.960 0.127 0.000 0.219 114 G C 1.378 176.407 174.900 0.214 0.000 1.177 114 G CA 1.398 46.633 45.100 0.226 0.000 0.773 114 G HN 0.494 nan 8.290 nan 0.000 0.573 115 F N 2.330 122.316 119.950 0.060 0.000 2.043 115 F HA -0.063 4.539 4.527 0.124 0.000 0.297 115 F C 2.718 178.542 175.800 0.040 0.000 1.121 115 F CA 2.058 60.083 58.000 0.042 0.000 1.199 115 F CB -0.728 38.286 39.000 0.024 0.000 0.968 115 F HN 0.135 nan 8.300 nan 0.000 0.478 116 G N -1.365 107.459 108.800 0.041 0.000 2.469 116 G HA2 -0.333 3.703 3.960 0.127 0.000 0.219 116 G HA3 -0.333 3.703 3.960 0.127 0.000 0.219 116 G C 1.491 176.298 174.900 -0.154 0.000 1.150 116 G CA 1.225 46.265 45.100 -0.100 0.000 0.763 116 G HN 0.443 nan 8.290 nan 0.000 0.561 117 Y N 1.195 121.481 120.300 -0.022 0.000 2.163 117 Y HA 0.069 4.706 4.550 0.145 0.000 0.288 117 Y C 3.157 179.030 175.900 -0.045 0.000 1.136 117 Y CA 0.712 58.800 58.100 -0.020 0.000 1.147 117 Y CB -0.667 37.798 38.460 0.007 0.000 0.987 117 Y HN 0.264 nan 8.280 nan 0.000 0.509 118 A N -0.366 122.502 122.820 0.080 0.000 1.902 118 A HA -0.184 4.212 4.320 0.127 0.000 0.217 118 A C 2.211 179.706 177.584 -0.148 0.000 1.181 118 A CA 1.696 53.718 52.037 -0.025 0.000 0.623 118 A CB -1.110 17.846 19.000 -0.073 0.000 0.818 118 A HN 0.398 nan 8.150 nan 0.000 0.443 119 L N 0.150 121.174 121.223 -0.331 0.000 2.017 119 L HA -0.029 4.387 4.340 0.127 0.000 0.208 119 L C 2.448 179.233 176.870 -0.141 0.000 1.073 119 L CA 2.391 57.030 54.840 -0.336 0.000 0.745 119 L CB -1.243 40.508 42.059 -0.513 0.000 0.894 119 L HN 0.314 nan 8.230 nan 0.000 0.432 120 G N -1.141 107.606 108.800 -0.087 0.000 2.440 120 G HA2 -0.276 3.760 3.960 0.127 0.000 0.218 120 G HA3 -0.276 3.760 3.960 0.127 0.000 0.218 120 G C 1.601 176.513 174.900 0.020 0.000 1.154 120 G CA 0.949 46.039 45.100 -0.017 0.000 0.767 120 G HN 0.650 nan 8.290 nan 0.000 0.552 121 A N 1.143 123.993 122.820 0.051 0.000 1.902 121 A HA 0.272 4.667 4.320 0.127 0.000 0.217 121 A C 2.829 180.447 177.584 0.056 0.000 1.181 121 A CA 2.287 54.375 52.037 0.086 0.000 0.623 121 A CB -0.811 18.291 19.000 0.170 0.000 0.818 121 A HN 0.813 nan 8.150 nan 0.000 0.443 122 A N -0.145 122.677 122.820 0.004 0.000 1.902 122 A HA 0.156 4.552 4.320 0.127 0.000 0.217 122 A C 2.500 180.077 177.584 -0.011 0.000 1.181 122 A CA 2.104 54.128 52.037 -0.022 0.000 0.623 122 A CB -0.992 17.966 19.000 -0.070 0.000 0.818 122 A HN 1.052 nan 8.150 nan 0.000 0.443 123 A N -0.097 122.714 122.820 -0.015 0.000 1.902 123 A HA -0.172 4.224 4.320 0.127 0.000 0.217 123 A C 1.799 179.387 177.584 0.007 0.000 1.181 123 A CA 1.873 53.907 52.037 -0.006 0.000 0.623 123 A CB -0.551 18.444 19.000 -0.008 0.000 0.818 123 A HN 0.453 nan 8.150 nan 0.000 0.443 124 D N -0.773 119.637 120.400 0.017 0.000 2.097 124 D HA -0.154 4.562 4.640 0.127 0.000 0.195 124 D C 1.930 178.245 176.300 0.024 0.000 0.989 124 D CA 1.542 55.556 54.000 0.023 0.000 0.827 124 D CB -0.353 40.466 40.800 0.033 0.000 0.966 124 D HN 0.508 nan 8.370 nan 0.000 0.456 125 M N 0.083 119.703 119.600 0.032 0.000 2.117 125 M HA -0.120 4.436 4.480 0.127 0.000 0.262 125 M C 1.992 178.303 176.300 0.018 0.000 1.065 125 M CA 1.205 56.526 55.300 0.034 0.000 1.114 125 M CB 0.063 32.695 32.600 0.053 0.000 1.361 125 M HN -0.059 nan 8.290 nan 0.000 0.408 126 I N -0.355 120.221 120.570 0.010 0.000 2.202 126 I HA -0.299 3.947 4.170 0.127 0.000 0.242 126 I C 2.465 178.584 176.117 0.003 0.000 1.091 126 I CA 1.269 62.571 61.300 0.003 0.000 1.368 126 I CB -0.488 37.511 38.000 -0.003 0.000 1.058 126 I HN 0.288 nan 8.210 nan 0.000 0.410 127 R N 0.624 121.127 120.500 0.005 0.000 2.096 127 R HA -0.095 4.320 4.340 0.127 0.000 0.235 127 R C 2.310 178.613 176.300 0.005 0.000 1.127 127 R CA 1.405 57.507 56.100 0.004 0.000 0.968 127 R CB -0.625 29.678 30.300 0.006 0.000 0.861 127 R HN 0.439 nan 8.270 nan 0.000 0.440 128 G N -0.458 108.347 108.800 0.008 0.000 2.534 128 G HA2 -0.011 4.024 3.960 0.127 0.000 0.217 128 G HA3 -0.011 4.024 3.960 0.127 0.000 0.217 128 G C 0.899 175.803 174.900 0.007 0.000 1.128 128 G CA 0.673 45.778 45.100 0.009 0.000 0.784 128 G HN 0.501 nan 8.290 nan 0.000 0.542 129 G N -1.261 107.543 108.800 0.006 0.000 2.132 129 G HA2 -0.067 3.969 3.960 0.127 0.000 0.228 129 G HA3 -0.067 3.969 3.960 0.127 0.000 0.228 129 G C 1.085 175.989 174.900 0.007 0.000 1.000 129 G CA 0.461 45.564 45.100 0.004 0.000 0.693 129 G HN 1.061 nan 8.290 nan 0.000 0.515 130 G N -0.758 108.049 108.800 0.012 0.000 2.813 130 G HA2 0.651 4.687 3.960 0.127 0.000 0.209 130 G HA3 0.651 4.687 3.960 0.127 0.000 0.209 130 G C 0.600 175.508 174.900 0.013 0.000 1.150 130 G CA 1.845 46.955 45.100 0.016 0.000 0.785 130 G HN 1.948 nan 8.290 nan 0.000 0.535 131 A N -2.257 120.567 122.820 0.007 0.000 2.583 131 A HA 0.731 5.126 4.320 0.127 0.000 0.292 131 A C 0.242 177.824 177.584 -0.003 0.000 1.045 131 A CA 0.377 52.414 52.037 0.000 0.000 0.672 131 A CB 0.267 19.265 19.000 -0.003 0.000 1.283 131 A HN 0.806 nan 8.150 nan 0.000 0.419 132 A N -0.182 122.635 122.820 -0.006 0.000 1.984 132 A HA 0.598 4.994 4.320 0.127 0.000 0.203 132 A C 0.807 178.386 177.584 -0.008 0.000 1.292 132 A CA 1.648 53.681 52.037 -0.007 0.000 0.782 132 A CB 0.097 19.093 19.000 -0.007 0.000 0.924 132 A HN 1.140 nan 8.150 nan 0.000 0.475 133 T N 0.405 114.952 114.554 -0.010 0.000 2.886 133 T HA 0.684 5.110 4.350 0.127 0.000 0.292 133 T C -0.733 173.956 174.700 -0.019 0.000 1.012 133 T CA -0.127 61.966 62.100 -0.012 0.000 0.982 133 T CB 1.495 70.358 68.868 -0.008 0.000 1.018 133 T HN 0.260 nan 8.240 nan 0.000 0.451 134 M N 2.478 122.064 119.600 -0.023 0.000 2.593 134 M HA 0.537 5.093 4.480 0.127 0.000 0.290 134 M C -1.490 174.788 176.300 -0.036 0.000 1.244 134 M CA -0.871 54.405 55.300 -0.039 0.000 0.857 134 M CB 2.523 35.091 32.600 -0.054 0.000 1.738 134 M HN 0.327 nan 8.290 nan 0.000 0.461 135 L N 1.771 122.964 121.223 -0.049 0.000 2.295 135 L HA 0.638 5.054 4.340 0.127 0.000 0.285 135 L C -1.045 175.789 176.870 -0.059 0.000 1.035 135 L CA -0.810 54.008 54.840 -0.036 0.000 0.806 135 L CB 1.742 43.781 42.059 -0.032 0.000 1.214 135 L HN 0.355 nan 8.230 nan 0.000 0.426 136 V N 4.508 124.406 119.914 -0.026 0.000 2.407 136 V HA 0.393 4.589 4.120 0.127 0.000 0.291 136 V C -0.502 175.642 176.094 0.084 0.000 1.018 136 V CA -0.619 61.660 62.300 -0.035 0.000 0.842 136 V CB 2.102 33.854 31.823 -0.119 0.000 0.996 136 V HN 0.439 nan 8.190 nan 0.000 0.426 137 V N 4.941 124.896 119.914 0.068 0.000 2.444 137 V HA 0.852 5.048 4.120 0.127 0.000 0.294 137 V C 0.455 176.630 176.094 0.134 0.000 1.022 137 V CA -0.029 62.337 62.300 0.110 0.000 0.850 137 V CB 1.708 33.555 31.823 0.040 0.000 0.992 137 V HN 0.912 nan 8.190 nan 0.000 0.426 138 G N 3.620 112.534 108.800 0.191 0.000 2.325 138 G HA2 0.559 4.595 3.960 0.127 0.000 0.298 138 G HA3 0.559 4.595 3.960 0.127 0.000 0.298 138 G C -0.367 174.580 174.900 0.079 0.000 1.134 138 G CA -0.116 45.076 45.100 0.154 0.000 0.876 138 G HN 0.887 nan 8.290 nan 0.000 0.452 139 T N 0.721 115.311 114.554 0.060 0.000 2.916 139 T HA 0.605 5.031 4.350 0.127 0.000 0.305 139 T C -1.561 173.161 174.700 0.038 0.000 1.119 139 T CA -0.538 61.592 62.100 0.050 0.000 1.008 139 T CB 2.106 70.991 68.868 0.029 0.000 1.129 139 T HN 0.473 nan 8.240 nan 0.000 0.480 140 E N 1.922 122.155 120.200 0.055 0.000 2.343 140 E HA 0.347 4.773 4.350 0.127 0.000 0.288 140 E C -1.404 175.237 176.600 0.068 0.000 0.907 140 E CA -0.444 55.982 56.400 0.044 0.000 0.792 140 E CB 1.499 31.241 29.700 0.070 0.000 1.275 140 E HN 0.508 nan 8.360 nan 0.000 0.402 141 K N 5.179 125.609 120.400 0.050 0.000 2.526 141 K HA 0.294 4.690 4.320 0.127 0.000 0.214 141 K C 0.156 176.839 176.600 0.138 0.000 1.088 141 K CA -0.008 56.343 56.287 0.107 0.000 1.058 141 K CB 0.033 32.632 32.500 0.164 0.000 1.653 141 K HN 0.580 nan 8.250 nan 0.000 0.521 142 L N 0.759 122.026 121.223 0.073 0.000 2.291 142 L HA -0.136 4.280 4.340 0.127 0.000 0.214 142 L C 2.186 179.037 176.870 -0.032 0.000 1.120 142 L CA 0.896 55.764 54.840 0.047 0.000 0.799 142 L CB -0.232 41.852 42.059 0.042 0.000 0.925 142 L HN 0.540 nan 8.230 nan 0.000 0.446 143 S N 0.209 115.783 115.700 -0.210 0.000 2.374 143 S HA -0.109 4.437 4.470 0.127 0.000 0.227 143 S C -0.538 173.907 174.600 -0.259 0.000 1.037 143 S CA 0.952 58.823 58.200 -0.548 0.000 1.024 143 S CB -1.882 60.512 63.200 -1.344 0.000 0.861 143 S HN 0.277 nan 8.310 nan 0.000 0.456 144 P HA 0.061 nan 4.420 nan 0.000 0.234 144 P C 1.265 178.540 177.300 -0.042 0.000 1.167 144 P CA 1.274 64.318 63.100 -0.093 0.000 0.763 144 P CB -0.321 31.277 31.700 -0.170 0.000 0.835 145 T N -4.258 110.310 114.554 0.023 0.000 3.069 145 T HA 0.200 4.626 4.350 0.127 0.000 0.252 145 T C 0.592 175.428 174.700 0.226 0.000 1.053 145 T CA -0.153 62.001 62.100 0.089 0.000 0.964 145 T CB -0.617 68.295 68.868 0.073 0.000 1.005 145 T HN -0.083 nan 8.240 nan 0.000 0.532 146 I N 2.846 123.507 120.570 0.151 0.000 2.441 146 I HA 0.250 4.496 4.170 0.127 0.000 0.287 146 I C -0.023 176.047 176.117 -0.079 0.000 1.049 146 I CA -0.596 60.757 61.300 0.087 0.000 1.381 146 I CB 0.804 38.845 38.000 0.068 0.000 1.409 146 I HN 0.105 nan 8.210 nan 0.000 0.523 147 D N 7.615 127.747 120.400 -0.447 0.000 2.393 147 D HA 0.101 4.817 4.640 0.127 0.000 0.232 147 D C 0.898 176.951 176.300 -0.411 0.000 1.192 147 D CA -0.311 53.078 54.000 -1.017 0.000 0.882 147 D CB 0.872 41.021 40.800 -1.085 0.000 1.038 147 D HN 0.328 nan 8.370 nan 0.000 0.499 148 M N 3.095 122.481 119.600 -0.355 0.000 2.539 148 M HA -0.150 4.406 4.480 0.127 0.000 0.261 148 M C 0.490 176.559 176.300 -0.384 0.000 1.069 148 M CA 0.895 55.995 55.300 -0.333 0.000 1.081 148 M CB -0.674 31.639 32.600 -0.480 0.000 1.412 148 M HN 0.529 nan 8.290 nan 0.000 0.482 149 Y N -0.967 119.243 120.300 -0.149 0.000 2.462 149 Y HA 0.116 4.742 4.550 0.126 0.000 0.261 149 Y C 0.895 176.757 175.900 -0.064 0.000 1.146 149 Y CA -0.743 57.321 58.100 -0.061 0.000 1.283 149 Y CB 0.116 38.535 38.460 -0.068 0.000 1.090 149 Y HN 0.081 nan 8.280 nan 0.000 0.526 150 D N 1.724 122.123 120.400 -0.001 0.000 2.348 150 D HA -0.025 4.691 4.640 0.127 0.000 0.259 150 D C 1.262 177.565 176.300 0.005 0.000 1.296 150 D CA 0.201 54.190 54.000 -0.018 0.000 0.931 150 D CB 0.388 41.144 40.800 -0.073 0.000 1.067 150 D HN 0.199 nan 8.370 nan 0.000 0.503 151 R N 2.271 122.801 120.500 0.050 0.000 2.341 151 R HA -0.070 4.346 4.340 0.127 0.000 0.213 151 R C 1.578 177.969 176.300 0.153 0.000 1.082 151 R CA 1.038 57.199 56.100 0.101 0.000 1.017 151 R CB 0.112 30.437 30.300 0.042 0.000 0.860 151 R HN 0.466 nan 8.270 nan 0.000 0.473 152 G N -0.508 108.316 108.800 0.040 0.000 2.887 152 G HA2 -0.122 3.914 3.960 0.127 0.000 0.211 152 G HA3 -0.122 3.914 3.960 0.127 0.000 0.211 152 G C 0.643 175.425 174.900 -0.197 0.000 1.152 152 G CA 0.351 45.472 45.100 0.035 0.000 0.769 152 G HN 0.559 nan 8.290 nan 0.000 0.541 153 N N -1.390 117.067 118.700 -0.405 0.000 1.885 153 N HA -0.097 4.718 4.740 0.127 0.000 0.229 153 N C 1.670 176.857 175.510 -0.538 0.000 1.411 153 N CA 0.658 53.399 53.050 -0.514 0.000 0.790 153 N CB -1.012 37.438 38.487 -0.062 0.000 1.064 153 N HN 0.174 nan 8.380 nan 0.000 0.492 154 C N 0.491 119.560 119.300 -0.386 0.000 2.410 154 C HA 0.070 4.606 4.460 0.127 0.000 0.281 154 C C 1.858 176.846 174.990 -0.004 0.000 1.318 154 C CA 0.388 59.343 59.018 -0.104 0.000 1.776 154 C CB -2.072 25.659 27.740 -0.015 0.000 1.942 154 C HN 0.452 nan 8.230 nan 0.000 0.508 155 F N -0.507 119.507 119.950 0.106 0.000 2.765 155 F HA 0.490 5.094 4.527 0.129 0.000 0.302 155 F C 1.663 177.495 175.800 0.054 0.000 1.111 155 F CA -0.647 57.412 58.000 0.098 0.000 1.359 155 F CB -0.961 38.100 39.000 0.101 0.000 1.097 155 F HN 0.145 nan 8.300 nan 0.000 0.577 156 I N -0.649 119.806 120.570 -0.192 0.000 2.512 156 I HA 0.044 4.290 4.170 0.127 0.000 0.247 156 I C 0.463 176.435 176.117 -0.242 0.000 1.094 156 I CA 0.316 61.438 61.300 -0.297 0.000 1.427 156 I CB -0.108 37.461 38.000 -0.719 0.000 1.149 156 I HN -0.108 nan 8.210 nan 0.000 0.438 157 F N 1.083 121.093 119.950 0.100 0.000 2.375 157 F HA 0.571 5.176 4.527 0.130 0.000 0.333 157 F C 0.451 176.371 175.800 0.200 0.000 1.104 157 F CA -0.569 57.504 58.000 0.122 0.000 1.149 157 F CB 0.807 39.855 39.000 0.080 0.000 1.190 157 F HN -0.051 nan 8.300 nan 0.000 0.533 158 A N 1.118 124.166 122.820 0.379 0.000 2.583 158 A HA 0.667 5.063 4.320 0.127 0.000 0.289 158 A C -1.697 176.031 177.584 0.240 0.000 1.151 158 A CA -0.917 51.337 52.037 0.361 0.000 0.695 158 A CB 1.269 20.464 19.000 0.324 0.000 1.290 158 A HN 0.560 nan 8.150 nan 0.000 0.419 159 D N -0.705 119.842 120.400 0.244 0.000 2.268 159 D HA 0.731 5.447 4.640 0.127 0.000 0.249 159 D C 0.257 176.648 176.300 0.152 0.000 1.008 159 D CA 0.893 54.997 54.000 0.174 0.000 0.939 159 D CB 1.718 42.619 40.800 0.168 0.000 1.170 159 D HN 1.302 nan 8.370 nan 0.000 0.468 160 G N -1.250 107.638 108.800 0.145 0.000 2.350 160 G HA2 0.602 4.638 3.960 0.127 0.000 0.304 160 G HA3 0.602 4.638 3.960 0.127 0.000 0.304 160 G C -1.987 173.004 174.900 0.151 0.000 1.421 160 G CA -0.179 45.000 45.100 0.133 0.000 0.934 160 G HN 0.675 nan 8.290 nan 0.000 0.632 161 A N -1.087 121.835 122.820 0.171 0.000 2.574 161 A HA 1.144 5.540 4.320 0.127 0.000 0.297 161 A C -0.312 177.337 177.584 0.108 0.000 1.062 161 A CA 0.390 52.507 52.037 0.133 0.000 0.686 161 A CB 1.411 20.497 19.000 0.145 0.000 1.285 161 A HN 2.655 nan 8.150 nan 0.000 0.403 162 A N 0.082 122.937 122.820 0.059 0.000 2.574 162 A HA 0.978 5.374 4.320 0.127 0.000 0.297 162 A C -0.456 177.162 177.584 0.057 0.000 1.062 162 A CA 0.093 52.154 52.037 0.040 0.000 0.686 162 A CB 1.284 20.272 19.000 -0.020 0.000 1.285 162 A HN 2.589 nan 8.150 nan 0.000 0.403 163 A N 0.462 123.325 122.820 0.073 0.000 2.413 163 A HA 0.872 5.268 4.320 0.127 0.000 0.307 163 A C -0.350 177.304 177.584 0.116 0.000 1.087 163 A CA -0.110 51.990 52.037 0.107 0.000 0.750 163 A CB 1.409 20.450 19.000 0.067 0.000 1.296 163 A HN 2.239 nan 8.150 nan 0.000 0.423 164 V N -0.563 119.445 119.914 0.156 0.000 2.628 164 V HA 0.800 4.996 4.120 0.127 0.000 0.306 164 V C -0.368 175.768 176.094 0.071 0.000 1.045 164 V CA -0.815 61.562 62.300 0.130 0.000 0.905 164 V CB 1.270 33.215 31.823 0.202 0.000 0.997 164 V HN 0.642 nan 8.190 nan 0.000 0.436 165 V N 4.463 124.408 119.914 0.051 0.000 2.432 165 V HA 0.470 4.666 4.120 0.127 0.000 0.275 165 V C 0.067 176.176 176.094 0.024 0.000 1.043 165 V CA -0.210 62.106 62.300 0.027 0.000 0.925 165 V CB 1.423 33.259 31.823 0.022 0.000 0.985 165 V HN 0.786 nan 8.190 nan 0.000 0.466 166 V N 4.321 124.239 119.914 0.008 0.000 2.495 166 V HA 0.999 5.194 4.120 0.127 0.000 0.298 166 V C 0.504 176.598 176.094 -0.001 0.000 1.031 166 V CA 0.070 62.372 62.300 0.002 0.000 0.871 166 V CB 1.241 33.054 31.823 -0.016 0.000 0.988 166 V HN 1.070 nan 8.190 nan 0.000 0.432 167 G N 2.716 111.518 108.800 0.004 0.000 2.548 167 G HA2 0.474 4.510 3.960 0.127 0.000 0.301 167 G HA3 0.474 4.510 3.960 0.127 0.000 0.301 167 G C -1.383 173.519 174.900 0.003 0.000 1.349 167 G CA -0.687 44.413 45.100 0.001 0.000 0.792 167 G HN 0.661 nan 8.290 nan 0.000 0.481 168 E N -0.036 120.162 120.200 -0.002 0.000 2.376 168 E HA 0.450 4.876 4.350 0.127 0.000 0.266 168 E C 0.225 176.822 176.600 -0.005 0.000 1.009 168 E CA 0.104 56.499 56.400 -0.008 0.000 0.902 168 E CB 0.452 30.142 29.700 -0.017 0.000 0.972 168 E HN 0.587 nan 8.360 nan 0.000 0.439 169 T N 1.411 115.962 114.554 -0.005 0.000 2.924 169 T HA 0.359 4.785 4.350 0.127 0.000 0.291 169 T C -2.064 172.610 174.700 -0.043 0.000 1.045 169 T CA -1.790 60.313 62.100 0.005 0.000 1.015 169 T CB 1.464 70.359 68.868 0.045 0.000 1.103 169 T HN 0.217 nan 8.240 nan 0.000 0.496 170 P HA 0.103 nan 4.420 nan 0.000 0.218 170 P C -0.447 176.517 177.300 -0.560 0.000 1.148 170 P CA 1.028 63.970 63.100 -0.263 0.000 0.822 170 P CB -0.027 31.606 31.700 -0.112 0.000 0.784 171 F N -2.661 117.294 119.950 0.008 0.000 2.576 171 F HA 0.383 4.985 4.527 0.126 0.000 0.313 171 F C 0.394 176.200 175.800 0.010 0.000 1.078 171 F CA -1.406 56.599 58.000 0.009 0.000 0.921 171 F CB 0.971 39.976 39.000 0.009 0.000 1.232 171 F HN -0.492 nan 8.300 nan 0.000 0.459 172 Q N 1.318 121.236 119.800 0.196 0.000 2.275 172 Q HA 0.186 4.602 4.340 0.127 0.000 0.293 172 Q C 0.776 176.837 176.000 0.102 0.000 1.129 172 Q CA 0.737 56.606 55.803 0.111 0.000 0.971 172 Q CB 0.691 29.485 28.738 0.092 0.000 1.098 172 Q HN 0.820 nan 8.270 nan 0.000 0.386 173 G N 3.954 112.801 108.800 0.077 0.000 2.921 173 G HA2 0.220 4.256 3.960 0.127 0.000 0.213 173 G HA3 0.220 4.256 3.960 0.127 0.000 0.213 173 G C 0.115 175.047 174.900 0.054 0.000 1.143 173 G CA -0.149 44.992 45.100 0.069 0.000 0.764 173 G HN 0.576 nan 8.290 nan 0.000 0.542 174 I N 1.500 122.097 120.570 0.044 0.000 2.439 174 I HA 0.388 4.634 4.170 0.127 0.000 0.283 174 I C 0.825 176.962 176.117 0.032 0.000 1.023 174 I CA -1.068 60.254 61.300 0.035 0.000 1.100 174 I CB 1.818 39.830 38.000 0.020 0.000 1.238 174 I HN 0.025 nan 8.210 nan 0.000 0.445 175 G N 6.197 115.018 108.800 0.035 0.000 2.716 175 G HA2 0.340 4.376 3.960 0.127 0.000 0.251 175 G HA3 0.340 4.376 3.960 0.127 0.000 0.251 175 G C -2.639 172.277 174.900 0.026 0.000 1.224 175 G CA -0.790 44.329 45.100 0.032 0.000 0.891 175 G HN 0.307 nan 8.290 nan 0.000 0.561 176 P HA 0.195 nan 4.420 nan 0.000 0.271 176 P C 0.123 177.436 177.300 0.022 0.000 1.216 176 P CA -0.024 63.090 63.100 0.024 0.000 0.776 176 P CB 0.606 32.321 31.700 0.025 0.000 0.881 177 T N 2.054 116.619 114.554 0.017 0.000 2.870 177 T HA 0.216 4.642 4.350 0.127 0.000 0.300 177 T C 0.160 174.872 174.700 0.019 0.000 0.989 177 T CA -0.035 62.068 62.100 0.005 0.000 1.139 177 T CB 0.105 68.969 68.868 -0.005 0.000 0.920 177 T HN 0.050 nan 8.240 nan 0.000 0.537 178 V N 2.707 122.636 119.914 0.026 0.000 2.409 178 V HA 0.795 4.991 4.120 0.127 0.000 0.291 178 V C 0.077 176.213 176.094 0.071 0.000 1.020 178 V CA -0.602 61.739 62.300 0.069 0.000 0.848 178 V CB 1.081 32.961 31.823 0.096 0.000 0.990 178 V HN 1.144 nan 8.190 nan 0.000 0.430 179 A N 3.548 126.388 122.820 0.034 0.000 2.594 179 A HA 1.059 5.455 4.320 0.127 0.000 0.291 179 A C -0.166 177.214 177.584 -0.339 0.000 1.105 179 A CA 0.007 51.936 52.037 -0.180 0.000 0.694 179 A CB 2.152 21.000 19.000 -0.252 0.000 1.291 179 A HN 1.450 nan 8.150 nan 0.000 0.410 180 G N -0.900 107.328 108.800 -0.953 0.000 2.428 180 G HA2 0.816 4.852 3.960 0.127 0.000 0.305 180 G HA3 0.816 4.852 3.960 0.127 0.000 0.305 180 G C -0.557 173.946 174.900 -0.662 0.000 1.260 180 G CA 0.739 45.405 45.100 -0.724 0.000 0.853 180 G HN 2.275 nan 8.290 nan 0.000 0.480 181 S N -1.576 114.039 115.700 -0.143 0.000 2.703 181 S HA 0.708 5.254 4.470 0.127 0.000 0.273 181 S C -2.271 172.473 174.600 0.240 0.000 1.178 181 S CA -0.318 57.954 58.200 0.119 0.000 0.838 181 S CB 2.375 65.601 63.200 0.043 0.000 1.178 181 S HN 0.899 nan 8.310 nan 0.000 0.494 182 D N -0.461 120.001 120.400 0.102 0.000 2.472 182 D HA 0.399 5.115 4.640 0.127 0.000 0.248 182 D C 1.021 177.280 176.300 -0.068 0.000 1.271 182 D CA 0.078 54.091 54.000 0.021 0.000 0.888 182 D CB 0.562 41.327 40.800 -0.059 0.000 1.337 182 D HN 0.770 nan 8.370 nan 0.000 0.526 183 G N 1.257 110.043 108.800 -0.024 0.000 2.498 183 G HA2 -0.221 3.815 3.960 0.127 0.000 0.219 183 G HA3 -0.221 3.815 3.960 0.127 0.000 0.219 183 G C 1.171 176.046 174.900 -0.041 0.000 1.119 183 G CA 0.433 45.511 45.100 -0.036 0.000 0.766 183 G HN 0.337 nan 8.290 nan 0.000 0.552 184 E N 0.309 120.488 120.200 -0.036 0.000 2.347 184 E HA -0.036 4.390 4.350 0.127 0.000 0.196 184 E C 1.622 178.190 176.600 -0.053 0.000 1.008 184 E CA 0.565 56.946 56.400 -0.031 0.000 0.852 184 E CB 0.091 29.785 29.700 -0.011 0.000 0.783 184 E HN 0.588 nan 8.360 nan 0.000 0.505 185 Q N -0.541 119.200 119.800 -0.099 0.000 2.182 185 Q HA 0.365 4.781 4.340 0.127 0.000 0.270 185 Q C 1.155 177.080 176.000 -0.124 0.000 0.861 185 Q CA -0.083 55.645 55.803 -0.125 0.000 1.098 185 Q CB 1.025 29.634 28.738 -0.216 0.000 1.188 185 Q HN 0.091 nan 8.270 nan 0.000 0.464 186 A N 1.827 124.595 122.820 -0.086 0.000 2.019 186 A HA -0.208 4.188 4.320 0.127 0.000 0.219 186 A C 1.835 179.389 177.584 -0.050 0.000 1.164 186 A CA 1.762 53.758 52.037 -0.068 0.000 0.644 186 A CB -0.193 18.777 19.000 -0.049 0.000 0.805 186 A HN 0.560 nan 8.150 nan 0.000 0.449 187 D N -0.090 120.285 120.400 -0.041 0.000 2.347 187 D HA 0.101 4.817 4.640 0.127 0.000 0.215 187 D C 1.678 177.972 176.300 -0.011 0.000 0.976 187 D CA 0.927 54.913 54.000 -0.024 0.000 0.884 187 D CB -0.204 40.586 40.800 -0.018 0.000 0.915 187 D HN 0.336 nan 8.370 nan 0.000 0.526 188 A N 0.907 123.715 122.820 -0.020 0.000 1.908 188 A HA 0.023 4.419 4.320 0.127 0.000 0.218 188 A C 1.465 179.079 177.584 0.051 0.000 1.181 188 A CA 0.837 52.880 52.037 0.010 0.000 0.627 188 A CB -0.256 18.731 19.000 -0.022 0.000 0.818 188 A HN 0.362 nan 8.150 nan 0.000 0.445 189 I N -0.556 120.038 120.570 0.039 0.000 2.478 189 I HA 0.472 4.718 4.170 0.127 0.000 0.287 189 I C -0.316 175.811 176.117 0.016 0.000 1.042 189 I CA -0.646 60.697 61.300 0.071 0.000 1.067 189 I CB 1.878 39.950 38.000 0.121 0.000 1.233 189 I HN 0.503 nan 8.210 nan 0.000 0.431 190 R N 4.286 124.784 120.500 -0.003 0.000 2.712 190 R HA 0.401 4.817 4.340 0.127 0.000 0.272 190 R C -1.750 174.508 176.300 -0.069 0.000 1.032 190 R CA -1.011 55.065 56.100 -0.039 0.000 0.874 190 R CB 1.672 31.950 30.300 -0.036 0.000 1.256 190 R HN 0.570 nan 8.270 nan 0.000 0.468 191 Q N 1.362 121.098 119.800 -0.107 0.000 2.294 191 Q HA 0.076 4.492 4.340 0.127 0.000 0.257 191 Q C -0.051 175.848 176.000 -0.168 0.000 0.955 191 Q CA -0.261 55.436 55.803 -0.176 0.000 0.936 191 Q CB 1.236 29.814 28.738 -0.265 0.000 1.188 191 Q HN 0.705 nan 8.270 nan 0.000 0.420 192 D N 4.460 124.770 120.400 -0.149 0.000 2.123 192 D HA -0.096 4.620 4.640 0.127 0.000 0.200 192 D C 0.329 176.546 176.300 -0.139 0.000 0.976 192 D CA 1.058 54.992 54.000 -0.109 0.000 0.831 192 D CB 0.059 40.825 40.800 -0.057 0.000 0.974 192 D HN 0.481 nan 8.370 nan 0.000 0.469 193 I N 1.687 122.122 120.570 -0.225 0.000 2.389 193 I HA 0.190 4.436 4.170 0.127 0.000 0.288 193 I C -0.522 175.406 176.117 -0.315 0.000 0.999 193 I CA -1.248 59.925 61.300 -0.211 0.000 1.129 193 I CB 1.665 39.554 38.000 -0.185 0.000 1.288 193 I HN -0.089 nan 8.210 nan 0.000 0.444 194 D N 3.358 123.644 120.400 -0.190 0.000 2.382 194 D HA -0.000 4.716 4.640 0.127 0.000 0.240 194 D C 0.587 176.833 176.300 -0.090 0.000 1.146 194 D CA -0.287 53.601 54.000 -0.186 0.000 0.897 194 D CB 0.820 41.590 40.800 -0.051 0.000 1.197 194 D HN 0.481 nan 8.370 nan 0.000 0.432 195 W N 0.618 121.954 121.300 0.061 0.000 2.358 195 W HA -0.115 4.614 4.660 0.115 0.000 0.303 195 W C 1.850 178.445 176.519 0.127 0.000 1.208 195 W CA -0.322 57.094 57.345 0.118 0.000 1.274 195 W CB -0.149 29.361 29.460 0.083 0.000 1.138 195 W HN 0.393 nan 8.180 nan 0.000 0.515 196 I N 0.054 120.798 120.570 0.290 0.000 2.202 196 I HA -0.225 4.020 4.170 0.127 0.000 0.242 196 I C 2.206 178.394 176.117 0.118 0.000 1.091 196 I CA 1.609 63.008 61.300 0.165 0.000 1.368 196 I CB -1.803 36.261 38.000 0.106 0.000 1.058 196 I HN -0.043 nan 8.210 nan 0.000 0.410 197 T N 1.517 116.135 114.554 0.108 0.000 2.684 197 T HA -0.237 4.189 4.350 0.127 0.000 0.267 197 T C 1.770 176.539 174.700 0.115 0.000 1.036 197 T CA 1.630 63.778 62.100 0.080 0.000 1.148 197 T CB -0.571 68.330 68.868 0.055 0.000 0.863 197 T HN 0.248 nan 8.240 nan 0.000 0.436 198 F N 2.412 122.374 119.950 0.021 0.000 2.095 198 F HA -0.012 4.590 4.527 0.125 0.000 0.298 198 F C 2.442 178.279 175.800 0.063 0.000 1.104 198 F CA 0.880 58.900 58.000 0.033 0.000 1.232 198 F CB -0.902 38.128 39.000 0.049 0.000 0.987 198 F HN 0.148 nan 8.300 nan 0.000 0.475 199 A N -0.210 122.560 122.820 -0.083 0.000 2.024 199 A HA -0.223 4.173 4.320 0.127 0.000 0.220 199 A C 2.014 179.486 177.584 -0.187 0.000 1.164 199 A CA 1.779 53.695 52.037 -0.202 0.000 0.643 199 A CB -0.763 18.226 19.000 -0.019 0.000 0.806 199 A HN 0.668 nan 8.150 nan 0.000 0.451 200 Q N -1.750 117.986 119.800 -0.108 0.000 2.360 200 Q HA 0.089 4.505 4.340 0.127 0.000 0.202 200 Q C 0.967 176.912 176.000 -0.092 0.000 0.915 200 Q CA 0.537 56.292 55.803 -0.079 0.000 0.943 200 Q CB 0.153 28.872 28.738 -0.032 0.000 1.064 200 Q HN 0.709 nan 8.270 nan 0.000 0.511 201 N N 0.368 118.981 118.700 -0.145 0.000 2.685 201 N HA 0.115 4.931 4.740 0.127 0.000 0.245 201 N C -1.149 174.227 175.510 -0.223 0.000 1.596 201 N CA 0.025 53.002 53.050 -0.121 0.000 1.442 201 N CB 0.615 39.081 38.487 -0.035 0.000 0.812 201 N HN 0.032 nan 8.380 nan 0.000 1.010 202 R N -0.202 120.224 120.500 -0.123 0.000 2.867 202 R HA 0.748 5.164 4.340 0.127 0.000 0.268 202 R C -2.820 173.015 176.300 -0.775 0.000 1.014 202 R CA -1.607 54.097 56.100 -0.660 0.000 0.946 202 R CB 1.099 30.982 30.300 -0.695 0.000 1.208 202 R HN 0.131 nan 8.270 nan 0.000 0.477 203 P HA 0.264 nan 4.420 nan 0.000 0.275 203 P C -1.315 175.499 177.300 -0.810 0.000 1.228 203 P CA -0.162 62.461 63.100 -0.797 0.000 0.786 203 P CB 0.345 31.405 31.700 -1.066 0.000 0.927 204 F N -0.350 119.432 119.950 -0.280 0.000 2.643 204 F HA 0.333 4.935 4.527 0.126 0.000 0.314 204 F C -0.229 175.474 175.800 -0.162 0.000 1.096 204 F CA -1.177 56.713 58.000 -0.184 0.000 0.953 204 F CB 1.390 40.322 39.000 -0.113 0.000 1.345 204 F HN -0.016 nan 8.300 nan 0.000 0.468 205 V N 4.490 124.474 119.914 0.116 0.000 2.521 205 V HA 0.434 4.629 4.120 0.127 0.000 0.286 205 V C -0.537 175.586 176.094 0.048 0.000 1.034 205 V CA -0.078 62.218 62.300 -0.006 0.000 1.045 205 V CB 0.202 31.930 31.823 -0.160 0.000 0.974 205 V HN 0.545 nan 8.190 nan 0.000 0.480 206 R N 5.414 125.934 120.500 0.033 0.000 2.803 206 R HA 0.726 5.142 4.340 0.127 0.000 0.276 206 R C -1.280 175.070 176.300 0.083 0.000 0.978 206 R CA -0.832 55.301 56.100 0.055 0.000 0.939 206 R CB 1.773 32.091 30.300 0.030 0.000 1.179 206 R HN 0.699 nan 8.270 nan 0.000 0.472 207 L N 0.676 121.959 121.223 0.100 0.000 2.562 207 L HA 0.332 4.748 4.340 0.127 0.000 0.266 207 L C -0.479 176.454 176.870 0.105 0.000 0.949 207 L CA -0.254 54.665 54.840 0.131 0.000 0.879 207 L CB 1.813 43.996 42.059 0.207 0.000 1.278 207 L HN 0.724 nan 8.230 nan 0.000 0.404 208 E N 3.383 123.642 120.200 0.099 0.000 2.028 208 E HA 0.306 4.732 4.350 0.127 0.000 0.275 208 E C 0.877 177.554 176.600 0.129 0.000 1.171 208 E CA 0.046 56.502 56.400 0.094 0.000 1.186 208 E CB 0.547 30.288 29.700 0.068 0.000 1.256 208 E HN 0.843 nan 8.360 nan 0.000 0.474 209 G N 3.789 112.675 108.800 0.143 0.000 2.574 209 G HA2 -0.275 3.761 3.960 0.127 0.000 0.220 209 G HA3 -0.275 3.761 3.960 0.127 0.000 0.220 209 G C -0.729 174.302 174.900 0.218 0.000 1.173 209 G CA 0.730 45.941 45.100 0.185 0.000 0.772 209 G HN 0.478 nan 8.290 nan 0.000 0.585 210 P HA -0.052 nan 4.420 nan 0.000 0.216 210 P C 2.171 179.590 177.300 0.199 0.000 1.150 210 P CA 2.009 65.193 63.100 0.139 0.000 0.837 210 P CB -0.180 31.561 31.700 0.069 0.000 0.786 211 A N -0.685 122.237 122.820 0.170 0.000 1.877 211 A HA -0.154 4.242 4.320 0.127 0.000 0.216 211 A C 2.345 180.086 177.584 0.262 0.000 1.186 211 A CA 1.847 53.987 52.037 0.172 0.000 0.620 211 A CB -1.674 17.392 19.000 0.110 0.000 0.822 211 A HN 0.022 nan 8.150 nan 0.000 0.443 212 V N -1.232 118.851 119.914 0.282 0.000 2.295 212 V HA -0.251 3.945 4.120 0.127 0.000 0.246 212 V C 2.254 178.596 176.094 0.413 0.000 1.049 212 V CA 2.139 64.671 62.300 0.385 0.000 1.024 212 V CB -1.007 31.025 31.823 0.348 0.000 0.648 212 V HN 0.609 nan 8.190 nan 0.000 0.447 213 F N 0.937 121.013 119.950 0.210 0.000 2.063 213 F HA -0.290 4.313 4.527 0.127 0.000 0.298 213 F C 2.759 178.630 175.800 0.118 0.000 1.109 213 F CA 2.498 60.584 58.000 0.143 0.000 1.212 213 F CB -0.257 38.804 39.000 0.103 0.000 0.973 213 F HN -0.077 nan 8.300 nan 0.000 0.480 214 R N -0.478 120.287 120.500 0.441 0.000 2.080 214 R HA -0.274 4.142 4.340 0.127 0.000 0.236 214 R C 2.270 178.710 176.300 0.233 0.000 1.137 214 R CA 2.333 58.612 56.100 0.298 0.000 0.943 214 R CB -1.329 29.094 30.300 0.204 0.000 0.846 214 R HN 0.576 nan 8.270 nan 0.000 0.431 215 W N 1.009 122.359 121.300 0.082 0.000 2.335 215 W HA -0.215 4.518 4.660 0.122 0.000 0.311 215 W C 2.080 178.599 176.519 -0.000 0.000 1.213 215 W CA 2.405 59.791 57.345 0.068 0.000 1.274 215 W CB -0.584 28.925 29.460 0.081 0.000 1.148 215 W HN 0.233 nan 8.180 nan 0.000 0.498 216 A N 0.681 123.354 122.820 -0.244 0.000 1.873 216 A HA -0.008 4.388 4.320 0.127 0.000 0.215 216 A C 2.128 179.340 177.584 -0.619 0.000 1.186 216 A CA 2.627 54.212 52.037 -0.753 0.000 0.616 216 A CB -1.596 16.965 19.000 -0.732 0.000 0.823 216 A HN 0.474 nan 8.150 nan 0.000 0.442 217 A N -2.010 120.564 122.820 -0.409 0.000 2.015 217 A HA 0.019 4.415 4.320 0.127 0.000 0.219 217 A C 1.958 179.443 177.584 -0.166 0.000 1.163 217 A CA 1.499 53.349 52.037 -0.313 0.000 0.646 217 A CB -0.554 18.274 19.000 -0.287 0.000 0.806 217 A HN 0.601 nan 8.150 nan 0.000 0.448 218 F N -0.630 119.167 119.950 -0.255 0.000 2.473 218 F HA 0.148 4.750 4.527 0.125 0.000 0.294 218 F C 1.885 177.532 175.800 -0.255 0.000 1.103 218 F CA 1.144 59.033 58.000 -0.185 0.000 1.442 218 F CB 0.401 39.350 39.000 -0.086 0.000 1.097 218 F HN -0.017 nan 8.300 nan 0.000 0.547 219 K N -1.071 119.124 120.400 -0.341 0.000 2.399 219 K HA 0.187 4.583 4.320 0.127 0.000 0.196 219 K C 1.628 177.897 176.600 -0.552 0.000 1.103 219 K CA 0.256 56.268 56.287 -0.458 0.000 0.986 219 K CB 0.133 32.306 32.500 -0.545 0.000 0.952 219 K HN 0.210 nan 8.250 nan 0.000 0.541 220 M N 0.399 119.644 119.600 -0.592 0.000 2.562 220 M HA 0.039 4.595 4.480 0.127 0.000 0.257 220 M C 1.908 178.011 176.300 -0.327 0.000 1.099 220 M CA 0.764 55.759 55.300 -0.508 0.000 1.099 220 M CB -1.092 31.176 32.600 -0.552 0.000 1.427 220 M HN 0.115 nan 8.290 nan 0.000 0.489 221 G N 0.529 109.138 108.800 -0.318 0.000 2.402 221 G HA2 -0.193 3.843 3.960 0.127 0.000 0.216 221 G HA3 -0.193 3.843 3.960 0.127 0.000 0.216 221 G C 1.197 175.959 174.900 -0.229 0.000 1.162 221 G CA 0.668 45.613 45.100 -0.259 0.000 0.777 221 G HN 0.340 nan 8.290 nan 0.000 0.539 222 D N 0.163 120.411 120.400 -0.253 0.000 2.183 222 D HA -0.046 4.670 4.640 0.127 0.000 0.203 222 D C 2.784 178.984 176.300 -0.166 0.000 0.969 222 D CA 0.391 54.273 54.000 -0.196 0.000 0.842 222 D CB -0.223 40.459 40.800 -0.195 0.000 0.957 222 D HN 0.192 nan 8.370 nan 0.000 0.484 223 V N 1.158 120.933 119.914 -0.231 0.000 2.255 223 V HA -0.191 4.005 4.120 0.127 0.000 0.247 223 V C 2.601 178.649 176.094 -0.078 0.000 1.051 223 V CA 2.140 64.331 62.300 -0.183 0.000 1.018 223 V CB -1.113 30.499 31.823 -0.351 0.000 0.641 223 V HN 0.235 nan 8.190 nan 0.000 0.445 224 G N -0.594 108.152 108.800 -0.089 0.000 2.446 224 G HA2 -0.283 3.753 3.960 0.127 0.000 0.217 224 G HA3 -0.283 3.753 3.960 0.127 0.000 0.217 224 G C 1.758 176.627 174.900 -0.052 0.000 1.168 224 G CA 0.916 45.990 45.100 -0.043 0.000 0.771 224 G HN 0.403 nan 8.290 nan 0.000 0.551 225 R N -0.192 120.257 120.500 -0.085 0.000 2.091 225 R HA -0.002 4.414 4.340 0.127 0.000 0.238 225 R C 2.861 179.136 176.300 -0.041 0.000 1.136 225 R CA 1.137 57.193 56.100 -0.072 0.000 0.959 225 R CB -0.220 30.026 30.300 -0.091 0.000 0.856 225 R HN 0.282 nan 8.270 nan 0.000 0.437 226 R N -0.263 120.218 120.500 -0.031 0.000 2.075 226 R HA -0.068 4.348 4.340 0.127 0.000 0.232 226 R C 2.267 178.574 176.300 0.012 0.000 1.126 226 R CA 1.301 57.399 56.100 -0.003 0.000 0.963 226 R CB -0.263 30.047 30.300 0.017 0.000 0.858 226 R HN 0.196 nan 8.270 nan 0.000 0.435 227 A N 0.884 123.715 122.820 0.018 0.000 1.933 227 A HA -0.153 4.243 4.320 0.127 0.000 0.218 227 A C 2.148 179.744 177.584 0.021 0.000 1.175 227 A CA 1.277 53.332 52.037 0.030 0.000 0.628 227 A CB -0.331 18.696 19.000 0.045 0.000 0.814 227 A HN 0.185 nan 8.150 nan 0.000 0.444 228 M N -0.614 118.990 119.600 0.007 0.000 2.156 228 M HA -0.091 4.465 4.480 0.127 0.000 0.264 228 M C 2.310 178.609 176.300 -0.002 0.000 1.067 228 M CA 1.750 57.050 55.300 -0.000 0.000 1.131 228 M CB -0.931 31.658 32.600 -0.019 0.000 1.368 228 M HN 0.634 nan 8.290 nan 0.000 0.416 229 D N 0.310 120.707 120.400 -0.006 0.000 2.117 229 D HA -0.002 4.714 4.640 0.127 0.000 0.197 229 D C 2.047 178.350 176.300 0.006 0.000 0.987 229 D CA 1.701 55.699 54.000 -0.004 0.000 0.829 229 D CB -0.570 40.226 40.800 -0.007 0.000 0.961 229 D HN 0.488 nan 8.370 nan 0.000 0.460 230 A N 0.535 123.362 122.820 0.012 0.000 1.877 230 A HA 0.298 4.694 4.320 0.127 0.000 0.216 230 A C 2.730 180.325 177.584 0.018 0.000 1.186 230 A CA 2.566 54.613 52.037 0.018 0.000 0.620 230 A CB -0.757 18.257 19.000 0.024 0.000 0.822 230 A HN 1.063 nan 8.150 nan 0.000 0.443 231 A N -1.578 121.253 122.820 0.019 0.000 2.216 231 A HA 0.357 4.752 4.320 0.127 0.000 0.214 231 A C 1.857 179.452 177.584 0.017 0.000 1.160 231 A CA 1.343 53.393 52.037 0.021 0.000 0.725 231 A CB -1.210 17.805 19.000 0.025 0.000 0.784 231 A HN 2.021 nan 8.150 nan 0.000 0.472 232 G N -0.946 107.861 108.800 0.011 0.000 2.221 232 G HA2 -0.087 3.949 3.960 0.127 0.000 0.265 232 G HA3 -0.087 3.949 3.960 0.127 0.000 0.265 232 G C 0.229 175.130 174.900 0.003 0.000 1.041 232 G CA 0.717 45.821 45.100 0.007 0.000 0.807 232 G HN 1.809 nan 8.290 nan 0.000 0.502 233 V N -3.648 116.266 119.914 0.000 0.000 2.815 233 V HA 0.906 5.102 4.120 0.127 0.000 0.314 233 V C 0.379 176.465 176.094 -0.013 0.000 1.064 233 V CA -1.840 60.457 62.300 -0.004 0.000 0.952 233 V CB 1.605 33.428 31.823 0.000 0.000 1.020 233 V HN 0.385 nan 8.190 nan 0.000 0.439 234 R N 2.727 123.216 120.500 -0.018 0.000 2.500 234 R HA 0.433 4.849 4.340 0.127 0.000 0.277 234 R C -1.933 174.346 176.300 -0.036 0.000 1.026 234 R CA -1.630 54.453 56.100 -0.028 0.000 1.058 234 R CB 0.831 31.115 30.300 -0.027 0.000 1.078 234 R HN 0.480 nan 8.270 nan 0.000 0.509 235 P HA -0.208 nan 4.420 nan 0.000 0.216 235 P C 0.211 177.475 177.300 -0.060 0.000 1.150 235 P CA 1.477 64.536 63.100 -0.069 0.000 0.843 235 P CB 0.032 31.679 31.700 -0.088 0.000 0.787 236 D N -1.325 119.046 120.400 -0.048 0.000 2.371 236 D HA -0.154 4.562 4.640 0.127 0.000 0.221 236 D C 1.559 177.841 176.300 -0.030 0.000 0.986 236 D CA 0.697 54.673 54.000 -0.040 0.000 0.899 236 D CB -0.659 40.120 40.800 -0.035 0.000 0.902 236 D HN 0.247 nan 8.370 nan 0.000 0.530 237 Q N -0.269 119.515 119.800 -0.027 0.000 2.384 237 Q HA 0.137 4.553 4.340 0.127 0.000 0.207 237 Q C 0.137 176.131 176.000 -0.010 0.000 0.904 237 Q CA -0.260 55.533 55.803 -0.018 0.000 0.933 237 Q CB 0.854 29.582 28.738 -0.016 0.000 1.077 237 Q HN 0.365 nan 8.270 nan 0.000 0.522 238 I N 2.612 123.175 120.570 -0.012 0.000 2.533 238 I HA -0.074 4.172 4.170 0.127 0.000 0.284 238 I C 0.592 176.717 176.117 0.013 0.000 1.109 238 I CA 0.652 61.956 61.300 0.006 0.000 1.412 238 I CB 0.541 38.540 38.000 -0.001 0.000 1.396 238 I HN 0.165 nan 8.210 nan 0.000 0.543 239 D N 5.208 125.623 120.400 0.026 0.000 2.366 239 D HA 0.089 4.805 4.640 0.127 0.000 0.205 239 D C 0.178 176.507 176.300 0.048 0.000 1.022 239 D CA 0.693 54.709 54.000 0.027 0.000 0.868 239 D CB 1.161 41.973 40.800 0.019 0.000 0.953 239 D HN 0.216 nan 8.370 nan 0.000 0.514 240 V N 1.325 121.283 119.914 0.074 0.000 2.655 240 V HA 0.263 4.458 4.120 0.127 0.000 0.301 240 V C -1.257 174.945 176.094 0.181 0.000 1.082 240 V CA -1.004 61.355 62.300 0.098 0.000 0.899 240 V CB 2.691 34.551 31.823 0.063 0.000 1.014 240 V HN -0.009 nan 8.190 nan 0.000 0.429 241 F N 5.302 125.251 119.950 -0.001 0.000 2.411 241 F HA 0.699 5.302 4.527 0.128 0.000 0.352 241 F C -0.291 175.512 175.800 0.005 0.000 1.123 241 F CA -0.608 57.393 58.000 0.001 0.000 1.044 241 F CB 1.440 40.434 39.000 -0.009 0.000 1.135 241 F HN 0.291 nan 8.300 nan 0.000 0.461 242 V N 7.893 127.617 119.914 -0.317 0.000 2.260 242 V HA 0.273 4.469 4.120 0.127 0.000 0.263 242 V C -2.261 173.545 176.094 -0.480 0.000 1.036 242 V CA -1.473 60.609 62.300 -0.364 0.000 0.874 242 V CB 0.275 32.016 31.823 -0.138 0.000 1.116 242 V HN 0.567 nan 8.190 nan 0.000 0.454 243 P HA 0.180 nan 4.420 nan 0.000 0.276 243 P C -0.271 176.907 177.300 -0.204 0.000 1.244 243 P CA -0.331 62.513 63.100 -0.427 0.000 0.801 243 P CB 0.731 32.141 31.700 -0.484 0.000 1.006 244 H N 1.929 120.881 119.070 -0.197 0.000 3.094 244 H HA -0.046 4.590 4.556 0.134 0.000 0.320 244 H C 0.263 175.443 175.328 -0.246 0.000 1.000 244 H CA 0.725 56.598 56.048 -0.290 0.000 1.413 244 H CB 0.120 29.568 29.762 -0.523 0.000 1.405 244 H HN 0.137 nan 8.280 nan 0.000 0.586 245 Q N 4.863 124.236 119.800 -0.713 0.000 3.004 245 Q HA 0.165 4.581 4.340 0.127 0.000 0.256 245 Q C 0.631 176.211 176.000 -0.699 0.000 1.387 245 Q CA 0.518 56.003 55.803 -0.530 0.000 0.962 245 Q CB 0.346 28.911 28.738 -0.289 0.000 1.676 245 Q HN 0.786 nan 8.270 nan 0.000 0.568 246 A N 1.801 124.237 122.820 -0.640 0.000 1.956 246 A HA 0.062 4.458 4.320 0.127 0.000 0.212 246 A C 0.794 178.326 177.584 -0.086 0.000 1.188 246 A CA 0.459 52.312 52.037 -0.306 0.000 0.675 246 A CB 0.549 19.553 19.000 0.007 0.000 0.845 246 A HN 0.551 nan 8.150 nan 0.000 0.455 247 N N -1.210 117.462 118.700 -0.047 0.000 2.864 247 N HA -0.011 4.804 4.740 0.127 0.000 0.247 247 N C 0.327 175.824 175.510 -0.022 0.000 1.071 247 N CA 0.673 53.727 53.050 0.006 0.000 1.056 247 N CB 1.192 39.738 38.487 0.099 0.000 1.661 247 N HN 0.081 nan 8.380 nan 0.000 0.570 248 S N 2.876 118.548 115.700 -0.047 0.000 2.447 248 S HA -0.030 4.516 4.470 0.127 0.000 0.233 248 S C 1.486 176.061 174.600 -0.042 0.000 1.006 248 S CA 0.547 58.709 58.200 -0.063 0.000 0.957 248 S CB 0.041 63.177 63.200 -0.106 0.000 0.773 248 S HN 0.550 nan 8.310 nan 0.000 0.507 249 R N 1.269 121.769 120.500 -0.000 0.000 2.075 249 R HA 0.233 4.649 4.340 0.127 0.000 0.232 249 R C 2.240 178.526 176.300 -0.023 0.000 1.126 249 R CA 1.195 57.333 56.100 0.063 0.000 0.963 249 R CB -1.176 29.282 30.300 0.262 0.000 0.858 249 R HN 0.516 nan 8.270 nan 0.000 0.435 250 I N 1.487 121.948 120.570 -0.182 0.000 2.202 250 I HA -0.270 3.976 4.170 0.127 0.000 0.242 250 I C 1.703 177.719 176.117 -0.169 0.000 1.091 250 I CA 1.190 62.247 61.300 -0.404 0.000 1.368 250 I CB -0.379 37.357 38.000 -0.440 0.000 1.058 250 I HN 0.105 nan 8.210 nan 0.000 0.410 251 N N 1.081 119.751 118.700 -0.050 0.000 2.166 251 N HA -0.217 4.599 4.740 0.127 0.000 0.186 251 N C 1.696 177.262 175.510 0.094 0.000 1.019 251 N CA 1.662 54.744 53.050 0.053 0.000 0.856 251 N CB -0.387 38.111 38.487 0.018 0.000 0.993 251 N HN 0.588 nan 8.380 nan 0.000 0.426 252 E N 0.757 120.972 120.200 0.026 0.000 2.152 252 E HA -0.092 4.334 4.350 0.127 0.000 0.192 252 E C 1.957 178.552 176.600 -0.008 0.000 0.983 252 E CA 0.581 56.994 56.400 0.022 0.000 0.818 252 E CB -0.510 29.190 29.700 -0.002 0.000 0.758 252 E HN 0.257 nan 8.360 nan 0.000 0.467 253 L N 0.789 121.991 121.223 -0.034 0.000 2.046 253 L HA -0.153 4.263 4.340 0.127 0.000 0.208 253 L C 2.640 179.458 176.870 -0.087 0.000 1.077 253 L CA 0.998 55.803 54.840 -0.059 0.000 0.747 253 L CB -0.287 41.727 42.059 -0.075 0.000 0.896 253 L HN 0.196 nan 8.230 nan 0.000 0.432 254 L N -1.416 119.761 121.223 -0.077 0.000 2.141 254 L HA -0.181 4.235 4.340 0.127 0.000 0.209 254 L C 2.471 179.223 176.870 -0.197 0.000 1.094 254 L CA 0.591 55.369 54.840 -0.103 0.000 0.763 254 L CB -0.540 41.531 42.059 0.021 0.000 0.908 254 L HN 0.069 nan 8.230 nan 0.000 0.437 255 V N -0.081 119.760 119.914 -0.123 0.000 2.233 255 V HA -0.296 3.900 4.120 0.127 0.000 0.247 255 V C 2.614 178.598 176.094 -0.184 0.000 1.050 255 V CA 1.691 63.868 62.300 -0.206 0.000 1.010 255 V CB -0.540 31.261 31.823 -0.036 0.000 0.637 255 V HN 0.401 nan 8.190 nan 0.000 0.444 256 K N 0.348 120.679 120.400 -0.115 0.000 2.063 256 K HA -0.187 4.209 4.320 0.127 0.000 0.208 256 K C 2.011 178.536 176.600 -0.125 0.000 1.048 256 K CA 1.484 57.711 56.287 -0.100 0.000 0.928 256 K CB -1.111 31.347 32.500 -0.069 0.000 0.713 256 K HN 0.472 nan 8.250 nan 0.000 0.442 257 N N 1.290 119.902 118.700 -0.146 0.000 2.084 257 N HA -0.111 4.704 4.740 0.127 0.000 0.190 257 N C 1.773 177.172 175.510 -0.186 0.000 1.030 257 N CA 1.008 53.960 53.050 -0.163 0.000 0.849 257 N CB -0.052 38.326 38.487 -0.182 0.000 1.012 257 N HN 0.146 nan 8.380 nan 0.000 0.423 258 L N 0.493 121.574 121.223 -0.237 0.000 2.376 258 L HA 0.044 4.460 4.340 0.127 0.000 0.219 258 L C 0.510 177.260 176.870 -0.200 0.000 1.133 258 L CA 0.330 55.020 54.840 -0.251 0.000 0.816 258 L CB -0.285 41.546 42.059 -0.381 0.000 0.933 258 L HN 0.217 nan 8.230 nan 0.000 0.449 259 Q N 0.563 120.256 119.800 -0.178 0.000 2.463 259 Q HA -0.182 4.233 4.340 0.127 0.000 0.299 259 Q C -0.390 175.534 176.000 -0.127 0.000 1.353 259 Q CA 0.063 55.787 55.803 -0.132 0.000 0.828 259 Q CB -1.577 27.099 28.738 -0.105 0.000 1.157 259 Q HN 0.452 nan 8.270 nan 0.000 0.436 260 L N 0.483 121.611 121.223 -0.158 0.000 2.476 260 L HA 0.175 4.590 4.340 0.127 0.000 0.264 260 L C 1.285 178.106 176.870 -0.082 0.000 1.224 260 L CA -0.132 54.632 54.840 -0.128 0.000 0.821 260 L CB 0.080 42.044 42.059 -0.158 0.000 1.101 260 L HN 0.307 nan 8.230 nan 0.000 0.488 261 R N 1.021 121.486 120.500 -0.058 0.000 2.694 261 R HA 0.148 4.563 4.340 0.127 0.000 0.268 261 R C -2.056 174.225 176.300 -0.032 0.000 1.061 261 R CA -1.280 54.796 56.100 -0.041 0.000 1.133 261 R CB -0.510 29.771 30.300 -0.030 0.000 1.020 261 R HN 0.291 nan 8.270 nan 0.000 0.475 262 P HA -0.144 nan 4.420 nan 0.000 0.279 262 P C -0.641 176.653 177.300 -0.011 0.000 1.334 262 P CA 1.788 64.876 63.100 -0.020 0.000 0.744 262 P CB -0.467 31.223 31.700 -0.017 0.000 1.173 263 A N -3.158 119.665 122.820 0.005 0.000 2.435 263 A HA -0.126 4.270 4.320 0.127 0.000 0.686 263 A C -0.058 177.550 177.584 0.040 0.000 0.138 263 A CA -0.448 51.601 52.037 0.020 0.000 0.024 263 A CB -1.401 17.605 19.000 0.010 0.000 3.974 263 A HN -0.029 nan 8.150 nan 0.000 0.548 264 V N 3.510 123.454 119.914 0.050 0.000 2.488 264 V HA 0.421 4.617 4.120 0.127 0.000 0.277 264 V C 0.603 176.748 176.094 0.085 0.000 1.046 264 V CA 0.045 62.376 62.300 0.052 0.000 0.986 264 V CB 1.292 33.137 31.823 0.037 0.000 0.989 264 V HN 1.107 nan 8.190 nan 0.000 0.475 265 V N 4.788 124.748 119.914 0.077 0.000 2.384 265 V HA 0.598 4.794 4.120 0.127 0.000 0.287 265 V C 0.582 176.685 176.094 0.014 0.000 1.020 265 V CA -0.842 61.516 62.300 0.097 0.000 0.850 265 V CB 1.512 33.418 31.823 0.139 0.000 0.987 265 V HN 0.978 nan 8.190 nan 0.000 0.436 266 A N 3.571 126.361 122.820 -0.051 0.000 2.520 266 A HA 0.308 4.704 4.320 0.127 0.000 0.245 266 A C 0.645 178.180 177.584 -0.080 0.000 1.072 266 A CA 0.328 52.316 52.037 -0.082 0.000 0.761 266 A CB -0.336 18.579 19.000 -0.141 0.000 1.004 266 A HN 0.942 nan 8.150 nan 0.000 0.499 267 N N 0.889 119.556 118.700 -0.055 0.000 2.387 267 N HA 0.042 4.858 4.740 0.127 0.000 0.259 267 N C 0.554 176.034 175.510 -0.050 0.000 1.369 267 N CA 0.123 53.142 53.050 -0.052 0.000 0.867 267 N CB 0.386 38.857 38.487 -0.027 0.000 1.341 267 N HN 0.639 nan 8.380 nan 0.000 0.495 268 D N 0.441 120.809 120.400 -0.053 0.000 2.239 268 D HA -0.168 4.548 4.640 0.127 0.000 0.202 268 D C 1.672 177.946 176.300 -0.044 0.000 0.993 268 D CA 0.804 54.782 54.000 -0.036 0.000 0.874 268 D CB -0.037 40.735 40.800 -0.047 0.000 0.922 268 D HN 0.542 nan 8.370 nan 0.000 0.464 269 I N 0.277 120.804 120.570 -0.073 0.000 2.399 269 I HA -0.310 3.936 4.170 0.127 0.000 0.254 269 I C 2.129 178.201 176.117 -0.075 0.000 1.146 269 I CA 1.347 62.603 61.300 -0.073 0.000 1.412 269 I CB -0.100 37.843 38.000 -0.096 0.000 1.076 269 I HN 0.124 nan 8.210 nan 0.000 0.432 270 E N 0.078 120.206 120.200 -0.119 0.000 2.086 270 E HA -0.282 4.144 4.350 0.127 0.000 0.200 270 E C 1.143 177.461 176.600 -0.469 0.000 1.012 270 E CA 1.742 57.978 56.400 -0.275 0.000 0.812 270 E CB 0.037 29.541 29.700 -0.327 0.000 0.743 270 E HN 0.604 nan 8.360 nan 0.000 0.453 271 H N -2.101 116.979 119.070 0.015 0.000 2.662 271 H HA 0.245 4.876 4.556 0.126 0.000 0.268 271 H C 0.411 175.740 175.328 0.001 0.000 1.152 271 H CA 0.377 56.426 56.048 0.002 0.000 1.072 271 H CB 1.232 30.987 29.762 -0.013 0.000 1.660 271 H HN 0.111 nan 8.280 nan 0.000 0.584 272 T N -1.191 113.406 114.554 0.071 0.000 2.964 272 T HA 0.315 4.741 4.350 0.127 0.000 0.249 272 T C 1.171 175.912 174.700 0.068 0.000 1.000 272 T CA 0.509 62.644 62.100 0.060 0.000 0.992 272 T CB 1.267 70.153 68.868 0.029 0.000 1.087 272 T HN 0.615 nan 8.240 nan 0.000 0.489 273 G N 2.508 111.332 108.800 0.041 0.000 2.645 273 G HA2 -0.223 3.813 3.960 0.127 0.000 0.239 273 G HA3 -0.223 3.813 3.960 0.127 0.000 0.239 273 G C -0.478 174.432 174.900 0.018 0.000 1.331 273 G CA -0.344 44.785 45.100 0.048 0.000 0.890 273 G HN 0.509 nan 8.290 nan 0.000 0.572 274 N N 0.955 119.667 118.700 0.019 0.000 2.420 274 N HA 0.433 5.249 4.740 0.127 0.000 0.249 274 N C 1.130 176.756 175.510 0.194 0.000 1.033 274 N CA 0.569 53.632 53.050 0.021 0.000 0.944 274 N CB 0.663 39.100 38.487 -0.084 0.000 1.113 274 N HN 1.049 nan 8.380 nan 0.000 0.502 275 T N 0.117 114.775 114.554 0.174 0.000 3.258 275 T HA 0.238 4.664 4.350 0.127 0.000 0.263 275 T C 0.884 175.717 174.700 0.222 0.000 0.983 275 T CA -0.324 61.894 62.100 0.197 0.000 0.907 275 T CB -0.319 68.622 68.868 0.121 0.000 1.096 275 T HN 0.366 nan 8.240 nan 0.000 0.556 276 S N 1.905 117.820 115.700 0.358 0.000 4.108 276 S HA -0.373 4.173 4.470 0.127 0.000 0.550 276 S C 2.107 176.766 174.600 0.097 0.000 1.916 276 S CA 1.533 59.876 58.200 0.238 0.000 4.207 276 S CB -1.689 61.594 63.200 0.139 0.000 0.522 276 S HN 1.181 nan 8.310 nan 0.000 0.534 277 A N 0.755 123.608 122.820 0.055 0.000 1.986 277 A HA 0.086 4.482 4.320 0.127 0.000 0.220 277 A C 2.240 179.870 177.584 0.077 0.000 1.171 277 A CA 2.730 54.812 52.037 0.076 0.000 0.640 277 A CB -1.050 18.002 19.000 0.087 0.000 0.811 277 A HN 1.408 nan 8.150 nan 0.000 0.451 278 A N -0.308 122.544 122.820 0.054 0.000 2.178 278 A HA 0.188 4.584 4.320 0.127 0.000 0.211 278 A C 2.273 179.818 177.584 -0.065 0.000 1.157 278 A CA 1.348 53.383 52.037 -0.004 0.000 0.780 278 A CB -0.652 18.370 19.000 0.037 0.000 0.828 278 A HN 0.927 nan 8.150 nan 0.000 0.476 279 S N 0.585 116.288 115.700 0.006 0.000 2.370 279 S HA -0.179 4.367 4.470 0.127 0.000 0.226 279 S C 1.857 176.377 174.600 -0.134 0.000 1.033 279 S CA 1.543 59.731 58.200 -0.020 0.000 1.011 279 S CB -0.659 62.574 63.200 0.055 0.000 0.852 279 S HN 0.472 nan 8.310 nan 0.000 0.457 280 I N 2.928 123.371 120.570 -0.211 0.000 2.133 280 I HA -0.063 4.183 4.170 0.127 0.000 0.238 280 I C -0.388 175.465 176.117 -0.439 0.000 1.074 280 I CA 1.179 62.291 61.300 -0.314 0.000 1.342 280 I CB -1.198 36.640 38.000 -0.270 0.000 1.053 280 I HN 0.310 nan 8.210 nan 0.000 0.404 281 P HA -0.176 nan 4.420 nan 0.000 0.216 281 P C 2.016 179.182 177.300 -0.225 0.000 1.150 281 P CA 1.650 64.441 63.100 -0.514 0.000 0.837 281 P CB -0.046 31.298 31.700 -0.594 0.000 0.786 282 L N -0.504 120.611 121.223 -0.181 0.000 2.017 282 L HA -0.157 4.259 4.340 0.127 0.000 0.208 282 L C 2.783 179.604 176.870 -0.083 0.000 1.073 282 L CA 1.759 56.544 54.840 -0.091 0.000 0.745 282 L CB -1.115 40.910 42.059 -0.058 0.000 0.894 282 L HN -0.043 nan 8.230 nan 0.000 0.432 283 A N -0.635 122.120 122.820 -0.108 0.000 1.930 283 A HA -0.198 4.197 4.320 0.127 0.000 0.217 283 A C 2.305 179.841 177.584 -0.079 0.000 1.175 283 A CA 1.371 53.352 52.037 -0.093 0.000 0.627 283 A CB -0.384 18.543 19.000 -0.121 0.000 0.815 283 A HN 0.315 nan 8.150 nan 0.000 0.443 284 M N -0.548 118.997 119.600 -0.093 0.000 2.080 284 M HA -0.199 4.357 4.480 0.127 0.000 0.260 284 M C 2.598 178.878 176.300 -0.032 0.000 1.068 284 M CA 1.649 56.916 55.300 -0.055 0.000 1.109 284 M CB -0.582 31.987 32.600 -0.053 0.000 1.342 284 M HN 0.498 nan 8.290 nan 0.000 0.405 285 A N -0.230 122.568 122.820 -0.036 0.000 1.933 285 A HA -0.197 4.199 4.320 0.127 0.000 0.218 285 A C 2.096 179.672 177.584 -0.013 0.000 1.175 285 A CA 1.719 53.746 52.037 -0.017 0.000 0.628 285 A CB -0.739 18.252 19.000 -0.015 0.000 0.814 285 A HN 0.501 nan 8.150 nan 0.000 0.444 286 E N 0.169 120.357 120.200 -0.020 0.000 2.077 286 E HA -0.155 4.271 4.350 0.127 0.000 0.193 286 E C 1.987 178.583 176.600 -0.006 0.000 0.989 286 E CA 1.195 57.588 56.400 -0.012 0.000 0.800 286 E CB -0.232 29.460 29.700 -0.013 0.000 0.746 286 E HN 0.662 nan 8.360 nan 0.000 0.452 287 L N 0.338 121.555 121.223 -0.011 0.000 2.093 287 L HA -0.169 4.246 4.340 0.127 0.000 0.208 287 L C 2.670 179.541 176.870 0.002 0.000 1.085 287 L CA 0.702 55.540 54.840 -0.003 0.000 0.755 287 L CB -0.317 41.739 42.059 -0.006 0.000 0.904 287 L HN 0.134 nan 8.230 nan 0.000 0.435 288 L N -0.660 120.564 121.223 0.002 0.000 2.109 288 L HA -0.136 4.280 4.340 0.127 0.000 0.207 288 L C 2.796 179.670 176.870 0.006 0.000 1.086 288 L CA 1.648 56.492 54.840 0.007 0.000 0.760 288 L CB -0.846 41.218 42.059 0.010 0.000 0.910 288 L HN 0.409 nan 8.230 nan 0.000 0.437 289 T N -4.308 110.249 114.554 0.004 0.000 2.962 289 T HA -0.128 4.298 4.350 0.127 0.000 0.270 289 T C 1.656 176.358 174.700 0.003 0.000 1.088 289 T CA 1.355 63.457 62.100 0.004 0.000 1.127 289 T CB -0.592 68.277 68.868 0.002 0.000 0.883 289 T HN 0.438 nan 8.240 nan 0.000 0.493 290 T N -2.739 111.817 114.554 0.004 0.000 3.060 290 T HA 0.488 4.914 4.350 0.127 0.000 0.249 290 T C 1.978 176.682 174.700 0.006 0.000 1.079 290 T CA 0.573 62.676 62.100 0.005 0.000 1.013 290 T CB -0.309 68.563 68.868 0.008 0.000 0.975 290 T HN 0.832 nan 8.240 nan 0.000 0.518 291 G N 1.043 109.847 108.800 0.006 0.000 2.234 291 G HA2 -0.293 3.743 3.960 0.127 0.000 0.260 291 G HA3 -0.293 3.743 3.960 0.127 0.000 0.260 291 G C 1.335 176.240 174.900 0.008 0.000 0.987 291 G CA 0.383 45.487 45.100 0.007 0.000 0.625 291 G HN 1.102 nan 8.290 nan 0.000 0.532 292 A N 0.024 122.850 122.820 0.009 0.000 1.948 292 A HA 0.460 4.856 4.320 0.127 0.000 0.220 292 A C 1.755 179.347 177.584 0.012 0.000 1.177 292 A CA 2.379 54.422 52.037 0.010 0.000 0.636 292 A CB -0.378 18.629 19.000 0.011 0.000 0.815 292 A HN 2.210 nan 8.150 nan 0.000 0.449 293 A N -0.624 122.203 122.820 0.012 0.000 2.337 293 A HA 0.652 5.048 4.320 0.127 0.000 0.331 293 A C -0.309 177.283 177.584 0.013 0.000 1.137 293 A CA -0.787 51.259 52.037 0.014 0.000 0.807 293 A CB 0.907 19.916 19.000 0.015 0.000 1.250 293 A HN 0.189 nan 8.150 nan 0.000 0.468 294 K N 0.906 121.314 120.400 0.014 0.000 2.267 294 K HA 0.527 4.923 4.320 0.127 0.000 0.246 294 K C -3.025 173.585 176.600 0.017 0.000 0.954 294 K CA -2.210 54.085 56.287 0.014 0.000 0.824 294 K CB 1.277 33.784 32.500 0.011 0.000 1.167 294 K HN 0.309 nan 8.250 nan 0.000 0.431 295 P HA 0.059 nan 4.420 nan 0.000 0.267 295 P C 0.658 177.971 177.300 0.022 0.000 1.205 295 P CA 0.766 63.880 63.100 0.023 0.000 0.765 295 P CB 0.422 32.136 31.700 0.024 0.000 0.828 296 G N 1.951 110.767 108.800 0.026 0.000 2.213 296 G HA2 -0.176 3.860 3.960 0.127 0.000 0.226 296 G HA3 -0.176 3.860 3.960 0.127 0.000 0.226 296 G C -0.041 174.869 174.900 0.016 0.000 0.992 296 G CA -0.417 44.696 45.100 0.021 0.000 0.632 296 G HN 0.489 nan 8.290 nan 0.000 0.511 297 D N 0.464 120.875 120.400 0.019 0.000 2.443 297 D HA 0.338 5.054 4.640 0.127 0.000 0.239 297 D C 0.555 176.871 176.300 0.027 0.000 1.136 297 D CA -0.131 53.881 54.000 0.020 0.000 0.879 297 D CB 1.223 42.037 40.800 0.023 0.000 1.195 297 D HN 0.210 nan 8.370 nan 0.000 0.443 298 L N 2.063 123.301 121.223 0.024 0.000 2.325 298 L HA 0.361 4.777 4.340 0.127 0.000 0.284 298 L C -0.325 176.573 176.870 0.048 0.000 1.089 298 L CA -0.142 54.716 54.840 0.031 0.000 0.836 298 L CB -0.006 42.065 42.059 0.019 0.000 1.184 298 L HN 0.376 nan 8.230 nan 0.000 0.444 299 A N 5.241 128.098 122.820 0.061 0.000 2.337 299 A HA 0.686 5.082 4.320 0.127 0.000 0.329 299 A C -1.294 176.355 177.584 0.107 0.000 1.146 299 A CA -0.655 51.434 52.037 0.086 0.000 0.800 299 A CB 1.232 20.278 19.000 0.076 0.000 1.220 299 A HN 0.644 nan 8.150 nan 0.000 0.472 300 L N 3.097 124.419 121.223 0.164 0.000 2.287 300 L HA 0.633 5.049 4.340 0.127 0.000 0.287 300 L C -1.070 175.930 176.870 0.215 0.000 1.022 300 L CA -0.181 54.779 54.840 0.198 0.000 0.814 300 L CB 0.693 42.891 42.059 0.232 0.000 1.217 300 L HN 0.579 nan 8.230 nan 0.000 0.420 301 L N 6.634 127.949 121.223 0.154 0.000 2.307 301 L HA 0.576 4.992 4.340 0.127 0.000 0.284 301 L C -0.620 176.337 176.870 0.146 0.000 1.023 301 L CA -0.516 54.396 54.840 0.120 0.000 0.810 301 L CB 1.524 43.670 42.059 0.145 0.000 1.231 301 L HN 0.544 nan 8.230 nan 0.000 0.423 302 I N 2.298 122.947 120.570 0.132 0.000 2.468 302 I HA 0.419 4.664 4.170 0.127 0.000 0.284 302 I C 0.194 176.438 176.117 0.212 0.000 1.038 302 I CA -0.327 61.090 61.300 0.194 0.000 1.083 302 I CB 2.054 40.212 38.000 0.264 0.000 1.223 302 I HN 0.666 nan 8.210 nan 0.000 0.443 303 G N 5.856 114.774 108.800 0.197 0.000 2.379 303 G HA2 0.677 4.713 3.960 0.127 0.000 0.327 303 G HA3 0.677 4.713 3.960 0.127 0.000 0.327 303 G C -1.443 173.610 174.900 0.254 0.000 1.145 303 G CA -0.320 44.858 45.100 0.130 0.000 0.905 303 G HN 0.596 nan 8.290 nan 0.000 0.466 304 Y N 0.062 120.458 120.300 0.160 0.000 2.513 304 Y HA 0.839 5.466 4.550 0.129 0.000 0.340 304 Y C 0.283 176.353 175.900 0.284 0.000 1.055 304 Y CA -0.814 57.466 58.100 0.300 0.000 1.020 304 Y CB 1.552 40.130 38.460 0.198 0.000 1.301 304 Y HN 1.117 nan 8.280 nan 0.000 0.453 305 G N 0.603 109.715 108.800 0.520 0.000 2.512 305 G HA2 0.517 4.553 3.960 0.127 0.000 0.181 305 G HA3 0.517 4.553 3.960 0.127 0.000 0.181 305 G C -0.988 174.027 174.900 0.191 0.000 1.173 305 G CA -0.377 44.908 45.100 0.308 0.000 0.988 305 G HN 1.242 nan 8.290 nan 0.000 0.485 306 A N -0.772 122.113 122.820 0.108 0.000 2.536 306 A HA 0.526 4.922 4.320 0.127 0.000 0.234 306 A C 1.973 179.566 177.584 0.016 0.000 1.076 306 A CA 2.413 54.478 52.037 0.047 0.000 0.769 306 A CB -0.560 18.459 19.000 0.032 0.000 1.020 306 A HN 2.871 nan 8.150 nan 0.000 0.508 307 G N -0.783 108.003 108.800 -0.023 0.000 2.328 307 G HA2 -0.174 3.862 3.960 0.127 0.000 0.256 307 G HA3 -0.174 3.862 3.960 0.127 0.000 0.256 307 G C 0.467 175.313 174.900 -0.090 0.000 1.014 307 G CA 0.085 45.163 45.100 -0.038 0.000 0.620 307 G HN 1.902 nan 8.290 nan 0.000 0.530 308 L N -0.155 120.988 121.223 -0.133 0.000 3.000 308 L HA -0.130 4.286 4.340 0.127 0.000 0.682 308 L C 0.016 176.878 176.870 -0.014 0.000 1.047 308 L CA 1.161 55.813 54.840 -0.314 0.000 1.334 308 L CB -2.048 39.646 42.059 -0.609 0.000 1.859 308 L HN 0.696 nan 8.230 nan 0.000 0.890 309 S N 2.254 118.071 115.700 0.195 0.000 2.599 309 S HA 0.939 5.485 4.470 0.127 0.000 0.294 309 S C -0.833 174.087 174.600 0.532 0.000 1.094 309 S CA -0.701 57.678 58.200 0.298 0.000 0.931 309 S CB 2.805 66.164 63.200 0.264 0.000 1.093 309 S HN 0.474 nan 8.310 nan 0.000 0.488 310 Y N -1.449 119.068 120.300 0.363 0.000 2.519 310 Y HA 0.848 5.478 4.550 0.133 0.000 0.336 310 Y C -1.127 174.762 175.900 -0.018 0.000 1.089 310 Y CA -1.427 56.819 58.100 0.243 0.000 1.025 310 Y CB 0.767 39.396 38.460 0.282 0.000 1.318 310 Y HN 0.863 nan 8.280 nan 0.000 0.452 311 A N 2.144 125.007 122.820 0.071 0.000 2.459 311 A HA 0.991 5.387 4.320 0.127 0.000 0.296 311 A C -1.516 176.080 177.584 0.021 0.000 1.039 311 A CA -0.176 51.750 52.037 -0.184 0.000 0.698 311 A CB 1.143 19.756 19.000 -0.645 0.000 1.261 311 A HN 1.931 nan 8.150 nan 0.000 0.405 312 A N 2.094 124.937 122.820 0.039 0.000 2.539 312 A HA 0.921 5.317 4.320 0.127 0.000 0.296 312 A C -1.068 176.547 177.584 0.052 0.000 1.073 312 A CA -0.474 51.611 52.037 0.081 0.000 0.700 312 A CB 1.678 20.747 19.000 0.116 0.000 1.296 312 A HN 1.624 nan 8.150 nan 0.000 0.405 313 Q N 0.574 120.415 119.800 0.068 0.000 2.527 313 Q HA 0.534 4.950 4.340 0.127 0.000 0.280 313 Q C -1.870 174.173 176.000 0.072 0.000 0.977 313 Q CA -0.748 55.088 55.803 0.056 0.000 0.837 313 Q CB 1.095 29.853 28.738 0.033 0.000 1.454 313 Q HN 0.585 nan 8.270 nan 0.000 0.387 314 V N 1.359 121.308 119.914 0.060 0.000 2.607 314 V HA 0.668 4.864 4.120 0.127 0.000 0.289 314 V C 0.516 176.646 176.094 0.060 0.000 1.053 314 V CA -0.176 62.162 62.300 0.062 0.000 0.996 314 V CB 1.114 32.966 31.823 0.047 0.000 0.995 314 V HN 0.699 nan 8.190 nan 0.000 0.476 315 V N 2.515 122.469 119.914 0.066 0.000 3.202 315 V HA 0.697 4.892 4.120 0.127 0.000 0.306 315 V C -0.259 175.871 176.094 0.060 0.000 1.283 315 V CA -1.004 61.334 62.300 0.064 0.000 1.065 315 V CB 2.179 34.048 31.823 0.077 0.000 1.079 315 V HN 0.713 nan 8.190 nan 0.000 0.448 316 R N -0.157 120.378 120.500 0.058 0.000 1.866 316 R HA 0.587 5.003 4.340 0.127 0.000 0.115 316 R C -0.273 176.060 176.300 0.054 0.000 1.738 316 R CA -0.472 55.659 56.100 0.051 0.000 1.723 316 R CB -0.156 30.175 30.300 0.051 0.000 1.274 316 R HN 0.850 nan 8.270 nan 0.000 0.535 317 K N 0.000 120.421 120.400 0.035 0.000 2.780 317 K HA 0.000 4.396 4.320 0.127 0.000 0.191 317 K CA 0.000 56.304 56.287 0.029 0.000 0.838 317 K CB 0.000 32.515 32.500 0.025 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543