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 1fgg_1_A DATA FIRST_RESID 75 DATA SEQUENCE MTIYVVTPTY ARLVQKAELV RLSQTLSLVP RLHWLLVEDA EGPTPLVSGL DATA SEQUENCE LAASGLLFTH LVVLTPXXXX XXXXXXXWVH PRGVEQRNKA LDWLRGRGGA DATA SEQUENCE VGGEKDPPPP GTQGVVYFAD DDNTYSRELF EEMRWTRGVS VWPVGLVGGL DATA SEQUENCE RFEGPQVQDG RVVGFHTAWE PSRPFPVDMA GFAVALPLLL DKPNAQFDST DATA SEQUENCE APRGHLESSL LSHLVDPKDL EPRAANCTRV LVWHTRTEKP KMKQEEQLQR DATA SEQUENCE QGRGSDPAIE V 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 75 M HA 0.000 nan 4.480 nan 0.000 0.227 75 M C 0.000 176.209 176.300 -0.152 0.000 1.140 75 M CA 0.000 55.196 55.300 -0.173 0.000 0.988 75 M CB 0.000 32.395 32.600 -0.342 0.000 1.302 76 T N 5.402 119.906 114.554 -0.084 0.000 2.884 76 T HA 0.617 4.979 4.350 0.019 0.000 0.298 76 T C 0.026 174.626 174.700 -0.165 0.000 0.998 76 T CA -0.032 61.973 62.100 -0.159 0.000 1.124 76 T CB 0.276 69.016 68.868 -0.214 0.000 0.931 76 T HN 0.541 nan 8.240 nan 0.000 0.531 77 I N 3.549 123.994 120.570 -0.209 0.000 2.336 77 I HA 0.284 4.466 4.170 0.019 0.000 0.292 77 I C -0.830 175.187 176.117 -0.167 0.000 0.991 77 I CA -0.826 60.428 61.300 -0.077 0.000 1.227 77 I CB 0.872 38.871 38.000 -0.000 0.000 1.366 77 I HN 0.595 nan 8.210 nan 0.000 0.466 78 Y N 5.542 125.896 120.300 0.090 0.000 2.385 78 Y HA 0.342 4.878 4.550 -0.023 0.000 0.341 78 Y C 0.097 176.052 175.900 0.091 0.000 0.965 78 Y CA -0.780 57.372 58.100 0.088 0.000 1.180 78 Y CB 1.161 39.648 38.460 0.045 0.000 1.139 78 Y HN 0.194 nan 8.280 nan 0.000 0.502 79 V N 5.448 125.511 119.914 0.247 0.000 2.368 79 V HA 0.190 4.322 4.120 0.019 0.000 0.266 79 V C -0.070 176.192 176.094 0.279 0.000 1.045 79 V CA -0.827 61.623 62.300 0.251 0.000 0.899 79 V CB 0.771 32.723 31.823 0.216 0.000 1.006 79 V HN 0.478 nan 8.190 nan 0.000 0.470 80 V N 4.996 124.981 119.914 0.118 0.000 2.385 80 V HA 0.329 4.460 4.120 0.019 0.000 0.269 80 V C 0.494 176.712 176.094 0.206 0.000 1.043 80 V CA 0.085 62.484 62.300 0.165 0.000 0.906 80 V CB 1.230 33.193 31.823 0.233 0.000 0.995 80 V HN 0.938 nan 8.190 nan 0.000 0.467 81 T N 8.327 122.988 114.554 0.178 0.000 2.892 81 T HA 0.388 4.749 4.350 0.019 0.000 0.311 81 T C -2.703 172.038 174.700 0.069 0.000 1.033 81 T CA -1.036 61.174 62.100 0.184 0.000 0.991 81 T CB 1.867 70.976 68.868 0.402 0.000 0.981 81 T HN 0.445 nan 8.240 nan 0.000 0.457 82 P HA 0.450 nan 4.420 nan 0.000 0.284 82 P C -0.556 176.796 177.300 0.087 0.000 1.253 82 P CA -0.273 62.857 63.100 0.050 0.000 0.800 82 P CB 1.469 33.185 31.700 0.028 0.000 0.961 83 T N 2.229 116.834 114.554 0.085 0.000 2.883 83 T HA 0.689 5.051 4.350 0.019 0.000 0.301 83 T C -1.698 173.132 174.700 0.217 0.000 1.158 83 T CA -0.565 61.622 62.100 0.144 0.000 1.007 83 T CB 0.881 69.761 68.868 0.019 0.000 1.186 83 T HN 0.434 nan 8.240 nan 0.000 0.499 84 Y N 0.363 120.653 120.300 -0.017 0.000 2.597 84 Y HA 0.821 5.382 4.550 0.018 0.000 0.340 84 Y C -0.493 175.398 175.900 -0.015 0.000 1.097 84 Y CA -1.676 56.415 58.100 -0.016 0.000 1.037 84 Y CB 0.910 39.363 38.460 -0.011 0.000 1.305 84 Y HN 0.758 nan 8.280 nan 0.000 0.463 85 A N 4.216 126.961 122.820 -0.126 0.000 2.450 85 A HA 0.732 5.063 4.320 0.019 0.000 0.255 85 A C -0.111 177.289 177.584 -0.306 0.000 1.096 85 A CA -0.251 51.665 52.037 -0.201 0.000 0.778 85 A CB 0.102 19.061 19.000 -0.070 0.000 1.031 85 A HN 0.928 nan 8.150 nan 0.000 0.494 86 R N 1.812 122.120 120.500 -0.320 0.000 2.774 86 R HA 0.217 4.569 4.340 0.019 0.000 0.279 86 R C -0.512 175.686 176.300 -0.170 0.000 1.022 86 R CA -0.667 55.288 56.100 -0.242 0.000 0.855 86 R CB -0.289 29.804 30.300 -0.346 0.000 1.279 86 R HN 0.475 nan 8.270 nan 0.000 0.485 87 L N 0.626 121.786 121.223 -0.105 0.000 1.997 87 L HA -0.199 4.153 4.340 0.019 0.000 0.216 87 L C 2.258 179.081 176.870 -0.079 0.000 1.074 87 L CA 2.505 57.300 54.840 -0.075 0.000 0.763 87 L CB -0.566 41.464 42.059 -0.048 0.000 0.890 87 L HN 0.605 nan 8.230 nan 0.000 0.434 88 V N -3.324 116.539 119.914 -0.086 0.000 3.573 88 V HA -0.095 4.036 4.120 0.019 0.000 0.270 88 V C 2.072 178.116 176.094 -0.084 0.000 1.221 88 V CA 0.826 63.084 62.300 -0.069 0.000 1.163 88 V CB -0.438 31.356 31.823 -0.048 0.000 0.847 88 V HN 0.521 nan 8.190 nan 0.000 0.468 89 Q N 1.547 121.267 119.800 -0.135 0.000 2.014 89 Q HA -0.329 4.023 4.340 0.019 0.000 0.207 89 Q C 2.377 178.334 176.000 -0.072 0.000 0.993 89 Q CA 2.771 58.491 55.803 -0.138 0.000 0.850 89 Q CB -0.242 28.378 28.738 -0.197 0.000 0.916 89 Q HN 0.729 nan 8.270 nan 0.000 0.417 90 K N -0.552 119.809 120.400 -0.065 0.000 2.097 90 K HA -0.162 4.170 4.320 0.019 0.000 0.206 90 K C 1.976 178.563 176.600 -0.021 0.000 1.049 90 K CA 1.129 57.392 56.287 -0.041 0.000 0.933 90 K CB -0.241 32.233 32.500 -0.042 0.000 0.717 90 K HN 0.331 nan 8.250 nan 0.000 0.442 91 A N 1.546 124.351 122.820 -0.025 0.000 1.902 91 A HA -0.181 4.151 4.320 0.019 0.000 0.217 91 A C 1.879 179.464 177.584 0.002 0.000 1.181 91 A CA 1.603 53.632 52.037 -0.014 0.000 0.623 91 A CB -0.408 18.580 19.000 -0.019 0.000 0.818 91 A HN 0.352 nan 8.150 nan 0.000 0.443 92 E N 0.127 120.330 120.200 0.005 0.000 2.077 92 E HA -0.137 4.225 4.350 0.019 0.000 0.193 92 E C 2.059 178.703 176.600 0.073 0.000 0.989 92 E CA 1.081 57.503 56.400 0.037 0.000 0.800 92 E CB -0.429 29.292 29.700 0.035 0.000 0.746 92 E HN 0.693 nan 8.360 nan 0.000 0.452 93 L N 0.538 121.807 121.223 0.076 0.000 2.156 93 L HA -0.105 4.247 4.340 0.019 0.000 0.208 93 L C 2.545 179.477 176.870 0.103 0.000 1.095 93 L CA 0.400 55.330 54.840 0.150 0.000 0.770 93 L CB -0.415 41.713 42.059 0.115 0.000 0.914 93 L HN -0.034 nan 8.230 nan 0.000 0.439 94 V N 0.979 120.918 119.914 0.041 0.000 2.237 94 V HA -0.281 3.851 4.120 0.019 0.000 0.245 94 V C 2.732 178.823 176.094 -0.004 0.000 1.046 94 V CA 2.296 64.603 62.300 0.012 0.000 1.007 94 V CB -0.673 31.148 31.823 -0.003 0.000 0.638 94 V HN 0.584 nan 8.190 nan 0.000 0.445 95 R N 0.290 120.792 120.500 0.005 0.000 2.115 95 R HA -0.132 4.220 4.340 0.019 0.000 0.230 95 R C 2.211 178.508 176.300 -0.005 0.000 1.111 95 R CA 1.672 57.772 56.100 -0.000 0.000 0.976 95 R CB -0.743 29.563 30.300 0.010 0.000 0.870 95 R HN 0.444 nan 8.270 nan 0.000 0.445 96 L N 2.102 123.329 121.223 0.007 0.000 2.044 96 L HA -0.101 4.250 4.340 0.019 0.000 0.205 96 L C 2.406 179.122 176.870 -0.257 0.000 1.075 96 L CA 2.269 57.084 54.840 -0.041 0.000 0.747 96 L CB -0.561 41.520 42.059 0.038 0.000 0.903 96 L HN 0.375 nan 8.230 nan 0.000 0.435 97 S N -1.309 114.230 115.700 -0.269 0.000 2.382 97 S HA -0.266 4.215 4.470 0.019 0.000 0.228 97 S C 1.886 176.335 174.600 -0.252 0.000 1.027 97 S CA 1.340 59.302 58.200 -0.397 0.000 0.991 97 S CB -0.769 62.365 63.200 -0.110 0.000 0.823 97 S HN 0.673 nan 8.310 nan 0.000 0.469 98 Q N 0.498 120.213 119.800 -0.142 0.000 2.167 98 Q HA -0.035 4.317 4.340 0.019 0.000 0.202 98 Q C 2.212 178.142 176.000 -0.115 0.000 0.970 98 Q CA 1.651 57.391 55.803 -0.104 0.000 0.855 98 Q CB -0.435 28.268 28.738 -0.059 0.000 0.911 98 Q HN 0.600 nan 8.270 nan 0.000 0.438 99 T N 1.113 115.598 114.554 -0.115 0.000 2.812 99 T HA -0.026 4.335 4.350 0.019 0.000 0.264 99 T C 1.743 176.324 174.700 -0.198 0.000 1.042 99 T CA 0.674 62.724 62.100 -0.084 0.000 1.140 99 T CB -0.060 68.821 68.868 0.023 0.000 0.870 99 T HN 0.188 nan 8.240 nan 0.000 0.445 100 L N 1.755 122.771 121.223 -0.345 0.000 2.191 100 L HA -0.063 4.288 4.340 0.019 0.000 0.212 100 L C 2.669 179.313 176.870 -0.376 0.000 1.103 100 L CA 1.192 55.726 54.840 -0.510 0.000 0.769 100 L CB -0.716 40.909 42.059 -0.724 0.000 0.908 100 L HN 0.373 nan 8.230 nan 0.000 0.438 101 S N -0.477 115.067 115.700 -0.259 0.000 2.555 101 S HA -0.028 4.454 4.470 0.019 0.000 0.230 101 S C 1.655 176.165 174.600 -0.149 0.000 0.978 101 S CA 0.441 58.535 58.200 -0.176 0.000 0.934 101 S CB -0.309 62.818 63.200 -0.123 0.000 0.766 101 S HN 0.436 nan 8.310 nan 0.000 0.533 102 L N 0.999 122.125 121.223 -0.161 0.000 2.509 102 L HA 0.278 4.629 4.340 0.019 0.000 0.222 102 L C -0.025 176.765 176.870 -0.133 0.000 1.123 102 L CA -0.054 54.717 54.840 -0.114 0.000 0.856 102 L CB 0.107 42.122 42.059 -0.075 0.000 0.985 102 L HN 0.189 nan 8.230 nan 0.000 0.456 103 V N 1.972 121.750 119.914 -0.226 0.000 2.383 103 V HA 0.293 4.425 4.120 0.019 0.000 0.275 103 V C -1.897 174.074 176.094 -0.204 0.000 1.036 103 V CA -1.489 60.660 62.300 -0.251 0.000 0.889 103 V CB 1.042 32.557 31.823 -0.513 0.000 0.985 103 V HN 0.019 nan 8.190 nan 0.000 0.459 104 P HA 0.332 nan 4.420 nan 0.000 0.277 104 P C -0.319 176.902 177.300 -0.132 0.000 1.240 104 P CA -0.574 62.458 63.100 -0.113 0.000 0.798 104 P CB 0.547 32.204 31.700 -0.072 0.000 0.979 105 R N -0.924 119.503 120.500 -0.122 0.000 3.205 105 R HA -0.159 4.193 4.340 0.019 0.000 0.249 105 R C -0.404 175.791 176.300 -0.175 0.000 0.937 105 R CA 0.268 56.288 56.100 -0.134 0.000 0.641 105 R CB -2.218 28.008 30.300 -0.124 0.000 1.114 105 R HN 0.488 nan 8.270 nan 0.000 0.451 106 L N 0.092 121.208 121.223 -0.179 0.000 2.409 106 L HA 0.437 4.788 4.340 0.019 0.000 0.272 106 L C -0.557 176.251 176.870 -0.105 0.000 0.980 106 L CA -0.868 53.855 54.840 -0.194 0.000 0.826 106 L CB 1.563 43.457 42.059 -0.275 0.000 1.268 106 L HN 0.306 nan 8.230 nan 0.000 0.407 107 H N 4.587 123.517 119.070 -0.233 0.000 2.595 107 H HA 0.204 4.768 4.556 0.014 0.000 0.313 107 H C -1.495 173.906 175.328 0.121 0.000 1.023 107 H CA -0.766 55.229 56.048 -0.089 0.000 1.218 107 H CB 0.883 30.503 29.762 -0.236 0.000 1.403 107 H HN 0.671 nan 8.280 nan 0.000 0.477 108 W N 7.870 129.326 121.300 0.260 0.000 2.358 108 W HA 0.231 4.899 4.660 0.014 0.000 0.307 108 W C -1.257 175.369 176.519 0.179 0.000 1.203 108 W CA -1.035 56.403 57.345 0.155 0.000 1.279 108 W CB 0.261 29.766 29.460 0.076 0.000 1.264 108 W HN 0.546 nan 8.180 nan 0.000 0.474 109 L N 8.826 130.154 121.223 0.175 0.000 2.314 109 L HA 0.196 4.547 4.340 0.019 0.000 0.275 109 L C -0.204 176.504 176.870 -0.269 0.000 1.068 109 L CA -1.010 53.775 54.840 -0.091 0.000 0.894 109 L CB 0.144 42.174 42.059 -0.048 0.000 1.275 109 L HN 0.148 nan 8.230 nan 0.000 0.432 110 L N 4.658 125.569 121.223 -0.519 0.000 2.278 110 L HA 0.348 4.699 4.340 0.019 0.000 0.287 110 L C -0.207 176.484 176.870 -0.298 0.000 1.072 110 L CA 0.032 54.479 54.840 -0.656 0.000 0.819 110 L CB 1.365 42.759 42.059 -1.108 0.000 1.176 110 L HN 0.165 nan 8.230 nan 0.000 0.435 111 V N 5.364 125.177 119.914 -0.169 0.000 2.328 111 V HA 0.365 4.496 4.120 0.019 0.000 0.278 111 V C 0.188 176.270 176.094 -0.021 0.000 1.021 111 V CA -0.820 61.451 62.300 -0.049 0.000 0.838 111 V CB 0.913 32.735 31.823 -0.002 0.000 0.999 111 V HN 0.683 nan 8.190 nan 0.000 0.447 112 E N 2.810 123.022 120.200 0.020 0.000 2.313 112 E HA 0.120 4.481 4.350 0.019 0.000 0.276 112 E C -0.462 176.168 176.600 0.051 0.000 1.031 112 E CA -0.340 56.084 56.400 0.040 0.000 0.857 112 E CB 1.182 30.934 29.700 0.086 0.000 1.040 112 E HN 0.604 nan 8.360 nan 0.000 0.408 113 D N 2.802 123.244 120.400 0.071 0.000 2.631 113 D HA 0.298 4.949 4.640 0.019 0.000 0.227 113 D C -1.210 175.129 176.300 0.065 0.000 1.146 113 D CA -0.116 53.921 54.000 0.062 0.000 1.009 113 D CB -0.247 40.596 40.800 0.072 0.000 1.057 113 D HN 0.453 nan 8.370 nan 0.000 0.509 114 A N 2.150 124.997 122.820 0.044 0.000 2.583 114 A HA 0.422 4.754 4.320 0.019 0.000 0.289 114 A C 0.862 178.457 177.584 0.018 0.000 1.151 114 A CA -0.577 51.480 52.037 0.035 0.000 0.695 114 A CB 0.993 20.016 19.000 0.038 0.000 1.290 114 A HN 0.230 nan 8.150 nan 0.000 0.419 115 E N -0.355 119.853 120.200 0.012 0.000 2.150 115 E HA 0.190 4.552 4.350 0.019 0.000 0.193 115 E C 0.919 177.516 176.600 -0.005 0.000 0.985 115 E CA 1.147 57.549 56.400 0.003 0.000 0.814 115 E CB 0.115 29.816 29.700 0.002 0.000 0.752 115 E HN 0.812 nan 8.360 nan 0.000 0.466 116 G N 0.643 109.438 108.800 -0.007 0.000 2.600 116 G HA2 0.273 4.245 3.960 0.019 0.000 0.293 116 G HA3 0.273 4.245 3.960 0.019 0.000 0.293 116 G C -2.945 171.940 174.900 -0.026 0.000 1.408 116 G CA -1.091 43.993 45.100 -0.026 0.000 0.782 116 G HN -0.215 nan 8.290 nan 0.000 0.482 117 P HA 0.231 nan 4.420 nan 0.000 0.268 117 P C 0.232 177.551 177.300 0.032 0.000 1.204 117 P CA 0.309 63.382 63.100 -0.045 0.000 0.768 117 P CB 0.896 32.465 31.700 -0.219 0.000 0.842 118 T N 0.353 114.955 114.554 0.080 0.000 2.928 118 T HA 0.358 4.720 4.350 0.019 0.000 0.284 118 T C -1.917 172.805 174.700 0.037 0.000 1.008 118 T CA -2.096 60.027 62.100 0.039 0.000 1.057 118 T CB 0.949 69.827 68.868 0.017 0.000 1.018 118 T HN 0.089 nan 8.240 nan 0.000 0.493 119 P HA -0.051 nan 4.420 nan 0.000 0.215 119 P C 1.800 179.093 177.300 -0.011 0.000 1.153 119 P CA 0.487 63.590 63.100 0.006 0.000 0.853 119 P CB 0.004 31.703 31.700 -0.001 0.000 0.788 120 L N -0.661 120.548 121.223 -0.023 0.000 1.990 120 L HA -0.201 4.151 4.340 0.019 0.000 0.213 120 L C 2.119 178.945 176.870 -0.074 0.000 1.072 120 L CA 1.891 56.704 54.840 -0.044 0.000 0.755 120 L CB -0.770 41.260 42.059 -0.048 0.000 0.889 120 L HN -0.160 nan 8.230 nan 0.000 0.432 121 V N -0.899 118.961 119.914 -0.090 0.000 2.358 121 V HA -0.235 3.896 4.120 0.019 0.000 0.246 121 V C 2.572 178.527 176.094 -0.232 0.000 1.047 121 V CA 1.859 64.044 62.300 -0.191 0.000 1.035 121 V CB -0.260 31.420 31.823 -0.239 0.000 0.658 121 V HN 0.463 nan 8.190 nan 0.000 0.452 122 S N 0.734 116.387 115.700 -0.078 0.000 2.370 122 S HA -0.156 4.326 4.470 0.019 0.000 0.226 122 S C 2.068 176.626 174.600 -0.071 0.000 1.033 122 S CA 1.491 59.684 58.200 -0.012 0.000 1.011 122 S CB -0.726 62.537 63.200 0.105 0.000 0.852 122 S HN 0.697 nan 8.310 nan 0.000 0.457 123 G N 1.354 110.119 108.800 -0.058 0.000 2.402 123 G HA2 -0.138 3.833 3.960 0.019 0.000 0.216 123 G HA3 -0.138 3.833 3.960 0.019 0.000 0.216 123 G C 1.405 176.253 174.900 -0.087 0.000 1.162 123 G CA 0.709 45.778 45.100 -0.053 0.000 0.777 123 G HN 0.449 nan 8.290 nan 0.000 0.539 124 L N -0.047 121.105 121.223 -0.118 0.000 2.056 124 L HA 0.100 4.452 4.340 0.019 0.000 0.207 124 L C 2.767 179.528 176.870 -0.182 0.000 1.078 124 L CA 0.970 55.739 54.840 -0.117 0.000 0.749 124 L CB -0.151 41.848 42.059 -0.101 0.000 0.901 124 L HN 0.189 nan 8.230 nan 0.000 0.433 125 L N -0.389 120.627 121.223 -0.346 0.000 1.994 125 L HA -0.205 4.146 4.340 0.019 0.000 0.208 125 L C 2.839 179.406 176.870 -0.506 0.000 1.071 125 L CA 1.278 55.714 54.840 -0.673 0.000 0.745 125 L CB -0.882 40.445 42.059 -1.220 0.000 0.892 125 L HN 0.368 nan 8.230 nan 0.000 0.431 126 A N -0.127 122.549 122.820 -0.240 0.000 1.940 126 A HA -0.207 4.124 4.320 0.019 0.000 0.219 126 A C 2.354 179.942 177.584 0.008 0.000 1.176 126 A CA 1.968 54.009 52.037 0.006 0.000 0.631 126 A CB -0.659 18.368 19.000 0.046 0.000 0.814 126 A HN 0.451 nan 8.150 nan 0.000 0.446 127 A N -0.192 122.605 122.820 -0.038 0.000 2.178 127 A HA 0.157 4.489 4.320 0.019 0.000 0.211 127 A C 2.288 179.861 177.584 -0.019 0.000 1.157 127 A CA 1.420 53.446 52.037 -0.019 0.000 0.780 127 A CB -0.671 18.314 19.000 -0.025 0.000 0.828 127 A HN 0.927 nan 8.150 nan 0.000 0.476 128 S N -0.880 114.797 115.700 -0.037 0.000 2.399 128 S HA 0.187 4.668 4.470 0.019 0.000 0.231 128 S C 1.718 176.322 174.600 0.006 0.000 1.022 128 S CA 1.556 59.745 58.200 -0.018 0.000 0.983 128 S CB -0.704 62.490 63.200 -0.011 0.000 0.803 128 S HN 1.896 nan 8.310 nan 0.000 0.480 129 G N 0.578 109.403 108.800 0.042 0.000 2.159 129 G HA2 -0.221 3.750 3.960 0.019 0.000 0.256 129 G HA3 -0.221 3.750 3.960 0.019 0.000 0.256 129 G C -0.047 174.892 174.900 0.064 0.000 0.977 129 G CA 0.462 45.592 45.100 0.049 0.000 0.652 129 G HN 0.589 nan 8.290 nan 0.000 0.531 130 L N -0.157 121.134 121.223 0.113 0.000 2.399 130 L HA 0.714 5.065 4.340 0.019 0.000 0.265 130 L C 0.772 177.784 176.870 0.237 0.000 1.089 130 L CA -1.345 53.573 54.840 0.130 0.000 0.802 130 L CB 1.020 43.161 42.059 0.137 0.000 1.180 130 L HN 0.132 nan 8.230 nan 0.000 0.454 131 L N 2.733 124.011 121.223 0.091 0.000 2.319 131 L HA 0.450 4.802 4.340 0.019 0.000 0.280 131 L C -0.645 176.266 176.870 0.068 0.000 1.099 131 L CA 0.353 55.156 54.840 -0.061 0.000 0.828 131 L CB -0.057 41.873 42.059 -0.216 0.000 1.150 131 L HN 0.437 nan 8.230 nan 0.000 0.442 132 F N 1.356 121.234 119.950 -0.119 0.000 2.745 132 F HA 0.840 5.378 4.527 0.018 0.000 0.316 132 F C -1.016 174.845 175.800 0.101 0.000 1.155 132 F CA -0.741 57.308 58.000 0.082 0.000 0.937 132 F CB 1.484 40.536 39.000 0.088 0.000 1.361 132 F HN 0.276 nan 8.300 nan 0.000 0.472 133 T N 0.197 114.902 114.554 0.250 0.000 2.991 133 T HA 0.256 4.617 4.350 0.019 0.000 0.303 133 T C -1.855 172.888 174.700 0.071 0.000 1.015 133 T CA -0.483 61.596 62.100 -0.036 0.000 1.007 133 T CB 0.769 69.351 68.868 -0.477 0.000 1.034 133 T HN 0.888 nan 8.240 nan 0.000 0.446 134 H N 3.553 122.634 119.070 0.019 0.000 2.517 134 H HA 0.705 5.272 4.556 0.018 0.000 0.317 134 H C -0.936 174.310 175.328 -0.136 0.000 1.080 134 H CA -0.797 55.233 56.048 -0.030 0.000 1.301 134 H CB 0.556 30.363 29.762 0.075 0.000 1.425 134 H HN 0.384 nan 8.280 nan 0.000 0.471 135 L N 4.881 126.190 121.223 0.143 0.000 2.333 135 L HA 0.583 4.935 4.340 0.019 0.000 0.263 135 L C -1.019 175.879 176.870 0.046 0.000 1.014 135 L CA -1.096 53.739 54.840 -0.008 0.000 0.820 135 L CB 2.398 44.412 42.059 -0.076 0.000 1.352 135 L HN 0.393 nan 8.230 nan 0.000 0.421 136 V N 1.565 121.473 119.914 -0.011 0.000 2.851 136 V HA 0.689 4.821 4.120 0.019 0.000 0.307 136 V C -1.205 174.894 176.094 0.008 0.000 1.129 136 V CA -0.628 61.672 62.300 0.001 0.000 0.932 136 V CB 2.580 34.380 31.823 -0.039 0.000 1.024 136 V HN 0.447 nan 8.190 nan 0.000 0.426 137 V N 5.606 125.530 119.914 0.018 0.000 2.924 137 V HA 0.608 4.739 4.120 0.019 0.000 0.300 137 V C -1.760 174.344 176.094 0.017 0.000 1.227 137 V CA -0.448 61.864 62.300 0.019 0.000 0.954 137 V CB 2.148 33.987 31.823 0.028 0.000 1.055 137 V HN 0.771 nan 8.190 nan 0.000 0.429 138 L N 4.693 125.923 121.223 0.012 0.000 2.357 138 L HA 0.696 5.047 4.340 0.019 0.000 0.273 138 L C 0.498 177.369 176.870 0.001 0.000 1.080 138 L CA 0.663 55.508 54.840 0.008 0.000 0.803 138 L CB 1.875 43.937 42.059 0.005 0.000 1.174 138 L HN 0.817 nan 8.230 nan 0.000 0.443 139 T N 5.685 120.235 114.554 -0.007 0.000 2.743 139 T HA 0.407 4.769 4.350 0.019 0.000 0.293 139 T C -1.966 172.721 174.700 -0.021 0.000 0.945 139 T CA -0.763 61.326 62.100 -0.018 0.000 1.030 139 T CB 0.554 69.399 68.868 -0.038 0.000 0.912 139 T HN 0.556 nan 8.240 nan 0.000 0.483 153 V N 2.401 122.247 119.914 -0.113 0.000 2.530 153 V HA 0.171 4.303 4.120 0.019 0.000 0.282 153 V C -0.266 175.687 176.094 -0.234 0.000 1.048 153 V CA -0.284 61.938 62.300 -0.130 0.000 0.997 153 V CB 0.702 32.525 31.823 0.001 0.000 0.987 153 V HN 0.512 nan 8.190 nan 0.000 0.477 154 H N 4.001 123.138 119.070 0.112 0.000 2.486 154 H HA 0.390 4.957 4.556 0.019 0.000 0.239 154 H C -2.330 173.017 175.328 0.031 0.000 1.480 154 H CA -1.779 54.307 56.048 0.064 0.000 1.324 154 H CB -0.180 29.604 29.762 0.037 0.000 1.486 154 H HN 0.525 nan 8.280 nan 0.000 0.544 155 P HA 0.104 nan 4.420 nan 0.000 0.267 155 P C -0.254 177.053 177.300 0.012 0.000 1.200 155 P CA -0.126 63.005 63.100 0.052 0.000 0.772 155 P CB 0.893 32.620 31.700 0.044 0.000 0.855 156 R N 1.258 121.742 120.500 -0.025 0.000 2.561 156 R HA 0.546 4.897 4.340 0.019 0.000 0.297 156 R C 0.740 176.979 176.300 -0.100 0.000 0.969 156 R CA -0.290 55.765 56.100 -0.076 0.000 0.879 156 R CB 1.549 31.798 30.300 -0.085 0.000 1.178 156 R HN 0.735 nan 8.270 nan 0.000 0.445 157 G N 0.970 109.705 108.800 -0.108 0.000 2.184 157 G HA2 -0.311 3.660 3.960 0.019 0.000 0.264 157 G HA3 -0.311 3.660 3.960 0.019 0.000 0.264 157 G C 0.783 175.604 174.900 -0.131 0.000 0.975 157 G CA 0.444 45.483 45.100 -0.102 0.000 0.642 157 G HN 0.403 nan 8.290 nan 0.000 0.536 158 V N 0.723 120.563 119.914 -0.124 0.000 2.214 158 V HA -0.241 3.890 4.120 0.019 0.000 0.247 158 V C 2.697 178.774 176.094 -0.029 0.000 1.051 158 V CA 3.077 65.310 62.300 -0.113 0.000 1.003 158 V CB -0.716 31.091 31.823 -0.026 0.000 0.635 158 V HN 0.549 nan 8.190 nan 0.000 0.447 159 E N 0.120 120.320 120.200 0.000 0.000 2.070 159 E HA -0.283 4.079 4.350 0.019 0.000 0.197 159 E C 2.147 178.770 176.600 0.038 0.000 1.004 159 E CA 1.592 58.009 56.400 0.028 0.000 0.805 159 E CB -0.544 29.166 29.700 0.017 0.000 0.744 159 E HN 0.643 nan 8.360 nan 0.000 0.451 160 Q N 0.379 120.189 119.800 0.016 0.000 2.061 160 Q HA -0.082 4.270 4.340 0.019 0.000 0.204 160 Q C 2.166 178.208 176.000 0.069 0.000 0.984 160 Q CA 1.597 57.419 55.803 0.032 0.000 0.846 160 Q CB -0.214 28.533 28.738 0.015 0.000 0.902 160 Q HN 0.228 nan 8.270 nan 0.000 0.421 161 R N 0.140 120.665 120.500 0.042 0.000 2.081 161 R HA -0.055 4.297 4.340 0.019 0.000 0.235 161 R C 1.767 178.217 176.300 0.251 0.000 1.131 161 R CA 1.280 57.455 56.100 0.126 0.000 0.960 161 R CB -0.331 29.863 30.300 -0.176 0.000 0.856 161 R HN 0.314 nan 8.270 nan 0.000 0.436 162 N N 0.945 119.769 118.700 0.207 0.000 2.309 162 N HA -0.152 4.599 4.740 0.019 0.000 0.182 162 N C 1.571 177.181 175.510 0.167 0.000 1.018 162 N CA 1.021 54.194 53.050 0.204 0.000 0.876 162 N CB -0.088 38.491 38.487 0.152 0.000 0.972 162 N HN 0.068 nan 8.380 nan 0.000 0.434 163 K N 1.486 121.971 120.400 0.142 0.000 2.057 163 K HA 0.083 4.414 4.320 0.019 0.000 0.206 163 K C 1.781 178.491 176.600 0.183 0.000 1.050 163 K CA 1.244 57.611 56.287 0.132 0.000 0.935 163 K CB -0.542 32.014 32.500 0.093 0.000 0.715 163 K HN 0.065 nan 8.250 nan 0.000 0.439 164 A N 0.735 123.674 122.820 0.198 0.000 1.902 164 A HA -0.098 4.234 4.320 0.019 0.000 0.217 164 A C 2.237 180.001 177.584 0.301 0.000 1.181 164 A CA 1.627 53.806 52.037 0.237 0.000 0.623 164 A CB -0.723 18.417 19.000 0.234 0.000 0.818 164 A HN 0.325 nan 8.150 nan 0.000 0.443 165 L N -0.518 120.874 121.223 0.283 0.000 2.046 165 L HA -0.207 4.144 4.340 0.019 0.000 0.208 165 L C 2.188 179.150 176.870 0.153 0.000 1.077 165 L CA 1.481 56.456 54.840 0.226 0.000 0.747 165 L CB -0.708 41.481 42.059 0.217 0.000 0.896 165 L HN 0.323 nan 8.230 nan 0.000 0.432 166 D N -0.730 119.763 120.400 0.154 0.000 2.104 166 D HA -0.255 4.397 4.640 0.019 0.000 0.194 166 D C 1.720 178.090 176.300 0.118 0.000 0.994 166 D CA 1.298 55.364 54.000 0.109 0.000 0.830 166 D CB -0.282 40.584 40.800 0.111 0.000 0.959 166 D HN 0.428 nan 8.370 nan 0.000 0.452 167 W N 1.604 122.911 121.300 0.012 0.000 2.338 167 W HA -0.121 4.547 4.660 0.013 0.000 0.304 167 W C 2.076 178.577 176.519 -0.031 0.000 1.212 167 W CA 1.074 58.417 57.345 -0.003 0.000 1.264 167 W CB -0.466 28.998 29.460 0.006 0.000 1.142 167 W HN -0.084 nan 8.180 nan 0.000 0.512 168 L N 0.349 121.581 121.223 0.016 0.000 2.191 168 L HA -0.144 4.207 4.340 0.019 0.000 0.212 168 L C 2.133 178.836 176.870 -0.279 0.000 1.103 168 L CA 1.291 55.986 54.840 -0.241 0.000 0.769 168 L CB -0.596 41.425 42.059 -0.065 0.000 0.908 168 L HN -0.117 nan 8.230 nan 0.000 0.438 169 R N -0.234 120.170 120.500 -0.160 0.000 2.335 169 R HA 0.127 4.478 4.340 0.019 0.000 0.223 169 R C 1.140 177.345 176.300 -0.160 0.000 0.940 169 R CA 0.539 56.559 56.100 -0.134 0.000 1.086 169 R CB 0.163 30.426 30.300 -0.063 0.000 1.073 169 R HN 0.377 nan 8.270 nan 0.000 0.504 170 G N 1.257 109.901 108.800 -0.259 0.000 2.148 170 G HA2 -0.341 3.631 3.960 0.019 0.000 0.254 170 G HA3 -0.341 3.631 3.960 0.019 0.000 0.254 170 G C 0.641 175.457 174.900 -0.139 0.000 0.981 170 G CA 0.054 45.012 45.100 -0.238 0.000 0.670 170 G HN 0.378 nan 8.290 nan 0.000 0.528 171 R N 0.467 120.914 120.500 -0.088 0.000 2.363 171 R HA 0.435 4.787 4.340 0.019 0.000 0.236 171 R C 1.791 178.111 176.300 0.034 0.000 0.966 171 R CA 0.532 56.623 56.100 -0.016 0.000 1.100 171 R CB -0.107 30.200 30.300 0.011 0.000 1.125 171 R HN 1.322 nan 8.270 nan 0.000 0.514 172 G N 0.026 108.844 108.800 0.030 0.000 2.682 172 G HA2 -0.158 3.813 3.960 0.019 0.000 0.256 172 G HA3 -0.158 3.813 3.960 0.019 0.000 0.256 172 G C 0.586 175.662 174.900 0.293 0.000 1.333 172 G CA -0.097 45.099 45.100 0.161 0.000 0.904 172 G HN 0.527 nan 8.290 nan 0.000 0.569 173 G N -2.634 106.314 108.800 0.246 0.000 2.227 173 G HA2 0.402 4.374 3.960 0.019 0.000 0.168 173 G HA3 0.402 4.374 3.960 0.019 0.000 0.168 173 G C 0.701 175.653 174.900 0.087 0.000 1.006 173 G CA 1.062 46.258 45.100 0.160 0.000 0.684 173 G HN 2.513 nan 8.290 nan 0.000 0.489 174 A N 0.101 122.991 122.820 0.117 0.000 2.386 174 A HA 0.759 5.090 4.320 0.019 0.000 0.248 174 A C 1.471 179.037 177.584 -0.031 0.000 1.082 174 A CA 0.718 52.740 52.037 -0.025 0.000 0.789 174 A CB 1.035 20.051 19.000 0.027 0.000 1.025 174 A HN 1.583 nan 8.150 nan 0.000 0.490 175 V N -1.148 118.709 119.914 -0.095 0.000 3.382 175 V HA 0.649 4.780 4.120 0.019 0.000 0.296 175 V C 0.449 176.490 176.094 -0.087 0.000 1.529 175 V CA 0.536 62.759 62.300 -0.129 0.000 1.048 175 V CB -0.296 31.366 31.823 -0.268 0.000 0.878 175 V HN 1.731 nan 8.190 nan 0.000 0.442 176 G N -1.652 107.147 108.800 -0.001 0.000 2.579 176 G HA2 0.643 4.614 3.960 0.019 0.000 0.292 176 G HA3 0.643 4.614 3.960 0.019 0.000 0.292 176 G C 0.012 174.937 174.900 0.043 0.000 1.484 176 G CA 0.250 45.419 45.100 0.114 0.000 0.813 176 G HN 1.547 nan 8.290 nan 0.000 0.515 177 G N 0.093 108.806 108.800 -0.146 0.000 2.562 177 G HA2 -0.019 3.953 3.960 0.019 0.000 0.250 177 G HA3 -0.019 3.953 3.960 0.019 0.000 0.250 177 G C -0.135 174.587 174.900 -0.298 0.000 1.269 177 G CA 0.045 44.756 45.100 -0.648 0.000 0.919 177 G HN 1.024 nan 8.290 nan 0.000 0.574 178 E N 1.611 121.648 120.200 -0.272 0.000 2.383 178 E HA 0.402 4.764 4.350 0.019 0.000 0.257 178 E C 1.533 178.238 176.600 0.175 0.000 1.079 178 E CA 0.785 57.186 56.400 0.002 0.000 0.934 178 E CB 0.578 30.353 29.700 0.124 0.000 0.978 178 E HN 0.936 nan 8.360 nan 0.000 0.462 179 K N 3.587 124.094 120.400 0.179 0.000 2.167 179 K HA -0.050 4.282 4.320 0.019 0.000 0.203 179 K C 0.544 177.423 176.600 0.464 0.000 1.052 179 K CA 1.034 57.484 56.287 0.271 0.000 0.956 179 K CB -0.134 32.454 32.500 0.147 0.000 0.735 179 K HN 0.379 nan 8.250 nan 0.000 0.451 180 D N 0.961 121.564 120.400 0.338 0.000 2.198 180 D HA 0.265 4.916 4.640 0.019 0.000 0.245 180 D C -2.462 173.868 176.300 0.049 0.000 1.079 180 D CA -1.585 52.507 54.000 0.153 0.000 0.854 180 D CB 1.826 42.659 40.800 0.054 0.000 1.148 180 D HN 0.213 nan 8.370 nan 0.000 0.456 181 P HA 0.253 nan 4.420 nan 0.000 0.274 181 P C -2.653 174.420 177.300 -0.378 0.000 1.256 181 P CA -1.236 61.220 63.100 -1.074 0.000 0.795 181 P CB -0.276 30.463 31.700 -1.602 0.000 1.038 182 P HA 0.195 nan 4.420 nan 0.000 0.268 182 P C -2.026 175.188 177.300 -0.143 0.000 1.205 182 P CA -0.840 62.201 63.100 -0.099 0.000 0.771 182 P CB -0.935 30.726 31.700 -0.066 0.000 0.858 183 P HA 0.277 nan 4.420 nan 0.000 0.276 183 P C -2.612 174.646 177.300 -0.070 0.000 1.252 183 P CA -1.747 61.305 63.100 -0.080 0.000 0.802 183 P CB -0.500 31.173 31.700 -0.046 0.000 1.035 184 P HA 0.076 nan 4.420 nan 0.000 0.268 184 P C 1.064 178.346 177.300 -0.030 0.000 1.208 184 P CA 1.342 64.410 63.100 -0.053 0.000 0.777 184 P CB -0.161 31.511 31.700 -0.047 0.000 0.875 185 G N 0.562 109.350 108.800 -0.021 0.000 2.268 185 G HA2 -0.234 3.737 3.960 0.019 0.000 0.240 185 G HA3 -0.234 3.737 3.960 0.019 0.000 0.240 185 G C 0.377 175.279 174.900 0.004 0.000 1.010 185 G CA 0.207 45.304 45.100 -0.005 0.000 0.618 185 G HN 0.640 nan 8.290 nan 0.000 0.516 186 T N 2.097 116.652 114.554 0.001 0.000 2.928 186 T HA 0.530 4.891 4.350 0.019 0.000 0.305 186 T C 0.689 175.410 174.700 0.035 0.000 1.035 186 T CA 1.111 63.226 62.100 0.024 0.000 1.145 186 T CB 1.113 70.000 68.868 0.031 0.000 0.963 186 T HN 1.217 nan 8.240 nan 0.000 0.545 187 Q N 0.766 120.596 119.800 0.050 0.000 2.259 187 Q HA 0.680 5.032 4.340 0.019 0.000 0.246 187 Q C 0.356 176.411 176.000 0.092 0.000 0.920 187 Q CA -0.351 55.483 55.803 0.051 0.000 0.895 187 Q CB 1.457 30.214 28.738 0.031 0.000 1.220 187 Q HN 1.311 nan 8.270 nan 0.000 0.439 188 G N -1.435 107.422 108.800 0.096 0.000 2.316 188 G HA2 0.527 4.498 3.960 0.019 0.000 0.296 188 G HA3 0.527 4.498 3.960 0.019 0.000 0.296 188 G C -1.620 173.374 174.900 0.157 0.000 1.399 188 G CA 0.232 45.435 45.100 0.172 0.000 0.833 188 G HN 1.705 nan 8.290 nan 0.000 0.565 189 V N -0.370 119.670 119.914 0.211 0.000 2.760 189 V HA 0.774 4.906 4.120 0.019 0.000 0.309 189 V C -0.820 175.421 176.094 0.245 0.000 1.077 189 V CA -0.645 61.767 62.300 0.187 0.000 0.910 189 V CB 1.905 33.812 31.823 0.141 0.000 1.008 189 V HN 1.004 nan 8.190 nan 0.000 0.424 190 V N 6.911 126.930 119.914 0.174 0.000 2.435 190 V HA 0.507 4.639 4.120 0.019 0.000 0.290 190 V C -0.868 175.236 176.094 0.017 0.000 1.030 190 V CA -0.514 61.828 62.300 0.070 0.000 0.881 190 V CB 1.438 33.225 31.823 -0.061 0.000 0.983 190 V HN 0.864 nan 8.190 nan 0.000 0.445 191 Y N 4.132 124.298 120.300 -0.224 0.000 2.406 191 Y HA 0.624 5.184 4.550 0.017 0.000 0.340 191 Y C -1.125 174.573 175.900 -0.337 0.000 0.975 191 Y CA -1.070 56.913 58.100 -0.196 0.000 1.056 191 Y CB 1.752 40.239 38.460 0.046 0.000 1.210 191 Y HN 0.560 nan 8.280 nan 0.000 0.448 192 F N 5.406 125.099 119.950 -0.428 0.000 2.335 192 F HA 0.573 5.118 4.527 0.030 0.000 0.365 192 F C 0.206 175.667 175.800 -0.564 0.000 1.122 192 F CA -0.595 57.202 58.000 -0.338 0.000 1.151 192 F CB 1.056 39.962 39.000 -0.156 0.000 1.282 192 F HN 0.565 nan 8.300 nan 0.000 0.513 193 A N 3.311 125.983 122.820 -0.246 0.000 2.322 193 A HA 0.448 4.779 4.320 0.019 0.000 0.327 193 A C -0.332 177.357 177.584 0.176 0.000 1.394 193 A CA -0.853 51.132 52.037 -0.086 0.000 0.921 193 A CB -0.025 18.799 19.000 -0.292 0.000 1.153 193 A HN 0.512 nan 8.150 nan 0.000 0.523 194 D N 1.734 122.267 120.400 0.222 0.000 2.419 194 D HA 0.047 4.698 4.640 0.019 0.000 0.236 194 D C 0.760 177.218 176.300 0.263 0.000 1.165 194 D CA 0.394 54.508 54.000 0.190 0.000 0.882 194 D CB 0.903 41.777 40.800 0.123 0.000 1.201 194 D HN 0.685 nan 8.370 nan 0.000 0.443 195 D N -0.074 120.457 120.400 0.218 0.000 2.363 195 D HA -0.134 4.517 4.640 0.019 0.000 0.226 195 D C 0.510 176.918 176.300 0.181 0.000 1.020 195 D CA 0.293 54.433 54.000 0.234 0.000 0.892 195 D CB -0.009 40.912 40.800 0.202 0.000 0.900 195 D HN 0.375 nan 8.370 nan 0.000 0.531 196 D N -1.321 119.155 120.400 0.127 0.000 2.441 196 D HA -0.022 4.630 4.640 0.019 0.000 0.210 196 D C 0.253 176.546 176.300 -0.011 0.000 1.102 196 D CA -0.409 53.621 54.000 0.050 0.000 0.840 196 D CB -0.416 40.388 40.800 0.007 0.000 0.990 196 D HN -0.116 nan 8.370 nan 0.000 0.505 197 N N 0.511 119.196 118.700 -0.025 0.000 2.294 197 N HA 0.200 4.951 4.740 0.019 0.000 0.248 197 N C -0.261 175.101 175.510 -0.246 0.000 1.300 197 N CA 0.362 53.285 53.050 -0.211 0.000 0.925 197 N CB 0.501 38.750 38.487 -0.398 0.000 1.188 197 N HN -0.063 nan 8.380 nan 0.000 0.512 198 T N 1.044 115.428 114.554 -0.283 0.000 2.792 198 T HA 0.472 4.834 4.350 0.019 0.000 0.280 198 T C -0.998 173.632 174.700 -0.116 0.000 0.990 198 T CA -0.330 61.724 62.100 -0.077 0.000 0.960 198 T CB 0.162 69.064 68.868 0.056 0.000 0.939 198 T HN 0.204 nan 8.240 nan 0.000 0.439 199 Y N 1.298 121.767 120.300 0.282 0.000 2.376 199 Y HA 0.512 5.075 4.550 0.022 0.000 0.340 199 Y C 0.788 176.840 175.900 0.254 0.000 0.965 199 Y CA -1.195 57.053 58.100 0.248 0.000 1.078 199 Y CB 1.455 40.068 38.460 0.254 0.000 1.193 199 Y HN 0.652 nan 8.280 nan 0.000 0.452 200 S N 2.354 118.259 115.700 0.341 0.000 2.610 200 S HA 0.313 4.795 4.470 0.019 0.000 0.273 200 S C 1.109 175.841 174.600 0.221 0.000 1.274 200 S CA -0.891 57.470 58.200 0.270 0.000 1.023 200 S CB 1.282 64.634 63.200 0.253 0.000 0.962 200 S HN 0.889 nan 8.310 nan 0.000 0.523 201 R N 1.448 122.082 120.500 0.222 0.000 2.120 201 R HA -0.086 4.265 4.340 0.019 0.000 0.234 201 R C 1.460 177.875 176.300 0.193 0.000 1.123 201 R CA 1.599 57.864 56.100 0.274 0.000 0.975 201 R CB -0.621 29.761 30.300 0.136 0.000 0.866 201 R HN 0.777 nan 8.270 nan 0.000 0.446 202 E N 0.920 121.161 120.200 0.067 0.000 2.160 202 E HA -0.193 4.168 4.350 0.019 0.000 0.195 202 E C 1.905 178.419 176.600 -0.144 0.000 0.991 202 E CA 1.149 57.541 56.400 -0.013 0.000 0.810 202 E CB -0.141 29.542 29.700 -0.029 0.000 0.742 202 E HN 0.245 nan 8.360 nan 0.000 0.466 203 L N 0.337 121.381 121.223 -0.297 0.000 2.043 203 L HA -0.206 4.146 4.340 0.019 0.000 0.212 203 L C 1.837 178.252 176.870 -0.759 0.000 1.075 203 L CA 1.724 56.159 54.840 -0.674 0.000 0.752 203 L CB -0.454 41.081 42.059 -0.873 0.000 0.891 203 L HN 0.047 nan 8.230 nan 0.000 0.432 204 F N -0.370 119.406 119.950 -0.291 0.000 2.293 204 F HA -0.109 4.423 4.527 0.009 0.000 0.300 204 F C 2.380 178.079 175.800 -0.169 0.000 1.086 204 F CA 0.863 58.702 58.000 -0.267 0.000 1.375 204 F CB -0.442 38.438 39.000 -0.199 0.000 1.045 204 F HN 0.121 nan 8.300 nan 0.000 0.516 205 E N 0.219 120.455 120.200 0.059 0.000 2.285 205 E HA -0.099 4.262 4.350 0.019 0.000 0.194 205 E C 2.014 178.756 176.600 0.237 0.000 0.997 205 E CA 0.547 57.061 56.400 0.190 0.000 0.845 205 E CB -0.264 29.562 29.700 0.211 0.000 0.782 205 E HN 0.408 nan 8.360 nan 0.000 0.491 206 E N 0.570 120.759 120.200 -0.020 0.000 2.072 206 E HA -0.104 4.258 4.350 0.019 0.000 0.190 206 E C 2.161 178.779 176.600 0.030 0.000 0.982 206 E CA 0.979 57.351 56.400 -0.047 0.000 0.803 206 E CB -0.243 29.275 29.700 -0.303 0.000 0.755 206 E HN 0.437 nan 8.360 nan 0.000 0.453 207 M N -1.023 118.492 119.600 -0.143 0.000 2.514 207 M HA 0.186 4.678 4.480 0.019 0.000 0.258 207 M C 1.993 178.345 176.300 0.087 0.000 1.119 207 M CA 0.791 56.114 55.300 0.037 0.000 1.111 207 M CB 0.012 32.552 32.600 -0.099 0.000 1.390 207 M HN -0.187 nan 8.290 nan 0.000 0.475 208 R N 0.616 121.118 120.500 0.003 0.000 2.200 208 R HA -0.087 4.265 4.340 0.019 0.000 0.234 208 R C 0.550 176.626 176.300 -0.373 0.000 1.127 208 R CA 1.137 57.084 56.100 -0.255 0.000 0.989 208 R CB 0.071 30.021 30.300 -0.583 0.000 0.869 208 R HN 0.618 nan 8.270 nan 0.000 0.459 209 W N 1.369 122.707 121.300 0.064 0.000 2.937 209 W HA 0.192 4.905 4.660 0.089 0.000 0.435 209 W C -0.572 176.003 176.519 0.093 0.000 0.912 209 W CA -0.434 56.953 57.345 0.069 0.000 2.209 209 W CB 0.326 29.817 29.460 0.051 0.000 1.144 209 W HN -0.139 nan 8.180 nan 0.000 0.762 210 T N 1.662 116.348 114.554 0.219 0.000 2.814 210 T HA 0.134 4.495 4.350 0.019 0.000 0.297 210 T C 1.409 176.206 174.700 0.163 0.000 0.956 210 T CA -0.053 62.173 62.100 0.210 0.000 1.123 210 T CB 1.738 70.738 68.868 0.220 0.000 0.902 210 T HN -0.021 nan 8.240 nan 0.000 0.528 211 R N 2.394 122.987 120.500 0.155 0.000 2.105 211 R HA 0.208 4.560 4.340 0.019 0.000 0.214 211 R C 1.905 178.269 176.300 0.107 0.000 1.091 211 R CA 0.713 56.886 56.100 0.122 0.000 1.007 211 R CB -0.526 29.841 30.300 0.113 0.000 0.912 211 R HN 0.728 nan 8.270 nan 0.000 0.450 212 G N 0.128 108.997 108.800 0.115 0.000 2.449 212 G HA2 0.302 4.273 3.960 0.019 0.000 0.192 212 G HA3 0.302 4.273 3.960 0.019 0.000 0.192 212 G C -0.653 174.322 174.900 0.125 0.000 1.776 212 G CA -0.014 45.148 45.100 0.104 0.000 0.699 212 G HN 0.005 nan 8.290 nan 0.000 0.745 213 V N 1.827 121.817 119.914 0.127 0.000 2.577 213 V HA 0.592 4.724 4.120 0.019 0.000 0.303 213 V C -0.452 175.733 176.094 0.151 0.000 1.042 213 V CA -0.717 61.669 62.300 0.143 0.000 0.872 213 V CB 1.488 33.358 31.823 0.079 0.000 0.998 213 V HN 0.718 nan 8.190 nan 0.000 0.423 214 S N 3.927 119.735 115.700 0.181 0.000 2.593 214 S HA 0.947 5.429 4.470 0.019 0.000 0.297 214 S C -0.488 174.062 174.600 -0.082 0.000 1.112 214 S CA -0.716 57.581 58.200 0.162 0.000 1.043 214 S CB 2.115 65.523 63.200 0.347 0.000 1.054 214 S HN 1.220 nan 8.310 nan 0.000 0.516 215 V N -1.873 117.981 119.914 -0.101 0.000 3.078 215 V HA 1.005 5.137 4.120 0.019 0.000 0.311 215 V C -1.599 174.429 176.094 -0.110 0.000 1.138 215 V CA -1.111 60.965 62.300 -0.372 0.000 1.007 215 V CB 0.867 32.649 31.823 -0.069 0.000 1.045 215 V HN 1.289 nan 8.190 nan 0.000 0.432 216 W N 0.583 121.972 121.300 0.148 0.000 3.059 216 W HA 0.892 5.555 4.660 0.005 0.000 0.329 216 W C -3.208 173.362 176.519 0.086 0.000 1.246 216 W CA -1.815 55.571 57.345 0.069 0.000 1.190 216 W CB 0.357 29.816 29.460 -0.001 0.000 1.423 216 W HN 0.554 nan 8.180 nan 0.000 0.571 217 P HA 0.290 nan 4.420 nan 0.000 0.272 217 P C -0.918 176.506 177.300 0.207 0.000 1.230 217 P CA 0.083 63.315 63.100 0.221 0.000 0.788 217 P CB 1.799 33.541 31.700 0.071 0.000 0.949 218 V N 1.095 121.131 119.914 0.203 0.000 2.577 218 V HA 0.501 4.633 4.120 0.019 0.000 0.303 218 V C 0.779 176.945 176.094 0.119 0.000 1.042 218 V CA -0.606 61.765 62.300 0.119 0.000 0.872 218 V CB 1.710 33.636 31.823 0.172 0.000 0.998 218 V HN 0.800 nan 8.190 nan 0.000 0.423 219 G N 3.071 111.846 108.800 -0.041 0.000 2.507 219 G HA2 0.522 4.494 3.960 0.019 0.000 0.271 219 G HA3 0.522 4.494 3.960 0.019 0.000 0.271 219 G C 0.190 175.230 174.900 0.234 0.000 1.189 219 G CA -0.720 44.450 45.100 0.116 0.000 0.859 219 G HN 1.097 nan 8.290 nan 0.000 0.542 220 L N -1.476 119.902 121.223 0.257 0.000 3.762 220 L HA -0.167 4.184 4.340 0.019 0.000 0.460 220 L C 0.040 176.999 176.870 0.149 0.000 1.255 220 L CA -0.160 54.805 54.840 0.208 0.000 0.783 220 L CB -1.990 40.221 42.059 0.253 0.000 1.600 220 L HN 0.393 nan 8.230 nan 0.000 0.862 221 V N -0.921 119.034 119.914 0.068 0.000 3.078 221 V HA 0.842 4.973 4.120 0.019 0.000 0.311 221 V C 1.233 177.270 176.094 -0.096 0.000 1.138 221 V CA 0.521 62.776 62.300 -0.076 0.000 1.007 221 V CB 1.979 33.738 31.823 -0.106 0.000 1.045 221 V HN 0.638 nan 8.190 nan 0.000 0.432 222 G N 3.083 111.775 108.800 -0.179 0.000 2.203 222 G HA2 -0.013 3.958 3.960 0.019 0.000 0.263 222 G HA3 -0.013 3.958 3.960 0.019 0.000 0.263 222 G C 1.462 176.300 174.900 -0.102 0.000 1.012 222 G CA 1.119 46.137 45.100 -0.138 0.000 0.749 222 G HN 2.618 nan 8.290 nan 0.000 0.512 223 G N -2.076 106.662 108.800 -0.103 0.000 2.162 223 G HA2 -0.206 3.766 3.960 0.019 0.000 0.260 223 G HA3 -0.206 3.766 3.960 0.019 0.000 0.260 223 G C 0.340 175.220 174.900 -0.033 0.000 0.976 223 G CA 0.869 45.933 45.100 -0.060 0.000 0.655 223 G HN 1.359 nan 8.290 nan 0.000 0.533 224 L N -1.526 119.672 121.223 -0.042 0.000 2.313 224 L HA 0.582 4.933 4.340 0.019 0.000 0.268 224 L C 1.895 178.774 176.870 0.016 0.000 1.010 224 L CA -1.218 53.590 54.840 -0.052 0.000 0.814 224 L CB 0.994 42.951 42.059 -0.169 0.000 1.304 224 L HN 0.001 nan 8.230 nan 0.000 0.441 225 R N 0.577 121.098 120.500 0.034 0.000 2.081 225 R HA -0.065 4.286 4.340 0.019 0.000 0.235 225 R C -0.535 175.925 176.300 0.267 0.000 1.131 225 R CA 1.552 57.742 56.100 0.151 0.000 0.960 225 R CB 0.127 30.537 30.300 0.184 0.000 0.856 225 R HN 0.521 nan 8.270 nan 0.000 0.436 226 F N -2.134 117.900 119.950 0.139 0.000 2.665 226 F HA 0.458 4.996 4.527 0.019 0.000 0.308 226 F C -1.574 174.307 175.800 0.135 0.000 1.112 226 F CA -1.396 56.676 58.000 0.120 0.000 0.972 226 F CB 1.288 40.353 39.000 0.109 0.000 1.295 226 F HN -0.287 nan 8.300 nan 0.000 0.440 227 E N 1.491 121.848 120.200 0.262 0.000 2.199 227 E HA 0.757 5.119 4.350 0.019 0.000 0.269 227 E C -0.717 176.107 176.600 0.373 0.000 0.899 227 E CA -1.033 55.444 56.400 0.127 0.000 0.772 227 E CB 2.079 31.808 29.700 0.048 0.000 1.155 227 E HN 1.215 nan 8.360 nan 0.000 0.408 228 G N 3.190 112.224 108.800 0.390 0.000 2.466 228 G HA2 0.320 4.292 3.960 0.019 0.000 0.291 228 G HA3 0.320 4.292 3.960 0.019 0.000 0.291 228 G C -3.113 171.990 174.900 0.339 0.000 1.460 228 G CA -1.026 44.310 45.100 0.394 0.000 0.791 228 G HN 0.330 nan 8.290 nan 0.000 0.505 229 P HA 0.206 nan 4.420 nan 0.000 0.271 229 P C -0.683 176.596 177.300 -0.035 0.000 1.216 229 P CA -0.099 62.965 63.100 -0.059 0.000 0.776 229 P CB 0.634 32.267 31.700 -0.112 0.000 0.881 230 Q N 1.556 121.269 119.800 -0.145 0.000 2.296 230 Q HA 0.337 4.689 4.340 0.019 0.000 0.257 230 Q C -0.545 175.393 176.000 -0.104 0.000 0.942 230 Q CA -0.447 55.317 55.803 -0.064 0.000 0.939 230 Q CB 1.217 29.920 28.738 -0.059 0.000 1.198 230 Q HN 0.209 nan 8.270 nan 0.000 0.429 231 V N 2.683 122.567 119.914 -0.050 0.000 2.513 231 V HA 0.425 4.556 4.120 0.019 0.000 0.299 231 V C -0.280 175.794 176.094 -0.035 0.000 1.035 231 V CA -0.681 61.589 62.300 -0.050 0.000 0.889 231 V CB 1.906 33.714 31.823 -0.026 0.000 0.988 231 V HN 0.703 nan 8.190 nan 0.000 0.440 232 Q N 2.213 121.991 119.800 -0.037 0.000 2.263 232 Q HA 0.359 4.711 4.340 0.019 0.000 0.266 232 Q C -0.777 175.210 176.000 -0.023 0.000 1.002 232 Q CA -0.465 55.322 55.803 -0.027 0.000 0.790 232 Q CB 1.447 30.167 28.738 -0.030 0.000 1.272 232 Q HN 0.891 nan 8.270 nan 0.000 0.435 233 D N 2.747 123.137 120.400 -0.016 0.000 2.723 233 D HA -0.196 4.456 4.640 0.019 0.000 0.236 233 D C 0.640 176.933 176.300 -0.011 0.000 1.138 233 D CA 2.025 56.017 54.000 -0.012 0.000 0.676 233 D CB -0.950 39.843 40.800 -0.012 0.000 1.069 233 D HN 1.071 nan 8.370 nan 0.000 0.430 234 G N -0.409 108.385 108.800 -0.010 0.000 2.166 234 G HA2 -0.371 3.601 3.960 0.019 0.000 0.260 234 G HA3 -0.371 3.601 3.960 0.019 0.000 0.260 234 G C 0.361 175.257 174.900 -0.006 0.000 0.986 234 G CA 0.769 45.866 45.100 -0.004 0.000 0.683 234 G HN 0.613 nan 8.290 nan 0.000 0.527 235 R N -0.980 119.508 120.500 -0.019 0.000 2.807 235 R HA 0.562 4.914 4.340 0.019 0.000 0.276 235 R C -0.313 175.951 176.300 -0.061 0.000 0.979 235 R CA -0.986 55.097 56.100 -0.029 0.000 0.928 235 R CB 2.207 32.491 30.300 -0.026 0.000 1.191 235 R HN 0.056 nan 8.270 nan 0.000 0.471 236 V N 2.878 122.740 119.914 -0.088 0.000 2.470 236 V HA 0.032 4.163 4.120 0.019 0.000 0.276 236 V C 1.053 177.035 176.094 -0.187 0.000 1.040 236 V CA 0.103 62.294 62.300 -0.181 0.000 1.008 236 V CB 1.136 32.815 31.823 -0.241 0.000 0.990 236 V HN 0.744 nan 8.190 nan 0.000 0.477 237 V N 1.721 121.517 119.914 -0.196 0.000 3.346 237 V HA 0.850 4.981 4.120 0.019 0.000 0.309 237 V C 0.540 176.542 176.094 -0.153 0.000 1.457 237 V CA 0.546 62.762 62.300 -0.140 0.000 1.069 237 V CB -0.070 31.704 31.823 -0.081 0.000 0.944 237 V HN 1.047 nan 8.190 nan 0.000 0.449 238 G N -0.136 108.487 108.800 -0.295 0.000 2.321 238 G HA2 0.543 4.515 3.960 0.019 0.000 0.296 238 G HA3 0.543 4.515 3.960 0.019 0.000 0.296 238 G C -2.036 172.594 174.900 -0.449 0.000 1.287 238 G CA -0.601 44.378 45.100 -0.202 0.000 0.846 238 G HN 0.111 nan 8.290 nan 0.000 0.508 239 F N -0.067 119.894 119.950 0.017 0.000 2.591 239 F HA 0.465 5.002 4.527 0.017 0.000 0.309 239 F C -0.039 175.814 175.800 0.087 0.000 1.098 239 F CA -0.807 57.220 58.000 0.046 0.000 0.937 239 F CB 2.479 41.481 39.000 0.004 0.000 1.250 239 F HN 0.597 nan 8.300 nan 0.000 0.447 240 H N 2.059 121.245 119.070 0.194 0.000 2.741 240 H HA 0.474 5.041 4.556 0.018 0.000 0.282 240 H C -0.978 174.398 175.328 0.080 0.000 1.122 240 H CA 0.356 56.456 56.048 0.086 0.000 1.293 240 H CB 0.899 30.682 29.762 0.035 0.000 1.415 240 H HN 0.751 nan 8.280 nan 0.000 0.472 241 T N 2.301 116.757 114.554 -0.162 0.000 2.731 241 T HA 0.597 4.958 4.350 0.019 0.000 0.300 241 T C -0.452 174.166 174.700 -0.136 0.000 1.283 241 T CA 0.364 62.356 62.100 -0.180 0.000 1.005 241 T CB 1.498 70.336 68.868 -0.050 0.000 1.420 241 T HN 0.634 nan 8.240 nan 0.000 0.503 242 A N 0.050 122.832 122.820 -0.063 0.000 1.690 242 A HA 0.409 4.741 4.320 0.019 0.000 0.213 242 A C -0.334 177.283 177.584 0.055 0.000 1.785 242 A CA -0.306 51.725 52.037 -0.010 0.000 1.230 242 A CB -0.704 18.290 19.000 -0.010 0.000 1.175 242 A HN 0.705 nan 8.150 nan 0.000 0.468 243 W N 2.985 124.234 121.300 -0.086 0.000 2.190 243 W HA 0.438 5.108 4.660 0.017 0.000 0.330 243 W C -0.054 176.421 176.519 -0.073 0.000 1.299 243 W CA 0.788 58.094 57.345 -0.064 0.000 1.215 243 W CB 0.373 29.797 29.460 -0.059 0.000 1.147 243 W HN 0.430 nan 8.180 nan 0.000 0.563 244 E N 4.552 124.192 120.200 -0.933 0.000 2.160 244 E HA -0.227 4.134 4.350 0.019 0.000 0.180 244 E C -1.543 174.792 176.600 -0.442 0.000 1.452 244 E CA 0.845 56.729 56.400 -0.860 0.000 0.683 244 E CB -0.912 27.955 29.700 -1.387 0.000 1.072 244 E HN 0.461 nan 8.360 nan 0.000 0.332 245 P HA -0.128 nan 4.420 nan 0.000 0.231 245 P C 1.199 178.383 177.300 -0.193 0.000 1.158 245 P CA 1.157 64.141 63.100 -0.193 0.000 0.763 245 P CB 0.094 31.721 31.700 -0.122 0.000 0.805 246 S N -0.973 114.606 115.700 -0.202 0.000 2.522 246 S HA -0.003 4.478 4.470 0.019 0.000 0.227 246 S C 1.109 175.606 174.600 -0.171 0.000 0.986 246 S CA -0.262 57.855 58.200 -0.139 0.000 0.929 246 S CB -0.767 62.391 63.200 -0.070 0.000 0.769 246 S HN 0.101 nan 8.310 nan 0.000 0.529 247 R N 2.829 123.140 120.500 -0.314 0.000 2.446 247 R HA 0.129 4.480 4.340 0.019 0.000 0.314 247 R C -1.386 174.733 176.300 -0.302 0.000 1.003 247 R CA -0.986 54.881 56.100 -0.388 0.000 1.018 247 R CB 0.046 30.050 30.300 -0.493 0.000 0.945 247 R HN 0.323 nan 8.270 nan 0.000 0.419 248 P HA -0.184 nan 4.420 nan 0.000 0.217 248 P C -0.162 176.782 177.300 -0.593 0.000 1.148 248 P CA 1.482 64.401 63.100 -0.302 0.000 0.828 248 P CB 0.218 31.835 31.700 -0.137 0.000 0.783 249 F N 1.369 121.095 119.950 -0.373 0.000 2.453 249 F HA 0.331 4.869 4.527 0.020 0.000 0.358 249 F C -2.011 173.505 175.800 -0.472 0.000 1.129 249 F CA -2.620 55.102 58.000 -0.463 0.000 1.200 249 F CB 1.251 40.083 39.000 -0.280 0.000 1.431 249 F HN -0.138 nan 8.300 nan 0.000 0.503 250 P HA 0.065 nan 4.420 nan 0.000 0.226 250 P C -0.535 176.678 177.300 -0.144 0.000 1.783 250 P CA 0.339 63.239 63.100 -0.332 0.000 0.980 250 P CB 0.221 31.687 31.700 -0.391 0.000 1.967 251 V N -1.492 118.414 119.914 -0.013 0.000 2.876 251 V HA 0.583 4.715 4.120 0.019 0.000 0.312 251 V C -0.547 175.653 176.094 0.176 0.000 1.085 251 V CA -1.314 61.059 62.300 0.122 0.000 0.945 251 V CB 2.198 34.144 31.823 0.205 0.000 1.017 251 V HN -0.021 nan 8.190 nan 0.000 0.428 252 D N 2.529 123.037 120.400 0.180 0.000 2.344 252 D HA 0.262 4.914 4.640 0.019 0.000 0.244 252 D C 1.029 177.496 176.300 0.279 0.000 1.134 252 D CA -0.226 53.884 54.000 0.182 0.000 0.930 252 D CB 1.592 42.458 40.800 0.111 0.000 1.175 252 D HN 0.739 nan 8.370 nan 0.000 0.437 253 M N 3.055 122.799 119.600 0.240 0.000 2.143 253 M HA -0.168 4.324 4.480 0.019 0.000 0.258 253 M C 1.496 177.774 176.300 -0.036 0.000 1.071 253 M CA 2.173 57.574 55.300 0.167 0.000 1.088 253 M CB -0.544 32.109 32.600 0.088 0.000 1.360 253 M HN 0.496 nan 8.290 nan 0.000 0.404 254 A N -1.294 121.608 122.820 0.137 0.000 2.238 254 A HA 0.350 4.682 4.320 0.019 0.000 0.208 254 A C 1.893 179.759 177.584 0.470 0.000 1.177 254 A CA 0.767 52.973 52.037 0.282 0.000 0.804 254 A CB -1.177 18.028 19.000 0.343 0.000 0.823 254 A HN 0.600 nan 8.150 nan 0.000 0.482 255 G N -0.507 108.427 108.800 0.223 0.000 3.314 255 G HA2 0.425 4.396 3.960 0.019 0.000 0.238 255 G HA3 0.425 4.396 3.960 0.019 0.000 0.238 255 G C 0.046 174.637 174.900 -0.515 0.000 1.184 255 G CA 0.360 45.444 45.100 -0.027 0.000 0.806 255 G HN 0.664 nan 8.290 nan 0.000 0.536 256 F N -2.545 117.229 119.950 -0.294 0.000 2.773 256 F HA 0.826 5.360 4.527 0.012 0.000 0.314 256 F C -0.839 175.068 175.800 0.179 0.000 1.160 256 F CA -1.869 55.848 58.000 -0.471 0.000 0.920 256 F CB 1.058 39.958 39.000 -0.168 0.000 1.323 256 F HN 0.145 nan 8.300 nan 0.000 0.457 257 A N 0.974 124.034 122.820 0.401 0.000 2.556 257 A HA 0.863 5.195 4.320 0.019 0.000 0.294 257 A C -2.084 175.781 177.584 0.469 0.000 1.091 257 A CA -0.885 51.459 52.037 0.511 0.000 0.704 257 A CB 1.822 21.150 19.000 0.548 0.000 1.300 257 A HN 1.132 nan 8.150 nan 0.000 0.406 258 V N 0.757 120.896 119.914 0.375 0.000 2.656 258 V HA 0.681 4.813 4.120 0.019 0.000 0.307 258 V C 0.644 176.854 176.094 0.193 0.000 1.051 258 V CA -0.429 62.040 62.300 0.282 0.000 0.893 258 V CB 1.588 33.593 31.823 0.303 0.000 0.999 258 V HN 1.491 nan 8.190 nan 0.000 0.426 259 A N 3.150 126.063 122.820 0.154 0.000 2.520 259 A HA 0.347 4.679 4.320 0.019 0.000 0.245 259 A C 1.023 178.659 177.584 0.088 0.000 1.072 259 A CA -0.074 52.034 52.037 0.117 0.000 0.761 259 A CB 0.090 19.150 19.000 0.100 0.000 1.004 259 A HN 0.972 nan 8.150 nan 0.000 0.499 260 L N 4.548 125.813 121.223 0.070 0.000 2.012 260 L HA -0.059 4.293 4.340 0.019 0.000 0.210 260 L C -0.778 176.094 176.870 0.003 0.000 1.073 260 L CA 2.507 57.355 54.840 0.014 0.000 0.748 260 L CB -1.296 40.747 42.059 -0.028 0.000 0.891 260 L HN 0.520 nan 8.230 nan 0.000 0.431 261 P HA -0.169 nan 4.420 nan 0.000 0.216 261 P C 1.911 179.220 177.300 0.016 0.000 1.150 261 P CA 1.075 64.181 63.100 0.010 0.000 0.837 261 P CB -0.083 31.630 31.700 0.022 0.000 0.786 262 L N -1.129 120.114 121.223 0.033 0.000 2.093 262 L HA -0.097 4.254 4.340 0.019 0.000 0.208 262 L C 2.115 179.000 176.870 0.026 0.000 1.085 262 L CA 1.657 56.518 54.840 0.035 0.000 0.755 262 L CB -1.282 40.809 42.059 0.054 0.000 0.904 262 L HN -0.101 nan 8.230 nan 0.000 0.435 263 L N -1.357 119.883 121.223 0.029 0.000 2.046 263 L HA -0.225 4.126 4.340 0.019 0.000 0.208 263 L C 2.404 179.271 176.870 -0.005 0.000 1.077 263 L CA 1.220 56.073 54.840 0.022 0.000 0.747 263 L CB -0.445 41.639 42.059 0.041 0.000 0.896 263 L HN 0.292 nan 8.230 nan 0.000 0.432 264 L N -0.608 120.605 121.223 -0.017 0.000 2.217 264 L HA -0.173 4.178 4.340 0.019 0.000 0.211 264 L C 1.858 178.714 176.870 -0.024 0.000 1.107 264 L CA 0.906 55.726 54.840 -0.032 0.000 0.783 264 L CB -0.480 41.551 42.059 -0.047 0.000 0.919 264 L HN 0.265 nan 8.230 nan 0.000 0.442 265 D N 0.072 120.466 120.400 -0.011 0.000 2.349 265 D HA -0.077 4.574 4.640 0.019 0.000 0.224 265 D C 0.471 176.768 176.300 -0.005 0.000 1.029 265 D CA 0.625 54.622 54.000 -0.006 0.000 0.879 265 D CB 0.363 41.166 40.800 0.004 0.000 0.906 265 D HN -0.066 nan 8.370 nan 0.000 0.528 266 K N 0.762 121.155 120.400 -0.012 0.000 2.920 266 K HA 0.177 4.508 4.320 0.019 0.000 0.175 266 K C -2.128 174.443 176.600 -0.049 0.000 1.099 266 K CA -1.354 54.922 56.287 -0.018 0.000 0.939 266 K CB 1.665 34.163 32.500 -0.002 0.000 1.148 266 K HN 0.065 nan 8.250 nan 0.000 0.613 267 P HA -0.159 nan 4.420 nan 0.000 0.221 267 P C 0.357 177.597 177.300 -0.099 0.000 1.145 267 P CA 1.064 64.127 63.100 -0.061 0.000 0.795 267 P CB 0.400 32.072 31.700 -0.046 0.000 0.775 268 N N -0.024 118.592 118.700 -0.138 0.000 2.467 268 N HA 0.062 4.814 4.740 0.019 0.000 0.184 268 N C 0.728 175.961 175.510 -0.462 0.000 1.106 268 N CA 0.182 53.088 53.050 -0.239 0.000 0.892 268 N CB -0.141 38.221 38.487 -0.209 0.000 0.969 268 N HN 0.130 nan 8.380 nan 0.000 0.454 269 A N 1.574 124.183 122.820 -0.351 0.000 2.395 269 A HA 0.328 4.659 4.320 0.019 0.000 0.286 269 A C 0.370 177.783 177.584 -0.285 0.000 1.193 269 A CA -0.087 51.730 52.037 -0.366 0.000 0.852 269 A CB -0.100 18.809 19.000 -0.151 0.000 1.118 269 A HN 0.372 nan 8.150 nan 0.000 0.524 270 Q N 1.366 120.964 119.800 -0.337 0.000 2.738 270 Q HA 0.617 4.968 4.340 0.019 0.000 0.301 270 Q C -1.540 174.275 176.000 -0.309 0.000 0.901 270 Q CA -0.896 54.737 55.803 -0.284 0.000 0.756 270 Q CB 0.647 29.320 28.738 -0.109 0.000 1.463 270 Q HN 0.370 nan 8.270 nan 0.000 0.432 271 F N 1.325 121.242 119.950 -0.056 0.000 2.427 271 F HA 0.249 4.787 4.527 0.017 0.000 0.352 271 F C 0.447 176.242 175.800 -0.009 0.000 1.100 271 F CA -0.115 57.858 58.000 -0.045 0.000 1.191 271 F CB 0.863 39.809 39.000 -0.090 0.000 1.128 271 F HN 0.475 nan 8.300 nan 0.000 0.533 272 D N 1.843 122.352 120.400 0.183 0.000 2.380 272 D HA 0.056 4.707 4.640 0.019 0.000 0.230 272 D C 1.013 177.383 176.300 0.118 0.000 1.154 272 D CA -0.016 54.058 54.000 0.123 0.000 0.859 272 D CB 1.165 42.027 40.800 0.104 0.000 1.045 272 D HN 0.559 nan 8.370 nan 0.000 0.495 273 S N 1.464 117.222 115.700 0.096 0.000 2.474 273 S HA -0.166 4.315 4.470 0.019 0.000 0.235 273 S C 1.581 176.227 174.600 0.077 0.000 0.997 273 S CA 1.232 59.480 58.200 0.080 0.000 0.949 273 S CB -0.400 62.839 63.200 0.064 0.000 0.766 273 S HN 0.527 nan 8.310 nan 0.000 0.517 274 T N -1.017 113.579 114.554 0.071 0.000 3.086 274 T HA 0.584 4.945 4.350 0.019 0.000 0.250 274 T C 0.619 175.340 174.700 0.035 0.000 1.074 274 T CA 0.087 62.222 62.100 0.058 0.000 0.988 274 T CB -0.229 68.667 68.868 0.047 0.000 0.988 274 T HN 0.525 nan 8.240 nan 0.000 0.530 275 A N 2.866 125.718 122.820 0.053 0.000 2.445 275 A HA 0.546 4.878 4.320 0.019 0.000 0.242 275 A C -2.091 175.507 177.584 0.022 0.000 1.075 275 A CA -1.238 50.824 52.037 0.042 0.000 0.777 275 A CB -0.300 18.762 19.000 0.103 0.000 1.013 275 A HN 0.304 nan 8.150 nan 0.000 0.493 276 P HA 0.272 nan 4.420 nan 0.000 0.269 276 P C 1.600 178.957 177.300 0.095 0.000 1.217 276 P CA 0.670 63.718 63.100 -0.087 0.000 0.783 276 P CB 0.297 31.777 31.700 -0.367 0.000 0.898 277 R N 2.183 122.768 120.500 0.142 0.000 2.290 277 R HA -0.229 4.122 4.340 0.019 0.000 0.232 277 R C 1.938 178.464 176.300 0.376 0.000 1.110 277 R CA 2.703 58.962 56.100 0.266 0.000 0.871 277 R CB -2.606 27.913 30.300 0.365 0.000 0.964 277 R HN 0.747 nan 8.270 nan 0.000 0.410 278 G N -1.617 107.546 108.800 0.605 0.000 3.820 278 G HA2 0.327 4.299 3.960 0.019 0.000 0.293 278 G HA3 0.327 4.299 3.960 0.019 0.000 0.293 278 G C 0.373 175.445 174.900 0.287 0.000 1.152 278 G CA 0.229 45.666 45.100 0.561 0.000 0.921 278 G HN 0.824 nan 8.290 nan 0.000 0.544 279 H N 0.021 119.163 119.070 0.119 0.000 2.505 279 H HA 0.136 4.704 4.556 0.019 0.000 0.286 279 H C 1.687 177.069 175.328 0.089 0.000 1.072 279 H CA -0.517 55.570 56.048 0.066 0.000 1.141 279 H CB 1.095 30.866 29.762 0.015 0.000 1.550 279 H HN 0.276 nan 8.280 nan 0.000 0.547 280 L N 1.508 122.862 121.223 0.219 0.000 2.017 280 L HA -0.130 4.221 4.340 0.019 0.000 0.208 280 L C 1.855 178.882 176.870 0.261 0.000 1.073 280 L CA 1.823 56.795 54.840 0.220 0.000 0.745 280 L CB -0.148 42.008 42.059 0.162 0.000 0.894 280 L HN 0.060 nan 8.230 nan 0.000 0.432 281 E N -0.545 119.784 120.200 0.215 0.000 2.058 281 E HA -0.174 4.188 4.350 0.019 0.000 0.194 281 E C 2.240 178.791 176.600 -0.081 0.000 0.997 281 E CA 1.667 58.172 56.400 0.176 0.000 0.801 281 E CB -0.431 29.378 29.700 0.182 0.000 0.746 281 E HN 0.428 nan 8.360 nan 0.000 0.450 282 S N 0.123 115.795 115.700 -0.046 0.000 2.447 282 S HA -0.139 4.342 4.470 0.019 0.000 0.233 282 S C 1.979 176.523 174.600 -0.093 0.000 1.006 282 S CA 1.008 59.159 58.200 -0.081 0.000 0.957 282 S CB -0.330 62.920 63.200 0.084 0.000 0.773 282 S HN 0.432 nan 8.310 nan 0.000 0.507 283 S N 1.401 117.098 115.700 -0.005 0.000 2.423 283 S HA -0.001 4.480 4.470 0.019 0.000 0.231 283 S C 1.732 176.320 174.600 -0.019 0.000 1.014 283 S CA 0.754 58.965 58.200 0.018 0.000 0.965 283 S CB -0.313 62.947 63.200 0.100 0.000 0.785 283 S HN 0.423 nan 8.310 nan 0.000 0.495 284 L N 0.845 121.958 121.223 -0.185 0.000 2.121 284 L HA 0.389 4.741 4.340 0.019 0.000 0.200 284 L C 2.243 178.942 176.870 -0.286 0.000 1.077 284 L CA 1.067 55.705 54.840 -0.336 0.000 0.766 284 L CB -0.548 40.981 42.059 -0.883 0.000 0.931 284 L HN 0.264 nan 8.230 nan 0.000 0.452 285 L N -0.310 120.590 121.223 -0.538 0.000 2.129 285 L HA -0.218 4.134 4.340 0.019 0.000 0.212 285 L C 2.506 179.047 176.870 -0.549 0.000 1.087 285 L CA 1.343 55.712 54.840 -0.786 0.000 0.757 285 L CB -0.820 40.239 42.059 -1.667 0.000 0.896 285 L HN 0.292 nan 8.230 nan 0.000 0.434 286 S N -1.425 114.056 115.700 -0.365 0.000 2.400 286 S HA -0.177 4.305 4.470 0.019 0.000 0.232 286 S C 1.703 176.187 174.600 -0.194 0.000 1.025 286 S CA 0.942 59.058 58.200 -0.139 0.000 0.993 286 S CB -0.411 62.677 63.200 -0.187 0.000 0.808 286 S HN 0.501 nan 8.310 nan 0.000 0.478 287 H N 0.098 119.113 119.070 -0.092 0.000 2.548 287 H HA 0.207 4.773 4.556 0.018 0.000 0.268 287 H C 1.614 176.908 175.328 -0.058 0.000 0.975 287 H CA 0.656 56.665 56.048 -0.066 0.000 1.195 287 H CB 0.089 29.798 29.762 -0.087 0.000 1.397 287 H HN 0.375 nan 8.280 nan 0.000 0.572 288 L N -0.099 121.131 121.223 0.010 0.000 2.362 288 L HA 0.130 4.482 4.340 0.019 0.000 0.204 288 L C 0.730 177.620 176.870 0.032 0.000 1.060 288 L CA 0.117 54.959 54.840 0.004 0.000 0.827 288 L CB 0.587 42.617 42.059 -0.048 0.000 1.027 288 L HN 0.016 nan 8.230 nan 0.000 0.474 289 V N -5.607 114.345 119.914 0.062 0.000 3.258 289 V HA 0.497 4.628 4.120 0.019 0.000 0.298 289 V C -1.980 174.259 176.094 0.241 0.000 1.489 289 V CA -1.164 61.214 62.300 0.130 0.000 1.062 289 V CB 2.142 34.048 31.823 0.137 0.000 1.116 289 V HN -0.154 nan 8.190 nan 0.000 0.464 290 D N 2.130 122.627 120.400 0.162 0.000 2.163 290 D HA 0.480 5.131 4.640 0.019 0.000 0.248 290 D C -1.774 174.563 176.300 0.060 0.000 1.035 290 D CA -1.561 52.493 54.000 0.091 0.000 0.872 290 D CB 2.252 43.067 40.800 0.025 0.000 1.183 290 D HN 0.506 nan 8.370 nan 0.000 0.445 291 P HA -0.229 nan 4.420 nan 0.000 0.218 291 P C 1.012 178.304 177.300 -0.013 0.000 1.146 291 P CA 1.455 64.458 63.100 -0.162 0.000 0.820 291 P CB 0.239 31.726 31.700 -0.355 0.000 0.778 292 K N -0.603 119.781 120.400 -0.027 0.000 2.283 292 K HA -0.077 4.254 4.320 0.019 0.000 0.202 292 K C 1.060 177.663 176.600 0.005 0.000 1.048 292 K CA 1.250 57.523 56.287 -0.024 0.000 0.948 292 K CB -0.534 31.952 32.500 -0.023 0.000 0.742 292 K HN -0.032 nan 8.250 nan 0.000 0.458 293 D N 1.035 121.458 120.400 0.038 0.000 2.339 293 D HA 0.109 4.760 4.640 0.019 0.000 0.217 293 D C 0.110 176.456 176.300 0.077 0.000 1.050 293 D CA 0.085 54.118 54.000 0.055 0.000 0.856 293 D CB 0.068 40.907 40.800 0.065 0.000 0.922 293 D HN 0.187 nan 8.370 nan 0.000 0.518 294 L N 1.270 122.545 121.223 0.087 0.000 2.453 294 L HA 0.050 4.402 4.340 0.019 0.000 0.272 294 L C 0.700 177.616 176.870 0.077 0.000 1.182 294 L CA 0.293 55.196 54.840 0.105 0.000 0.858 294 L CB 0.508 42.643 42.059 0.127 0.000 1.120 294 L HN -0.235 nan 8.230 nan 0.000 0.474 295 E N 5.322 125.582 120.200 0.100 0.000 2.001 295 E HA 0.181 4.542 4.350 0.019 0.000 0.279 295 E C -2.207 174.465 176.600 0.120 0.000 1.045 295 E CA -1.796 54.668 56.400 0.107 0.000 0.833 295 E CB 0.557 30.340 29.700 0.138 0.000 1.077 295 E HN 0.300 nan 8.360 nan 0.000 0.397 296 P HA 0.077 nan 4.420 nan 0.000 0.276 296 P C -0.542 176.845 177.300 0.145 0.000 1.243 296 P CA -0.146 63.015 63.100 0.101 0.000 0.768 296 P CB 1.058 32.786 31.700 0.047 0.000 0.856 297 R N 2.406 123.044 120.500 0.230 0.000 3.084 297 R HA 0.677 5.029 4.340 0.019 0.000 0.234 297 R C 0.047 176.451 176.300 0.173 0.000 1.433 297 R CA -0.914 55.323 56.100 0.228 0.000 1.053 297 R CB -0.273 30.247 30.300 0.367 0.000 1.449 297 R HN 0.511 nan 8.270 nan 0.000 0.505 298 A N 0.065 122.934 122.820 0.081 0.000 2.734 298 A HA -0.006 4.325 4.320 0.019 0.000 0.296 298 A C 0.614 178.199 177.584 0.001 0.000 1.474 298 A CA 1.346 53.388 52.037 0.009 0.000 0.735 298 A CB -2.057 16.962 19.000 0.032 0.000 1.062 298 A HN 1.885 nan 8.150 nan 0.000 0.463 299 A N -0.050 122.767 122.820 -0.005 0.000 2.610 299 A HA -0.048 4.284 4.320 0.019 0.000 0.299 299 A C 0.935 178.518 177.584 -0.002 0.000 1.487 299 A CA 1.349 53.378 52.037 -0.013 0.000 0.743 299 A CB -2.043 16.940 19.000 -0.028 0.000 1.070 299 A HN 2.332 nan 8.150 nan 0.000 0.439 300 N N -2.576 116.135 118.700 0.017 0.000 2.738 300 N HA -0.228 4.523 4.740 0.019 0.000 0.249 300 N C 0.515 176.039 175.510 0.022 0.000 1.047 300 N CA 1.382 54.445 53.050 0.021 0.000 0.707 300 N CB -2.139 36.351 38.487 0.005 0.000 0.937 300 N HN 1.755 nan 8.380 nan 0.000 0.545 301 C N -2.003 117.324 119.300 0.045 0.000 4.350 301 C HA -0.172 4.300 4.460 0.019 0.000 0.302 301 C C 1.739 176.719 174.990 -0.017 0.000 1.390 301 C CA 1.238 60.284 59.018 0.046 0.000 2.016 301 C CB -2.860 24.921 27.740 0.070 0.000 1.271 301 C HN 0.773 nan 8.230 nan 0.000 0.760 302 T N -3.961 110.563 114.554 -0.050 0.000 3.044 302 T HA 0.260 4.622 4.350 0.019 0.000 0.260 302 T C 0.336 174.945 174.700 -0.151 0.000 1.019 302 T CA 0.022 62.064 62.100 -0.096 0.000 0.921 302 T CB 0.435 69.271 68.868 -0.054 0.000 1.053 302 T HN 0.678 nan 8.240 nan 0.000 0.533 303 R N 0.739 121.157 120.500 -0.137 0.000 2.599 303 R HA 0.677 5.029 4.340 0.019 0.000 0.295 303 R C -1.507 174.664 176.300 -0.215 0.000 0.963 303 R CA -0.761 55.245 56.100 -0.157 0.000 0.883 303 R CB 2.584 32.822 30.300 -0.103 0.000 1.171 303 R HN 0.040 nan 8.270 nan 0.000 0.450 304 V N 5.362 125.107 119.914 -0.283 0.000 2.348 304 V HA 0.196 4.327 4.120 0.019 0.000 0.270 304 V C 0.616 176.366 176.094 -0.574 0.000 1.037 304 V CA -0.159 61.890 62.300 -0.418 0.000 0.872 304 V CB 1.095 32.650 31.823 -0.447 0.000 1.002 304 V HN 0.706 nan 8.190 nan 0.000 0.464 305 L N 5.427 126.295 121.223 -0.592 0.000 2.959 305 L HA 0.481 4.832 4.340 0.019 0.000 0.259 305 L C -0.048 176.429 176.870 -0.655 0.000 1.185 305 L CA 0.265 54.766 54.840 -0.565 0.000 0.998 305 L CB 1.147 42.974 42.059 -0.387 0.000 1.337 305 L HN 0.496 nan 8.230 nan 0.000 0.555 306 V N -0.724 118.641 119.914 -0.914 0.000 3.048 306 V HA 0.524 4.655 4.120 0.019 0.000 0.303 306 V C -1.908 173.836 176.094 -0.582 0.000 1.214 306 V CA -0.300 61.719 62.300 -0.468 0.000 0.984 306 V CB 2.791 34.558 31.823 -0.094 0.000 1.054 306 V HN 0.161 nan 8.190 nan 0.000 0.430 307 W N 4.544 125.804 121.300 -0.066 0.000 2.883 307 W HA 0.406 5.078 4.660 0.020 0.000 0.335 307 W C -0.301 176.208 176.519 -0.016 0.000 1.083 307 W CA -0.696 56.650 57.345 0.001 0.000 1.233 307 W CB 1.631 31.087 29.460 -0.008 0.000 1.412 307 W HN 0.720 nan 8.180 nan 0.000 0.490 308 H N 3.134 122.300 119.070 0.160 0.000 2.799 308 H HA 0.096 4.663 4.556 0.018 0.000 0.225 308 H C 0.222 175.603 175.328 0.088 0.000 1.904 308 H CA 0.487 56.587 56.048 0.088 0.000 1.344 308 H CB -0.012 29.794 29.762 0.072 0.000 1.744 308 H HN 0.234 nan 8.280 nan 0.000 0.542 309 T N 0.884 115.436 114.554 -0.003 0.000 2.899 309 T HA 0.458 4.819 4.350 0.019 0.000 0.295 309 T C 0.395 175.035 174.700 -0.100 0.000 1.033 309 T CA -0.764 61.328 62.100 -0.012 0.000 1.084 309 T CB 1.779 70.642 68.868 -0.008 0.000 0.979 309 T HN 0.492 nan 8.240 nan 0.000 0.532 310 R N 0.484 120.961 120.500 -0.039 0.000 2.673 310 R HA 0.527 4.878 4.340 0.019 0.000 0.281 310 R C -0.691 175.603 176.300 -0.010 0.000 0.991 310 R CA -0.786 55.293 56.100 -0.035 0.000 0.896 310 R CB 2.295 32.590 30.300 -0.007 0.000 1.201 310 R HN 0.680 nan 8.270 nan 0.000 0.457 311 T N 1.718 116.269 114.554 -0.005 0.000 2.882 311 T HA 0.172 4.533 4.350 0.019 0.000 0.287 311 T C -0.123 174.579 174.700 0.003 0.000 0.992 311 T CA -0.666 61.433 62.100 -0.002 0.000 1.076 311 T CB 1.118 69.984 68.868 -0.004 0.000 0.961 311 T HN 0.365 nan 8.240 nan 0.000 0.490 312 E N 1.716 121.916 120.200 0.000 0.000 2.373 312 E HA 0.101 4.462 4.350 0.019 0.000 0.267 312 E C 0.099 176.700 176.600 0.001 0.000 1.032 312 E CA -0.293 56.109 56.400 0.002 0.000 0.889 312 E CB 0.871 30.571 29.700 -0.001 0.000 0.984 312 E HN 0.377 nan 8.360 nan 0.000 0.425 313 K N 3.930 124.333 120.400 0.005 0.000 2.379 313 K HA 0.147 4.479 4.320 0.019 0.000 0.284 313 K C -2.308 174.290 176.600 -0.003 0.000 1.044 313 K CA -1.451 54.838 56.287 0.003 0.000 0.974 313 K CB 0.365 32.870 32.500 0.008 0.000 0.962 313 K HN 0.129 nan 8.250 nan 0.000 0.474 314 P HA 0.002 nan 4.420 nan 0.000 0.267 314 P C -1.078 176.218 177.300 -0.007 0.000 1.200 314 P CA -0.087 63.007 63.100 -0.009 0.000 0.772 314 P CB 0.464 32.155 31.700 -0.014 0.000 0.855 315 K N 2.966 123.362 120.400 -0.007 0.000 2.276 315 K HA 0.260 4.592 4.320 0.019 0.000 0.283 315 K C 0.294 176.890 176.600 -0.007 0.000 1.044 315 K CA 0.095 56.379 56.287 -0.005 0.000 0.944 315 K CB 0.766 33.263 32.500 -0.005 0.000 1.012 315 K HN 0.431 nan 8.250 nan 0.000 0.472 316 M N 2.484 122.080 119.600 -0.006 0.000 2.625 316 M HA 0.048 4.540 4.480 0.019 0.000 0.396 316 M C 1.465 177.762 176.300 -0.005 0.000 1.174 316 M CA -0.135 55.161 55.300 -0.007 0.000 0.898 316 M CB -0.109 32.487 32.600 -0.008 0.000 1.450 316 M HN 0.605 nan 8.290 nan 0.000 0.522 317 K N 0.557 120.955 120.400 -0.004 0.000 2.032 317 K HA -0.163 4.168 4.320 0.019 0.000 0.209 317 K C 1.786 178.383 176.600 -0.004 0.000 1.048 317 K CA 1.779 58.064 56.287 -0.004 0.000 0.927 317 K CB -0.694 31.805 32.500 -0.003 0.000 0.712 317 K HN 0.347 nan 8.250 nan 0.000 0.441 318 Q N -0.126 119.672 119.800 -0.005 0.000 2.084 318 Q HA -0.095 4.257 4.340 0.019 0.000 0.202 318 Q C 2.230 178.227 176.000 -0.005 0.000 0.978 318 Q CA 1.827 57.627 55.803 -0.005 0.000 0.844 318 Q CB -0.243 28.492 28.738 -0.005 0.000 0.898 318 Q HN 0.778 nan 8.270 nan 0.000 0.426 319 E N 0.981 121.177 120.200 -0.006 0.000 2.085 319 E HA -0.218 4.143 4.350 0.019 0.000 0.194 319 E C 1.540 178.136 176.600 -0.006 0.000 0.994 319 E CA 1.606 58.002 56.400 -0.007 0.000 0.801 319 E CB -0.029 29.666 29.700 -0.008 0.000 0.743 319 E HN 0.455 nan 8.360 nan 0.000 0.453 320 E N -0.138 120.059 120.200 -0.005 0.000 2.058 320 E HA -0.238 4.124 4.350 0.019 0.000 0.194 320 E C 2.295 178.892 176.600 -0.004 0.000 0.997 320 E CA 1.466 57.863 56.400 -0.005 0.000 0.801 320 E CB -0.132 29.566 29.700 -0.004 0.000 0.746 320 E HN 0.426 nan 8.360 nan 0.000 0.450 321 Q N 0.408 120.206 119.800 -0.004 0.000 2.050 321 Q HA -0.148 4.203 4.340 0.019 0.000 0.202 321 Q C 2.442 178.440 176.000 -0.004 0.000 0.980 321 Q CA 1.048 56.849 55.803 -0.003 0.000 0.840 321 Q CB -0.184 28.552 28.738 -0.003 0.000 0.898 321 Q HN 0.318 nan 8.270 nan 0.000 0.424 322 L N 0.625 121.845 121.223 -0.004 0.000 2.042 322 L HA -0.270 4.081 4.340 0.019 0.000 0.210 322 L C 2.515 179.383 176.870 -0.005 0.000 1.076 322 L CA 1.399 56.236 54.840 -0.005 0.000 0.749 322 L CB -0.462 41.594 42.059 -0.005 0.000 0.893 322 L HN 0.339 nan 8.230 nan 0.000 0.432 323 Q N -0.366 119.431 119.800 -0.005 0.000 2.096 323 Q HA -0.208 4.143 4.340 0.019 0.000 0.204 323 Q C 2.368 178.366 176.000 -0.004 0.000 0.982 323 Q CA 1.494 57.295 55.803 -0.005 0.000 0.850 323 Q CB -0.068 28.667 28.738 -0.005 0.000 0.901 323 Q HN 0.424 nan 8.270 nan 0.000 0.422 324 R N 0.338 120.836 120.500 -0.004 0.000 2.105 324 R HA -0.169 4.183 4.340 0.019 0.000 0.239 324 R C 1.929 178.227 176.300 -0.003 0.000 1.135 324 R CA 1.315 57.413 56.100 -0.003 0.000 0.967 324 R CB -0.134 30.165 30.300 -0.003 0.000 0.861 324 R HN 0.396 nan 8.270 nan 0.000 0.442 325 Q N -0.594 119.204 119.800 -0.003 0.000 2.444 325 Q HA 0.067 4.419 4.340 0.019 0.000 0.206 325 Q C 0.704 176.702 176.000 -0.003 0.000 0.948 325 Q CA 0.493 56.294 55.803 -0.003 0.000 0.946 325 Q CB 0.735 29.471 28.738 -0.003 0.000 1.027 325 Q HN 0.569 nan 8.270 nan 0.000 0.513 326 G N 2.382 111.180 108.800 -0.003 0.000 2.147 326 G HA2 -0.313 3.659 3.960 0.019 0.000 0.244 326 G HA3 -0.313 3.659 3.960 0.019 0.000 0.244 326 G C 0.197 175.094 174.900 -0.004 0.000 1.005 326 G CA 0.393 45.490 45.100 -0.004 0.000 0.713 326 G HN 0.475 nan 8.290 nan 0.000 0.515 327 R N -0.695 119.803 120.500 -0.004 0.000 2.711 327 R HA 0.548 4.900 4.340 0.019 0.000 0.350 327 R C 0.746 177.043 176.300 -0.005 0.000 1.146 327 R CA -0.220 55.877 56.100 -0.005 0.000 1.190 327 R CB 0.198 30.495 30.300 -0.004 0.000 1.312 327 R HN 0.569 nan 8.270 nan 0.000 0.635 328 G N 0.452 109.249 108.800 -0.006 0.000 2.606 328 G HA2 0.177 4.149 3.960 0.019 0.000 0.252 328 G HA3 0.177 4.149 3.960 0.019 0.000 0.252 328 G C -0.317 174.579 174.900 -0.007 0.000 1.206 328 G CA -0.606 44.490 45.100 -0.007 0.000 0.861 328 G HN 0.285 nan 8.290 nan 0.000 0.561 329 S N 0.464 116.159 115.700 -0.008 0.000 2.575 329 S HA -0.019 4.463 4.470 0.019 0.000 0.295 329 S C 0.535 175.129 174.600 -0.009 0.000 1.267 329 S CA -0.065 58.130 58.200 -0.009 0.000 1.074 329 S CB 0.577 63.771 63.200 -0.011 0.000 0.829 329 S HN 0.683 nan 8.310 nan 0.000 0.497 330 D N 4.289 124.684 120.400 -0.009 0.000 2.661 330 D HA -0.044 4.608 4.640 0.019 0.000 0.244 330 D C -0.796 175.498 176.300 -0.010 0.000 1.196 330 D CA -1.369 52.626 54.000 -0.009 0.000 0.881 330 D CB 0.718 41.513 40.800 -0.008 0.000 1.141 330 D HN 0.239 nan 8.370 nan 0.000 0.530 331 P HA -0.079 nan 4.420 nan 0.000 0.226 331 P C 0.747 178.040 177.300 -0.011 0.000 1.153 331 P CA 0.501 63.595 63.100 -0.011 0.000 0.777 331 P CB 0.181 31.876 31.700 -0.010 0.000 0.794 332 A N -0.333 122.481 122.820 -0.010 0.000 2.235 332 A HA 0.108 4.440 4.320 0.019 0.000 0.208 332 A C 1.217 178.794 177.584 -0.011 0.000 1.172 332 A CA 0.193 52.225 52.037 -0.009 0.000 0.786 332 A CB -0.863 18.133 19.000 -0.008 0.000 0.804 332 A HN 0.187 nan 8.150 nan 0.000 0.479 333 I N 0.675 121.237 120.570 -0.012 0.000 2.359 333 I HA 0.148 4.329 4.170 0.019 0.000 0.284 333 I C 0.043 176.151 176.117 -0.016 0.000 1.018 333 I CA -0.402 60.890 61.300 -0.013 0.000 1.173 333 I CB 1.392 39.385 38.000 -0.012 0.000 1.326 333 I HN 0.262 nan 8.210 nan 0.000 0.462 334 E N 5.481 125.671 120.200 -0.018 0.000 2.384 334 E HA 0.283 4.644 4.350 0.019 0.000 0.266 334 E C -1.024 175.562 176.600 -0.023 0.000 1.012 334 E CA -0.101 56.286 56.400 -0.022 0.000 0.901 334 E CB 1.008 30.694 29.700 -0.023 0.000 0.967 334 E HN 0.346 nan 8.360 nan 0.000 0.435 335 V N 0.000 119.898 119.914 -0.027 0.000 2.409 335 V HA 0.000 4.131 4.120 0.019 0.000 0.244 335 V CA 0.000 62.283 62.300 -0.029 0.000 1.235 335 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 335 V HN 0.000 nan 8.190 nan 0.000 0.556