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 1vd6_1_A DATA FIRST_RESID 7 DATA SEQUENCE RPLRLGHRGA PLKAKENTLE SFRLALEAGL DGVELDVWPT RDGVFAVRHD DATA SEQUENCE PDTPLGPVFQ VDYADLKAQE PDLPRLEEVL ALKEAFPQAV FNVELKSFPG DATA SEQUENCE LGEEAARRLA ALLRGREGVW VSSFDPLALL ALRKAAPGLP LGFLMAEDHS DATA SEQUENCE ALLPCLGVEA VHPHHALVTE EAVAGWRKRG LFVVAWTVNE EGEARRLLAL DATA SEQUENCE GLDGLIGDRP EVLLPLGG 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.303 176.300 0.004 0.000 0.893 7 R CA 0.000 56.101 56.100 0.002 0.000 0.921 7 R CB 0.000 30.302 30.300 0.003 0.000 0.687 8 P HA 0.303 nan 4.420 nan 0.000 0.265 8 P C -0.388 176.923 177.300 0.018 0.000 1.193 8 P CA -0.408 62.677 63.100 -0.026 0.000 0.765 8 P CB 0.349 32.020 31.700 -0.047 0.000 0.823 9 L N 4.026 125.288 121.223 0.064 0.000 2.455 9 L HA 0.130 4.470 4.340 0.000 0.000 0.272 9 L C 0.990 177.900 176.870 0.066 0.000 1.174 9 L CA 0.230 55.125 54.840 0.092 0.000 0.869 9 L CB 0.112 42.274 42.059 0.172 0.000 1.130 9 L HN 0.293 nan 8.230 nan 0.000 0.474 10 R N 5.038 125.566 120.500 0.047 0.000 2.239 10 R HA 0.540 4.880 4.340 0.000 0.000 0.332 10 R C -1.162 175.158 176.300 0.034 0.000 0.988 10 R CA -0.386 55.733 56.100 0.030 0.000 0.859 10 R CB 0.803 31.111 30.300 0.013 0.000 1.148 10 R HN 0.483 nan 8.270 nan 0.000 0.482 11 L N 1.558 122.811 121.223 0.050 0.000 2.322 11 L HA 0.519 4.859 4.340 0.000 0.000 0.281 11 L C 0.808 177.708 176.870 0.049 0.000 1.014 11 L CA -0.994 53.875 54.840 0.049 0.000 0.815 11 L CB 2.044 44.157 42.059 0.090 0.000 1.247 11 L HN 0.628 nan 8.230 nan 0.000 0.421 12 G N 0.332 109.154 108.800 0.036 0.000 2.351 12 G HA2 0.075 4.036 3.960 0.000 0.000 0.287 12 G HA3 0.075 4.036 3.960 0.000 0.000 0.287 12 G C -0.284 174.690 174.900 0.124 0.000 1.159 12 G CA -0.202 44.935 45.100 0.060 0.000 0.929 12 G HN 0.747 nan 8.290 nan 0.000 0.435 13 H N 3.074 122.155 119.070 0.019 0.000 3.082 13 H HA 0.047 4.603 4.556 0.000 0.000 0.275 13 H C 0.733 176.070 175.328 0.015 0.000 1.032 13 H CA -0.187 55.875 56.048 0.023 0.000 1.477 13 H CB 0.044 29.819 29.762 0.021 0.000 1.520 13 H HN 0.761 nan 8.280 nan 0.000 0.521 14 R N 2.910 123.362 120.500 -0.079 0.000 3.758 14 R HA -0.272 4.068 4.340 0.000 0.000 0.299 14 R C 0.950 177.052 176.300 -0.330 0.000 1.182 14 R CA 0.492 56.508 56.100 -0.140 0.000 0.809 14 R CB -1.845 28.222 30.300 -0.388 0.000 1.249 14 R HN 1.127 nan 8.270 nan 0.000 0.497 15 G N -0.743 108.014 108.800 -0.071 0.000 2.669 15 G HA2 -0.111 3.849 3.960 0.000 0.000 0.250 15 G HA3 -0.111 3.849 3.960 0.000 0.000 0.250 15 G C -0.344 174.496 174.900 -0.099 0.000 1.247 15 G CA 0.033 45.047 45.100 -0.142 0.000 0.958 15 G HN 1.022 nan 8.290 nan 0.000 0.559 16 A N 1.310 124.043 122.820 -0.145 0.000 3.030 16 A HA 0.774 5.095 4.320 0.000 0.000 0.335 16 A C -0.746 176.774 177.584 -0.105 0.000 1.089 16 A CA 0.124 52.109 52.037 -0.086 0.000 0.807 16 A CB 1.119 20.081 19.000 -0.064 0.000 1.099 16 A HN 0.566 nan 8.150 nan 0.000 0.474 17 P HA -0.158 nan 4.420 nan 0.000 0.222 17 P C 0.777 178.037 177.300 -0.066 0.000 1.142 17 P CA 0.927 63.962 63.100 -0.109 0.000 0.788 17 P CB 0.248 31.883 31.700 -0.108 0.000 0.767 18 L N -1.249 119.947 121.223 -0.046 0.000 2.590 18 L HA 0.187 4.527 4.340 0.000 0.000 0.227 18 L C 2.097 178.949 176.870 -0.030 0.000 1.099 18 L CA 0.975 55.797 54.840 -0.029 0.000 0.872 18 L CB -0.724 41.325 42.059 -0.016 0.000 1.088 18 L HN 0.020 nan 8.230 nan 0.000 0.479 19 K N -0.088 120.289 120.400 -0.039 0.000 2.308 19 K HA 0.391 4.712 4.320 0.000 0.000 0.197 19 K C 0.586 177.162 176.600 -0.039 0.000 1.049 19 K CA 0.463 56.730 56.287 -0.033 0.000 0.991 19 K CB 0.920 33.401 32.500 -0.031 0.000 0.836 19 K HN 0.163 nan 8.250 nan 0.000 0.500 20 A N 0.992 123.776 122.820 -0.060 0.000 2.610 20 A HA 0.335 4.655 4.320 0.000 0.000 0.291 20 A C -1.532 175.999 177.584 -0.088 0.000 1.086 20 A CA -0.824 51.174 52.037 -0.065 0.000 0.677 20 A CB 0.938 19.896 19.000 -0.070 0.000 1.278 20 A HN 0.030 nan 8.150 nan 0.000 0.414 21 K N 1.278 121.631 120.400 -0.077 0.000 2.484 21 K HA 0.090 4.410 4.320 0.000 0.000 0.280 21 K C 0.572 177.088 176.600 -0.140 0.000 1.013 21 K CA 0.474 56.712 56.287 -0.082 0.000 1.029 21 K CB 0.227 32.697 32.500 -0.051 0.000 0.902 21 K HN 0.788 nan 8.250 nan 0.000 0.481 22 E N 4.323 124.438 120.200 -0.142 0.000 2.467 22 E HA -0.189 4.161 4.350 0.000 0.000 0.264 22 E C -0.448 176.023 176.600 -0.215 0.000 1.020 22 E CA -0.246 56.029 56.400 -0.209 0.000 0.945 22 E CB 0.236 29.833 29.700 -0.172 0.000 0.942 22 E HN 0.623 nan 8.360 nan 0.000 0.449 23 N N 0.703 119.181 118.700 -0.369 0.000 2.735 23 N HA -0.161 4.579 4.740 0.000 0.000 0.248 23 N C -0.947 174.491 175.510 -0.119 0.000 1.083 23 N CA 1.647 54.560 53.050 -0.227 0.000 0.703 23 N CB -1.655 36.881 38.487 0.082 0.000 1.005 23 N HN 0.836 nan 8.380 nan 0.000 0.550 24 T N -3.496 110.859 114.554 -0.332 0.000 2.924 24 T HA 0.626 4.976 4.350 0.000 0.000 0.291 24 T C 1.697 176.376 174.700 -0.035 0.000 1.045 24 T CA -0.975 61.082 62.100 -0.071 0.000 1.015 24 T CB 1.703 70.535 68.868 -0.061 0.000 1.103 24 T HN -0.007 nan 8.240 nan 0.000 0.496 25 L N 0.491 121.819 121.223 0.175 0.000 2.081 25 L HA -0.109 4.231 4.340 0.000 0.000 0.212 25 L C 2.945 179.903 176.870 0.147 0.000 1.080 25 L CA 2.024 57.020 54.840 0.261 0.000 0.754 25 L CB -0.551 41.624 42.059 0.193 0.000 0.893 25 L HN 0.923 nan 8.230 nan 0.000 0.433 26 E N -0.285 119.947 120.200 0.052 0.000 2.077 26 E HA -0.259 4.091 4.350 0.000 0.000 0.193 26 E C 2.333 178.913 176.600 -0.034 0.000 0.989 26 E CA 1.501 57.914 56.400 0.023 0.000 0.800 26 E CB -0.008 29.695 29.700 0.004 0.000 0.746 26 E HN 0.314 nan 8.360 nan 0.000 0.452 27 S N -0.797 114.813 115.700 -0.149 0.000 2.356 27 S HA -0.144 4.326 4.470 0.000 0.000 0.223 27 S C 1.641 176.104 174.600 -0.229 0.000 1.032 27 S CA 1.288 59.336 58.200 -0.254 0.000 1.005 27 S CB -0.408 62.528 63.200 -0.441 0.000 0.867 27 S HN 0.355 nan 8.310 nan 0.000 0.449 28 F N 1.824 121.764 119.950 -0.016 0.000 2.134 28 F HA 0.105 4.633 4.527 0.000 0.000 0.299 28 F C 2.563 178.310 175.800 -0.088 0.000 1.097 28 F CA 1.302 59.280 58.000 -0.037 0.000 1.264 28 F CB -0.811 38.204 39.000 0.024 0.000 1.001 28 F HN 0.201 nan 8.300 nan 0.000 0.479 29 R N 0.811 121.389 120.500 0.131 0.000 2.073 29 R HA -0.149 4.192 4.340 0.000 0.000 0.234 29 R C 2.124 178.411 176.300 -0.022 0.000 1.134 29 R CA 1.433 57.565 56.100 0.053 0.000 0.952 29 R CB -0.572 29.817 30.300 0.147 0.000 0.850 29 R HN 0.310 nan 8.270 nan 0.000 0.433 30 L N 0.393 121.613 121.223 -0.004 0.000 2.083 30 L HA -0.122 4.218 4.340 0.000 0.000 0.209 30 L C 2.737 179.578 176.870 -0.047 0.000 1.083 30 L CA 1.232 56.065 54.840 -0.013 0.000 0.752 30 L CB -0.542 41.506 42.059 -0.018 0.000 0.899 30 L HN 0.366 nan 8.230 nan 0.000 0.433 31 A N 0.100 122.879 122.820 -0.069 0.000 1.898 31 A HA -0.135 4.185 4.320 0.000 0.000 0.216 31 A C 2.215 179.714 177.584 -0.142 0.000 1.181 31 A CA 1.311 53.302 52.037 -0.077 0.000 0.620 31 A CB -0.556 18.417 19.000 -0.046 0.000 0.819 31 A HN 0.368 nan 8.150 nan 0.000 0.442 32 L N -1.004 120.045 121.223 -0.289 0.000 2.156 32 L HA -0.110 4.231 4.340 0.000 0.000 0.208 32 L C 2.403 179.081 176.870 -0.319 0.000 1.095 32 L CA 1.152 55.671 54.840 -0.535 0.000 0.770 32 L CB -0.504 40.766 42.059 -1.314 0.000 0.914 32 L HN 0.440 nan 8.230 nan 0.000 0.439 33 E N 0.364 120.482 120.200 -0.137 0.000 2.268 33 E HA -0.136 4.214 4.350 0.000 0.000 0.195 33 E C 2.154 178.797 176.600 0.071 0.000 0.995 33 E CA 0.848 57.325 56.400 0.128 0.000 0.836 33 E CB -0.021 29.770 29.700 0.152 0.000 0.763 33 E HN 0.462 nan 8.360 nan 0.000 0.491 34 A N 0.139 122.964 122.820 0.008 0.000 2.168 34 A HA 0.139 4.459 4.320 0.000 0.000 0.215 34 A C 1.778 179.371 177.584 0.014 0.000 1.152 34 A CA 1.054 53.097 52.037 0.010 0.000 0.716 34 A CB -0.196 18.799 19.000 -0.008 0.000 0.794 34 A HN 0.350 nan 8.150 nan 0.000 0.465 35 G N -1.782 107.026 108.800 0.013 0.000 2.163 35 G HA2 -0.160 3.800 3.960 0.000 0.000 0.213 35 G HA3 -0.160 3.800 3.960 0.000 0.000 0.213 35 G C 0.101 175.001 174.900 0.000 0.000 0.991 35 G CA 0.029 45.143 45.100 0.024 0.000 0.653 35 G HN 0.363 nan 8.290 nan 0.000 0.518 36 L N 0.674 121.878 121.223 -0.031 0.000 2.473 36 L HA 0.260 4.600 4.340 0.000 0.000 0.268 36 L C 1.302 178.144 176.870 -0.047 0.000 1.215 36 L CA -0.273 54.545 54.840 -0.036 0.000 0.823 36 L CB 0.318 42.348 42.059 -0.048 0.000 1.099 36 L HN 0.013 nan 8.230 nan 0.000 0.483 37 D N 0.766 121.149 120.400 -0.027 0.000 2.317 37 D HA 0.101 4.741 4.640 0.000 0.000 0.211 37 D C 0.721 176.973 176.300 -0.080 0.000 0.966 37 D CA 0.773 54.758 54.000 -0.024 0.000 0.876 37 D CB 0.672 41.480 40.800 0.014 0.000 0.927 37 D HN 0.727 nan 8.370 nan 0.000 0.519 38 G N -0.518 108.208 108.800 -0.122 0.000 2.341 38 G HA2 0.415 4.375 3.960 0.000 0.000 0.299 38 G HA3 0.415 4.375 3.960 0.000 0.000 0.299 38 G C -1.607 173.168 174.900 -0.207 0.000 1.274 38 G CA -0.147 44.797 45.100 -0.259 0.000 0.853 38 G HN 0.141 nan 8.290 nan 0.000 0.493 39 V N -3.164 116.583 119.914 -0.278 0.000 3.114 39 V HA 0.899 5.019 4.120 0.000 0.000 0.308 39 V C -0.935 175.097 176.094 -0.104 0.000 1.168 39 V CA -0.952 61.289 62.300 -0.099 0.000 1.015 39 V CB 2.055 33.896 31.823 0.029 0.000 1.050 39 V HN 0.991 nan 8.190 nan 0.000 0.433 40 E N 2.724 122.930 120.200 0.011 0.000 2.195 40 E HA 0.711 5.061 4.350 0.000 0.000 0.271 40 E C -1.542 175.107 176.600 0.083 0.000 0.923 40 E CA -0.655 55.722 56.400 -0.039 0.000 0.790 40 E CB 1.857 31.567 29.700 0.017 0.000 1.155 40 E HN 0.942 nan 8.360 nan 0.000 0.402 41 L N 0.995 122.210 121.223 -0.015 0.000 2.431 41 L HA 0.645 4.985 4.340 0.000 0.000 0.266 41 L C -0.769 176.105 176.870 0.006 0.000 0.978 41 L CA -1.065 53.821 54.840 0.077 0.000 0.822 41 L CB 2.197 44.188 42.059 -0.113 0.000 1.310 41 L HN 0.121 nan 8.230 nan 0.000 0.409 42 D N 3.005 123.454 120.400 0.081 0.000 2.210 42 D HA 0.536 5.176 4.640 0.000 0.000 0.249 42 D C -0.222 176.101 176.300 0.038 0.000 1.078 42 D CA -0.058 53.959 54.000 0.028 0.000 0.875 42 D CB 2.753 43.636 40.800 0.138 0.000 1.175 42 D HN 0.583 nan 8.370 nan 0.000 0.440 43 V N -1.160 118.702 119.914 -0.086 0.000 2.925 43 V HA 0.758 4.878 4.120 0.000 0.000 0.311 43 V C -1.625 174.431 176.094 -0.064 0.000 1.104 43 V CA -0.965 61.361 62.300 0.044 0.000 0.954 43 V CB 1.984 33.862 31.823 0.092 0.000 1.022 43 V HN 0.473 nan 8.190 nan 0.000 0.427 44 W N 2.875 124.277 121.300 0.170 0.000 2.915 44 W HA 0.730 5.390 4.660 -0.000 0.000 0.337 44 W C -2.655 173.946 176.519 0.137 0.000 1.102 44 W CA -1.921 55.506 57.345 0.137 0.000 1.224 44 W CB 2.452 31.964 29.460 0.088 0.000 1.416 44 W HN 0.447 nan 8.180 nan 0.000 0.503 45 P HA 0.144 nan 4.420 nan 0.000 0.285 45 P C 0.068 177.439 177.300 0.118 0.000 1.259 45 P CA -0.013 63.043 63.100 -0.072 0.000 0.794 45 P CB 1.406 33.023 31.700 -0.139 0.000 0.940 46 T N -0.115 114.442 114.554 0.004 0.000 2.824 46 T HA 0.234 4.584 4.350 0.000 0.000 0.277 46 T C 1.436 176.170 174.700 0.057 0.000 0.975 46 T CA -0.611 61.538 62.100 0.081 0.000 0.966 46 T CB 0.921 69.847 68.868 0.098 0.000 1.054 46 T HN 0.355 nan 8.240 nan 0.000 0.533 47 R N 0.542 121.069 120.500 0.045 0.000 2.105 47 R HA -0.129 4.212 4.340 0.000 0.000 0.239 47 R C 1.210 177.519 176.300 0.016 0.000 1.135 47 R CA 1.984 58.101 56.100 0.028 0.000 0.967 47 R CB -0.443 29.845 30.300 -0.020 0.000 0.861 47 R HN 0.873 nan 8.270 nan 0.000 0.442 48 D N -1.517 118.889 120.400 0.009 0.000 2.370 48 D HA 0.072 4.712 4.640 0.000 0.000 0.230 48 D C 0.747 177.024 176.300 -0.038 0.000 1.143 48 D CA 0.638 54.638 54.000 -0.001 0.000 0.834 48 D CB 0.328 41.139 40.800 0.019 0.000 0.944 48 D HN 0.388 nan 8.370 nan 0.000 0.504 49 G N -0.182 108.567 108.800 -0.086 0.000 2.143 49 G HA2 -0.256 3.705 3.960 0.000 0.000 0.248 49 G HA3 -0.256 3.705 3.960 0.000 0.000 0.248 49 G C 0.110 174.814 174.900 -0.326 0.000 0.991 49 G CA 0.262 45.246 45.100 -0.194 0.000 0.689 49 G HN 0.376 nan 8.290 nan 0.000 0.522 50 V N 0.353 120.105 119.914 -0.270 0.000 2.567 50 V HA 0.647 4.767 4.120 0.000 0.000 0.289 50 V C 0.322 176.177 176.094 -0.398 0.000 1.049 50 V CA -0.633 61.497 62.300 -0.283 0.000 0.969 50 V CB 1.319 32.994 31.823 -0.246 0.000 0.995 50 V HN 0.183 nan 8.190 nan 0.000 0.471 51 F N 3.119 123.028 119.950 -0.068 0.000 2.368 51 F HA 0.575 5.102 4.527 -0.000 0.000 0.362 51 F C 0.800 176.594 175.800 -0.009 0.000 1.137 51 F CA -0.341 57.653 58.000 -0.011 0.000 1.161 51 F CB 0.691 39.667 39.000 -0.040 0.000 1.265 51 F HN 0.541 nan 8.300 nan 0.000 0.530 52 A N 3.265 126.204 122.820 0.198 0.000 2.409 52 A HA 0.539 4.859 4.320 0.000 0.000 0.262 52 A C -0.291 177.462 177.584 0.282 0.000 1.113 52 A CA -0.532 51.660 52.037 0.258 0.000 0.790 52 A CB 0.316 19.512 19.000 0.327 0.000 1.046 52 A HN 0.488 nan 8.150 nan 0.000 0.496 53 V N 5.096 125.161 119.914 0.253 0.000 2.322 53 V HA 0.522 4.642 4.120 0.000 0.000 0.258 53 V C 0.421 176.677 176.094 0.271 0.000 1.074 53 V CA -0.008 62.442 62.300 0.251 0.000 0.909 53 V CB -0.898 31.073 31.823 0.247 0.000 1.090 53 V HN 1.048 nan 8.190 nan 0.000 0.486 54 R N 2.365 123.051 120.500 0.309 0.000 2.687 54 R HA 0.371 4.711 4.340 0.000 0.000 0.265 54 R C 0.196 176.740 176.300 0.406 0.000 1.048 54 R CA -0.807 55.469 56.100 0.293 0.000 0.884 54 R CB 1.134 31.569 30.300 0.225 0.000 1.258 54 R HN 0.455 nan 8.270 nan 0.000 0.469 55 H N 0.901 120.113 119.070 0.237 0.000 2.355 55 H HA 0.026 4.582 4.556 0.000 0.000 0.303 55 H C -0.558 175.008 175.328 0.397 0.000 1.061 55 H CA 1.390 57.610 56.048 0.287 0.000 1.368 55 H CB 0.502 30.351 29.762 0.145 0.000 1.412 55 H HN 0.703 nan 8.280 nan 0.000 0.523 56 D N 0.897 121.333 120.400 0.060 0.000 2.304 56 D HA 0.052 4.692 4.640 0.000 0.000 0.250 56 D C -1.434 174.614 176.300 -0.418 0.000 1.107 56 D CA -1.861 52.052 54.000 -0.144 0.000 0.885 56 D CB 1.743 42.514 40.800 -0.050 0.000 1.192 56 D HN 0.153 nan 8.370 nan 0.000 0.436 57 P HA 0.024 nan 4.420 nan 0.000 0.230 57 P C -0.618 176.406 177.300 -0.459 0.000 1.168 57 P CA 0.360 62.765 63.100 -1.158 0.000 0.793 57 P CB 0.443 31.258 31.700 -1.474 0.000 0.851 58 D N 1.029 121.266 120.400 -0.272 0.000 2.249 58 D HA 0.235 4.876 4.640 0.000 0.000 0.246 58 D C 0.724 176.954 176.300 -0.115 0.000 1.114 58 D CA 0.441 54.354 54.000 -0.145 0.000 0.854 58 D CB 1.760 42.506 40.800 -0.090 0.000 1.132 58 D HN 0.128 nan 8.370 nan 0.000 0.461 59 T N -1.142 113.353 114.554 -0.099 0.000 2.926 59 T HA 0.448 4.798 4.350 0.000 0.000 0.289 59 T C -2.126 172.535 174.700 -0.065 0.000 1.054 59 T CA -1.887 60.167 62.100 -0.075 0.000 1.015 59 T CB 2.020 70.843 68.868 -0.075 0.000 1.167 59 T HN -0.138 nan 8.240 nan 0.000 0.526 60 P HA 0.135 nan 4.420 nan 0.000 0.221 60 P C 1.005 178.270 177.300 -0.057 0.000 1.145 60 P CA 0.795 63.866 63.100 -0.048 0.000 0.795 60 P CB -0.004 31.672 31.700 -0.041 0.000 0.775 61 L N -2.901 118.281 121.223 -0.069 0.000 2.640 61 L HA 0.373 4.713 4.340 0.000 0.000 0.230 61 L C 1.084 177.894 176.870 -0.101 0.000 1.123 61 L CA -0.038 54.755 54.840 -0.079 0.000 0.900 61 L CB -0.372 41.639 42.059 -0.080 0.000 1.146 61 L HN 0.071 nan 8.230 nan 0.000 0.484 62 G N 0.028 108.765 108.800 -0.104 0.000 2.373 62 G HA2 -0.108 3.852 3.960 0.000 0.000 0.634 62 G HA3 -0.108 3.852 3.960 0.000 0.000 0.634 62 G C -3.048 171.760 174.900 -0.154 0.000 1.267 62 G CA -1.222 43.798 45.100 -0.133 0.000 1.008 62 G HN -0.178 nan 8.290 nan 0.000 0.497 63 P HA 0.308 nan 4.420 nan 0.000 0.266 63 P C 1.460 178.656 177.300 -0.173 0.000 1.195 63 P CA -0.042 62.965 63.100 -0.156 0.000 0.768 63 P CB 0.891 32.514 31.700 -0.129 0.000 0.838 64 V N 3.257 123.152 119.914 -0.032 0.000 2.317 64 V HA -0.288 3.833 4.120 0.000 0.000 0.251 64 V C 2.019 178.174 176.094 0.101 0.000 1.065 64 V CA 2.462 64.786 62.300 0.040 0.000 1.049 64 V CB -1.615 30.260 31.823 0.087 0.000 0.651 64 V HN 0.642 nan 8.190 nan 0.000 0.450 65 F N 0.801 120.815 119.950 0.107 0.000 2.546 65 F HA -0.066 4.461 4.527 0.000 0.000 0.298 65 F C 1.891 177.667 175.800 -0.040 0.000 1.120 65 F CA 1.129 59.157 58.000 0.047 0.000 1.456 65 F CB -0.719 38.272 39.000 -0.014 0.000 1.088 65 F HN 0.179 nan 8.300 nan 0.000 0.572 66 Q N 0.624 119.996 119.800 -0.713 0.000 2.282 66 Q HA 0.293 4.633 4.340 0.000 0.000 0.206 66 Q C -0.621 175.218 176.000 -0.268 0.000 0.878 66 Q CA -0.130 55.329 55.803 -0.573 0.000 0.944 66 Q CB 1.169 29.455 28.738 -0.753 0.000 1.100 66 Q HN 0.301 nan 8.270 nan 0.000 0.509 67 V N 0.991 120.802 119.914 -0.172 0.000 2.604 67 V HA 0.232 4.352 4.120 0.000 0.000 0.305 67 V C -0.419 175.654 176.094 -0.035 0.000 1.043 67 V CA -1.101 61.140 62.300 -0.099 0.000 0.888 67 V CB 2.161 33.928 31.823 -0.094 0.000 0.995 67 V HN 0.039 nan 8.190 nan 0.000 0.429 68 D N 1.212 121.596 120.400 -0.026 0.000 2.372 68 D HA 0.085 4.725 4.640 0.000 0.000 0.243 68 D C 0.592 176.916 176.300 0.039 0.000 1.121 68 D CA -0.016 53.994 54.000 0.017 0.000 0.898 68 D CB 1.035 41.839 40.800 0.006 0.000 1.202 68 D HN 0.637 nan 8.370 nan 0.000 0.428 69 Y N 2.319 122.609 120.300 -0.017 0.000 2.114 69 Y HA -0.281 4.269 4.550 0.000 0.000 0.282 69 Y C 2.102 178.001 175.900 -0.001 0.000 1.165 69 Y CA 2.286 60.384 58.100 -0.004 0.000 1.148 69 Y CB -0.354 38.106 38.460 0.001 0.000 0.972 69 Y HN 0.474 nan 8.280 nan 0.000 0.504 70 A N 0.039 122.794 122.820 -0.107 0.000 1.940 70 A HA -0.222 4.098 4.320 0.000 0.000 0.219 70 A C 1.939 179.407 177.584 -0.194 0.000 1.176 70 A CA 2.129 54.063 52.037 -0.172 0.000 0.631 70 A CB -0.805 18.177 19.000 -0.031 0.000 0.814 70 A HN 0.575 nan 8.150 nan 0.000 0.446 71 D N -0.076 120.242 120.400 -0.137 0.000 2.123 71 D HA -0.058 4.582 4.640 0.000 0.000 0.200 71 D C 1.959 178.172 176.300 -0.145 0.000 0.976 71 D CA 0.906 54.837 54.000 -0.115 0.000 0.831 71 D CB -0.349 40.404 40.800 -0.079 0.000 0.974 71 D HN 0.461 nan 8.370 nan 0.000 0.469 72 L N 0.411 121.527 121.223 -0.178 0.000 2.083 72 L HA -0.166 4.174 4.340 0.000 0.000 0.209 72 L C 2.334 179.073 176.870 -0.219 0.000 1.083 72 L CA 0.918 55.659 54.840 -0.165 0.000 0.752 72 L CB -0.250 41.737 42.059 -0.119 0.000 0.899 72 L HN -0.048 nan 8.230 nan 0.000 0.433 73 K N 0.592 120.760 120.400 -0.387 0.000 2.097 73 K HA -0.083 4.237 4.320 0.000 0.000 0.205 73 K C 2.031 178.524 176.600 -0.179 0.000 1.050 73 K CA 1.396 57.471 56.287 -0.352 0.000 0.938 73 K CB -0.237 31.926 32.500 -0.561 0.000 0.718 73 K HN 0.209 nan 8.250 nan 0.000 0.442 74 A N 0.278 123.006 122.820 -0.155 0.000 1.898 74 A HA -0.185 4.135 4.320 0.000 0.000 0.216 74 A C 2.155 179.695 177.584 -0.074 0.000 1.181 74 A CA 1.806 53.787 52.037 -0.093 0.000 0.620 74 A CB -0.672 18.280 19.000 -0.080 0.000 0.819 74 A HN 0.473 nan 8.150 nan 0.000 0.442 75 Q N -0.039 119.712 119.800 -0.081 0.000 2.172 75 Q HA -0.028 4.312 4.340 0.000 0.000 0.200 75 Q C 0.724 176.693 176.000 -0.050 0.000 0.964 75 Q CA 1.749 57.515 55.803 -0.061 0.000 0.855 75 Q CB 0.018 28.718 28.738 -0.063 0.000 0.918 75 Q HN 0.654 nan 8.270 nan 0.000 0.444 76 E N -0.555 119.609 120.200 -0.059 0.000 3.108 76 E HA 0.198 4.548 4.350 0.000 0.000 0.228 76 E C -2.209 174.369 176.600 -0.036 0.000 1.176 76 E CA -1.993 54.386 56.400 -0.036 0.000 0.881 76 E CB 1.022 30.707 29.700 -0.025 0.000 1.354 76 E HN 0.113 nan 8.360 nan 0.000 0.400 77 P HA -0.197 nan 4.420 nan 0.000 0.218 77 P C 0.473 177.779 177.300 0.011 0.000 1.146 77 P CA 1.224 64.313 63.100 -0.017 0.000 0.820 77 P CB 0.156 31.850 31.700 -0.010 0.000 0.778 78 D N -1.735 118.678 120.400 0.021 0.000 2.325 78 D HA 0.013 4.653 4.640 0.000 0.000 0.225 78 D C 0.368 176.714 176.300 0.076 0.000 1.096 78 D CA -0.262 53.765 54.000 0.045 0.000 0.844 78 D CB -0.836 39.982 40.800 0.031 0.000 0.925 78 D HN 0.098 nan 8.370 nan 0.000 0.513 79 L N 1.695 122.965 121.223 0.080 0.000 2.385 79 L HA 0.351 4.691 4.340 0.000 0.000 0.281 79 L C -2.651 174.364 176.870 0.241 0.000 1.106 79 L CA -1.523 53.401 54.840 0.140 0.000 0.856 79 L CB 0.491 42.612 42.059 0.103 0.000 1.186 79 L HN -0.212 nan 8.230 nan 0.000 0.453 80 P HA 0.395 nan 4.420 nan 0.000 0.278 80 P C -1.580 175.855 177.300 0.226 0.000 1.266 80 P CA -0.660 62.587 63.100 0.246 0.000 0.807 80 P CB 0.688 32.524 31.700 0.227 0.000 1.094 81 R N 0.968 121.509 120.500 0.069 0.000 2.732 81 R HA 0.450 4.790 4.340 0.000 0.000 0.278 81 R C 0.728 176.998 176.300 -0.049 0.000 0.976 81 R CA -0.831 55.189 56.100 -0.132 0.000 0.963 81 R CB 0.267 30.266 30.300 -0.501 0.000 1.150 81 R HN 0.164 nan 8.270 nan 0.000 0.478 82 L N 1.684 122.890 121.223 -0.027 0.000 2.034 82 L HA -0.255 4.085 4.340 0.000 0.000 0.217 82 L C 1.603 178.403 176.870 -0.118 0.000 1.077 82 L CA 2.139 56.943 54.840 -0.060 0.000 0.769 82 L CB -0.604 41.435 42.059 -0.033 0.000 0.890 82 L HN 0.857 nan 8.230 nan 0.000 0.435 83 E N -0.255 119.886 120.200 -0.098 0.000 2.160 83 E HA -0.231 4.119 4.350 0.000 0.000 0.195 83 E C 2.051 178.586 176.600 -0.108 0.000 0.991 83 E CA 1.655 57.989 56.400 -0.110 0.000 0.810 83 E CB -0.240 29.413 29.700 -0.078 0.000 0.742 83 E HN 0.661 nan 8.360 nan 0.000 0.466 84 E N 0.047 120.206 120.200 -0.069 0.000 2.150 84 E HA -0.124 4.226 4.350 0.000 0.000 0.193 84 E C 2.014 178.585 176.600 -0.048 0.000 0.985 84 E CA 1.089 57.471 56.400 -0.029 0.000 0.814 84 E CB 0.073 29.790 29.700 0.028 0.000 0.752 84 E HN 0.111 nan 8.360 nan 0.000 0.466 85 V N 1.454 121.302 119.914 -0.110 0.000 2.379 85 V HA -0.195 3.925 4.120 0.000 0.000 0.245 85 V C 2.248 178.133 176.094 -0.347 0.000 1.044 85 V CA 1.231 63.415 62.300 -0.193 0.000 1.036 85 V CB -0.380 31.212 31.823 -0.385 0.000 0.664 85 V HN 0.261 nan 8.190 nan 0.000 0.453 86 L N 0.482 121.415 121.223 -0.483 0.000 2.191 86 L HA -0.116 4.224 4.340 0.000 0.000 0.212 86 L C 2.626 179.179 176.870 -0.528 0.000 1.103 86 L CA 1.290 55.649 54.840 -0.803 0.000 0.769 86 L CB -0.793 40.940 42.059 -0.542 0.000 0.908 86 L HN 0.373 nan 8.230 nan 0.000 0.438 87 A N 0.091 122.759 122.820 -0.253 0.000 2.125 87 A HA -0.101 4.219 4.320 0.000 0.000 0.219 87 A C 2.183 179.755 177.584 -0.019 0.000 1.156 87 A CA 0.934 52.904 52.037 -0.112 0.000 0.671 87 A CB -0.550 18.418 19.000 -0.053 0.000 0.794 87 A HN 0.405 nan 8.150 nan 0.000 0.459 88 L N -1.014 120.224 121.223 0.024 0.000 2.450 88 L HA -0.124 4.216 4.340 0.000 0.000 0.224 88 L C 2.315 179.418 176.870 0.389 0.000 1.149 88 L CA 1.253 56.248 54.840 0.259 0.000 0.816 88 L CB -0.321 41.953 42.059 0.358 0.000 0.932 88 L HN 0.394 nan 8.230 nan 0.000 0.449 89 K N 0.431 120.977 120.400 0.242 0.000 2.442 89 K HA -0.162 4.158 4.320 0.000 0.000 0.198 89 K C 1.708 178.420 176.600 0.186 0.000 1.042 89 K CA 0.823 57.296 56.287 0.310 0.000 0.958 89 K CB 0.171 32.767 32.500 0.160 0.000 0.766 89 K HN 0.399 nan 8.250 nan 0.000 0.474 90 E N -0.496 119.772 120.200 0.114 0.000 2.107 90 E HA -0.137 4.213 4.350 0.000 0.000 0.191 90 E C 1.790 178.394 176.600 0.007 0.000 0.982 90 E CA 1.040 57.469 56.400 0.049 0.000 0.809 90 E CB 0.025 29.740 29.700 0.026 0.000 0.756 90 E HN 0.363 nan 8.360 nan 0.000 0.459 91 A N 0.452 123.274 122.820 0.004 0.000 2.021 91 A HA 0.034 4.354 4.320 0.000 0.000 0.216 91 A C 0.520 177.749 177.584 -0.592 0.000 1.163 91 A CA 0.499 52.364 52.037 -0.286 0.000 0.676 91 A CB 0.122 18.933 19.000 -0.316 0.000 0.818 91 A HN 0.138 nan 8.150 nan 0.000 0.453 92 F N -0.125 119.880 119.950 0.092 0.000 2.550 92 F HA 0.323 4.850 4.527 0.000 0.000 0.348 92 F C -1.728 174.133 175.800 0.101 0.000 1.219 92 F CA -2.262 55.789 58.000 0.085 0.000 1.203 92 F CB 1.268 40.319 39.000 0.085 0.000 1.436 92 F HN 0.035 nan 8.300 nan 0.000 0.541 93 P HA -0.207 nan 4.420 nan 0.000 0.220 93 P C 0.866 178.249 177.300 0.137 0.000 1.144 93 P CA 1.424 64.602 63.100 0.130 0.000 0.800 93 P CB 0.484 32.223 31.700 0.064 0.000 0.772 94 Q N -0.748 119.136 119.800 0.139 0.000 2.356 94 Q HA 0.297 4.637 4.340 0.000 0.000 0.205 94 Q C 0.967 177.026 176.000 0.097 0.000 0.901 94 Q CA -0.041 55.825 55.803 0.105 0.000 0.938 94 Q CB -0.368 28.419 28.738 0.082 0.000 1.081 94 Q HN 0.194 nan 8.270 nan 0.000 0.517 95 A N 0.502 123.397 122.820 0.124 0.000 2.445 95 A HA 0.438 4.758 4.320 0.000 0.000 0.242 95 A C 0.110 177.663 177.584 -0.051 0.000 1.075 95 A CA -0.359 51.663 52.037 -0.025 0.000 0.777 95 A CB 0.225 19.153 19.000 -0.119 0.000 1.013 95 A HN 0.172 nan 8.150 nan 0.000 0.493 96 V N -1.043 118.756 119.914 -0.192 0.000 2.769 96 V HA 0.898 5.018 4.120 0.000 0.000 0.312 96 V C -0.911 174.982 176.094 -0.334 0.000 1.058 96 V CA -0.941 61.357 62.300 -0.003 0.000 0.952 96 V CB 1.377 33.312 31.823 0.186 0.000 1.019 96 V HN 0.602 nan 8.190 nan 0.000 0.445 97 F N 1.851 121.856 119.950 0.092 0.000 2.507 97 F HA 0.485 5.012 4.527 0.001 0.000 0.328 97 F C 0.230 175.832 175.800 -0.330 0.000 1.136 97 F CA -0.622 57.311 58.000 -0.112 0.000 0.930 97 F CB 1.629 40.538 39.000 -0.152 0.000 1.166 97 F HN 0.730 nan 8.300 nan 0.000 0.436 98 N N 3.271 121.648 118.700 -0.539 0.000 2.485 98 N HA 0.405 5.145 4.740 0.000 0.000 0.243 98 N C -1.565 173.607 175.510 -0.564 0.000 0.987 98 N CA -0.215 52.174 53.050 -1.103 0.000 0.940 98 N CB 1.014 38.652 38.487 -1.415 0.000 1.122 98 N HN 0.376 nan 8.380 nan 0.000 0.509 99 V N 3.418 123.050 119.914 -0.470 0.000 2.385 99 V HA 0.132 4.252 4.120 0.000 0.000 0.269 99 V C 0.399 176.284 176.094 -0.348 0.000 1.043 99 V CA -0.500 61.602 62.300 -0.331 0.000 0.906 99 V CB 0.980 32.627 31.823 -0.292 0.000 0.995 99 V HN 0.674 nan 8.190 nan 0.000 0.467 100 E N 4.575 124.603 120.200 -0.287 0.000 2.130 100 E HA 0.305 4.655 4.350 0.000 0.000 0.284 100 E C -0.872 175.557 176.600 -0.286 0.000 1.018 100 E CA -0.871 55.354 56.400 -0.291 0.000 0.817 100 E CB 1.293 30.846 29.700 -0.246 0.000 1.078 100 E HN 0.574 nan 8.360 nan 0.000 0.396 101 L N 5.425 126.474 121.223 -0.290 0.000 2.315 101 L HA 0.269 4.609 4.340 0.000 0.000 0.283 101 L C -0.890 175.764 176.870 -0.360 0.000 1.089 101 L CA 0.253 54.921 54.840 -0.287 0.000 0.833 101 L CB 0.377 42.298 42.059 -0.229 0.000 1.170 101 L HN 0.403 nan 8.230 nan 0.000 0.442 102 K N 3.716 123.756 120.400 -0.600 0.000 2.244 102 K HA 0.703 5.023 4.320 0.000 0.000 0.260 102 K C -0.887 175.103 176.600 -1.017 0.000 0.951 102 K CA -0.610 55.061 56.287 -1.027 0.000 0.826 102 K CB 1.760 33.114 32.500 -1.909 0.000 1.108 102 K HN 0.620 nan 8.250 nan 0.000 0.433 103 S N 1.946 117.206 115.700 -0.733 0.000 2.543 103 S HA 0.407 4.877 4.470 0.000 0.000 0.274 103 S C -1.501 172.923 174.600 -0.294 0.000 1.149 103 S CA -0.907 57.056 58.200 -0.395 0.000 0.866 103 S CB 0.395 63.559 63.200 -0.060 0.000 1.111 103 S HN 0.397 nan 8.310 nan 0.000 0.457 104 F N 2.531 122.573 119.950 0.152 0.000 2.519 104 F HA 0.300 4.827 4.527 0.000 0.000 0.375 104 F C -2.147 173.656 175.800 0.005 0.000 1.084 104 F CA -1.975 56.071 58.000 0.076 0.000 1.147 104 F CB -0.691 38.284 39.000 -0.041 0.000 1.088 104 F HN 0.234 nan 8.300 nan 0.000 0.555 105 P HA 0.108 nan 4.420 nan 0.000 0.257 105 P C 0.895 178.241 177.300 0.076 0.000 1.189 105 P CA 1.291 64.436 63.100 0.075 0.000 0.780 105 P CB 0.410 32.144 31.700 0.057 0.000 0.772 106 G N 2.732 111.567 108.800 0.058 0.000 3.006 106 G HA2 -0.160 3.800 3.960 0.000 0.000 0.195 106 G HA3 -0.160 3.800 3.960 0.000 0.000 0.195 106 G C 0.513 175.427 174.900 0.024 0.000 1.034 106 G CA -0.310 44.809 45.100 0.032 0.000 0.807 106 G HN 0.448 nan 8.290 nan 0.000 0.469 107 L N 1.665 122.922 121.223 0.057 0.000 2.766 107 L HA 0.361 4.701 4.340 0.000 0.000 0.242 107 L C 2.504 179.431 176.870 0.096 0.000 1.136 107 L CA 0.747 55.620 54.840 0.056 0.000 0.933 107 L CB 0.521 42.599 42.059 0.032 0.000 1.241 107 L HN 0.297 nan 8.230 nan 0.000 0.522 108 G N 0.383 109.231 108.800 0.079 0.000 2.408 108 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 108 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 108 G C 1.286 176.211 174.900 0.042 0.000 1.150 108 G CA 0.526 45.658 45.100 0.053 0.000 0.776 108 G HN 0.312 nan 8.290 nan 0.000 0.542 109 E N 0.275 120.495 120.200 0.033 0.000 2.051 109 E HA -0.066 4.284 4.350 0.000 0.000 0.192 109 E C 2.242 178.865 176.600 0.038 0.000 0.991 109 E CA 1.191 57.605 56.400 0.024 0.000 0.799 109 E CB -0.190 29.519 29.700 0.015 0.000 0.748 109 E HN 0.635 nan 8.360 nan 0.000 0.449 110 E N 0.320 120.549 120.200 0.048 0.000 2.077 110 E HA -0.202 4.148 4.350 0.000 0.000 0.193 110 E C 2.001 178.657 176.600 0.094 0.000 0.989 110 E CA 1.051 57.486 56.400 0.058 0.000 0.800 110 E CB -0.109 29.621 29.700 0.049 0.000 0.746 110 E HN 0.253 nan 8.360 nan 0.000 0.452 111 A N 1.170 124.064 122.820 0.123 0.000 1.933 111 A HA -0.075 4.245 4.320 0.000 0.000 0.218 111 A C 2.381 180.097 177.584 0.219 0.000 1.175 111 A CA 1.701 53.867 52.037 0.214 0.000 0.628 111 A CB -0.709 18.433 19.000 0.236 0.000 0.814 111 A HN 0.418 nan 8.150 nan 0.000 0.444 112 A N -0.099 122.781 122.820 0.099 0.000 1.877 112 A HA -0.180 4.140 4.320 0.000 0.000 0.216 112 A C 2.249 179.852 177.584 0.030 0.000 1.186 112 A CA 1.569 53.623 52.037 0.029 0.000 0.620 112 A CB -0.483 18.516 19.000 -0.002 0.000 0.822 112 A HN 0.544 nan 8.150 nan 0.000 0.443 113 R N -0.837 119.692 120.500 0.048 0.000 2.096 113 R HA -0.090 4.250 4.340 0.000 0.000 0.235 113 R C 2.480 178.820 176.300 0.066 0.000 1.127 113 R CA 1.533 57.657 56.100 0.040 0.000 0.968 113 R CB -0.271 30.051 30.300 0.036 0.000 0.861 113 R HN 0.503 nan 8.270 nan 0.000 0.440 114 R N 0.230 120.808 120.500 0.131 0.000 2.075 114 R HA -0.117 4.224 4.340 0.000 0.000 0.232 114 R C 2.266 178.697 176.300 0.220 0.000 1.126 114 R CA 1.052 57.272 56.100 0.199 0.000 0.963 114 R CB -0.407 30.054 30.300 0.269 0.000 0.858 114 R HN 0.097 nan 8.270 nan 0.000 0.435 115 L N 0.756 122.063 121.223 0.139 0.000 2.093 115 L HA -0.058 4.282 4.340 0.000 0.000 0.208 115 L C 2.215 178.994 176.870 -0.152 0.000 1.085 115 L CA 1.781 56.468 54.840 -0.256 0.000 0.755 115 L CB -0.599 41.118 42.059 -0.570 0.000 0.904 115 L HN 0.134 nan 8.230 nan 0.000 0.435 116 A N -0.419 122.356 122.820 -0.075 0.000 1.883 116 A HA -0.167 4.153 4.320 0.000 0.000 0.217 116 A C 2.458 180.019 177.584 -0.038 0.000 1.186 116 A CA 1.976 53.978 52.037 -0.059 0.000 0.624 116 A CB -1.196 17.784 19.000 -0.034 0.000 0.822 116 A HN 0.559 nan 8.150 nan 0.000 0.444 117 A N -0.742 122.073 122.820 -0.007 0.000 1.933 117 A HA -0.006 4.314 4.320 0.000 0.000 0.218 117 A C 2.124 179.705 177.584 -0.005 0.000 1.175 117 A CA 1.706 53.745 52.037 0.002 0.000 0.628 117 A CB -0.564 18.451 19.000 0.024 0.000 0.814 117 A HN 0.712 nan 8.150 nan 0.000 0.444 118 L N -0.459 120.763 121.223 -0.003 0.000 2.093 118 L HA 0.030 4.370 4.340 0.000 0.000 0.208 118 L C 1.679 178.514 176.870 -0.059 0.000 1.085 118 L CA 1.614 56.446 54.840 -0.015 0.000 0.755 118 L CB -0.309 41.755 42.059 0.009 0.000 0.904 118 L HN 0.370 nan 8.230 nan 0.000 0.435 119 L N 0.459 121.630 121.223 -0.087 0.000 2.629 119 L HA 0.137 4.477 4.340 0.000 0.000 0.230 119 L C 0.676 177.510 176.870 -0.060 0.000 1.151 119 L CA -0.364 54.421 54.840 -0.092 0.000 0.924 119 L CB -0.620 41.365 42.059 -0.123 0.000 1.137 119 L HN 0.284 nan 8.230 nan 0.000 0.457 120 R N 0.521 120.994 120.500 -0.045 0.000 2.502 120 R HA 0.182 4.522 4.340 0.000 0.000 0.292 120 R C 1.063 177.346 176.300 -0.029 0.000 0.998 120 R CA 0.701 56.782 56.100 -0.032 0.000 1.056 120 R CB -0.067 30.219 30.300 -0.022 0.000 0.939 120 R HN 0.207 nan 8.270 nan 0.000 0.411 121 G N 2.618 111.403 108.800 -0.024 0.000 2.196 121 G HA2 -0.393 3.567 3.960 0.000 0.000 0.268 121 G HA3 -0.393 3.567 3.960 0.000 0.000 0.268 121 G C 0.187 175.074 174.900 -0.021 0.000 0.975 121 G CA 0.580 45.668 45.100 -0.020 0.000 0.648 121 G HN 0.707 nan 8.290 nan 0.000 0.538 122 R N 0.987 121.469 120.500 -0.029 0.000 2.590 122 R HA 0.439 4.780 4.340 0.000 0.000 0.274 122 R C 0.380 176.674 176.300 -0.011 0.000 1.061 122 R CA 0.276 56.357 56.100 -0.031 0.000 1.081 122 R CB 0.482 30.748 30.300 -0.056 0.000 0.984 122 R HN 0.540 nan 8.270 nan 0.000 0.448 123 E N -0.030 120.171 120.200 0.001 0.000 2.232 123 E HA 0.300 4.650 4.350 0.000 0.000 0.264 123 E C 0.414 177.054 176.600 0.067 0.000 0.973 123 E CA -0.401 56.014 56.400 0.026 0.000 0.849 123 E CB 1.644 31.357 29.700 0.021 0.000 1.198 123 E HN 0.769 nan 8.360 nan 0.000 0.407 124 G N 0.219 109.076 108.800 0.094 0.000 2.153 124 G HA2 -0.242 3.718 3.960 0.000 0.000 0.252 124 G HA3 -0.242 3.718 3.960 0.000 0.000 0.252 124 G C -0.268 174.801 174.900 0.283 0.000 0.994 124 G CA 0.498 45.703 45.100 0.176 0.000 0.698 124 G HN 0.378 nan 8.290 nan 0.000 0.521 125 V N 0.044 120.089 119.914 0.219 0.000 2.789 125 V HA 0.911 5.031 4.120 0.000 0.000 0.311 125 V C -0.877 175.392 176.094 0.292 0.000 1.073 125 V CA -0.447 61.999 62.300 0.243 0.000 0.921 125 V CB 1.704 33.568 31.823 0.069 0.000 1.009 125 V HN 1.123 nan 8.190 nan 0.000 0.426 126 W N 5.273 126.546 121.300 -0.044 0.000 3.127 126 W HA 0.841 5.501 4.660 -0.000 0.000 0.330 126 W C -2.218 174.245 176.519 -0.094 0.000 1.187 126 W CA -1.088 56.210 57.345 -0.079 0.000 1.198 126 W CB 1.489 30.894 29.460 -0.092 0.000 1.408 126 W HN 0.467 nan 8.180 nan 0.000 0.529 127 V N 4.002 123.882 119.914 -0.058 0.000 2.483 127 V HA 0.641 4.761 4.120 0.000 0.000 0.295 127 V C 0.098 176.045 176.094 -0.245 0.000 1.035 127 V CA -0.524 61.638 62.300 -0.231 0.000 0.896 127 V CB 1.198 32.912 31.823 -0.182 0.000 0.986 127 V HN 0.689 nan 8.190 nan 0.000 0.447 128 S N 2.852 118.328 115.700 -0.373 0.000 2.600 128 S HA 0.907 5.377 4.470 0.000 0.000 0.300 128 S C -0.543 173.854 174.600 -0.338 0.000 1.087 128 S CA -0.710 57.242 58.200 -0.414 0.000 0.965 128 S CB 2.059 64.850 63.200 -0.681 0.000 1.089 128 S HN 0.863 nan 8.310 nan 0.000 0.496 129 S N -0.286 115.237 115.700 -0.295 0.000 2.552 129 S HA 0.557 5.028 4.470 0.000 0.000 0.272 129 S C -0.885 173.628 174.600 -0.144 0.000 1.150 129 S CA -0.727 57.350 58.200 -0.204 0.000 0.849 129 S CB 0.557 63.696 63.200 -0.101 0.000 1.113 129 S HN 0.610 nan 8.310 nan 0.000 0.458 130 F N 1.313 121.230 119.950 -0.054 0.000 2.710 130 F HA 0.253 4.780 4.527 0.000 0.000 0.298 130 F C 1.160 177.051 175.800 0.153 0.000 1.137 130 F CA 0.126 58.133 58.000 0.013 0.000 1.444 130 F CB 0.332 39.309 39.000 -0.038 0.000 1.111 130 F HN 0.488 nan 8.300 nan 0.000 0.580 131 D N 0.628 121.171 120.400 0.239 0.000 2.396 131 D HA 0.154 4.794 4.640 0.000 0.000 0.225 131 D C -1.955 174.402 176.300 0.096 0.000 1.121 131 D CA -2.570 51.519 54.000 0.149 0.000 0.853 131 D CB 1.353 42.188 40.800 0.058 0.000 1.043 131 D HN -0.066 nan 8.370 nan 0.000 0.500 132 P HA -0.097 nan 4.420 nan 0.000 0.218 132 P C 1.577 178.828 177.300 -0.081 0.000 1.148 132 P CA 0.856 63.889 63.100 -0.111 0.000 0.822 132 P CB 0.273 31.872 31.700 -0.169 0.000 0.784 133 L N -1.279 119.923 121.223 -0.035 0.000 2.093 133 L HA -0.123 4.217 4.340 0.000 0.000 0.208 133 L C 2.458 179.313 176.870 -0.026 0.000 1.085 133 L CA 1.538 56.361 54.840 -0.029 0.000 0.755 133 L CB -1.306 40.747 42.059 -0.009 0.000 0.904 133 L HN -0.039 nan 8.230 nan 0.000 0.435 134 A N 0.407 123.216 122.820 -0.019 0.000 1.930 134 A HA -0.115 4.206 4.320 0.000 0.000 0.217 134 A C 2.279 179.838 177.584 -0.041 0.000 1.175 134 A CA 1.209 53.232 52.037 -0.024 0.000 0.627 134 A CB -0.587 18.397 19.000 -0.027 0.000 0.815 134 A HN 0.342 nan 8.150 nan 0.000 0.443 135 L N -0.624 120.567 121.223 -0.052 0.000 2.083 135 L HA -0.164 4.176 4.340 0.000 0.000 0.209 135 L C 2.524 179.354 176.870 -0.067 0.000 1.083 135 L CA 0.934 55.733 54.840 -0.068 0.000 0.752 135 L CB -0.533 41.471 42.059 -0.092 0.000 0.899 135 L HN 0.370 nan 8.230 nan 0.000 0.433 136 L N -0.440 120.743 121.223 -0.068 0.000 2.046 136 L HA -0.189 4.151 4.340 0.000 0.000 0.208 136 L C 2.875 179.721 176.870 -0.039 0.000 1.077 136 L CA 1.170 55.976 54.840 -0.057 0.000 0.747 136 L CB -0.713 41.313 42.059 -0.055 0.000 0.896 136 L HN 0.247 nan 8.230 nan 0.000 0.432 137 A N -0.002 122.799 122.820 -0.032 0.000 1.898 137 A HA -0.138 4.182 4.320 0.000 0.000 0.216 137 A C 2.257 179.826 177.584 -0.024 0.000 1.181 137 A CA 1.225 53.249 52.037 -0.021 0.000 0.620 137 A CB -0.598 18.396 19.000 -0.011 0.000 0.819 137 A HN 0.326 nan 8.150 nan 0.000 0.442 138 L N -1.134 120.069 121.223 -0.034 0.000 2.017 138 L HA -0.184 4.156 4.340 0.000 0.000 0.208 138 L C 2.784 179.632 176.870 -0.037 0.000 1.073 138 L CA 1.653 56.468 54.840 -0.041 0.000 0.745 138 L CB -0.368 41.656 42.059 -0.058 0.000 0.894 138 L HN 0.330 nan 8.230 nan 0.000 0.432 139 R N 0.810 121.288 120.500 -0.037 0.000 2.096 139 R HA -0.183 4.157 4.340 0.000 0.000 0.235 139 R C 2.138 178.423 176.300 -0.026 0.000 1.127 139 R CA 1.632 57.713 56.100 -0.032 0.000 0.968 139 R CB -0.376 29.903 30.300 -0.035 0.000 0.861 139 R HN 0.236 nan 8.270 nan 0.000 0.440 140 K N -0.808 119.578 120.400 -0.024 0.000 2.103 140 K HA -0.003 4.317 4.320 0.000 0.000 0.204 140 K C 1.704 178.294 176.600 -0.015 0.000 1.052 140 K CA 1.290 57.566 56.287 -0.018 0.000 0.945 140 K CB -0.139 32.351 32.500 -0.016 0.000 0.722 140 K HN 0.208 nan 8.250 nan 0.000 0.443 141 A N 0.342 123.152 122.820 -0.016 0.000 1.970 141 A HA 0.201 4.521 4.320 0.000 0.000 0.216 141 A C 0.985 178.559 177.584 -0.016 0.000 1.170 141 A CA 1.057 53.087 52.037 -0.013 0.000 0.645 141 A CB 0.042 19.036 19.000 -0.010 0.000 0.816 141 A HN 0.317 nan 8.150 nan 0.000 0.447 142 A N -0.651 122.156 122.820 -0.022 0.000 2.984 142 A HA 0.612 4.932 4.320 0.000 0.000 0.320 142 A C -1.892 175.679 177.584 -0.022 0.000 1.142 142 A CA -0.921 51.102 52.037 -0.023 0.000 0.772 142 A CB 0.454 19.436 19.000 -0.031 0.000 1.195 142 A HN 0.058 nan 8.150 nan 0.000 0.459 143 P HA -0.154 nan 4.420 nan 0.000 0.217 143 P C 1.530 178.819 177.300 -0.018 0.000 1.148 143 P CA 2.130 65.219 63.100 -0.018 0.000 0.828 143 P CB 0.388 32.080 31.700 -0.015 0.000 0.783 144 G N -1.716 107.073 108.800 -0.018 0.000 3.042 144 G HA2 0.086 4.046 3.960 0.000 0.000 0.212 144 G HA3 0.086 4.046 3.960 0.000 0.000 0.212 144 G C 0.093 174.982 174.900 -0.019 0.000 1.166 144 G CA -0.101 44.987 45.100 -0.019 0.000 0.767 144 G HN 0.192 nan 8.290 nan 0.000 0.546 145 L N 1.862 123.074 121.223 -0.018 0.000 2.278 145 L HA 0.497 4.837 4.340 0.000 0.000 0.287 145 L C -2.347 174.522 176.870 -0.001 0.000 1.072 145 L CA -2.478 52.355 54.840 -0.012 0.000 0.819 145 L CB 1.065 43.110 42.059 -0.024 0.000 1.176 145 L HN -0.212 nan 8.230 nan 0.000 0.435 146 P HA 0.235 nan 4.420 nan 0.000 0.268 146 P C -1.116 176.237 177.300 0.088 0.000 1.205 146 P CA 0.168 63.277 63.100 0.015 0.000 0.771 146 P CB 0.606 32.286 31.700 -0.033 0.000 0.858 147 L N 1.842 123.103 121.223 0.063 0.000 2.371 147 L HA 0.822 5.162 4.340 0.000 0.000 0.262 147 L C 0.478 177.403 176.870 0.092 0.000 1.006 147 L CA -0.737 54.147 54.840 0.074 0.000 0.818 147 L CB 2.546 44.605 42.059 0.000 0.000 1.354 147 L HN 0.412 nan 8.230 nan 0.000 0.415 148 G N 0.493 109.304 108.800 0.019 0.000 2.591 148 G HA2 0.564 4.524 3.960 0.000 0.000 0.306 148 G HA3 0.564 4.524 3.960 0.000 0.000 0.306 148 G C -1.996 172.805 174.900 -0.165 0.000 1.334 148 G CA -0.307 44.721 45.100 -0.119 0.000 0.981 148 G HN 0.265 nan 8.290 nan 0.000 0.491 149 F N 3.121 122.932 119.950 -0.232 0.000 2.361 149 F HA 0.587 5.114 4.527 0.000 0.000 0.364 149 F C -0.129 175.543 175.800 -0.214 0.000 1.120 149 F CA -1.732 56.153 58.000 -0.193 0.000 1.102 149 F CB 0.785 39.737 39.000 -0.080 0.000 1.183 149 F HN 0.211 nan 8.300 nan 0.000 0.476 150 L N 7.000 127.881 121.223 -0.569 0.000 2.380 150 L HA 0.371 4.711 4.340 0.000 0.000 0.273 150 L C -0.227 176.143 176.870 -0.833 0.000 1.138 150 L CA 0.056 54.404 54.840 -0.821 0.000 0.832 150 L CB 0.794 41.860 42.059 -1.654 0.000 1.124 150 L HN 0.576 nan 8.230 nan 0.000 0.454 151 M N 2.633 122.080 119.600 -0.256 0.000 2.267 151 M HA 0.344 4.824 4.480 0.000 0.000 0.289 151 M C 0.128 176.701 176.300 0.456 0.000 1.043 151 M CA -0.414 54.894 55.300 0.013 0.000 0.928 151 M CB 2.074 34.583 32.600 -0.152 0.000 1.613 151 M HN 0.668 nan 8.290 nan 0.000 0.450 152 A N 2.278 125.425 122.820 0.544 0.000 2.095 152 A HA 0.260 4.580 4.320 0.000 0.000 0.212 152 A C 0.506 178.128 177.584 0.063 0.000 1.162 152 A CA 0.772 53.062 52.037 0.421 0.000 0.753 152 A CB 0.401 19.608 19.000 0.346 0.000 0.840 152 A HN 0.818 nan 8.150 nan 0.000 0.468 153 E N -0.419 119.774 120.200 -0.011 0.000 2.392 153 E HA 0.213 4.563 4.350 0.000 0.000 0.269 153 E C -1.693 174.715 176.600 -0.320 0.000 0.924 153 E CA -0.922 55.349 56.400 -0.216 0.000 0.784 153 E CB 1.286 30.814 29.700 -0.285 0.000 1.292 153 E HN 0.091 nan 8.360 nan 0.000 0.447 154 D N 1.540 121.799 120.400 -0.234 0.000 2.367 154 D HA 0.002 4.642 4.640 0.000 0.000 0.255 154 D C -0.409 175.835 176.300 -0.094 0.000 1.300 154 D CA 0.364 54.321 54.000 -0.073 0.000 0.959 154 D CB 0.033 40.846 40.800 0.021 0.000 1.064 154 D HN 0.383 nan 8.370 nan 0.000 0.509 155 H N 2.012 121.210 119.070 0.212 0.000 2.524 155 H HA 0.142 4.698 4.556 0.000 0.000 0.297 155 H C 1.414 176.963 175.328 0.368 0.000 1.115 155 H CA -0.206 56.007 56.048 0.275 0.000 1.027 155 H CB 0.356 30.323 29.762 0.342 0.000 1.591 155 H HN 0.259 nan 8.280 nan 0.000 0.543 156 S N 0.804 116.754 115.700 0.418 0.000 2.440 156 S HA -0.164 4.306 4.470 0.000 0.000 0.238 156 S C 2.362 177.149 174.600 0.311 0.000 1.010 156 S CA 0.846 59.309 58.200 0.439 0.000 0.972 156 S CB 0.100 63.574 63.200 0.457 0.000 0.774 156 S HN 0.621 nan 8.310 nan 0.000 0.501 157 A N 1.073 124.042 122.820 0.248 0.000 2.076 157 A HA -0.014 4.306 4.320 0.000 0.000 0.220 157 A C 1.913 179.577 177.584 0.133 0.000 1.160 157 A CA 1.007 53.144 52.037 0.167 0.000 0.653 157 A CB -0.522 18.564 19.000 0.143 0.000 0.801 157 A HN 0.512 nan 8.150 nan 0.000 0.455 158 L N -0.986 120.330 121.223 0.154 0.000 2.341 158 L HA 0.003 4.344 4.340 0.000 0.000 0.214 158 L C 2.188 179.040 176.870 -0.031 0.000 1.115 158 L CA 0.141 54.995 54.840 0.023 0.000 0.820 158 L CB -0.392 41.622 42.059 -0.075 0.000 0.944 158 L HN 0.365 nan 8.230 nan 0.000 0.452 159 L N 0.471 121.738 121.223 0.074 0.000 2.051 159 L HA -0.208 4.132 4.340 0.000 0.000 0.214 159 L C -0.207 176.681 176.870 0.031 0.000 1.076 159 L CA 1.698 56.579 54.840 0.067 0.000 0.758 159 L CB -1.740 40.434 42.059 0.193 0.000 0.890 159 L HN 0.245 nan 8.230 nan 0.000 0.433 160 P HA -0.095 nan 4.420 nan 0.000 0.222 160 P C 1.193 178.492 177.300 -0.001 0.000 1.147 160 P CA 1.164 64.282 63.100 0.029 0.000 0.790 160 P CB -0.051 31.672 31.700 0.038 0.000 0.780 161 C N -2.120 117.164 119.300 -0.025 0.000 2.906 161 C HA 0.273 4.733 4.460 0.000 0.000 0.274 161 C C 0.878 175.822 174.990 -0.077 0.000 1.257 161 C CA -0.305 58.686 59.018 -0.045 0.000 1.695 161 C CB -1.219 26.493 27.740 -0.047 0.000 1.958 161 C HN 0.104 nan 8.230 nan 0.000 0.619 162 L N 0.599 121.762 121.223 -0.099 0.000 2.325 162 L HA 0.545 4.885 4.340 0.000 0.000 0.278 162 L C 0.718 177.544 176.870 -0.074 0.000 1.023 162 L CA -0.072 54.690 54.840 -0.130 0.000 0.811 162 L CB 1.043 42.955 42.059 -0.245 0.000 1.249 162 L HN 0.187 nan 8.230 nan 0.000 0.431 163 G N 2.733 111.494 108.800 -0.065 0.000 2.977 163 G HA2 0.473 4.434 3.960 0.000 0.000 0.306 163 G HA3 0.473 4.434 3.960 0.000 0.000 0.306 163 G C -0.418 174.463 174.900 -0.032 0.000 0.885 163 G CA -0.155 44.922 45.100 -0.038 0.000 1.649 163 G HN 0.387 nan 8.290 nan 0.000 0.514 164 V N -0.451 119.453 119.914 -0.017 0.000 2.876 164 V HA 0.672 4.792 4.120 0.000 0.000 0.312 164 V C 0.084 176.190 176.094 0.020 0.000 1.085 164 V CA -1.067 61.234 62.300 0.003 0.000 0.945 164 V CB 2.335 34.169 31.823 0.020 0.000 1.017 164 V HN 0.265 nan 8.190 nan 0.000 0.428 165 E N 1.809 122.018 120.200 0.015 0.000 2.460 165 E HA 0.618 4.968 4.350 0.000 0.000 0.200 165 E C 0.542 177.178 176.600 0.059 0.000 1.011 165 E CA 1.012 57.418 56.400 0.010 0.000 0.912 165 E CB 0.980 30.645 29.700 -0.059 0.000 0.953 165 E HN 1.125 nan 8.360 nan 0.000 0.494 166 A N -0.060 122.815 122.820 0.091 0.000 2.515 166 A HA 0.719 5.040 4.320 0.000 0.000 0.296 166 A C -1.375 176.319 177.584 0.184 0.000 1.094 166 A CA -0.705 51.450 52.037 0.198 0.000 0.718 166 A CB 1.937 21.118 19.000 0.301 0.000 1.307 166 A HN 0.016 nan 8.150 nan 0.000 0.408 167 V N 1.819 121.821 119.914 0.146 0.000 2.540 167 V HA 0.536 4.657 4.120 0.000 0.000 0.302 167 V C -0.967 175.191 176.094 0.107 0.000 1.035 167 V CA -0.426 61.864 62.300 -0.016 0.000 0.873 167 V CB 1.517 33.078 31.823 -0.436 0.000 0.992 167 V HN 0.915 nan 8.190 nan 0.000 0.428 168 H N 7.335 126.329 119.070 -0.127 0.000 2.539 168 H HA 0.359 4.915 4.556 0.000 0.000 0.247 168 H C -2.571 172.818 175.328 0.100 0.000 1.363 168 H CA -1.873 54.184 56.048 0.015 0.000 1.371 168 H CB 1.446 31.218 29.762 0.016 0.000 1.438 168 H HN 0.554 nan 8.280 nan 0.000 0.523 169 P HA -0.019 nan 4.420 nan 0.000 0.282 169 P C -0.088 177.044 177.300 -0.279 0.000 1.249 169 P CA -0.292 62.780 63.100 -0.046 0.000 0.806 169 P CB 1.449 33.042 31.700 -0.178 0.000 0.984 170 H N 3.058 121.779 119.070 -0.582 0.000 2.897 170 H HA -0.076 4.480 4.556 0.000 0.000 0.347 170 H C 1.385 176.287 175.328 -0.711 0.000 1.068 170 H CA 0.806 56.050 56.048 -1.341 0.000 1.426 170 H CB 0.578 29.786 29.762 -0.923 0.000 1.410 170 H HN 0.602 nan 8.280 nan 0.000 0.597 171 H N 3.183 121.873 119.070 -0.633 0.000 2.460 171 H HA -0.080 4.476 4.556 0.000 0.000 0.297 171 H C 1.657 176.976 175.328 -0.014 0.000 1.103 171 H CA 1.555 57.457 56.048 -0.244 0.000 1.292 171 H CB -0.218 29.380 29.762 -0.273 0.000 1.376 171 H HN 0.525 nan 8.280 nan 0.000 0.531 172 A N 1.068 123.771 122.820 -0.195 0.000 2.168 172 A HA 0.088 4.408 4.320 0.000 0.000 0.215 172 A C 2.026 179.572 177.584 -0.063 0.000 1.152 172 A CA 0.941 52.908 52.037 -0.116 0.000 0.716 172 A CB -0.507 18.338 19.000 -0.258 0.000 0.794 172 A HN 0.517 nan 8.150 nan 0.000 0.465 173 L N -0.490 120.723 121.223 -0.017 0.000 2.585 173 L HA 0.116 4.457 4.340 0.000 0.000 0.226 173 L C -0.136 176.823 176.870 0.149 0.000 1.113 173 L CA -0.182 54.688 54.840 0.051 0.000 0.876 173 L CB 0.208 42.330 42.059 0.106 0.000 1.072 173 L HN 0.031 nan 8.230 nan 0.000 0.468 174 V N 1.332 121.336 119.914 0.150 0.000 2.389 174 V HA 0.224 4.344 4.120 0.000 0.000 0.264 174 V C 0.497 176.626 176.094 0.057 0.000 1.049 174 V CA -0.052 62.358 62.300 0.185 0.000 0.932 174 V CB 0.481 32.419 31.823 0.192 0.000 1.011 174 V HN 0.382 nan 8.190 nan 0.000 0.475 175 T N 0.022 114.561 114.554 -0.025 0.000 2.887 175 T HA 0.415 4.765 4.350 0.000 0.000 0.292 175 T C 0.783 175.424 174.700 -0.098 0.000 1.087 175 T CA -0.492 61.572 62.100 -0.060 0.000 1.009 175 T CB 2.096 70.913 68.868 -0.085 0.000 1.203 175 T HN 0.520 nan 8.240 nan 0.000 0.518 176 E N 0.526 120.680 120.200 -0.077 0.000 2.085 176 E HA -0.252 4.098 4.350 0.000 0.000 0.194 176 E C 1.818 178.341 176.600 -0.128 0.000 0.994 176 E CA 2.003 58.355 56.400 -0.080 0.000 0.801 176 E CB -0.068 29.597 29.700 -0.057 0.000 0.743 176 E HN 0.853 nan 8.360 nan 0.000 0.453 177 E N 0.150 120.262 120.200 -0.147 0.000 2.072 177 E HA -0.168 4.182 4.350 0.000 0.000 0.191 177 E C 2.083 178.497 176.600 -0.310 0.000 0.985 177 E CA 1.037 57.329 56.400 -0.179 0.000 0.801 177 E CB -0.312 29.302 29.700 -0.144 0.000 0.750 177 E HN 0.263 nan 8.360 nan 0.000 0.452 178 A N 1.601 124.163 122.820 -0.430 0.000 1.902 178 A HA -0.102 4.218 4.320 0.000 0.000 0.217 178 A C 2.534 179.392 177.584 -1.211 0.000 1.181 178 A CA 1.539 53.047 52.037 -0.882 0.000 0.623 178 A CB -0.803 17.652 19.000 -0.908 0.000 0.818 178 A HN 0.199 nan 8.150 nan 0.000 0.443 179 V N -0.144 119.403 119.914 -0.613 0.000 2.407 179 V HA -0.227 3.893 4.120 0.000 0.000 0.248 179 V C 3.019 179.041 176.094 -0.120 0.000 1.055 179 V CA 1.783 63.977 62.300 -0.176 0.000 1.049 179 V CB -1.208 30.624 31.823 0.015 0.000 0.662 179 V HN 0.615 nan 8.190 nan 0.000 0.455 180 A N 0.635 123.352 122.820 -0.172 0.000 1.933 180 A HA -0.096 4.224 4.320 0.000 0.000 0.218 180 A C 2.418 179.940 177.584 -0.102 0.000 1.175 180 A CA 1.947 53.923 52.037 -0.102 0.000 0.628 180 A CB -1.145 17.794 19.000 -0.102 0.000 0.814 180 A HN 0.521 nan 8.150 nan 0.000 0.444 181 G N -1.400 107.265 108.800 -0.224 0.000 2.402 181 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 181 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 181 G C 1.367 176.259 174.900 -0.013 0.000 1.162 181 G CA 0.905 45.901 45.100 -0.175 0.000 0.777 181 G HN 0.591 nan 8.290 nan 0.000 0.539 182 W N 0.898 122.218 121.300 0.033 0.000 2.388 182 W HA 0.130 4.790 4.660 0.000 0.000 0.294 182 W C 2.505 179.044 176.519 0.033 0.000 1.212 182 W CA 0.410 57.782 57.345 0.045 0.000 1.271 182 W CB -0.587 28.903 29.460 0.050 0.000 1.126 182 W HN 0.117 nan 8.180 nan 0.000 0.535 183 R N 0.758 121.385 120.500 0.212 0.000 2.115 183 R HA -0.109 4.231 4.340 0.000 0.000 0.230 183 R C 1.909 178.262 176.300 0.088 0.000 1.111 183 R CA 1.037 57.210 56.100 0.121 0.000 0.976 183 R CB -0.993 29.348 30.300 0.067 0.000 0.870 183 R HN 0.254 nan 8.270 nan 0.000 0.445 184 K N 0.992 121.436 120.400 0.073 0.000 2.211 184 K HA -0.102 4.219 4.320 0.000 0.000 0.204 184 K C 1.333 177.974 176.600 0.069 0.000 1.047 184 K CA 1.279 57.597 56.287 0.052 0.000 0.935 184 K CB 0.131 32.650 32.500 0.031 0.000 0.728 184 K HN 0.054 nan 8.250 nan 0.000 0.452 185 R N -0.889 119.675 120.500 0.106 0.000 2.393 185 R HA 0.110 4.450 4.340 0.000 0.000 0.244 185 R C 0.450 176.809 176.300 0.098 0.000 0.920 185 R CA 0.464 56.626 56.100 0.104 0.000 1.076 185 R CB 0.798 31.181 30.300 0.137 0.000 1.119 185 R HN 0.353 nan 8.270 nan 0.000 0.524 186 G N 2.076 110.933 108.800 0.096 0.000 2.273 186 G HA2 -0.278 3.682 3.960 0.000 0.000 0.280 186 G HA3 -0.278 3.682 3.960 0.000 0.000 0.280 186 G C -0.015 174.948 174.900 0.104 0.000 1.047 186 G CA 0.088 45.239 45.100 0.085 0.000 0.869 186 G HN 0.178 nan 8.290 nan 0.000 0.502 187 L N -0.990 120.314 121.223 0.135 0.000 2.357 187 L HA 0.655 4.995 4.340 0.000 0.000 0.273 187 L C 0.675 177.637 176.870 0.153 0.000 1.080 187 L CA -1.180 53.746 54.840 0.145 0.000 0.803 187 L CB 1.006 43.150 42.059 0.142 0.000 1.174 187 L HN 0.148 nan 8.230 nan 0.000 0.443 188 F N 2.455 122.402 119.950 -0.005 0.000 2.424 188 F HA 0.384 4.911 4.527 0.000 0.000 0.356 188 F C -0.206 175.575 175.800 -0.032 0.000 1.110 188 F CA -0.417 57.562 58.000 -0.035 0.000 1.161 188 F CB 0.953 39.895 39.000 -0.096 0.000 1.115 188 F HN -0.023 nan 8.300 nan 0.000 0.507 189 V N 7.181 126.991 119.914 -0.173 0.000 2.370 189 V HA 0.411 4.531 4.120 0.000 0.000 0.283 189 V C -0.620 175.390 176.094 -0.141 0.000 1.023 189 V CA -0.759 61.468 62.300 -0.122 0.000 0.857 189 V CB 1.239 33.025 31.823 -0.062 0.000 0.985 189 V HN 0.531 nan 8.190 nan 0.000 0.443 190 V N 4.507 124.370 119.914 -0.085 0.000 2.376 190 V HA 0.737 4.857 4.120 0.000 0.000 0.287 190 V C 0.410 176.459 176.094 -0.075 0.000 1.015 190 V CA -0.512 61.715 62.300 -0.120 0.000 0.834 190 V CB 1.515 33.158 31.823 -0.300 0.000 1.001 190 V HN 0.968 nan 8.190 nan 0.000 0.428 191 A N 6.236 129.039 122.820 -0.028 0.000 2.279 191 A HA 0.967 5.287 4.320 0.000 0.000 0.303 191 A C -0.617 177.000 177.584 0.056 0.000 1.108 191 A CA -0.488 51.535 52.037 -0.025 0.000 0.830 191 A CB 1.051 20.022 19.000 -0.048 0.000 1.106 191 A HN 1.070 nan 8.150 nan 0.000 0.493 192 W N -0.472 120.780 121.300 -0.080 0.000 3.213 192 W HA 0.588 5.248 4.660 0.000 0.000 0.318 192 W C -1.770 174.667 176.519 -0.138 0.000 1.248 192 W CA -0.694 56.569 57.345 -0.136 0.000 1.187 192 W CB 0.695 30.053 29.460 -0.171 0.000 1.403 192 W HN 0.516 nan 8.180 nan 0.000 0.556 193 T N 2.240 116.785 114.554 -0.016 0.000 2.772 193 T HA 0.382 4.732 4.350 0.000 0.000 0.288 193 T C -0.449 174.198 174.700 -0.089 0.000 0.994 193 T CA -0.337 61.772 62.100 0.015 0.000 0.951 193 T CB 1.476 70.304 68.868 -0.067 0.000 0.933 193 T HN 0.278 nan 8.240 nan 0.000 0.447 194 V N 5.334 125.176 119.914 -0.119 0.000 2.334 194 V HA 0.285 4.405 4.120 0.000 0.000 0.267 194 V C 0.552 176.571 176.094 -0.125 0.000 1.040 194 V CA -0.640 61.537 62.300 -0.206 0.000 0.866 194 V CB 0.566 32.281 31.823 -0.181 0.000 1.019 194 V HN 0.789 nan 8.190 nan 0.000 0.468 195 N N 3.158 121.781 118.700 -0.129 0.000 2.184 195 N HA 0.159 4.899 4.740 0.000 0.000 0.206 195 N C 0.178 175.647 175.510 -0.069 0.000 1.151 195 N CA -0.024 52.985 53.050 -0.068 0.000 0.878 195 N CB 1.177 39.644 38.487 -0.033 0.000 1.014 195 N HN 0.692 nan 8.380 nan 0.000 0.512 196 E N 0.260 120.399 120.200 -0.101 0.000 2.238 196 E HA 0.142 4.492 4.350 0.000 0.000 0.267 196 E C 0.423 176.978 176.600 -0.074 0.000 0.887 196 E CA -0.437 55.916 56.400 -0.078 0.000 0.769 196 E CB 2.526 32.177 29.700 -0.082 0.000 1.187 196 E HN 0.074 nan 8.360 nan 0.000 0.416 197 E N 2.755 122.925 120.200 -0.050 0.000 2.058 197 E HA -0.201 4.150 4.350 0.000 0.000 0.194 197 E C 1.720 178.293 176.600 -0.046 0.000 0.997 197 E CA 1.737 58.112 56.400 -0.043 0.000 0.801 197 E CB -0.151 29.532 29.700 -0.030 0.000 0.746 197 E HN 0.767 nan 8.360 nan 0.000 0.450 198 G N 0.791 109.564 108.800 -0.044 0.000 2.459 198 G HA2 -0.362 3.598 3.960 0.000 0.000 0.217 198 G HA3 -0.362 3.598 3.960 0.000 0.000 0.217 198 G C 1.540 176.409 174.900 -0.050 0.000 1.183 198 G CA 1.105 46.181 45.100 -0.039 0.000 0.776 198 G HN 0.360 nan 8.290 nan 0.000 0.552 199 E N 0.955 121.109 120.200 -0.077 0.000 2.110 199 E HA 0.054 4.404 4.350 0.000 0.000 0.193 199 E C 2.665 179.206 176.600 -0.100 0.000 0.988 199 E CA 1.452 57.791 56.400 -0.103 0.000 0.804 199 E CB -0.593 28.985 29.700 -0.203 0.000 0.745 199 E HN 0.297 nan 8.360 nan 0.000 0.458 200 A N 1.000 123.760 122.820 -0.099 0.000 1.908 200 A HA -0.204 4.116 4.320 0.000 0.000 0.218 200 A C 2.197 179.750 177.584 -0.052 0.000 1.181 200 A CA 1.758 53.748 52.037 -0.078 0.000 0.627 200 A CB -0.495 18.465 19.000 -0.067 0.000 0.818 200 A HN 0.243 nan 8.150 nan 0.000 0.445 201 R N -1.000 119.474 120.500 -0.044 0.000 2.115 201 R HA -0.073 4.268 4.340 0.000 0.000 0.230 201 R C 2.463 178.746 176.300 -0.028 0.000 1.111 201 R CA 1.205 57.286 56.100 -0.032 0.000 0.976 201 R CB -0.360 29.924 30.300 -0.027 0.000 0.870 201 R HN 0.587 nan 8.270 nan 0.000 0.445 202 R N 1.414 121.896 120.500 -0.029 0.000 2.073 202 R HA -0.096 4.244 4.340 0.000 0.000 0.234 202 R C 2.224 178.514 176.300 -0.015 0.000 1.134 202 R CA 1.254 57.342 56.100 -0.020 0.000 0.952 202 R CB -0.224 30.067 30.300 -0.016 0.000 0.850 202 R HN 0.166 nan 8.270 nan 0.000 0.433 203 L N 0.620 121.831 121.223 -0.020 0.000 2.056 203 L HA -0.175 4.165 4.340 0.000 0.000 0.207 203 L C 2.457 179.316 176.870 -0.018 0.000 1.078 203 L CA 1.091 55.924 54.840 -0.011 0.000 0.749 203 L CB -0.370 41.677 42.059 -0.021 0.000 0.901 203 L HN 0.263 nan 8.230 nan 0.000 0.433 204 L N -0.391 120.816 121.223 -0.028 0.000 2.141 204 L HA -0.147 4.193 4.340 0.000 0.000 0.209 204 L C 2.823 179.677 176.870 -0.027 0.000 1.094 204 L CA 0.905 55.726 54.840 -0.032 0.000 0.763 204 L CB -0.736 41.303 42.059 -0.033 0.000 0.908 204 L HN 0.243 nan 8.230 nan 0.000 0.437 205 A N 0.032 122.839 122.820 -0.022 0.000 2.019 205 A HA -0.112 4.208 4.320 0.000 0.000 0.219 205 A C 2.114 179.688 177.584 -0.017 0.000 1.164 205 A CA 1.155 53.181 52.037 -0.019 0.000 0.644 205 A CB -0.510 18.480 19.000 -0.017 0.000 0.805 205 A HN 0.416 nan 8.150 nan 0.000 0.449 206 L N -1.305 119.910 121.223 -0.014 0.000 2.599 206 L HA 0.167 4.507 4.340 0.000 0.000 0.230 206 L C 1.587 178.450 176.870 -0.011 0.000 1.141 206 L CA 0.518 55.353 54.840 -0.008 0.000 0.877 206 L CB -0.231 41.832 42.059 0.007 0.000 1.009 206 L HN 0.575 nan 8.230 nan 0.000 0.447 207 G N 0.286 109.071 108.800 -0.024 0.000 2.137 207 G HA2 -0.256 3.704 3.960 0.000 0.000 0.237 207 G HA3 -0.256 3.704 3.960 0.000 0.000 0.237 207 G C 0.027 174.886 174.900 -0.068 0.000 1.002 207 G CA -0.384 44.691 45.100 -0.041 0.000 0.702 207 G HN 0.114 nan 8.290 nan 0.000 0.515 208 L N 0.731 121.916 121.223 -0.063 0.000 2.492 208 L HA 0.260 4.600 4.340 0.000 0.000 0.280 208 L C 1.480 178.222 176.870 -0.213 0.000 1.240 208 L CA 0.931 55.705 54.840 -0.109 0.000 0.831 208 L CB 0.459 42.479 42.059 -0.066 0.000 1.100 208 L HN 0.211 nan 8.230 nan 0.000 0.505 209 D N 0.666 120.827 120.400 -0.399 0.000 2.354 209 D HA 0.206 4.846 4.640 0.000 0.000 0.209 209 D C 0.570 176.636 176.300 -0.390 0.000 1.015 209 D CA 0.692 54.283 54.000 -0.681 0.000 0.867 209 D CB 0.801 40.488 40.800 -1.855 0.000 0.933 209 D HN 0.606 nan 8.370 nan 0.000 0.520 210 G N 0.190 108.880 108.800 -0.183 0.000 2.579 210 G HA2 0.534 4.494 3.960 0.000 0.000 0.292 210 G HA3 0.534 4.494 3.960 0.000 0.000 0.292 210 G C -1.870 173.029 174.900 -0.002 0.000 1.484 210 G CA -0.693 44.409 45.100 0.003 0.000 0.813 210 G HN 0.010 nan 8.290 nan 0.000 0.515 211 L N 0.733 121.971 121.223 0.025 0.000 2.431 211 L HA 0.587 4.927 4.340 0.000 0.000 0.266 211 L C -0.672 176.222 176.870 0.039 0.000 0.978 211 L CA -0.789 54.059 54.840 0.014 0.000 0.822 211 L CB 2.530 44.582 42.059 -0.012 0.000 1.310 211 L HN 0.377 nan 8.230 nan 0.000 0.409 212 I N 1.919 122.519 120.570 0.049 0.000 2.339 212 I HA 0.703 4.873 4.170 0.000 0.000 0.290 212 I C 0.331 176.467 176.117 0.031 0.000 0.994 212 I CA -0.197 61.139 61.300 0.061 0.000 1.191 212 I CB 1.834 39.878 38.000 0.075 0.000 1.343 212 I HN 0.687 nan 8.210 nan 0.000 0.458 213 G N 3.501 112.332 108.800 0.052 0.000 2.690 213 G HA2 0.287 4.247 3.960 0.000 0.000 0.291 213 G HA3 0.287 4.247 3.960 0.000 0.000 0.291 213 G C -0.507 174.452 174.900 0.097 0.000 1.403 213 G CA -0.360 44.763 45.100 0.039 0.000 0.864 213 G HN 0.472 nan 8.290 nan 0.000 0.480 214 D N -0.366 120.089 120.400 0.091 0.000 2.348 214 D HA 0.059 4.700 4.640 0.000 0.000 0.211 214 D C 0.721 177.041 176.300 0.032 0.000 0.998 214 D CA 0.612 54.665 54.000 0.088 0.000 0.873 214 D CB 0.495 41.352 40.800 0.096 0.000 0.925 214 D HN 0.223 nan 8.370 nan 0.000 0.524 215 R N 0.562 121.072 120.500 0.018 0.000 2.371 215 R HA 0.248 4.588 4.340 0.000 0.000 0.312 215 R C -1.926 174.373 176.300 -0.001 0.000 0.980 215 R CA -1.498 54.603 56.100 0.003 0.000 0.867 215 R CB 2.000 32.297 30.300 -0.004 0.000 1.163 215 R HN -0.167 nan 8.270 nan 0.000 0.492 216 P HA -0.270 nan 4.420 nan 0.000 0.215 216 P C 1.135 178.432 177.300 -0.005 0.000 1.153 216 P CA 1.164 64.261 63.100 -0.005 0.000 0.853 216 P CB 0.293 31.988 31.700 -0.009 0.000 0.788 217 E N -0.087 120.109 120.200 -0.005 0.000 2.118 217 E HA -0.143 4.208 4.350 0.000 0.000 0.195 217 E C 1.806 178.401 176.600 -0.008 0.000 0.992 217 E CA 1.501 57.897 56.400 -0.006 0.000 0.804 217 E CB -1.429 28.268 29.700 -0.005 0.000 0.741 217 E HN 0.114 nan 8.360 nan 0.000 0.458 218 V N 1.503 121.410 119.914 -0.012 0.000 2.453 218 V HA -0.175 3.945 4.120 0.000 0.000 0.247 218 V C 2.549 178.633 176.094 -0.018 0.000 1.048 218 V CA 1.317 63.606 62.300 -0.018 0.000 1.049 218 V CB -0.422 31.386 31.823 -0.025 0.000 0.672 218 V HN 0.205 nan 8.190 nan 0.000 0.457 219 L N -1.150 120.065 121.223 -0.013 0.000 2.209 219 L HA 0.002 4.343 4.340 0.000 0.000 0.207 219 L C 2.341 179.207 176.870 -0.006 0.000 1.094 219 L CA 0.756 55.590 54.840 -0.010 0.000 0.790 219 L CB -0.500 41.556 42.059 -0.004 0.000 0.932 219 L HN 0.254 nan 8.230 nan 0.000 0.447 220 L N 0.832 122.053 121.223 -0.004 0.000 2.021 220 L HA -0.183 4.157 4.340 0.000 0.000 0.215 220 L C 0.020 176.890 176.870 -0.002 0.000 1.074 220 L CA 1.681 56.520 54.840 -0.001 0.000 0.760 220 L CB -1.778 40.281 42.059 0.000 0.000 0.889 220 L HN 0.302 nan 8.230 nan 0.000 0.433 221 P HA -0.063 nan 4.420 nan 0.000 0.233 221 P C 0.369 177.665 177.300 -0.007 0.000 1.167 221 P CA 0.708 63.805 63.100 -0.005 0.000 0.770 221 P CB 0.041 31.738 31.700 -0.006 0.000 0.837 222 L N -0.133 121.085 121.223 -0.009 0.000 2.410 222 L HA 0.382 4.722 4.340 0.000 0.000 0.273 222 L C 1.607 178.471 176.870 -0.010 0.000 1.152 222 L CA 0.801 55.633 54.840 -0.013 0.000 0.855 222 L CB -0.102 41.947 42.059 -0.016 0.000 1.129 222 L HN 0.210 nan 8.230 nan 0.000 0.463 223 G N 2.534 111.327 108.800 -0.012 0.000 2.964 223 G HA2 0.129 4.089 3.960 0.000 0.000 0.229 223 G HA3 0.129 4.089 3.960 0.000 0.000 0.229 223 G C -0.162 174.734 174.900 -0.007 0.000 1.395 223 G CA -0.271 44.823 45.100 -0.010 0.000 1.060 223 G HN 1.161 nan 8.290 nan 0.000 0.568 224 G N 0.000 108.798 108.800 -0.003 0.000 5.446 224 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 224 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 224 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925