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 3h0u_1_C DATA FIRST_RESID 8 DATA SEQUENCE TASYETIKAR LDGTVLSATF NAPPMNLIGP EVVRDLVALL EELAHPTAPR DATA SEQUENCE VVIFDSADAD FFFPHVDMTK VPEYTAEAAK AGGPGDASLG MLFRKLSQLP DATA SEQUENCE AVTIAKLRGR ARGAGSEFLL ACDMRFASRE NAILGQPEVG IGAPPGAGAI DATA SEQUENCE QHLTRLLGRG RALEAVLTSS DFDADLAERY GWVNRAVPDA ELDEFVAGIA DATA SEQUENCE ARMSGFPRDA LIAAKSAINA ISLPAPAEVR ADAALFQQLV RGEKVQQRTA DATA SEQUENCE ELFKQGFQTR GATELDLGDA LGHL 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.662 174.700 -0.064 0.000 1.109 8 T CA 0.000 62.085 62.100 -0.026 0.000 1.349 8 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 9 A N 2.392 125.157 122.820 -0.092 0.000 2.450 9 A HA 0.646 4.966 4.320 0.001 0.000 0.255 9 A C 0.486 177.871 177.584 -0.331 0.000 1.096 9 A CA 0.108 51.996 52.037 -0.249 0.000 0.778 9 A CB 0.174 18.968 19.000 -0.342 0.000 1.031 9 A HN 0.691 nan 8.150 nan 0.000 0.494 10 S N 0.454 115.951 115.700 -0.337 0.000 2.638 10 S HA 0.735 5.205 4.470 0.001 0.000 0.298 10 S C -1.033 173.318 174.600 -0.414 0.000 1.111 10 S CA -0.193 57.858 58.200 -0.247 0.000 1.027 10 S CB 0.512 63.657 63.200 -0.092 0.000 1.064 10 S HN 0.533 nan 8.310 nan 0.000 0.525 11 Y N 0.251 120.556 120.300 0.009 0.000 2.630 11 Y HA 0.355 4.906 4.550 0.001 0.000 0.337 11 Y C 1.542 177.457 175.900 0.024 0.000 1.051 11 Y CA -0.865 57.250 58.100 0.025 0.000 1.121 11 Y CB 0.682 39.168 38.460 0.043 0.000 1.299 11 Y HN 0.753 nan 8.280 nan 0.000 0.498 12 E N -0.087 120.234 120.200 0.202 0.000 2.097 12 E HA -0.215 4.135 4.350 0.001 0.000 0.196 12 E C 1.172 177.844 176.600 0.121 0.000 1.000 12 E CA 2.313 58.787 56.400 0.123 0.000 0.804 12 E CB 0.079 29.842 29.700 0.105 0.000 0.740 12 E HN 0.825 nan 8.360 nan 0.000 0.454 13 T N -2.347 112.300 114.554 0.155 0.000 3.044 13 T HA 0.310 4.661 4.350 0.001 0.000 0.260 13 T C 0.621 175.414 174.700 0.156 0.000 1.019 13 T CA -0.393 61.796 62.100 0.147 0.000 0.921 13 T CB 0.165 69.129 68.868 0.160 0.000 1.053 13 T HN 0.010 nan 8.240 nan 0.000 0.533 14 I N 2.141 122.795 120.570 0.141 0.000 2.476 14 I HA 0.416 4.587 4.170 0.001 0.000 0.281 14 I C -0.942 175.228 176.117 0.089 0.000 1.040 14 I CA -1.124 60.196 61.300 0.034 0.000 1.094 14 I CB 1.748 39.736 38.000 -0.019 0.000 1.219 14 I HN -0.168 nan 8.210 nan 0.000 0.450 15 K N 5.333 125.728 120.400 -0.008 0.000 2.248 15 K HA 0.725 5.045 4.320 0.001 0.000 0.281 15 K C -0.403 176.181 176.600 -0.027 0.000 1.054 15 K CA -0.320 55.964 56.287 -0.005 0.000 0.903 15 K CB 1.989 34.475 32.500 -0.024 0.000 1.077 15 K HN 0.657 nan 8.250 nan 0.000 0.474 16 A N 4.064 126.882 122.820 -0.004 0.000 2.343 16 A HA 0.674 4.994 4.320 0.001 0.000 0.316 16 A C -0.452 177.114 177.584 -0.030 0.000 1.104 16 A CA -0.959 51.069 52.037 -0.014 0.000 0.768 16 A CB 0.899 19.923 19.000 0.039 0.000 1.213 16 A HN 0.784 nan 8.150 nan 0.000 0.456 17 R N 1.654 122.129 120.500 -0.042 0.000 2.561 17 R HA 0.742 5.083 4.340 0.001 0.000 0.297 17 R C -1.748 174.527 176.300 -0.041 0.000 0.969 17 R CA -0.727 55.350 56.100 -0.038 0.000 0.879 17 R CB 1.408 31.686 30.300 -0.038 0.000 1.178 17 R HN 0.474 nan 8.270 nan 0.000 0.445 18 L N 2.531 123.734 121.223 -0.033 0.000 2.296 18 L HA 0.450 4.790 4.340 0.001 0.000 0.286 18 L C -1.219 175.633 176.870 -0.031 0.000 1.023 18 L CA -0.076 54.745 54.840 -0.032 0.000 0.812 18 L CB 1.560 43.606 42.059 -0.022 0.000 1.223 18 L HN 0.715 nan 8.230 nan 0.000 0.421 19 D N 5.434 125.813 120.400 -0.035 0.000 2.420 19 D HA 0.466 5.106 4.640 0.001 0.000 0.255 19 D C 0.677 176.957 176.300 -0.033 0.000 1.185 19 D CA 0.544 54.524 54.000 -0.033 0.000 0.904 19 D CB 1.556 42.334 40.800 -0.037 0.000 1.102 19 D HN 0.853 nan 8.370 nan 0.000 0.534 20 G N 2.925 111.709 108.800 -0.026 0.000 2.601 20 G HA2 -0.362 3.598 3.960 0.001 0.000 0.306 20 G HA3 -0.362 3.598 3.960 0.001 0.000 0.306 20 G C 0.908 175.794 174.900 -0.023 0.000 1.172 20 G CA 0.759 45.845 45.100 -0.023 0.000 0.966 20 G HN 0.468 nan 8.290 nan 0.000 0.542 21 T N 0.260 114.796 114.554 -0.030 0.000 3.129 21 T HA 0.531 4.881 4.350 0.001 0.000 0.267 21 T C -0.078 174.597 174.700 -0.042 0.000 1.018 21 T CA 0.877 62.961 62.100 -0.028 0.000 0.903 21 T CB -0.171 68.683 68.868 -0.024 0.000 1.067 21 T HN 0.744 nan 8.240 nan 0.000 0.549 22 V N 2.837 122.721 119.914 -0.050 0.000 2.378 22 V HA 0.551 4.671 4.120 0.001 0.000 0.288 22 V C -0.440 175.613 176.094 -0.068 0.000 1.016 22 V CA -1.085 61.177 62.300 -0.064 0.000 0.840 22 V CB 1.457 33.238 31.823 -0.069 0.000 0.994 22 V HN 0.286 nan 8.190 nan 0.000 0.431 23 L N 4.888 126.059 121.223 -0.087 0.000 2.275 23 L HA 0.572 4.913 4.340 0.001 0.000 0.288 23 L C 0.360 177.146 176.870 -0.140 0.000 1.046 23 L CA 0.746 55.526 54.840 -0.100 0.000 0.805 23 L CB 1.720 43.717 42.059 -0.104 0.000 1.193 23 L HN 0.633 nan 8.230 nan 0.000 0.426 24 S N 4.644 120.276 115.700 -0.115 0.000 2.420 24 S HA 0.770 5.241 4.470 0.001 0.000 0.313 24 S C -0.220 174.297 174.600 -0.139 0.000 1.079 24 S CA -0.494 57.633 58.200 -0.122 0.000 1.104 24 S CB 1.026 64.181 63.200 -0.076 0.000 0.969 24 S HN 0.822 nan 8.310 nan 0.000 0.471 25 A N 3.486 126.181 122.820 -0.209 0.000 2.273 25 A HA 0.668 4.989 4.320 0.001 0.000 0.315 25 A C 0.007 177.446 177.584 -0.242 0.000 1.256 25 A CA -0.637 51.270 52.037 -0.217 0.000 0.851 25 A CB 0.481 19.320 19.000 -0.268 0.000 1.172 25 A HN 0.556 nan 8.150 nan 0.000 0.508 26 T N 3.038 117.441 114.554 -0.253 0.000 2.770 26 T HA 0.484 4.835 4.350 0.001 0.000 0.283 26 T C -0.575 173.922 174.700 -0.339 0.000 0.988 26 T CA 0.020 61.964 62.100 -0.260 0.000 0.957 26 T CB 0.045 68.828 68.868 -0.141 0.000 0.930 26 T HN 0.342 nan 8.240 nan 0.000 0.443 27 F N 3.044 122.870 119.950 -0.207 0.000 2.467 27 F HA 0.293 4.821 4.527 0.001 0.000 0.362 27 F C 1.177 176.861 175.800 -0.194 0.000 1.090 27 F CA -0.489 57.379 58.000 -0.220 0.000 1.202 27 F CB 0.324 39.047 39.000 -0.462 0.000 1.113 27 F HN 0.529 nan 8.300 nan 0.000 0.541 28 N N 2.201 120.949 118.700 0.079 0.000 2.685 28 N HA 0.573 5.314 4.740 0.001 0.000 0.252 28 N C -1.465 174.080 175.510 0.058 0.000 1.261 28 N CA -0.154 52.914 53.050 0.030 0.000 0.768 28 N CB 0.540 39.028 38.487 0.003 0.000 1.304 28 N HN 0.654 nan 8.380 nan 0.000 0.536 29 A N 3.401 126.253 122.820 0.054 0.000 3.030 29 A HA 0.450 4.770 4.320 0.001 0.000 0.335 29 A C -2.652 174.940 177.584 0.013 0.000 1.089 29 A CA -1.172 50.894 52.037 0.049 0.000 0.807 29 A CB 0.307 19.351 19.000 0.073 0.000 1.099 29 A HN 0.376 nan 8.150 nan 0.000 0.474 30 P HA 0.177 nan 4.420 nan 0.000 0.270 30 P C -1.467 175.826 177.300 -0.011 0.000 1.223 30 P CA -0.760 62.338 63.100 -0.003 0.000 0.785 30 P CB 0.557 32.260 31.700 0.005 0.000 0.923 31 P HA 0.047 nan 4.420 nan 0.000 0.224 31 P C 0.640 177.918 177.300 -0.037 0.000 1.157 31 P CA 1.445 64.532 63.100 -0.022 0.000 0.799 31 P CB 0.169 31.857 31.700 -0.020 0.000 0.809 32 M N -4.114 115.431 119.600 -0.090 0.000 3.039 32 M HA 0.415 4.895 4.480 0.001 0.000 0.442 32 M C -0.702 175.479 176.300 -0.198 0.000 1.408 32 M CA -0.415 54.794 55.300 -0.152 0.000 0.804 32 M CB 0.038 32.455 32.600 -0.304 0.000 1.471 32 M HN -0.364 nan 8.290 nan 0.000 0.516 33 N N 1.658 120.301 118.700 -0.095 0.000 2.747 33 N HA -0.115 4.625 4.740 0.001 0.000 0.249 33 N C -0.787 174.698 175.510 -0.042 0.000 1.107 33 N CA 0.643 53.676 53.050 -0.029 0.000 0.707 33 N CB -1.520 36.949 38.487 -0.029 0.000 1.054 33 N HN 0.654 nan 8.380 nan 0.000 0.555 34 L N 0.387 121.503 121.223 -0.179 0.000 2.514 34 L HA 0.064 4.405 4.340 0.001 0.000 0.280 34 L C 1.137 177.876 176.870 -0.218 0.000 1.223 34 L CA 0.184 54.868 54.840 -0.260 0.000 0.864 34 L CB 0.253 42.155 42.059 -0.261 0.000 1.118 34 L HN 0.146 nan 8.230 nan 0.000 0.494 35 I N 2.882 123.236 120.570 -0.360 0.000 2.372 35 I HA 0.123 4.294 4.170 0.001 0.000 0.298 35 I C 0.937 176.830 176.117 -0.375 0.000 1.137 35 I CA 0.158 61.157 61.300 -0.501 0.000 1.314 35 I CB -0.040 37.521 38.000 -0.731 0.000 1.444 35 I HN 0.649 nan 8.210 nan 0.000 0.541 36 G N 6.690 115.369 108.800 -0.202 0.000 2.938 36 G HA2 0.446 4.407 3.960 0.001 0.000 0.258 36 G HA3 0.446 4.407 3.960 0.001 0.000 0.258 36 G C -1.975 172.932 174.900 0.013 0.000 1.356 36 G CA -0.858 44.217 45.100 -0.041 0.000 1.052 36 G HN 0.264 nan 8.290 nan 0.000 0.550 37 P HA -0.047 nan 4.420 nan 0.000 0.217 37 P C 1.019 178.353 177.300 0.056 0.000 1.150 37 P CA 1.193 64.353 63.100 0.101 0.000 0.832 37 P CB 0.365 32.119 31.700 0.090 0.000 0.787 38 E N -0.182 120.045 120.200 0.045 0.000 2.072 38 E HA -0.092 4.258 4.350 0.001 0.000 0.191 38 E C 2.180 178.809 176.600 0.048 0.000 0.985 38 E CA 0.785 57.216 56.400 0.051 0.000 0.801 38 E CB -1.330 28.403 29.700 0.055 0.000 0.750 38 E HN -0.007 nan 8.360 nan 0.000 0.452 39 V N 0.416 120.343 119.914 0.021 0.000 2.287 39 V HA -0.251 3.870 4.120 0.001 0.000 0.248 39 V C 2.213 178.302 176.094 -0.009 0.000 1.053 39 V CA 1.498 63.806 62.300 0.013 0.000 1.027 39 V CB -0.473 31.293 31.823 -0.096 0.000 0.646 39 V HN 0.141 nan 8.190 nan 0.000 0.447 40 V N 0.051 119.941 119.914 -0.040 0.000 2.295 40 V HA -0.268 3.853 4.120 0.001 0.000 0.246 40 V C 2.572 178.679 176.094 0.022 0.000 1.049 40 V CA 2.378 64.666 62.300 -0.019 0.000 1.024 40 V CB -0.840 30.977 31.823 -0.011 0.000 0.648 40 V HN 0.520 nan 8.190 nan 0.000 0.447 41 R N 0.271 120.792 120.500 0.034 0.000 2.096 41 R HA -0.242 4.098 4.340 0.001 0.000 0.240 41 R C 2.001 178.314 176.300 0.021 0.000 1.139 41 R CA 2.465 58.590 56.100 0.042 0.000 0.952 41 R CB -0.483 29.852 30.300 0.058 0.000 0.854 41 R HN 0.511 nan 8.270 nan 0.000 0.436 42 D N 0.516 120.918 120.400 0.003 0.000 2.144 42 D HA -0.143 4.498 4.640 0.001 0.000 0.200 42 D C 1.865 178.017 176.300 -0.246 0.000 0.978 42 D CA 0.695 54.614 54.000 -0.136 0.000 0.833 42 D CB -0.220 40.541 40.800 -0.065 0.000 0.961 42 D HN 0.194 nan 8.370 nan 0.000 0.470 43 L N 0.706 121.909 121.223 -0.033 0.000 2.046 43 L HA -0.129 4.212 4.340 0.001 0.000 0.208 43 L C 2.211 179.105 176.870 0.041 0.000 1.077 43 L CA 1.235 56.113 54.840 0.064 0.000 0.747 43 L CB -0.454 41.713 42.059 0.180 0.000 0.896 43 L HN -0.146 nan 8.230 nan 0.000 0.432 44 V N 0.126 120.060 119.914 0.033 0.000 2.287 44 V HA -0.337 3.783 4.120 0.001 0.000 0.248 44 V C 2.799 178.909 176.094 0.027 0.000 1.053 44 V CA 1.771 64.096 62.300 0.041 0.000 1.027 44 V CB -1.408 30.441 31.823 0.042 0.000 0.646 44 V HN 0.621 nan 8.190 nan 0.000 0.447 45 A N -0.306 122.513 122.820 -0.003 0.000 1.902 45 A HA -0.198 4.122 4.320 0.001 0.000 0.217 45 A C 2.166 179.764 177.584 0.024 0.000 1.181 45 A CA 2.100 54.165 52.037 0.047 0.000 0.623 45 A CB -0.594 18.495 19.000 0.150 0.000 0.818 45 A HN 0.461 nan 8.150 nan 0.000 0.443 46 L N -0.058 121.074 121.223 -0.153 0.000 2.046 46 L HA -0.116 4.224 4.340 0.001 0.000 0.208 46 L C 2.261 179.152 176.870 0.036 0.000 1.077 46 L CA 1.681 56.487 54.840 -0.057 0.000 0.747 46 L CB -0.479 41.510 42.059 -0.117 0.000 0.896 46 L HN 0.411 nan 8.230 nan 0.000 0.432 47 L N -0.678 120.577 121.223 0.055 0.000 2.083 47 L HA -0.206 4.134 4.340 0.001 0.000 0.209 47 L C 2.568 179.443 176.870 0.010 0.000 1.083 47 L CA 1.454 56.333 54.840 0.065 0.000 0.752 47 L CB -0.660 41.453 42.059 0.089 0.000 0.899 47 L HN 0.363 nan 8.230 nan 0.000 0.433 48 E N 0.930 121.133 120.200 0.004 0.000 2.051 48 E HA -0.236 4.115 4.350 0.001 0.000 0.192 48 E C 2.212 178.673 176.600 -0.233 0.000 0.991 48 E CA 2.011 58.394 56.400 -0.027 0.000 0.799 48 E CB -0.045 29.681 29.700 0.044 0.000 0.748 48 E HN 0.432 nan 8.360 nan 0.000 0.449 49 E N 0.651 120.725 120.200 -0.211 0.000 2.077 49 E HA -0.108 4.243 4.350 0.001 0.000 0.193 49 E C 2.117 178.446 176.600 -0.452 0.000 0.989 49 E CA 1.496 57.642 56.400 -0.422 0.000 0.800 49 E CB -1.025 28.654 29.700 -0.035 0.000 0.746 49 E HN 0.398 nan 8.360 nan 0.000 0.452 50 L N -0.306 120.810 121.223 -0.178 0.000 2.551 50 L HA 0.137 4.478 4.340 0.001 0.000 0.228 50 L C 2.731 179.559 176.870 -0.070 0.000 1.153 50 L CA 0.569 55.360 54.840 -0.081 0.000 0.851 50 L CB -0.014 42.047 42.059 0.002 0.000 0.959 50 L HN 0.429 nan 8.230 nan 0.000 0.451 51 A N -1.639 121.104 122.820 -0.127 0.000 2.169 51 A HA -0.000 4.320 4.320 0.001 0.000 0.212 51 A C 0.609 178.242 177.584 0.081 0.000 1.153 51 A CA -0.027 52.001 52.037 -0.014 0.000 0.756 51 A CB -0.582 18.429 19.000 0.018 0.000 0.813 51 A HN 0.399 nan 8.150 nan 0.000 0.471 52 H N -0.181 118.916 119.070 0.046 0.000 2.707 52 H HA 0.142 4.698 4.556 0.001 0.000 0.359 52 H C -1.420 173.927 175.328 0.032 0.000 1.113 52 H CA -1.919 54.151 56.048 0.038 0.000 1.422 52 H CB 0.614 30.398 29.762 0.038 0.000 1.443 52 H HN 0.076 nan 8.280 nan 0.000 0.591 53 P HA -0.165 nan 4.420 nan 0.000 0.217 53 P C 1.110 178.455 177.300 0.076 0.000 1.148 53 P CA 1.592 64.745 63.100 0.088 0.000 0.828 53 P CB 0.166 31.901 31.700 0.058 0.000 0.783 54 T N -4.469 110.136 114.554 0.085 0.000 3.176 54 T HA 0.592 4.942 4.350 0.001 0.000 0.263 54 T C 0.712 175.455 174.700 0.070 0.000 1.021 54 T CA -0.457 61.682 62.100 0.064 0.000 0.905 54 T CB -0.536 68.360 68.868 0.048 0.000 1.057 54 T HN 0.043 nan 8.240 nan 0.000 0.558 55 A N 3.148 126.020 122.820 0.087 0.000 2.475 55 A HA 0.506 4.827 4.320 0.001 0.000 0.239 55 A C -1.846 175.756 177.584 0.031 0.000 1.087 55 A CA -1.198 50.875 52.037 0.059 0.000 0.779 55 A CB -0.377 18.646 19.000 0.039 0.000 1.036 55 A HN 0.382 nan 8.150 nan 0.000 0.506 56 P HA 0.088 nan 4.420 nan 0.000 0.266 56 P C 0.192 177.489 177.300 -0.005 0.000 1.195 56 P CA 0.058 63.154 63.100 -0.006 0.000 0.768 56 P CB 0.487 32.172 31.700 -0.026 0.000 0.838 57 R N 0.755 121.250 120.500 -0.007 0.000 2.120 57 R HA 0.037 4.378 4.340 0.001 0.000 0.234 57 R C 0.326 176.618 176.300 -0.014 0.000 1.123 57 R CA 0.966 57.065 56.100 -0.002 0.000 0.975 57 R CB -0.016 30.280 30.300 -0.006 0.000 0.866 57 R HN 0.350 nan 8.270 nan 0.000 0.446 58 V N 0.488 120.380 119.914 -0.037 0.000 2.841 58 V HA 0.337 4.458 4.120 0.001 0.000 0.310 58 V C -0.713 175.328 176.094 -0.087 0.000 1.090 58 V CA -0.901 61.368 62.300 -0.050 0.000 0.930 58 V CB 2.489 34.277 31.823 -0.059 0.000 1.014 58 V HN -0.263 nan 8.190 nan 0.000 0.425 59 V N 5.046 124.885 119.914 -0.125 0.000 2.531 59 V HA 0.543 4.664 4.120 0.001 0.000 0.301 59 V C -0.444 175.478 176.094 -0.286 0.000 1.034 59 V CA -0.436 61.704 62.300 -0.267 0.000 0.865 59 V CB 1.938 33.505 31.823 -0.426 0.000 0.995 59 V HN 0.709 nan 8.190 nan 0.000 0.424 60 I N 4.904 125.319 120.570 -0.259 0.000 2.321 60 I HA 0.432 4.602 4.170 0.001 0.000 0.291 60 I C -0.860 175.153 176.117 -0.172 0.000 0.998 60 I CA -0.128 61.102 61.300 -0.117 0.000 1.227 60 I CB 1.012 38.997 38.000 -0.025 0.000 1.368 60 I HN 0.399 nan 8.210 nan 0.000 0.466 61 F N 5.437 125.504 119.950 0.196 0.000 2.420 61 F HA 0.378 4.905 4.527 0.001 0.000 0.342 61 F C 0.395 176.384 175.800 0.316 0.000 1.113 61 F CA -0.481 57.682 58.000 0.272 0.000 1.059 61 F CB 0.978 40.350 39.000 0.619 0.000 1.128 61 F HN 0.488 nan 8.300 nan 0.000 0.475 62 D N 0.218 120.781 120.400 0.270 0.000 2.744 62 D HA 0.489 5.130 4.640 0.001 0.000 0.304 62 D C -1.401 174.681 176.300 -0.363 0.000 1.179 62 D CA -0.742 53.299 54.000 0.070 0.000 1.024 62 D CB 1.741 42.581 40.800 0.067 0.000 1.453 62 D HN 0.316 nan 8.370 nan 0.000 0.529 63 S N -1.771 113.673 115.700 -0.426 0.000 2.526 63 S HA 0.615 5.086 4.470 0.001 0.000 0.293 63 S C 0.170 174.641 174.600 -0.215 0.000 1.092 63 S CA -0.129 57.785 58.200 -0.477 0.000 0.980 63 S CB 1.327 64.121 63.200 -0.677 0.000 1.048 63 S HN 0.701 nan 8.310 nan 0.000 0.483 64 A N 2.528 125.252 122.820 -0.159 0.000 2.169 64 A HA 0.193 4.513 4.320 0.001 0.000 0.212 64 A C 0.746 178.293 177.584 -0.062 0.000 1.153 64 A CA 0.226 52.212 52.037 -0.087 0.000 0.756 64 A CB -0.273 18.691 19.000 -0.060 0.000 0.813 64 A HN 0.828 nan 8.150 nan 0.000 0.471 65 D N -0.139 120.219 120.400 -0.070 0.000 2.304 65 D HA 0.425 5.065 4.640 0.001 0.000 0.250 65 D C 1.242 177.534 176.300 -0.015 0.000 1.107 65 D CA 0.479 54.471 54.000 -0.012 0.000 0.885 65 D CB 1.588 42.412 40.800 0.040 0.000 1.192 65 D HN 0.083 nan 8.370 nan 0.000 0.436 66 A N 3.900 126.718 122.820 -0.004 0.000 1.972 66 A HA -0.157 4.164 4.320 0.001 0.000 0.219 66 A C 1.313 178.848 177.584 -0.082 0.000 1.169 66 A CA 1.376 53.394 52.037 -0.033 0.000 0.635 66 A CB 0.131 19.118 19.000 -0.022 0.000 0.810 66 A HN 0.642 nan 8.150 nan 0.000 0.446 67 D N -2.971 117.358 120.400 -0.119 0.000 2.489 67 D HA 0.264 4.904 4.640 0.001 0.000 0.231 67 D C -0.670 175.247 176.300 -0.638 0.000 1.114 67 D CA 0.212 53.978 54.000 -0.390 0.000 0.842 67 D CB 0.449 40.932 40.800 -0.529 0.000 1.133 67 D HN 0.359 nan 8.370 nan 0.000 0.506 68 F N -0.371 119.554 119.950 -0.040 0.000 2.563 68 F HA 0.306 4.834 4.527 0.001 0.000 0.316 68 F C 0.635 176.395 175.800 -0.065 0.000 1.076 68 F CA -1.131 56.849 58.000 -0.034 0.000 0.921 68 F CB 1.809 40.778 39.000 -0.052 0.000 1.209 68 F HN -0.309 nan 8.300 nan 0.000 0.462 69 F N 0.953 120.899 119.950 -0.006 0.000 2.085 69 F HA 0.332 4.860 4.527 0.001 0.000 0.284 69 F C -0.201 175.299 175.800 -0.500 0.000 1.127 69 F CA 0.893 58.741 58.000 -0.252 0.000 1.164 69 F CB 0.324 39.188 39.000 -0.228 0.000 1.035 69 F HN 0.166 nan 8.300 nan 0.000 0.481 70 F N -0.210 119.892 119.950 0.253 0.000 2.557 70 F HA 0.372 4.899 4.527 0.001 0.000 0.316 70 F C -1.942 173.848 175.800 -0.016 0.000 1.141 70 F CA -2.604 55.384 58.000 -0.021 0.000 0.922 70 F CB 0.969 39.887 39.000 -0.136 0.000 1.194 70 F HN -0.214 nan 8.300 nan 0.000 0.443 71 P HA -0.028 nan 4.420 nan 0.000 0.217 71 P C -0.847 176.420 177.300 -0.055 0.000 1.151 71 P CA 1.603 64.591 63.100 -0.187 0.000 0.828 71 P CB 0.060 31.235 31.700 -0.875 0.000 0.788 72 H N -6.592 112.452 119.070 -0.044 0.000 2.829 72 H HA 0.230 4.787 4.556 0.001 0.000 0.252 72 H C -0.818 174.428 175.328 -0.136 0.000 1.424 72 H CA -1.094 54.930 56.048 -0.040 0.000 1.094 72 H CB -0.614 29.159 29.762 0.018 0.000 1.734 72 H HN -0.137 nan 8.280 nan 0.000 0.474 73 V N -1.097 118.871 119.914 0.090 0.000 3.051 73 V HA 0.287 4.408 4.120 0.001 0.000 0.306 73 V C 0.421 176.578 176.094 0.105 0.000 1.083 73 V CA -0.070 62.172 62.300 -0.097 0.000 1.104 73 V CB 1.198 32.900 31.823 -0.202 0.000 1.027 73 V HN 0.845 nan 8.190 nan 0.000 0.483 74 D N 3.121 123.532 120.400 0.018 0.000 2.359 74 D HA 0.191 4.832 4.640 0.001 0.000 0.250 74 D C 0.849 177.352 176.300 0.339 0.000 1.264 74 D CA 0.112 54.206 54.000 0.156 0.000 0.911 74 D CB 0.843 41.702 40.800 0.099 0.000 1.056 74 D HN 0.664 nan 8.370 nan 0.000 0.499 75 M N 1.985 121.836 119.600 0.419 0.000 2.686 75 M HA -0.072 4.408 4.480 0.001 0.000 0.246 75 M C 1.666 178.145 176.300 0.299 0.000 1.096 75 M CA 0.645 56.205 55.300 0.432 0.000 1.076 75 M CB -0.006 32.925 32.600 0.553 0.000 1.504 75 M HN 0.354 nan 8.290 nan 0.000 0.524 76 T N -2.926 111.774 114.554 0.244 0.000 3.107 76 T HA 0.110 4.460 4.350 0.001 0.000 0.249 76 T C 0.995 175.740 174.700 0.074 0.000 1.096 76 T CA 0.111 62.267 62.100 0.094 0.000 1.012 76 T CB 0.072 68.969 68.868 0.048 0.000 0.977 76 T HN 0.309 nan 8.240 nan 0.000 0.527 77 K N 0.811 121.285 120.400 0.123 0.000 2.972 77 K HA 0.363 4.683 4.320 0.001 0.000 0.209 77 K C 0.730 177.314 176.600 -0.026 0.000 1.128 77 K CA -0.134 56.201 56.287 0.079 0.000 1.024 77 K CB 1.181 33.758 32.500 0.129 0.000 0.754 77 K HN 0.050 nan 8.250 nan 0.000 0.454 78 V N 1.314 121.145 119.914 -0.137 0.000 2.295 78 V HA -0.159 3.962 4.120 0.001 0.000 0.246 78 V C -0.976 174.770 176.094 -0.579 0.000 1.049 78 V CA 1.686 63.653 62.300 -0.555 0.000 1.024 78 V CB -0.865 30.821 31.823 -0.228 0.000 0.648 78 V HN 0.226 nan 8.190 nan 0.000 0.447 79 P HA -0.132 nan 4.420 nan 0.000 0.215 79 P C 1.460 178.654 177.300 -0.177 0.000 1.153 79 P CA 1.331 64.314 63.100 -0.194 0.000 0.853 79 P CB 0.046 31.683 31.700 -0.105 0.000 0.788 80 E N -1.140 118.980 120.200 -0.134 0.000 2.047 80 E HA -0.201 4.150 4.350 0.001 0.000 0.191 80 E C 2.070 178.661 176.600 -0.016 0.000 0.987 80 E CA 1.330 57.700 56.400 -0.050 0.000 0.799 80 E CB -1.278 28.422 29.700 0.001 0.000 0.752 80 E HN 0.482 nan 8.360 nan 0.000 0.449 81 Y N -0.117 120.175 120.300 -0.014 0.000 2.373 81 Y HA 0.030 4.581 4.550 0.001 0.000 0.293 81 Y C 2.003 177.877 175.900 -0.044 0.000 1.129 81 Y CA 1.233 59.313 58.100 -0.033 0.000 1.226 81 Y CB -1.108 37.323 38.460 -0.049 0.000 1.000 81 Y HN -0.164 nan 8.280 nan 0.000 0.549 82 T N 1.105 115.517 114.554 -0.237 0.000 2.777 82 T HA -0.127 4.224 4.350 0.001 0.000 0.266 82 T C 2.263 176.937 174.700 -0.044 0.000 1.040 82 T CA 1.718 63.743 62.100 -0.125 0.000 1.141 82 T CB -0.698 68.031 68.868 -0.231 0.000 0.868 82 T HN 0.571 nan 8.240 nan 0.000 0.444 83 A N 1.733 124.522 122.820 -0.051 0.000 1.933 83 A HA -0.134 4.187 4.320 0.001 0.000 0.218 83 A C 2.316 179.904 177.584 0.007 0.000 1.175 83 A CA 1.255 53.280 52.037 -0.020 0.000 0.628 83 A CB -0.349 18.639 19.000 -0.021 0.000 0.814 83 A HN 0.340 nan 8.150 nan 0.000 0.444 84 E N -0.041 120.175 120.200 0.027 0.000 2.072 84 E HA -0.117 4.234 4.350 0.001 0.000 0.191 84 E C 2.347 178.968 176.600 0.035 0.000 0.985 84 E CA 1.228 57.652 56.400 0.040 0.000 0.801 84 E CB -0.615 29.120 29.700 0.058 0.000 0.750 84 E HN 0.580 nan 8.360 nan 0.000 0.452 85 A N 1.572 124.415 122.820 0.037 0.000 1.972 85 A HA -0.054 4.267 4.320 0.001 0.000 0.219 85 A C 2.422 180.008 177.584 0.004 0.000 1.169 85 A CA 1.782 53.827 52.037 0.012 0.000 0.635 85 A CB -0.500 18.497 19.000 -0.005 0.000 0.810 85 A HN 0.254 nan 8.150 nan 0.000 0.446 86 A N 0.148 122.970 122.820 0.003 0.000 1.978 86 A HA -0.192 4.128 4.320 0.001 0.000 0.220 86 A C 2.017 179.607 177.584 0.009 0.000 1.170 86 A CA 1.801 53.838 52.037 0.001 0.000 0.636 86 A CB -0.446 18.552 19.000 -0.003 0.000 0.810 86 A HN 0.576 nan 8.150 nan 0.000 0.448 87 K N -0.336 120.074 120.400 0.017 0.000 2.280 87 K HA 0.006 4.326 4.320 0.001 0.000 0.202 87 K C 1.878 178.495 176.600 0.028 0.000 1.047 87 K CA 0.856 57.157 56.287 0.024 0.000 0.942 87 K CB -0.221 32.297 32.500 0.030 0.000 0.739 87 K HN 0.463 nan 8.250 nan 0.000 0.457 88 A N 1.138 123.974 122.820 0.026 0.000 2.169 88 A HA 0.147 4.468 4.320 0.001 0.000 0.212 88 A C 1.046 178.646 177.584 0.028 0.000 1.153 88 A CA 0.885 52.941 52.037 0.032 0.000 0.756 88 A CB 0.105 19.126 19.000 0.035 0.000 0.813 88 A HN 0.338 nan 8.150 nan 0.000 0.471 89 G N -2.308 106.504 108.800 0.019 0.000 3.135 89 G HA2 0.530 4.491 3.960 0.001 0.000 0.278 89 G HA3 0.530 4.491 3.960 0.001 0.000 0.278 89 G C 0.073 174.981 174.900 0.014 0.000 1.302 89 G CA -0.044 45.066 45.100 0.016 0.000 0.880 89 G HN 0.574 nan 8.290 nan 0.000 0.574 90 G N -1.099 107.708 108.800 0.011 0.000 2.702 90 G HA2 0.655 4.615 3.960 0.001 0.000 0.254 90 G HA3 0.655 4.615 3.960 0.001 0.000 0.254 90 G C -2.713 172.190 174.900 0.005 0.000 1.380 90 G CA -1.237 43.869 45.100 0.009 0.000 1.042 90 G HN 0.498 nan 8.290 nan 0.000 0.557 91 P HA 0.239 nan 4.420 nan 0.000 0.264 91 P C 0.735 178.035 177.300 0.000 0.000 1.193 91 P CA 1.437 64.538 63.100 0.002 0.000 0.763 91 P CB 0.887 32.588 31.700 0.002 0.000 0.810 92 G N 2.745 111.544 108.800 -0.002 0.000 2.162 92 G HA2 -0.225 3.736 3.960 0.001 0.000 0.260 92 G HA3 -0.225 3.736 3.960 0.001 0.000 0.260 92 G C 0.388 175.284 174.900 -0.006 0.000 0.976 92 G CA -0.004 45.094 45.100 -0.003 0.000 0.655 92 G HN 0.517 nan 8.290 nan 0.000 0.533 93 D N 0.259 120.655 120.400 -0.007 0.000 2.388 93 D HA 0.436 5.077 4.640 0.001 0.000 0.221 93 D C 1.390 177.679 176.300 -0.018 0.000 1.133 93 D CA 0.605 54.599 54.000 -0.011 0.000 0.831 93 D CB 0.348 41.145 40.800 -0.005 0.000 0.962 93 D HN 0.669 nan 8.370 nan 0.000 0.502 94 A N 1.305 124.115 122.820 -0.017 0.000 3.037 94 A HA 0.437 4.757 4.320 0.001 0.000 0.272 94 A C 0.303 177.869 177.584 -0.029 0.000 1.723 94 A CA -0.208 51.816 52.037 -0.021 0.000 1.413 94 A CB -0.656 18.333 19.000 -0.019 0.000 1.112 94 A HN 0.071 nan 8.150 nan 0.000 0.606 95 S N 0.095 115.766 115.700 -0.048 0.000 2.537 95 S HA 0.491 4.961 4.470 0.001 0.000 0.271 95 S C 0.375 174.876 174.600 -0.165 0.000 1.148 95 S CA -0.733 57.422 58.200 -0.075 0.000 0.868 95 S CB 0.583 63.741 63.200 -0.070 0.000 1.115 95 S HN 0.231 nan 8.310 nan 0.000 0.461 96 L N 1.720 122.787 121.223 -0.259 0.000 2.131 96 L HA 0.037 4.378 4.340 0.001 0.000 0.210 96 L C 2.731 179.184 176.870 -0.696 0.000 1.092 96 L CA 1.735 56.196 54.840 -0.631 0.000 0.759 96 L CB -1.078 40.511 42.059 -0.784 0.000 0.903 96 L HN 1.027 nan 8.230 nan 0.000 0.435 97 G N -0.140 108.451 108.800 -0.349 0.000 2.476 97 G HA2 -0.293 3.668 3.960 0.001 0.000 0.218 97 G HA3 -0.293 3.668 3.960 0.001 0.000 0.218 97 G C 1.570 176.423 174.900 -0.079 0.000 1.164 97 G CA 0.672 45.680 45.100 -0.154 0.000 0.768 97 G HN 0.114 nan 8.290 nan 0.000 0.560 98 M N -0.259 119.288 119.600 -0.089 0.000 2.288 98 M HA 0.146 4.627 4.480 0.001 0.000 0.266 98 M C 2.444 178.733 176.300 -0.018 0.000 1.072 98 M CA 0.555 55.835 55.300 -0.033 0.000 1.132 98 M CB -0.907 31.676 32.600 -0.028 0.000 1.386 98 M HN 0.283 nan 8.290 nan 0.000 0.432 99 L N 0.288 121.463 121.223 -0.079 0.000 2.012 99 L HA -0.149 4.191 4.340 0.001 0.000 0.210 99 L C 1.969 178.922 176.870 0.138 0.000 1.073 99 L CA 1.941 56.769 54.840 -0.020 0.000 0.748 99 L CB -0.900 41.093 42.059 -0.109 0.000 0.891 99 L HN 0.082 nan 8.230 nan 0.000 0.431 100 F N -0.002 119.943 119.950 -0.007 0.000 2.293 100 F HA -0.050 4.478 4.527 0.001 0.000 0.300 100 F C 2.722 178.511 175.800 -0.019 0.000 1.086 100 F CA 1.118 59.099 58.000 -0.033 0.000 1.375 100 F CB -1.087 37.884 39.000 -0.049 0.000 1.045 100 F HN 0.209 nan 8.300 nan 0.000 0.516 101 R N 0.951 121.558 120.500 0.177 0.000 2.081 101 R HA -0.174 4.167 4.340 0.001 0.000 0.235 101 R C 2.297 178.648 176.300 0.086 0.000 1.131 101 R CA 1.533 57.701 56.100 0.113 0.000 0.960 101 R CB -0.223 30.118 30.300 0.068 0.000 0.856 101 R HN 0.170 nan 8.270 nan 0.000 0.436 102 K N 0.365 120.816 120.400 0.085 0.000 2.057 102 K HA -0.174 4.147 4.320 0.001 0.000 0.207 102 K C 2.110 178.758 176.600 0.080 0.000 1.049 102 K CA 1.356 57.687 56.287 0.074 0.000 0.931 102 K CB -0.182 32.361 32.500 0.072 0.000 0.714 102 K HN 0.148 nan 8.250 nan 0.000 0.440 103 L N 0.973 122.254 121.223 0.098 0.000 2.012 103 L HA -0.178 4.162 4.340 0.001 0.000 0.210 103 L C 1.935 178.820 176.870 0.024 0.000 1.073 103 L CA 1.955 56.833 54.840 0.062 0.000 0.748 103 L CB -0.726 41.330 42.059 -0.005 0.000 0.891 103 L HN 0.069 nan 8.230 nan 0.000 0.431 104 S N -0.756 114.954 115.700 0.018 0.000 2.399 104 S HA -0.195 4.276 4.470 0.001 0.000 0.231 104 S C 1.737 176.357 174.600 0.034 0.000 1.022 104 S CA 1.433 59.642 58.200 0.015 0.000 0.983 104 S CB -0.319 62.915 63.200 0.056 0.000 0.803 104 S HN 0.628 nan 8.310 nan 0.000 0.480 105 Q N 0.220 120.046 119.800 0.044 0.000 2.360 105 Q HA 0.254 4.595 4.340 0.001 0.000 0.202 105 Q C -0.139 175.887 176.000 0.044 0.000 0.915 105 Q CA -0.167 55.662 55.803 0.042 0.000 0.943 105 Q CB -0.041 28.721 28.738 0.041 0.000 1.064 105 Q HN 0.472 nan 8.270 nan 0.000 0.511 106 L N 2.202 123.455 121.223 0.050 0.000 2.506 106 L HA -0.059 4.282 4.340 0.001 0.000 0.281 106 L C -1.323 175.574 176.870 0.046 0.000 1.228 106 L CA -0.926 53.945 54.840 0.052 0.000 0.850 106 L CB 0.254 42.354 42.059 0.067 0.000 1.110 106 L HN 0.005 nan 8.230 nan 0.000 0.496 107 P HA -0.075 nan 4.420 nan 0.000 0.218 107 P C 0.030 177.354 177.300 0.039 0.000 1.149 107 P CA 0.655 63.780 63.100 0.041 0.000 0.817 107 P CB 0.123 31.848 31.700 0.043 0.000 0.785 108 A N 0.205 123.047 122.820 0.037 0.000 2.425 108 A HA 0.269 4.590 4.320 0.001 0.000 0.249 108 A C 0.118 177.722 177.584 0.034 0.000 1.084 108 A CA -0.195 51.858 52.037 0.028 0.000 0.781 108 A CB -0.018 18.993 19.000 0.017 0.000 1.019 108 A HN -0.050 nan 8.150 nan 0.000 0.490 109 V N 2.817 122.746 119.914 0.025 0.000 2.488 109 V HA 0.385 4.505 4.120 0.001 0.000 0.277 109 V C 0.864 176.976 176.094 0.031 0.000 1.046 109 V CA 0.302 62.621 62.300 0.033 0.000 0.986 109 V CB 0.880 32.722 31.823 0.032 0.000 0.989 109 V HN 1.023 nan 8.190 nan 0.000 0.475 110 T N 3.634 118.224 114.554 0.060 0.000 2.771 110 T HA 0.776 5.127 4.350 0.001 0.000 0.281 110 T C -0.714 174.058 174.700 0.120 0.000 0.982 110 T CA -0.528 61.637 62.100 0.108 0.000 0.978 110 T CB 1.055 70.059 68.868 0.228 0.000 0.930 110 T HN 0.349 nan 8.240 nan 0.000 0.447 111 I N 2.629 123.290 120.570 0.152 0.000 2.418 111 I HA 0.557 4.728 4.170 0.001 0.000 0.287 111 I C 0.265 176.552 176.117 0.283 0.000 1.008 111 I CA -1.244 60.170 61.300 0.191 0.000 1.104 111 I CB 1.702 39.837 38.000 0.226 0.000 1.264 111 I HN 0.880 nan 8.210 nan 0.000 0.438 112 A N 6.414 129.365 122.820 0.218 0.000 2.276 112 A HA 0.438 4.758 4.320 0.001 0.000 0.300 112 A C -0.203 177.522 177.584 0.235 0.000 1.235 112 A CA -0.459 51.732 52.037 0.256 0.000 0.867 112 A CB 0.443 19.460 19.000 0.028 0.000 1.137 112 A HN 0.726 nan 8.150 nan 0.000 0.527 113 K N 3.297 123.906 120.400 0.349 0.000 2.334 113 K HA 0.488 4.808 4.320 0.001 0.000 0.265 113 K C -1.466 175.325 176.600 0.318 0.000 1.039 113 K CA -0.525 55.947 56.287 0.309 0.000 0.920 113 K CB 0.625 33.291 32.500 0.278 0.000 1.160 113 K HN 0.571 nan 8.250 nan 0.000 0.451 114 L N 4.610 125.942 121.223 0.181 0.000 2.296 114 L HA 0.424 4.764 4.340 0.001 0.000 0.286 114 L C 0.083 177.018 176.870 0.107 0.000 1.023 114 L CA 0.222 55.147 54.840 0.141 0.000 0.812 114 L CB 1.138 43.166 42.059 -0.053 0.000 1.223 114 L HN 0.725 nan 8.230 nan 0.000 0.421 115 R N 3.165 123.742 120.500 0.129 0.000 2.566 115 R HA 0.440 4.781 4.340 0.001 0.000 0.388 115 R C -0.029 176.272 176.300 0.002 0.000 0.989 115 R CA 0.287 56.416 56.100 0.050 0.000 1.164 115 R CB 1.208 31.535 30.300 0.047 0.000 1.459 115 R HN 0.912 nan 8.270 nan 0.000 0.553 116 G N 0.130 108.933 108.800 0.005 0.000 2.677 116 G HA2 0.303 4.264 3.960 0.001 0.000 0.283 116 G HA3 0.303 4.264 3.960 0.001 0.000 0.283 116 G C -1.401 173.458 174.900 -0.068 0.000 1.221 116 G CA -0.858 44.199 45.100 -0.071 0.000 0.851 116 G HN 0.013 nan 8.290 nan 0.000 0.504 117 R N 0.011 120.440 120.500 -0.117 0.000 2.308 117 R HA 0.649 4.989 4.340 0.001 0.000 0.305 117 R C -0.354 176.030 176.300 0.140 0.000 1.053 117 R CA 0.067 56.153 56.100 -0.023 0.000 0.957 117 R CB 1.569 31.826 30.300 -0.071 0.000 1.022 117 R HN 0.638 nan 8.270 nan 0.000 0.461 118 A N 4.049 126.915 122.820 0.077 0.000 2.357 118 A HA 0.545 4.865 4.320 0.001 0.000 0.295 118 A C -0.595 177.051 177.584 0.104 0.000 1.121 118 A CA -0.838 51.262 52.037 0.105 0.000 0.742 118 A CB 0.867 19.840 19.000 -0.046 0.000 1.181 118 A HN 0.723 nan 8.150 nan 0.000 0.454 119 R N 1.340 121.951 120.500 0.186 0.000 2.837 119 R HA 0.768 5.109 4.340 0.001 0.000 0.271 119 R C 0.759 177.196 176.300 0.227 0.000 0.993 119 R CA -0.144 56.080 56.100 0.206 0.000 0.931 119 R CB 1.915 32.356 30.300 0.234 0.000 1.206 119 R HN 1.676 nan 8.270 nan 0.000 0.474 120 G N 0.940 109.875 108.800 0.225 0.000 2.583 120 G HA2 -0.427 3.534 3.960 0.001 0.000 0.292 120 G HA3 -0.427 3.534 3.960 0.001 0.000 0.292 120 G C 0.794 175.794 174.900 0.167 0.000 1.203 120 G CA 0.510 45.730 45.100 0.199 0.000 0.987 120 G HN 0.728 nan 8.290 nan 0.000 0.554 121 A N 0.153 123.052 122.820 0.131 0.000 2.125 121 A HA 0.307 4.628 4.320 0.001 0.000 0.219 121 A C 2.810 180.493 177.584 0.165 0.000 1.156 121 A CA 2.350 54.478 52.037 0.153 0.000 0.671 121 A CB -1.015 18.009 19.000 0.039 0.000 0.794 121 A HN 2.141 nan 8.150 nan 0.000 0.459 122 G N -0.620 108.263 108.800 0.139 0.000 2.421 122 G HA2 -0.211 3.749 3.960 0.001 0.000 0.216 122 G HA3 -0.211 3.749 3.960 0.001 0.000 0.216 122 G C 1.929 176.930 174.900 0.168 0.000 1.171 122 G CA 1.398 46.638 45.100 0.234 0.000 0.775 122 G HN 0.586 nan 8.290 nan 0.000 0.543 123 S N 0.384 116.174 115.700 0.150 0.000 2.368 123 S HA -0.113 4.358 4.470 0.001 0.000 0.225 123 S C 2.230 176.892 174.600 0.103 0.000 1.030 123 S CA 1.884 60.175 58.200 0.152 0.000 0.999 123 S CB -0.318 63.066 63.200 0.306 0.000 0.844 123 S HN 0.571 nan 8.310 nan 0.000 0.459 124 E N -0.283 119.980 120.200 0.104 0.000 2.153 124 E HA -0.102 4.248 4.350 0.001 0.000 0.194 124 E C 1.696 178.143 176.600 -0.255 0.000 0.988 124 E CA 1.251 57.681 56.400 0.050 0.000 0.811 124 E CB -0.294 29.544 29.700 0.229 0.000 0.746 124 E HN 0.707 nan 8.360 nan 0.000 0.466 125 F N 1.529 121.099 119.950 -0.632 0.000 2.095 125 F HA -0.219 4.309 4.527 0.001 0.000 0.298 125 F C 1.854 177.292 175.800 -0.603 0.000 1.104 125 F CA 1.403 58.745 58.000 -1.097 0.000 1.232 125 F CB -0.098 38.423 39.000 -0.799 0.000 0.987 125 F HN -0.086 nan 8.300 nan 0.000 0.475 126 L N -0.052 121.010 121.223 -0.269 0.000 2.046 126 L HA -0.249 4.092 4.340 0.001 0.000 0.208 126 L C 2.505 179.164 176.870 -0.352 0.000 1.077 126 L CA 1.261 55.913 54.840 -0.314 0.000 0.747 126 L CB -0.926 40.991 42.059 -0.237 0.000 0.896 126 L HN 0.250 nan 8.230 nan 0.000 0.432 127 L N -0.201 120.835 121.223 -0.312 0.000 2.131 127 L HA -0.194 4.147 4.340 0.001 0.000 0.210 127 L C 2.773 179.204 176.870 -0.731 0.000 1.092 127 L CA 1.071 55.652 54.840 -0.433 0.000 0.759 127 L CB -0.648 41.185 42.059 -0.377 0.000 0.903 127 L HN 0.255 nan 8.230 nan 0.000 0.435 128 A N -1.271 121.150 122.820 -0.664 0.000 2.066 128 A HA -0.052 4.268 4.320 0.001 0.000 0.218 128 A C 1.363 178.703 177.584 -0.407 0.000 1.157 128 A CA 0.187 51.910 52.037 -0.524 0.000 0.670 128 A CB -0.654 18.102 19.000 -0.406 0.000 0.804 128 A HN 0.437 nan 8.150 nan 0.000 0.453 129 C N 0.379 119.394 119.300 -0.475 0.000 2.705 129 C HA 0.149 4.609 4.460 0.001 0.000 0.382 129 C C 1.486 176.372 174.990 -0.173 0.000 1.322 129 C CA -0.228 58.617 59.018 -0.288 0.000 2.290 129 C CB 0.101 27.692 27.740 -0.248 0.000 2.650 129 C HN 0.604 nan 8.230 nan 0.000 0.695 130 D N 0.150 120.504 120.400 -0.077 0.000 2.162 130 D HA 0.031 4.671 4.640 0.001 0.000 0.203 130 D C 0.300 176.555 176.300 -0.075 0.000 0.967 130 D CA 1.431 55.403 54.000 -0.048 0.000 0.840 130 D CB 0.101 40.903 40.800 0.004 0.000 0.972 130 D HN 0.551 nan 8.370 nan 0.000 0.482 131 M N -0.543 118.994 119.600 -0.104 0.000 2.484 131 M HA 0.424 4.904 4.480 0.001 0.000 0.289 131 M C -0.900 175.185 176.300 -0.360 0.000 1.206 131 M CA -0.564 54.587 55.300 -0.248 0.000 0.892 131 M CB 3.508 36.000 32.600 -0.180 0.000 1.712 131 M HN -0.436 nan 8.290 nan 0.000 0.462 132 R N 1.475 121.627 120.500 -0.579 0.000 2.513 132 R HA 0.716 5.057 4.340 0.001 0.000 0.301 132 R C -1.859 174.026 176.300 -0.692 0.000 0.968 132 R CA -0.316 55.515 56.100 -0.448 0.000 0.872 132 R CB 1.756 31.911 30.300 -0.241 0.000 1.177 132 R HN 0.441 nan 8.270 nan 0.000 0.444 133 F N 1.288 121.269 119.950 0.052 0.000 2.529 133 F HA 0.687 5.214 4.527 0.001 0.000 0.320 133 F C 0.020 175.818 175.800 -0.003 0.000 1.118 133 F CA -0.888 57.133 58.000 0.035 0.000 0.915 133 F CB 2.259 41.331 39.000 0.119 0.000 1.161 133 F HN 0.500 nan 8.300 nan 0.000 0.445 134 A N 1.402 124.289 122.820 0.112 0.000 2.386 134 A HA 0.642 4.963 4.320 0.001 0.000 0.311 134 A C -0.421 177.164 177.584 0.002 0.000 1.068 134 A CA -0.834 51.217 52.037 0.024 0.000 0.743 134 A CB 1.456 20.430 19.000 -0.044 0.000 1.258 134 A HN 0.656 nan 8.150 nan 0.000 0.429 135 S N 1.248 116.946 115.700 -0.003 0.000 2.498 135 S HA 0.092 4.563 4.470 0.001 0.000 0.281 135 S C 1.324 175.901 174.600 -0.039 0.000 1.265 135 S CA -0.223 57.965 58.200 -0.020 0.000 1.071 135 S CB 0.055 63.248 63.200 -0.012 0.000 0.894 135 S HN 0.689 nan 8.310 nan 0.000 0.491 136 R N 3.123 123.596 120.500 -0.045 0.000 2.091 136 R HA -0.142 4.199 4.340 0.001 0.000 0.238 136 R C 1.698 177.970 176.300 -0.047 0.000 1.136 136 R CA 2.168 58.240 56.100 -0.047 0.000 0.959 136 R CB -0.187 30.086 30.300 -0.046 0.000 0.856 136 R HN 0.688 nan 8.270 nan 0.000 0.437 137 E N -0.439 119.735 120.200 -0.043 0.000 2.158 137 E HA -0.046 4.305 4.350 0.001 0.000 0.191 137 E C 1.189 177.758 176.600 -0.051 0.000 0.982 137 E CA 0.860 57.234 56.400 -0.043 0.000 0.823 137 E CB 0.178 29.856 29.700 -0.037 0.000 0.766 137 E HN 0.283 nan 8.360 nan 0.000 0.468 138 N N -0.742 117.926 118.700 -0.053 0.000 2.239 138 N HA 0.181 4.921 4.740 0.001 0.000 0.208 138 N C -0.306 175.160 175.510 -0.073 0.000 1.200 138 N CA 0.258 53.270 53.050 -0.063 0.000 0.895 138 N CB 0.726 39.180 38.487 -0.054 0.000 1.085 138 N HN 0.013 nan 8.380 nan 0.000 0.500 139 A N 1.389 124.169 122.820 -0.068 0.000 2.401 139 A HA 0.594 4.915 4.320 0.001 0.000 0.259 139 A C -0.059 177.458 177.584 -0.112 0.000 1.103 139 A CA 0.133 52.120 52.037 -0.082 0.000 0.789 139 A CB 0.032 18.985 19.000 -0.078 0.000 1.035 139 A HN 0.148 nan 8.150 nan 0.000 0.491 140 I N 2.354 122.848 120.570 -0.126 0.000 2.569 140 I HA 0.368 4.538 4.170 0.001 0.000 0.290 140 I C -0.884 175.120 176.117 -0.188 0.000 1.088 140 I CA -0.238 60.979 61.300 -0.139 0.000 1.047 140 I CB 1.977 39.918 38.000 -0.099 0.000 1.237 140 I HN 0.503 nan 8.210 nan 0.000 0.421 141 L N 4.768 125.807 121.223 -0.306 0.000 2.354 141 L HA 0.956 5.297 4.340 0.001 0.000 0.269 141 L C -0.004 176.669 176.870 -0.328 0.000 1.005 141 L CA -0.381 54.160 54.840 -0.498 0.000 0.819 141 L CB 2.244 43.557 42.059 -1.244 0.000 1.311 141 L HN 0.754 nan 8.230 nan 0.000 0.423 142 G N 0.904 109.662 108.800 -0.069 0.000 2.632 142 G HA2 0.495 4.456 3.960 0.001 0.000 0.292 142 G HA3 0.495 4.456 3.960 0.001 0.000 0.292 142 G C -1.934 173.175 174.900 0.348 0.000 1.465 142 G CA -0.415 44.819 45.100 0.224 0.000 0.824 142 G HN 0.234 nan 8.290 nan 0.000 0.509 143 Q N 1.182 121.212 119.800 0.383 0.000 2.508 143 Q HA 0.279 4.620 4.340 0.001 0.000 0.247 143 Q C -2.037 174.085 176.000 0.204 0.000 1.047 143 Q CA -1.839 54.126 55.803 0.270 0.000 0.783 143 Q CB 2.706 31.570 28.738 0.211 0.000 1.172 143 Q HN 0.448 nan 8.270 nan 0.000 0.515 144 P HA -0.042 nan 4.420 nan 0.000 0.245 144 P C 0.324 177.687 177.300 0.105 0.000 1.212 144 P CA 0.488 63.667 63.100 0.132 0.000 0.774 144 P CB 0.726 32.504 31.700 0.130 0.000 0.999 145 E N 0.177 120.459 120.200 0.136 0.000 2.051 145 E HA -0.116 4.235 4.350 0.001 0.000 0.192 145 E C 2.106 178.763 176.600 0.096 0.000 0.991 145 E CA 1.116 57.605 56.400 0.149 0.000 0.799 145 E CB -1.140 28.697 29.700 0.228 0.000 0.748 145 E HN 0.021 nan 8.360 nan 0.000 0.449 146 V N 0.499 120.464 119.914 0.086 0.000 2.407 146 V HA -0.188 3.932 4.120 0.001 0.000 0.248 146 V C 2.234 178.346 176.094 0.030 0.000 1.055 146 V CA 1.950 64.283 62.300 0.055 0.000 1.049 146 V CB -1.028 30.829 31.823 0.057 0.000 0.662 146 V HN 0.458 nan 8.190 nan 0.000 0.455 147 G N -0.116 108.702 108.800 0.031 0.000 2.442 147 G HA2 -0.226 3.735 3.960 0.001 0.000 0.219 147 G HA3 -0.226 3.735 3.960 0.001 0.000 0.219 147 G C 1.546 176.431 174.900 -0.025 0.000 1.141 147 G CA 1.097 46.199 45.100 0.004 0.000 0.763 147 G HN 0.511 nan 8.290 nan 0.000 0.554 148 I N 0.058 120.610 120.570 -0.031 0.000 2.286 148 I HA 0.158 4.329 4.170 0.001 0.000 0.245 148 I C 1.985 178.069 176.117 -0.054 0.000 1.104 148 I CA 1.245 62.504 61.300 -0.068 0.000 1.397 148 I CB 0.085 38.032 38.000 -0.088 0.000 1.072 148 I HN 0.357 nan 8.210 nan 0.000 0.417 149 G N 0.451 109.230 108.800 -0.034 0.000 2.598 149 G HA2 0.304 4.264 3.960 0.001 0.000 0.221 149 G HA3 0.304 4.264 3.960 0.001 0.000 0.221 149 G C -0.274 174.596 174.900 -0.050 0.000 1.019 149 G CA -0.159 44.917 45.100 -0.039 0.000 0.912 149 G HN 0.529 nan 8.290 nan 0.000 0.574 150 A N 0.045 122.851 122.820 -0.023 0.000 2.572 150 A HA 0.983 5.304 4.320 0.001 0.000 0.295 150 A C -3.048 174.596 177.584 0.100 0.000 1.072 150 A CA -1.473 50.554 52.037 -0.017 0.000 0.691 150 A CB 2.299 21.183 19.000 -0.193 0.000 1.291 150 A HN 0.085 nan 8.150 nan 0.000 0.404 151 P HA 0.340 nan 4.420 nan 0.000 0.271 151 P C -2.731 174.719 177.300 0.250 0.000 1.218 151 P CA -1.196 61.990 63.100 0.144 0.000 0.780 151 P CB -0.431 31.329 31.700 0.099 0.000 0.901 152 P HA 0.020 nan 4.420 nan 0.000 0.264 152 P C 1.028 178.350 177.300 0.036 0.000 1.183 152 P CA 0.664 63.833 63.100 0.115 0.000 0.763 152 P CB -0.014 31.721 31.700 0.059 0.000 0.807 153 G N 1.772 110.443 108.800 -0.214 0.000 3.159 153 G HA2 0.267 4.228 3.960 0.001 0.000 0.232 153 G HA3 0.267 4.228 3.960 0.001 0.000 0.232 153 G C 0.740 175.494 174.900 -0.243 0.000 1.116 153 G CA 0.348 45.268 45.100 -0.300 0.000 0.767 153 G HN 0.573 nan 8.290 nan 0.000 0.547 154 A N -0.518 122.198 122.820 -0.173 0.000 2.606 154 A HA 0.603 4.924 4.320 0.001 0.000 0.290 154 A C 1.402 179.038 177.584 0.086 0.000 1.174 154 A CA 0.875 52.859 52.037 -0.090 0.000 0.958 154 A CB -0.018 18.908 19.000 -0.125 0.000 1.194 154 A HN 1.275 nan 8.150 nan 0.000 0.526 155 G N -1.723 107.118 108.800 0.069 0.000 2.296 155 G HA2 0.039 4.000 3.960 0.001 0.000 0.188 155 G HA3 0.039 4.000 3.960 0.001 0.000 0.188 155 G C 1.282 176.263 174.900 0.136 0.000 1.000 155 G CA 0.648 45.836 45.100 0.147 0.000 0.672 155 G HN 1.230 nan 8.290 nan 0.000 0.483 156 A N 0.935 123.793 122.820 0.064 0.000 1.933 156 A HA 0.173 4.493 4.320 0.001 0.000 0.218 156 A C 2.321 179.869 177.584 -0.060 0.000 1.175 156 A CA 1.900 53.930 52.037 -0.011 0.000 0.628 156 A CB -0.352 18.629 19.000 -0.030 0.000 0.814 156 A HN 0.494 nan 8.150 nan 0.000 0.444 157 I N -0.090 120.456 120.570 -0.040 0.000 2.127 157 I HA -0.231 3.940 4.170 0.001 0.000 0.241 157 I C 2.625 178.691 176.117 -0.085 0.000 1.075 157 I CA 1.434 62.699 61.300 -0.058 0.000 1.334 157 I CB -1.374 36.607 38.000 -0.032 0.000 1.040 157 I HN 0.408 nan 8.210 nan 0.000 0.405 158 Q N -0.326 119.415 119.800 -0.099 0.000 2.049 158 Q HA -0.149 4.191 4.340 0.001 0.000 0.198 158 Q C 2.264 178.137 176.000 -0.212 0.000 0.971 158 Q CA 1.321 57.021 55.803 -0.172 0.000 0.833 158 Q CB -0.473 28.122 28.738 -0.238 0.000 0.896 158 Q HN 0.612 nan 8.270 nan 0.000 0.434 159 H N 0.347 119.353 119.070 -0.107 0.000 2.333 159 H HA 0.055 4.611 4.556 0.001 0.000 0.302 159 H C 2.333 177.545 175.328 -0.193 0.000 1.075 159 H CA 0.839 56.807 56.048 -0.133 0.000 1.348 159 H CB 0.030 29.713 29.762 -0.132 0.000 1.393 159 H HN 0.138 nan 8.280 nan 0.000 0.509 160 L N 0.239 121.378 121.223 -0.140 0.000 2.093 160 L HA -0.133 4.207 4.340 0.001 0.000 0.208 160 L C 2.555 179.304 176.870 -0.202 0.000 1.085 160 L CA 1.201 55.865 54.840 -0.293 0.000 0.755 160 L CB -0.572 41.204 42.059 -0.473 0.000 0.904 160 L HN 0.213 nan 8.230 nan 0.000 0.435 161 T N -0.551 113.913 114.554 -0.149 0.000 2.720 161 T HA -0.185 4.165 4.350 0.001 0.000 0.268 161 T C 2.046 176.685 174.700 -0.102 0.000 1.037 161 T CA 1.310 63.340 62.100 -0.117 0.000 1.144 161 T CB -0.143 68.668 68.868 -0.095 0.000 0.864 161 T HN 0.311 nan 8.240 nan 0.000 0.444 162 R N 0.318 120.761 120.500 -0.095 0.000 2.073 162 R HA 0.134 4.475 4.340 0.001 0.000 0.229 162 R C 2.475 178.737 176.300 -0.064 0.000 1.120 162 R CA 0.942 56.998 56.100 -0.073 0.000 0.967 162 R CB -0.410 29.849 30.300 -0.068 0.000 0.862 162 R HN 0.337 nan 8.270 nan 0.000 0.436 163 L N -0.031 121.148 121.223 -0.072 0.000 2.072 163 L HA -0.123 4.218 4.340 0.001 0.000 0.205 163 L C 1.766 178.593 176.870 -0.072 0.000 1.079 163 L CA 0.781 55.584 54.840 -0.062 0.000 0.752 163 L CB -0.147 41.869 42.059 -0.071 0.000 0.906 163 L HN 0.120 nan 8.230 nan 0.000 0.436 164 L N -0.910 120.244 121.223 -0.115 0.000 2.416 164 L HA 0.315 4.656 4.340 0.001 0.000 0.216 164 L C 1.029 177.819 176.870 -0.133 0.000 1.098 164 L CA 0.701 55.465 54.840 -0.126 0.000 0.840 164 L CB -0.635 41.322 42.059 -0.169 0.000 0.981 164 L HN 0.286 nan 8.230 nan 0.000 0.462 165 G N -0.545 108.189 108.800 -0.110 0.000 2.758 165 G HA2 -0.280 3.680 3.960 0.001 0.000 0.686 165 G HA3 -0.280 3.680 3.960 0.001 0.000 0.686 165 G C 0.613 175.454 174.900 -0.099 0.000 1.389 165 G CA 0.125 45.167 45.100 -0.096 0.000 0.845 165 G HN 0.228 nan 8.290 nan 0.000 0.572 166 R N 0.220 120.674 120.500 -0.076 0.000 2.096 166 R HA -0.095 4.246 4.340 0.001 0.000 0.240 166 R C 2.861 179.124 176.300 -0.062 0.000 1.139 166 R CA 3.048 59.110 56.100 -0.063 0.000 0.952 166 R CB -0.918 29.354 30.300 -0.047 0.000 0.854 166 R HN 1.067 nan 8.270 nan 0.000 0.436 167 G N 0.230 108.990 108.800 -0.068 0.000 2.433 167 G HA2 -0.253 3.708 3.960 0.001 0.000 0.216 167 G HA3 -0.253 3.708 3.960 0.001 0.000 0.216 167 G C 1.441 176.305 174.900 -0.060 0.000 1.186 167 G CA 0.725 45.791 45.100 -0.056 0.000 0.779 167 G HN 0.327 nan 8.290 nan 0.000 0.543 168 R N 0.417 120.833 120.500 -0.140 0.000 2.115 168 R HA 0.158 4.498 4.340 0.001 0.000 0.226 168 R C 2.960 179.232 176.300 -0.048 0.000 1.100 168 R CA 0.884 56.880 56.100 -0.175 0.000 0.980 168 R CB -0.241 29.726 30.300 -0.556 0.000 0.875 168 R HN 0.354 nan 8.270 nan 0.000 0.445 169 A N 1.205 123.966 122.820 -0.099 0.000 1.898 169 A HA -0.104 4.216 4.320 0.001 0.000 0.216 169 A C 2.122 179.673 177.584 -0.054 0.000 1.181 169 A CA 1.020 52.985 52.037 -0.119 0.000 0.620 169 A CB -0.463 18.457 19.000 -0.134 0.000 0.819 169 A HN 0.158 nan 8.150 nan 0.000 0.442 170 L N -0.682 120.528 121.223 -0.022 0.000 2.042 170 L HA -0.232 4.109 4.340 0.001 0.000 0.210 170 L C 2.679 179.586 176.870 0.061 0.000 1.076 170 L CA 1.918 56.764 54.840 0.011 0.000 0.749 170 L CB -0.499 41.565 42.059 0.008 0.000 0.893 170 L HN 0.607 nan 8.230 nan 0.000 0.432 171 E N 0.302 120.564 120.200 0.104 0.000 2.038 171 E HA -0.293 4.058 4.350 0.001 0.000 0.195 171 E C 2.190 178.954 176.600 0.274 0.000 1.000 171 E CA 1.491 58.013 56.400 0.203 0.000 0.803 171 E CB -0.045 29.837 29.700 0.303 0.000 0.750 171 E HN 0.466 nan 8.360 nan 0.000 0.448 172 A N 0.407 123.378 122.820 0.251 0.000 1.877 172 A HA -0.131 4.190 4.320 0.001 0.000 0.216 172 A C 2.407 180.087 177.584 0.160 0.000 1.186 172 A CA 1.613 53.783 52.037 0.221 0.000 0.620 172 A CB -0.609 18.257 19.000 -0.224 0.000 0.822 172 A HN 0.244 nan 8.150 nan 0.000 0.443 173 V N -0.115 119.827 119.914 0.047 0.000 2.379 173 V HA -0.160 3.961 4.120 0.001 0.000 0.245 173 V C 2.489 178.631 176.094 0.081 0.000 1.044 173 V CA 1.704 64.030 62.300 0.043 0.000 1.036 173 V CB -0.646 31.170 31.823 -0.012 0.000 0.664 173 V HN 0.534 nan 8.190 nan 0.000 0.453 174 L N 0.507 121.778 121.223 0.079 0.000 2.179 174 L HA -0.083 4.258 4.340 0.001 0.000 0.208 174 L C 2.684 179.606 176.870 0.086 0.000 1.096 174 L CA 1.776 56.659 54.840 0.071 0.000 0.779 174 L CB -0.883 41.210 42.059 0.056 0.000 0.922 174 L HN 0.556 nan 8.230 nan 0.000 0.443 175 T N -5.063 109.565 114.554 0.124 0.000 3.043 175 T HA -0.027 4.324 4.350 0.001 0.000 0.263 175 T C 1.258 176.032 174.700 0.123 0.000 1.094 175 T CA 0.624 62.794 62.100 0.118 0.000 1.127 175 T CB 0.037 68.988 68.868 0.138 0.000 0.905 175 T HN 0.202 nan 8.240 nan 0.000 0.490 176 S N 0.735 116.535 115.700 0.166 0.000 3.402 176 S HA -0.172 4.299 4.470 0.001 0.000 0.329 176 S C 0.493 175.206 174.600 0.188 0.000 1.194 176 S CA 0.560 58.864 58.200 0.173 0.000 0.951 176 S CB -2.013 61.252 63.200 0.107 0.000 0.975 176 S HN 0.780 nan 8.310 nan 0.000 0.574 177 S N 1.629 117.467 115.700 0.230 0.000 2.603 177 S HA 0.294 4.764 4.470 0.001 0.000 0.268 177 S C 0.238 174.968 174.600 0.217 0.000 1.317 177 S CA -0.658 57.623 58.200 0.135 0.000 1.012 177 S CB 0.499 63.694 63.200 -0.009 0.000 0.926 177 S HN 0.297 nan 8.310 nan 0.000 0.539 178 D N 0.835 121.268 120.400 0.054 0.000 2.302 178 D HA 0.351 4.992 4.640 0.001 0.000 0.248 178 D C -0.881 175.368 176.300 -0.085 0.000 1.094 178 D CA 0.300 54.334 54.000 0.056 0.000 0.897 178 D CB 0.435 41.229 40.800 -0.009 0.000 1.200 178 D HN 0.283 nan 8.370 nan 0.000 0.429 179 F N 1.513 121.347 119.950 -0.193 0.000 2.467 179 F HA 0.138 4.666 4.527 0.002 0.000 0.336 179 F C 0.769 176.416 175.800 -0.254 0.000 1.123 179 F CA -1.172 56.686 58.000 -0.237 0.000 0.964 179 F CB 1.372 40.180 39.000 -0.319 0.000 1.136 179 F HN 0.169 nan 8.300 nan 0.000 0.447 180 D N 2.117 122.464 120.400 -0.088 0.000 2.398 180 D HA 0.265 4.906 4.640 0.001 0.000 0.247 180 D C 0.994 177.247 176.300 -0.079 0.000 1.227 180 D CA -0.318 53.626 54.000 -0.092 0.000 0.980 180 D CB 0.731 41.475 40.800 -0.093 0.000 1.106 180 D HN 0.499 nan 8.370 nan 0.000 0.493 181 A N 0.316 123.088 122.820 -0.081 0.000 1.902 181 A HA -0.191 4.130 4.320 0.001 0.000 0.217 181 A C 1.727 179.289 177.584 -0.037 0.000 1.181 181 A CA 1.654 53.648 52.037 -0.071 0.000 0.623 181 A CB -0.698 18.264 19.000 -0.063 0.000 0.818 181 A HN 0.609 nan 8.150 nan 0.000 0.443 182 D N -0.495 119.886 120.400 -0.032 0.000 2.117 182 D HA -0.121 4.520 4.640 0.001 0.000 0.197 182 D C 1.834 178.141 176.300 0.011 0.000 0.987 182 D CA 1.196 55.190 54.000 -0.011 0.000 0.829 182 D CB -0.334 40.456 40.800 -0.018 0.000 0.961 182 D HN 0.329 nan 8.370 nan 0.000 0.460 183 L N 0.901 122.118 121.223 -0.010 0.000 2.056 183 L HA 0.004 4.344 4.340 0.001 0.000 0.207 183 L C 2.161 179.071 176.870 0.068 0.000 1.078 183 L CA 1.449 56.279 54.840 -0.016 0.000 0.749 183 L CB -0.789 41.206 42.059 -0.107 0.000 0.901 183 L HN -0.052 nan 8.230 nan 0.000 0.433 184 A N -0.842 122.027 122.820 0.082 0.000 1.908 184 A HA -0.292 4.029 4.320 0.001 0.000 0.218 184 A C 2.333 180.010 177.584 0.154 0.000 1.181 184 A CA 1.977 54.075 52.037 0.101 0.000 0.627 184 A CB -0.716 18.220 19.000 -0.107 0.000 0.818 184 A HN 0.612 nan 8.150 nan 0.000 0.445 185 E N -0.353 119.903 120.200 0.094 0.000 2.047 185 E HA -0.217 4.134 4.350 0.001 0.000 0.191 185 E C 2.261 178.949 176.600 0.148 0.000 0.987 185 E CA 1.097 57.557 56.400 0.100 0.000 0.799 185 E CB -0.111 29.624 29.700 0.059 0.000 0.752 185 E HN 0.608 nan 8.360 nan 0.000 0.449 186 R N -0.782 119.822 120.500 0.172 0.000 2.105 186 R HA -0.160 4.181 4.340 0.001 0.000 0.239 186 R C 2.172 178.682 176.300 0.350 0.000 1.135 186 R CA 1.584 57.822 56.100 0.230 0.000 0.967 186 R CB -0.276 30.167 30.300 0.239 0.000 0.861 186 R HN 0.286 nan 8.270 nan 0.000 0.442 187 Y N -0.909 119.465 120.300 0.124 0.000 2.475 187 Y HA 0.126 4.676 4.550 0.001 0.000 0.289 187 Y C 1.778 177.719 175.900 0.069 0.000 1.121 187 Y CA 0.891 59.057 58.100 0.111 0.000 1.257 187 Y CB 0.178 38.734 38.460 0.160 0.000 1.026 187 Y HN 0.334 nan 8.280 nan 0.000 0.555 188 G N -2.123 106.815 108.800 0.231 0.000 2.163 188 G HA2 -0.246 3.715 3.960 0.001 0.000 0.213 188 G HA3 -0.246 3.715 3.960 0.001 0.000 0.213 188 G C 1.013 176.000 174.900 0.146 0.000 0.991 188 G CA 0.255 45.434 45.100 0.130 0.000 0.653 188 G HN 0.395 nan 8.290 nan 0.000 0.518 189 W N 1.140 122.429 121.300 -0.018 0.000 2.402 189 W HA 0.328 4.988 4.660 0.001 0.000 0.286 189 W C 1.157 177.616 176.519 -0.100 0.000 1.221 189 W CA 2.017 59.315 57.345 -0.079 0.000 1.257 189 W CB -0.096 29.290 29.460 -0.124 0.000 1.120 189 W HN 0.701 nan 8.180 nan 0.000 0.551 190 V N -1.369 118.645 119.914 0.166 0.000 2.960 190 V HA 0.438 4.559 4.120 0.001 0.000 0.315 190 V C 0.816 176.900 176.094 -0.016 0.000 1.087 190 V CA -0.736 61.569 62.300 0.008 0.000 0.982 190 V CB 1.513 33.308 31.823 -0.047 0.000 1.039 190 V HN -0.151 nan 8.190 nan 0.000 0.437 191 N N 1.145 119.769 118.700 -0.128 0.000 2.084 191 N HA 0.053 4.793 4.740 0.001 0.000 0.190 191 N C 0.577 176.136 175.510 0.081 0.000 1.030 191 N CA 1.522 54.535 53.050 -0.063 0.000 0.849 191 N CB -0.209 38.138 38.487 -0.235 0.000 1.012 191 N HN 0.721 nan 8.380 nan 0.000 0.423 192 R N -1.347 119.228 120.500 0.125 0.000 2.629 192 R HA 0.604 4.944 4.340 0.001 0.000 0.266 192 R C -1.714 174.627 176.300 0.068 0.000 1.051 192 R CA -0.672 55.505 56.100 0.129 0.000 0.895 192 R CB 1.974 32.367 30.300 0.155 0.000 1.246 192 R HN 0.091 nan 8.270 nan 0.000 0.459 193 A N 2.089 124.906 122.820 -0.004 0.000 2.301 193 A HA 0.673 4.994 4.320 0.001 0.000 0.312 193 A C -0.706 176.810 177.584 -0.114 0.000 1.182 193 A CA -0.433 51.579 52.037 -0.041 0.000 0.826 193 A CB 1.065 20.045 19.000 -0.032 0.000 1.134 193 A HN 0.308 nan 8.150 nan 0.000 0.501 194 V N 3.759 123.590 119.914 -0.138 0.000 2.709 194 V HA 0.392 4.513 4.120 0.001 0.000 0.308 194 V C -2.539 173.486 176.094 -0.114 0.000 1.062 194 V CA -1.882 60.291 62.300 -0.212 0.000 0.901 194 V CB 2.025 33.629 31.823 -0.364 0.000 1.003 194 V HN 0.778 nan 8.190 nan 0.000 0.425 195 P HA 0.050 nan 4.420 nan 0.000 0.266 195 P C 0.453 177.727 177.300 -0.043 0.000 1.195 195 P CA 0.298 63.365 63.100 -0.056 0.000 0.768 195 P CB 0.647 32.321 31.700 -0.044 0.000 0.838 196 D N 3.149 123.531 120.400 -0.031 0.000 2.158 196 D HA -0.214 4.427 4.640 0.001 0.000 0.197 196 D C 1.782 178.076 176.300 -0.010 0.000 0.995 196 D CA 1.826 55.815 54.000 -0.018 0.000 0.846 196 D CB -0.203 40.585 40.800 -0.019 0.000 0.941 196 D HN 0.366 nan 8.370 nan 0.000 0.456 197 A N -0.245 122.568 122.820 -0.012 0.000 2.121 197 A HA -0.089 4.231 4.320 0.001 0.000 0.218 197 A C 1.823 179.407 177.584 0.001 0.000 1.154 197 A CA 1.134 53.168 52.037 -0.006 0.000 0.679 197 A CB -0.263 18.732 19.000 -0.008 0.000 0.795 197 A HN 0.320 nan 8.150 nan 0.000 0.458 198 E N -1.295 118.904 120.200 -0.001 0.000 2.460 198 E HA 0.097 4.448 4.350 0.001 0.000 0.200 198 E C 1.544 178.169 176.600 0.041 0.000 1.011 198 E CA -0.147 56.263 56.400 0.016 0.000 0.912 198 E CB 0.104 29.806 29.700 0.003 0.000 0.953 198 E HN 0.459 nan 8.360 nan 0.000 0.494 199 L N 1.631 122.867 121.223 0.022 0.000 2.046 199 L HA -0.170 4.170 4.340 0.001 0.000 0.208 199 L C 1.409 178.335 176.870 0.093 0.000 1.077 199 L CA 1.929 56.796 54.840 0.046 0.000 0.747 199 L CB -0.158 41.921 42.059 0.033 0.000 0.896 199 L HN -0.039 nan 8.230 nan 0.000 0.432 200 D N 0.144 120.581 120.400 0.061 0.000 2.097 200 D HA -0.172 4.469 4.640 0.001 0.000 0.195 200 D C 2.285 178.608 176.300 0.039 0.000 0.989 200 D CA 1.675 55.704 54.000 0.050 0.000 0.827 200 D CB -0.235 40.581 40.800 0.026 0.000 0.966 200 D HN 0.626 nan 8.370 nan 0.000 0.456 201 E N 0.465 120.688 120.200 0.038 0.000 2.106 201 E HA -0.156 4.195 4.350 0.001 0.000 0.192 201 E C 1.862 178.467 176.600 0.007 0.000 0.984 201 E CA 0.832 57.240 56.400 0.014 0.000 0.806 201 E CB -1.213 28.498 29.700 0.018 0.000 0.750 201 E HN 0.378 nan 8.360 nan 0.000 0.458 202 F N 0.768 120.657 119.950 -0.102 0.000 2.075 202 F HA -0.147 4.381 4.527 0.001 0.000 0.297 202 F C 2.456 178.120 175.800 -0.227 0.000 1.113 202 F CA 1.956 59.856 58.000 -0.168 0.000 1.218 202 F CB -0.223 38.662 39.000 -0.192 0.000 0.984 202 F HN 0.100 nan 8.300 nan 0.000 0.472 203 V N 0.495 120.411 119.914 0.004 0.000 2.343 203 V HA -0.290 3.830 4.120 0.001 0.000 0.247 203 V C 2.710 178.731 176.094 -0.122 0.000 1.051 203 V CA 1.705 63.962 62.300 -0.073 0.000 1.036 203 V CB -1.486 30.402 31.823 0.108 0.000 0.654 203 V HN 0.501 nan 8.190 nan 0.000 0.451 204 A N 0.522 123.290 122.820 -0.086 0.000 1.933 204 A HA -0.108 4.213 4.320 0.001 0.000 0.218 204 A C 2.411 179.905 177.584 -0.150 0.000 1.175 204 A CA 1.946 53.926 52.037 -0.094 0.000 0.628 204 A CB -1.161 17.801 19.000 -0.063 0.000 0.814 204 A HN 0.531 nan 8.150 nan 0.000 0.444 205 G N 0.020 108.693 108.800 -0.211 0.000 2.418 205 G HA2 -0.158 3.803 3.960 0.001 0.000 0.217 205 G HA3 -0.158 3.803 3.960 0.001 0.000 0.217 205 G C 1.432 176.152 174.900 -0.299 0.000 1.158 205 G CA 1.081 46.028 45.100 -0.255 0.000 0.771 205 G HN 0.374 nan 8.290 nan 0.000 0.545 206 I N 1.798 122.132 120.570 -0.393 0.000 2.179 206 I HA -0.153 4.017 4.170 0.001 0.000 0.242 206 I C 3.297 179.295 176.117 -0.198 0.000 1.088 206 I CA 1.378 62.485 61.300 -0.322 0.000 1.357 206 I CB -1.264 36.524 38.000 -0.354 0.000 1.051 206 I HN 0.270 nan 8.210 nan 0.000 0.409 207 A N 0.931 123.657 122.820 -0.156 0.000 1.940 207 A HA -0.139 4.181 4.320 0.001 0.000 0.219 207 A C 2.551 180.032 177.584 -0.171 0.000 1.176 207 A CA 2.029 53.990 52.037 -0.126 0.000 0.631 207 A CB -0.740 18.207 19.000 -0.089 0.000 0.814 207 A HN 0.440 nan 8.150 nan 0.000 0.446 208 A N -0.605 122.109 122.820 -0.176 0.000 1.969 208 A HA -0.128 4.193 4.320 0.001 0.000 0.218 208 A C 2.155 179.587 177.584 -0.254 0.000 1.169 208 A CA 1.263 53.192 52.037 -0.180 0.000 0.635 208 A CB -0.439 18.475 19.000 -0.144 0.000 0.810 208 A HN 0.399 nan 8.150 nan 0.000 0.445 209 R N -0.659 119.668 120.500 -0.288 0.000 2.103 209 R HA -0.107 4.234 4.340 0.001 0.000 0.242 209 R C 1.770 177.537 176.300 -0.888 0.000 1.142 209 R CA 1.814 57.675 56.100 -0.398 0.000 0.960 209 R CB -0.588 29.545 30.300 -0.278 0.000 0.858 209 R HN 0.635 nan 8.270 nan 0.000 0.439 210 M N 0.164 119.331 119.600 -0.720 0.000 2.502 210 M HA -0.005 4.476 4.480 0.001 0.000 0.243 210 M C 1.951 177.938 176.300 -0.523 0.000 1.130 210 M CA 0.485 55.268 55.300 -0.861 0.000 1.055 210 M CB 0.157 32.556 32.600 -0.334 0.000 1.457 210 M HN 0.084 nan 8.290 nan 0.000 0.488 211 S N 0.141 115.623 115.700 -0.364 0.000 2.399 211 S HA -0.071 4.400 4.470 0.001 0.000 0.231 211 S C 1.776 176.319 174.600 -0.096 0.000 1.022 211 S CA 1.325 59.421 58.200 -0.174 0.000 0.983 211 S CB -0.812 62.307 63.200 -0.135 0.000 0.803 211 S HN 0.533 nan 8.310 nan 0.000 0.480 212 G N -0.104 108.641 108.800 -0.092 0.000 3.189 212 G HA2 0.353 4.314 3.960 0.001 0.000 0.225 212 G HA3 0.353 4.314 3.960 0.001 0.000 0.225 212 G C -0.110 174.938 174.900 0.248 0.000 1.159 212 G CA -0.506 44.631 45.100 0.062 0.000 0.763 212 G HN 0.328 nan 8.290 nan 0.000 0.549 213 F N 1.031 120.978 119.950 -0.005 0.000 2.389 213 F HA 0.397 4.925 4.527 0.001 0.000 0.337 213 F C -1.918 173.883 175.800 0.001 0.000 1.112 213 F CA -3.697 54.302 58.000 -0.002 0.000 1.192 213 F CB 0.932 39.932 39.000 -0.001 0.000 1.185 213 F HN -0.148 nan 8.300 nan 0.000 0.552 214 P HA 0.134 nan 4.420 nan 0.000 0.264 214 P C 0.648 178.001 177.300 0.089 0.000 1.193 214 P CA 0.181 63.331 63.100 0.085 0.000 0.763 214 P CB 0.519 32.237 31.700 0.030 0.000 0.810 215 R N 2.529 123.072 120.500 0.070 0.000 2.091 215 R HA -0.174 4.167 4.340 0.001 0.000 0.238 215 R C 1.574 177.906 176.300 0.054 0.000 1.136 215 R CA 2.001 58.139 56.100 0.063 0.000 0.959 215 R CB -0.495 29.834 30.300 0.049 0.000 0.856 215 R HN 0.627 nan 8.270 nan 0.000 0.437 216 D N 0.366 120.791 120.400 0.041 0.000 2.178 216 D HA -0.104 4.536 4.640 0.001 0.000 0.202 216 D C 1.634 177.952 176.300 0.030 0.000 0.974 216 D CA 1.309 55.328 54.000 0.032 0.000 0.841 216 D CB -0.265 40.549 40.800 0.023 0.000 0.953 216 D HN 0.204 nan 8.370 nan 0.000 0.478 217 A N 0.886 123.724 122.820 0.030 0.000 1.873 217 A HA -0.000 4.320 4.320 0.001 0.000 0.215 217 A C 2.507 180.117 177.584 0.043 0.000 1.186 217 A CA 1.018 53.067 52.037 0.020 0.000 0.616 217 A CB -0.893 18.102 19.000 -0.008 0.000 0.823 217 A HN 0.256 nan 8.150 nan 0.000 0.442 218 L N -0.554 120.714 121.223 0.075 0.000 2.012 218 L HA -0.212 4.129 4.340 0.001 0.000 0.210 218 L C 2.513 179.420 176.870 0.062 0.000 1.073 218 L CA 1.504 56.398 54.840 0.090 0.000 0.748 218 L CB -0.539 41.585 42.059 0.107 0.000 0.891 218 L HN 0.376 nan 8.230 nan 0.000 0.431 219 I N -0.400 120.201 120.570 0.052 0.000 2.202 219 I HA -0.270 3.900 4.170 0.001 0.000 0.242 219 I C 2.800 178.938 176.117 0.035 0.000 1.091 219 I CA 1.137 62.462 61.300 0.042 0.000 1.368 219 I CB -0.465 37.559 38.000 0.040 0.000 1.058 219 I HN 0.199 nan 8.210 nan 0.000 0.410 220 A N 0.744 123.583 122.820 0.031 0.000 1.883 220 A HA -0.192 4.129 4.320 0.001 0.000 0.217 220 A C 2.523 180.121 177.584 0.023 0.000 1.186 220 A CA 2.039 54.090 52.037 0.023 0.000 0.624 220 A CB -0.899 18.111 19.000 0.017 0.000 0.822 220 A HN 0.436 nan 8.150 nan 0.000 0.444 221 A N -0.337 122.500 122.820 0.027 0.000 1.898 221 A HA -0.129 4.192 4.320 0.001 0.000 0.216 221 A C 2.140 179.742 177.584 0.031 0.000 1.181 221 A CA 1.955 54.009 52.037 0.028 0.000 0.620 221 A CB -0.453 18.567 19.000 0.033 0.000 0.819 221 A HN 0.568 nan 8.150 nan 0.000 0.442 222 K N -0.126 120.296 120.400 0.037 0.000 2.057 222 K HA -0.116 4.204 4.320 0.001 0.000 0.207 222 K C 2.150 178.768 176.600 0.030 0.000 1.049 222 K CA 1.683 57.992 56.287 0.036 0.000 0.931 222 K CB -0.211 32.313 32.500 0.041 0.000 0.714 222 K HN 0.393 nan 8.250 nan 0.000 0.440 223 S N 0.484 116.201 115.700 0.028 0.000 2.382 223 S HA -0.126 4.344 4.470 0.001 0.000 0.228 223 S C 1.992 176.604 174.600 0.019 0.000 1.027 223 S CA 1.145 59.360 58.200 0.024 0.000 0.991 223 S CB -0.244 62.970 63.200 0.023 0.000 0.823 223 S HN 0.538 nan 8.310 nan 0.000 0.469 224 A N 1.277 124.108 122.820 0.018 0.000 1.898 224 A HA 0.001 4.322 4.320 0.001 0.000 0.216 224 A C 2.056 179.648 177.584 0.013 0.000 1.181 224 A CA 1.062 53.107 52.037 0.014 0.000 0.620 224 A CB -0.619 18.389 19.000 0.012 0.000 0.819 224 A HN 0.481 nan 8.150 nan 0.000 0.442 225 I N -0.088 120.492 120.570 0.017 0.000 2.252 225 I HA -0.234 3.936 4.170 0.001 0.000 0.245 225 I C 2.136 178.262 176.117 0.015 0.000 1.102 225 I CA 1.064 62.374 61.300 0.017 0.000 1.385 225 I CB -0.427 37.586 38.000 0.023 0.000 1.064 225 I HN 0.267 nan 8.210 nan 0.000 0.414 226 N N 1.207 119.918 118.700 0.019 0.000 2.149 226 N HA -0.159 4.582 4.740 0.001 0.000 0.188 226 N C 1.881 177.396 175.510 0.008 0.000 1.019 226 N CA 1.642 54.704 53.050 0.019 0.000 0.857 226 N CB -0.382 38.120 38.487 0.025 0.000 0.997 226 N HN 0.362 nan 8.380 nan 0.000 0.426 227 A N 0.700 123.524 122.820 0.007 0.000 1.978 227 A HA -0.078 4.243 4.320 0.001 0.000 0.220 227 A C 2.275 179.856 177.584 -0.005 0.000 1.170 227 A CA 0.966 53.004 52.037 0.001 0.000 0.636 227 A CB -0.528 18.474 19.000 0.003 0.000 0.810 227 A HN 0.263 nan 8.150 nan 0.000 0.448 228 I N -0.097 120.470 120.570 -0.004 0.000 2.406 228 I HA -0.134 4.037 4.170 0.001 0.000 0.249 228 I C 2.376 178.482 176.117 -0.017 0.000 1.122 228 I CA 1.500 62.795 61.300 -0.009 0.000 1.431 228 I CB -0.007 37.990 38.000 -0.004 0.000 1.087 228 I HN 0.461 nan 8.210 nan 0.000 0.424 229 S N -0.378 115.313 115.700 -0.014 0.000 2.523 229 S HA 0.327 4.797 4.470 0.001 0.000 0.217 229 S C 0.543 175.114 174.600 -0.048 0.000 0.996 229 S CA -0.440 57.747 58.200 -0.022 0.000 0.921 229 S CB -0.165 63.035 63.200 -0.000 0.000 0.829 229 S HN 0.119 nan 8.310 nan 0.000 0.495 230 L N 3.006 124.202 121.223 -0.046 0.000 2.343 230 L HA 0.531 4.871 4.340 0.001 0.000 0.275 230 L C -2.048 174.764 176.870 -0.096 0.000 1.056 230 L CA -2.460 52.329 54.840 -0.085 0.000 0.804 230 L CB 0.812 42.851 42.059 -0.033 0.000 1.203 230 L HN 0.077 nan 8.230 nan 0.000 0.440 231 P HA 0.132 nan 4.420 nan 0.000 0.273 231 P C -0.819 176.444 177.300 -0.061 0.000 1.250 231 P CA -0.483 62.557 63.100 -0.100 0.000 0.793 231 P CB 0.672 32.297 31.700 -0.124 0.000 1.011 232 A N 1.727 124.520 122.820 -0.046 0.000 2.386 232 A HA 0.313 4.634 4.320 0.001 0.000 0.248 232 A C -1.324 176.244 177.584 -0.026 0.000 1.082 232 A CA -1.064 50.956 52.037 -0.029 0.000 0.789 232 A CB -1.031 17.954 19.000 -0.024 0.000 1.025 232 A HN 0.364 nan 8.150 nan 0.000 0.490 233 P HA -0.199 nan 4.420 nan 0.000 0.216 233 P C 1.599 178.891 177.300 -0.013 0.000 1.150 233 P CA 2.371 65.464 63.100 -0.012 0.000 0.843 233 P CB 0.078 31.775 31.700 -0.005 0.000 0.787 234 A N -0.150 122.662 122.820 -0.013 0.000 1.940 234 A HA -0.247 4.073 4.320 0.001 0.000 0.219 234 A C 2.103 179.679 177.584 -0.014 0.000 1.176 234 A CA 1.801 53.831 52.037 -0.011 0.000 0.631 234 A CB -1.185 17.808 19.000 -0.010 0.000 0.814 234 A HN 0.215 nan 8.150 nan 0.000 0.446 235 E N -0.490 119.697 120.200 -0.022 0.000 2.107 235 E HA -0.079 4.271 4.350 0.001 0.000 0.191 235 E C 1.929 178.512 176.600 -0.028 0.000 0.982 235 E CA 1.078 57.462 56.400 -0.027 0.000 0.809 235 E CB -0.204 29.473 29.700 -0.039 0.000 0.756 235 E HN 0.408 nan 8.360 nan 0.000 0.459 236 V N 1.287 121.184 119.914 -0.030 0.000 2.295 236 V HA -0.266 3.855 4.120 0.001 0.000 0.246 236 V C 2.197 178.280 176.094 -0.018 0.000 1.049 236 V CA 1.816 64.100 62.300 -0.026 0.000 1.024 236 V CB -0.490 31.321 31.823 -0.021 0.000 0.648 236 V HN 0.196 nan 8.190 nan 0.000 0.447 237 R N 0.322 120.814 120.500 -0.013 0.000 2.081 237 R HA -0.130 4.210 4.340 0.001 0.000 0.235 237 R C 2.432 178.734 176.300 0.003 0.000 1.131 237 R CA 1.525 57.621 56.100 -0.006 0.000 0.960 237 R CB -0.622 29.675 30.300 -0.005 0.000 0.856 237 R HN 0.542 nan 8.270 nan 0.000 0.436 238 A N 1.382 124.203 122.820 0.001 0.000 1.930 238 A HA -0.174 4.146 4.320 0.001 0.000 0.217 238 A C 1.499 179.096 177.584 0.020 0.000 1.175 238 A CA 1.649 53.691 52.037 0.009 0.000 0.627 238 A CB -0.331 18.669 19.000 0.001 0.000 0.815 238 A HN 0.141 nan 8.150 nan 0.000 0.443 239 D N 0.235 120.642 120.400 0.011 0.000 2.104 239 D HA -0.103 4.538 4.640 0.001 0.000 0.194 239 D C 2.238 178.570 176.300 0.054 0.000 0.994 239 D CA 1.739 55.752 54.000 0.023 0.000 0.830 239 D CB -0.386 40.411 40.800 -0.004 0.000 0.959 239 D HN 0.414 nan 8.370 nan 0.000 0.452 240 A N 0.678 123.515 122.820 0.029 0.000 1.902 240 A HA -0.035 4.286 4.320 0.001 0.000 0.217 240 A C 2.281 179.947 177.584 0.137 0.000 1.181 240 A CA 2.291 54.359 52.037 0.052 0.000 0.623 240 A CB -0.820 18.182 19.000 0.002 0.000 0.818 240 A HN 0.240 nan 8.150 nan 0.000 0.443 241 A N -0.691 122.179 122.820 0.083 0.000 1.930 241 A HA 0.010 4.330 4.320 0.001 0.000 0.217 241 A C 2.127 179.759 177.584 0.081 0.000 1.175 241 A CA 1.677 53.758 52.037 0.073 0.000 0.627 241 A CB -0.541 18.482 19.000 0.037 0.000 0.815 241 A HN 0.658 nan 8.150 nan 0.000 0.443 242 L N -1.387 119.889 121.223 0.088 0.000 2.027 242 L HA -0.041 4.300 4.340 0.001 0.000 0.206 242 L C 2.202 179.136 176.870 0.107 0.000 1.074 242 L CA 2.267 57.152 54.840 0.076 0.000 0.745 242 L CB -0.811 41.287 42.059 0.065 0.000 0.898 242 L HN 0.450 nan 8.230 nan 0.000 0.433 243 F N 0.040 119.993 119.950 0.004 0.000 2.091 243 F HA -0.307 4.220 4.527 0.001 0.000 0.299 243 F C 2.392 178.198 175.800 0.010 0.000 1.103 243 F CA 1.989 59.996 58.000 0.011 0.000 1.228 243 F CB -0.302 38.710 39.000 0.020 0.000 0.984 243 F HN 0.186 nan 8.300 nan 0.000 0.477 244 Q N 0.547 120.424 119.800 0.129 0.000 2.124 244 Q HA -0.217 4.123 4.340 0.001 0.000 0.202 244 Q C 2.237 178.185 176.000 -0.086 0.000 0.977 244 Q CA 1.763 57.562 55.803 -0.008 0.000 0.850 244 Q CB -0.694 28.101 28.738 0.095 0.000 0.901 244 Q HN 0.651 nan 8.270 nan 0.000 0.429 245 Q N -0.227 119.546 119.800 -0.045 0.000 2.084 245 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 245 Q C 2.066 178.014 176.000 -0.086 0.000 0.978 245 Q CA 0.936 56.709 55.803 -0.050 0.000 0.844 245 Q CB -0.018 28.706 28.738 -0.023 0.000 0.898 245 Q HN 0.235 nan 8.270 nan 0.000 0.426 246 L N -0.530 120.621 121.223 -0.119 0.000 2.179 246 L HA -0.109 4.231 4.340 0.001 0.000 0.208 246 L C 2.164 178.920 176.870 -0.189 0.000 1.096 246 L CA 0.851 55.612 54.840 -0.132 0.000 0.779 246 L CB -0.318 41.673 42.059 -0.113 0.000 0.922 246 L HN -0.000 nan 8.230 nan 0.000 0.443 247 V N -0.601 119.126 119.914 -0.311 0.000 2.626 247 V HA -0.231 3.889 4.120 0.001 0.000 0.252 247 V C 2.514 178.503 176.094 -0.175 0.000 1.067 247 V CA 1.347 63.449 62.300 -0.330 0.000 1.081 247 V CB -0.611 30.873 31.823 -0.566 0.000 0.686 247 V HN 0.405 nan 8.190 nan 0.000 0.468 248 R N 0.234 120.653 120.500 -0.135 0.000 2.237 248 R HA 0.012 4.353 4.340 0.001 0.000 0.219 248 R C 1.362 177.621 176.300 -0.068 0.000 1.080 248 R CA 0.662 56.712 56.100 -0.083 0.000 0.995 248 R CB -0.328 29.934 30.300 -0.063 0.000 0.875 248 R HN 0.566 nan 8.270 nan 0.000 0.462 249 G N -0.187 108.568 108.800 -0.075 0.000 2.606 249 G HA2 0.180 4.141 3.960 0.001 0.000 0.252 249 G HA3 0.180 4.141 3.960 0.001 0.000 0.252 249 G C 0.987 175.856 174.900 -0.051 0.000 1.206 249 G CA 0.260 45.325 45.100 -0.057 0.000 0.861 249 G HN 0.271 nan 8.290 nan 0.000 0.561 250 E N 0.402 120.579 120.200 -0.039 0.000 2.085 250 E HA -0.159 4.191 4.350 0.001 0.000 0.194 250 E C 2.243 178.823 176.600 -0.033 0.000 0.994 250 E CA 1.694 58.075 56.400 -0.032 0.000 0.801 250 E CB -0.453 29.232 29.700 -0.025 0.000 0.743 250 E HN 0.462 nan 8.360 nan 0.000 0.453 251 K N 0.028 120.406 120.400 -0.036 0.000 2.026 251 K HA -0.060 4.261 4.320 0.001 0.000 0.208 251 K C 2.339 178.911 176.600 -0.046 0.000 1.048 251 K CA 1.331 57.596 56.287 -0.037 0.000 0.929 251 K CB -0.757 31.722 32.500 -0.035 0.000 0.713 251 K HN 0.353 nan 8.250 nan 0.000 0.439 252 V N 2.206 122.084 119.914 -0.060 0.000 2.343 252 V HA -0.236 3.884 4.120 0.001 0.000 0.247 252 V C 2.570 178.632 176.094 -0.053 0.000 1.051 252 V CA 1.617 63.874 62.300 -0.072 0.000 1.036 252 V CB -0.380 31.378 31.823 -0.109 0.000 0.654 252 V HN 0.325 nan 8.190 nan 0.000 0.451 253 Q N -0.308 119.466 119.800 -0.043 0.000 2.050 253 Q HA -0.231 4.109 4.340 0.001 0.000 0.202 253 Q C 2.285 178.276 176.000 -0.014 0.000 0.980 253 Q CA 1.748 57.536 55.803 -0.024 0.000 0.840 253 Q CB -0.379 28.343 28.738 -0.027 0.000 0.898 253 Q HN 0.710 nan 8.270 nan 0.000 0.424 254 Q N 0.279 120.067 119.800 -0.020 0.000 2.020 254 Q HA -0.129 4.212 4.340 0.001 0.000 0.202 254 Q C 2.211 178.200 176.000 -0.018 0.000 0.982 254 Q CA 1.303 57.097 55.803 -0.014 0.000 0.838 254 Q CB -0.120 28.608 28.738 -0.016 0.000 0.899 254 Q HN 0.277 nan 8.270 nan 0.000 0.423 255 R N -0.335 120.142 120.500 -0.037 0.000 2.092 255 R HA -0.052 4.289 4.340 0.001 0.000 0.231 255 R C 2.367 178.609 176.300 -0.098 0.000 1.119 255 R CA 1.542 57.604 56.100 -0.063 0.000 0.970 255 R CB -0.255 30.002 30.300 -0.073 0.000 0.864 255 R HN 0.209 nan 8.270 nan 0.000 0.440 256 T N 0.955 115.463 114.554 -0.076 0.000 2.746 256 T HA -0.154 4.197 4.350 0.001 0.000 0.267 256 T C 1.981 176.744 174.700 0.106 0.000 1.039 256 T CA 1.469 63.535 62.100 -0.056 0.000 1.142 256 T CB -0.255 68.642 68.868 0.049 0.000 0.866 256 T HN 0.375 nan 8.240 nan 0.000 0.444 257 A N 1.385 124.266 122.820 0.101 0.000 1.902 257 A HA -0.132 4.188 4.320 0.001 0.000 0.217 257 A C 2.218 179.873 177.584 0.118 0.000 1.181 257 A CA 1.991 54.107 52.037 0.131 0.000 0.623 257 A CB -0.579 18.453 19.000 0.053 0.000 0.818 257 A HN 0.463 nan 8.150 nan 0.000 0.443 258 E N 0.236 120.461 120.200 0.041 0.000 2.072 258 E HA -0.111 4.239 4.350 0.001 0.000 0.191 258 E C 1.824 178.430 176.600 0.009 0.000 0.985 258 E CA 1.166 57.581 56.400 0.024 0.000 0.801 258 E CB -0.440 29.259 29.700 -0.002 0.000 0.750 258 E HN 0.589 nan 8.360 nan 0.000 0.452 259 L N -0.554 120.616 121.223 -0.088 0.000 2.042 259 L HA -0.166 4.174 4.340 0.001 0.000 0.210 259 L C 2.263 179.100 176.870 -0.055 0.000 1.076 259 L CA 1.236 55.952 54.840 -0.206 0.000 0.749 259 L CB -0.457 41.178 42.059 -0.708 0.000 0.893 259 L HN 0.174 nan 8.230 nan 0.000 0.432 260 F N 0.189 120.162 119.950 0.039 0.000 2.171 260 F HA -0.235 4.292 4.527 0.001 0.000 0.300 260 F C 2.657 178.518 175.800 0.101 0.000 1.090 260 F CA 1.435 59.524 58.000 0.148 0.000 1.293 260 F CB -0.358 38.718 39.000 0.127 0.000 1.013 260 F HN -0.029 nan 8.300 nan 0.000 0.486 261 K N 0.741 121.278 120.400 0.229 0.000 2.152 261 K HA -0.193 4.128 4.320 0.001 0.000 0.206 261 K C 1.312 177.980 176.600 0.113 0.000 1.048 261 K CA 1.498 57.870 56.287 0.142 0.000 0.933 261 K CB -0.245 32.312 32.500 0.095 0.000 0.721 261 K HN 0.387 nan 8.250 nan 0.000 0.447 262 Q N -1.000 118.860 119.800 0.101 0.000 2.280 262 Q HA 0.112 4.452 4.340 0.001 0.000 0.202 262 Q C 0.417 176.480 176.000 0.105 0.000 0.903 262 Q CA 0.372 56.228 55.803 0.088 0.000 0.948 262 Q CB 0.624 29.405 28.738 0.073 0.000 1.058 262 Q HN 0.553 nan 8.270 nan 0.000 0.493 263 G N 0.854 109.730 108.800 0.128 0.000 2.134 263 G HA2 -0.275 3.686 3.960 0.001 0.000 0.209 263 G HA3 -0.275 3.686 3.960 0.001 0.000 0.209 263 G C -0.196 174.773 174.900 0.116 0.000 0.993 263 G CA -0.613 44.560 45.100 0.121 0.000 0.669 263 G HN 0.359 nan 8.290 nan 0.000 0.519 264 F N 1.712 121.585 119.950 -0.129 0.000 2.629 264 F HA 0.349 4.876 4.527 0.001 0.000 0.369 264 F C 1.818 177.459 175.800 -0.265 0.000 1.125 264 F CA 1.728 59.550 58.000 -0.297 0.000 1.330 264 F CB 0.360 38.956 39.000 -0.672 0.000 1.071 264 F HN 0.491 nan 8.300 nan 0.000 0.595 265 Q N 0.995 120.488 119.800 -0.511 0.000 2.494 265 Q HA -0.236 4.105 4.340 0.001 0.000 0.266 265 Q C -0.070 175.858 176.000 -0.119 0.000 1.053 265 Q CA 0.983 56.595 55.803 -0.317 0.000 1.029 265 Q CB -2.358 26.305 28.738 -0.124 0.000 1.423 265 Q HN 0.801 nan 8.270 nan 0.000 0.516 266 T N -3.459 111.044 114.554 -0.085 0.000 2.901 266 T HA 0.547 4.898 4.350 0.001 0.000 0.293 266 T C -0.265 174.426 174.700 -0.014 0.000 1.084 266 T CA -1.179 60.906 62.100 -0.026 0.000 1.008 266 T CB 2.198 71.087 68.868 0.035 0.000 1.170 266 T HN 0.252 nan 8.240 nan 0.000 0.509 267 R N 0.929 121.445 120.500 0.027 0.000 3.701 267 R HA 0.486 4.826 4.340 0.001 0.000 0.210 267 R C 0.373 176.733 176.300 0.100 0.000 1.598 267 R CA -0.116 56.045 56.100 0.101 0.000 1.427 267 R CB -0.858 29.514 30.300 0.119 0.000 1.339 267 R HN 0.852 nan 8.270 nan 0.000 0.720 268 G N -0.504 108.358 108.800 0.104 0.000 3.211 268 G HA2 0.432 4.393 3.960 0.001 0.000 0.262 268 G HA3 0.432 4.393 3.960 0.001 0.000 0.262 268 G C 0.312 175.276 174.900 0.107 0.000 1.352 268 G CA 0.007 45.162 45.100 0.091 0.000 1.004 268 G HN 0.352 nan 8.290 nan 0.000 0.559 269 A N -1.075 121.800 122.820 0.091 0.000 1.930 269 A HA 0.058 4.379 4.320 0.001 0.000 0.217 269 A C 2.366 180.022 177.584 0.120 0.000 1.175 269 A CA 2.622 54.715 52.037 0.093 0.000 0.627 269 A CB -1.001 18.047 19.000 0.080 0.000 0.815 269 A HN 0.546 nan 8.150 nan 0.000 0.443 270 T N -0.087 114.547 114.554 0.133 0.000 2.746 270 T HA -0.113 4.238 4.350 0.001 0.000 0.267 270 T C 1.818 176.637 174.700 0.197 0.000 1.039 270 T CA 1.550 63.747 62.100 0.161 0.000 1.142 270 T CB -0.163 68.807 68.868 0.170 0.000 0.866 270 T HN 0.490 nan 8.240 nan 0.000 0.444 271 E N 0.779 121.096 120.200 0.196 0.000 2.112 271 E HA 0.100 4.450 4.350 0.001 0.000 0.190 271 E C 2.376 179.187 176.600 0.351 0.000 0.979 271 E CA 0.452 57.000 56.400 0.247 0.000 0.814 271 E CB -0.286 29.494 29.700 0.132 0.000 0.762 271 E HN 0.445 nan 8.360 nan 0.000 0.460 272 L N 0.967 122.346 121.223 0.260 0.000 2.083 272 L HA -0.146 4.195 4.340 0.001 0.000 0.209 272 L C 0.575 177.489 176.870 0.073 0.000 1.083 272 L CA 1.050 55.961 54.840 0.118 0.000 0.752 272 L CB 0.010 42.097 42.059 0.048 0.000 0.899 272 L HN -0.082 nan 8.230 nan 0.000 0.433 273 D N -0.581 119.877 120.400 0.096 0.000 2.886 273 D HA 0.123 4.763 4.640 0.001 0.000 0.355 273 D C 1.063 177.413 176.300 0.083 0.000 1.274 273 D CA -0.175 53.866 54.000 0.068 0.000 0.836 273 D CB 1.281 42.113 40.800 0.055 0.000 1.109 273 D HN -0.024 nan 8.370 nan 0.000 0.488 274 L N 1.151 122.447 121.223 0.121 0.000 2.083 274 L HA 0.017 4.357 4.340 0.001 0.000 0.209 274 L C 2.172 179.080 176.870 0.063 0.000 1.083 274 L CA 1.953 56.870 54.840 0.128 0.000 0.752 274 L CB -0.655 41.529 42.059 0.207 0.000 0.899 274 L HN 0.262 nan 8.230 nan 0.000 0.433 275 G N -0.853 107.981 108.800 0.056 0.000 2.491 275 G HA2 -0.325 3.636 3.960 0.001 0.000 0.218 275 G HA3 -0.325 3.636 3.960 0.001 0.000 0.218 275 G C 1.297 176.170 174.900 -0.045 0.000 1.180 275 G CA 1.033 46.147 45.100 0.023 0.000 0.774 275 G HN 0.441 nan 8.290 nan 0.000 0.562 276 D N 0.943 121.307 120.400 -0.059 0.000 2.117 276 D HA -0.018 4.622 4.640 0.001 0.000 0.198 276 D C 2.841 178.915 176.300 -0.376 0.000 0.982 276 D CA 1.191 55.105 54.000 -0.144 0.000 0.828 276 D CB -0.545 40.235 40.800 -0.035 0.000 0.967 276 D HN 0.316 nan 8.370 nan 0.000 0.464 277 A N 0.883 123.585 122.820 -0.197 0.000 1.940 277 A HA -0.136 4.185 4.320 0.001 0.000 0.219 277 A C 2.378 179.821 177.584 -0.235 0.000 1.176 277 A CA 0.890 52.822 52.037 -0.174 0.000 0.631 277 A CB -0.790 18.232 19.000 0.037 0.000 0.814 277 A HN 0.218 nan 8.150 nan 0.000 0.446 278 L N -0.747 120.376 121.223 -0.167 0.000 2.131 278 L HA -0.128 4.213 4.340 0.001 0.000 0.210 278 L C 2.692 179.475 176.870 -0.145 0.000 1.092 278 L CA 0.915 55.682 54.840 -0.121 0.000 0.759 278 L CB -0.691 41.328 42.059 -0.066 0.000 0.903 278 L HN 0.492 nan 8.230 nan 0.000 0.435 279 G N -1.140 107.512 108.800 -0.247 0.000 2.471 279 G HA2 -0.209 3.751 3.960 0.001 0.000 0.219 279 G HA3 -0.209 3.751 3.960 0.001 0.000 0.219 279 G C 1.070 175.902 174.900 -0.113 0.000 1.125 279 G CA 0.431 45.416 45.100 -0.192 0.000 0.775 279 G HN 0.551 nan 8.290 nan 0.000 0.548 280 H N -0.773 118.297 119.070 0.001 0.000 2.553 280 H HA 0.344 4.901 4.556 0.001 0.000 0.265 280 H C 1.140 176.465 175.328 -0.005 0.000 0.964 280 H CA -0.812 55.236 56.048 -0.000 0.000 1.156 280 H CB 0.333 30.097 29.762 0.003 0.000 1.411 280 H HN 0.197 nan 8.280 nan 0.000 0.558 281 L N 0.000 121.257 121.223 0.057 0.000 2.949 281 L HA 0.000 4.341 4.340 0.001 0.000 0.249 281 L CA 0.000 54.855 54.840 0.025 0.000 0.813 281 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 281 L HN 0.000 nan 8.230 nan 0.000 0.502