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 3lt0_1_A DATA FIRST_RESID 96 DATA SEQUENCE NEDICFIAGI GDTNGYGWGI AKELSKRNVK IIFGIWPPVY NIFMKNYKNG DATA SEQUENCE KFDNDMIIDK DKKMNILDML PFDASFDTAN DIDEETKNNK RYNMLQNYTI DATA SEQUENCE EDVANLIHQK YGKINMLVHS LANAKEVQKD LLNTSRKGYL DALSKSSYSL DATA SEQUENCE ISLCKYFVNI MKPQSSIISL TYHASQKVVP GYGGGMSSAK AALESDTRVL DATA SEQUENCE AYHLGRNYNI RINTISAGPL KSRAATAINX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XTFIDYAIEY SEKYAPLRQK LLSTDIGSVA DATA SEQUENCE SFLLSRESRA ITGQTIYVDN GLNIMFLPD 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 96 N HA 0.000 nan 4.740 nan 0.000 0.220 96 N C 0.000 175.513 175.510 0.005 0.000 1.280 96 N CA 0.000 53.053 53.050 0.006 0.000 0.885 96 N CB 0.000 38.490 38.487 0.005 0.000 1.341 97 E N 0.857 121.061 120.200 0.008 0.000 2.674 97 E HA 0.402 4.752 4.350 -0.000 0.000 0.240 97 E C -1.009 175.596 176.600 0.008 0.000 1.213 97 E CA -0.564 55.841 56.400 0.008 0.000 1.357 97 E CB -0.604 nan 29.700 nan 0.000 1.467 97 E HN 0.611 nan 8.360 nan 0.000 0.448 98 D N 0.562 120.963 120.400 0.001 0.000 2.348 98 D HA 0.395 5.035 4.640 -0.000 0.000 0.253 98 D C 0.090 176.387 176.300 -0.005 0.000 1.161 98 D CA 0.176 54.177 54.000 0.001 0.000 0.876 98 D CB 1.286 42.084 40.800 -0.003 0.000 1.160 98 D HN 0.459 nan 8.370 nan 0.000 0.459 99 I N 1.378 121.952 120.570 0.008 0.000 2.533 99 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 99 I C -0.581 175.557 176.117 0.035 0.000 1.056 99 I CA -0.843 60.459 61.300 0.004 0.000 1.057 99 I CB 2.387 40.392 38.000 0.009 0.000 1.240 99 I HN 0.258 nan 8.210 nan 0.000 0.423 100 C N 6.693 126.012 119.300 0.032 0.000 2.396 100 C HA 0.521 4.981 4.460 -0.000 0.000 0.321 100 C C -0.534 174.526 174.990 0.118 0.000 1.233 100 C CA -0.699 58.351 59.018 0.055 0.000 1.440 100 C CB 0.357 28.100 27.740 0.005 0.000 2.110 100 C HN 0.731 nan 8.230 nan 0.000 0.473 101 F N 7.091 127.021 119.950 -0.033 0.000 2.411 101 F HA 0.663 5.190 4.527 0.000 0.000 0.355 101 F C -0.199 175.518 175.800 -0.139 0.000 1.117 101 F CA -0.469 57.492 58.000 -0.064 0.000 1.139 101 F CB 0.508 39.468 39.000 -0.066 0.000 1.120 101 F HN 0.493 nan 8.300 nan 0.000 0.493 102 I N 7.013 127.203 120.570 -0.634 0.000 2.359 102 I HA 0.351 4.521 4.170 -0.000 0.000 0.284 102 I C -0.246 175.245 176.117 -1.043 0.000 1.018 102 I CA -0.671 60.240 61.300 -0.648 0.000 1.173 102 I CB 1.339 39.148 38.000 -0.318 0.000 1.326 102 I HN 0.682 nan 8.210 nan 0.000 0.462 103 A N 4.887 127.037 122.820 -1.117 0.000 2.269 103 A HA 0.689 5.009 4.320 -0.000 0.000 0.302 103 A C 0.788 178.054 177.584 -0.529 0.000 1.266 103 A CA 0.069 51.486 52.037 -1.033 0.000 0.894 103 A CB 0.246 18.566 19.000 -1.133 0.000 1.147 103 A HN 1.100 nan 8.150 nan 0.000 0.537 104 G N 2.061 110.655 108.800 -0.345 0.000 2.337 104 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.134 104 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.134 104 G C -0.443 174.315 174.900 -0.237 0.000 1.052 104 G CA -0.321 44.640 45.100 -0.232 0.000 0.737 104 G HN 0.699 nan 8.290 nan 0.000 0.485 105 I N 0.853 121.245 120.570 -0.296 0.000 2.378 105 I HA 0.571 4.741 4.170 -0.000 0.000 0.291 105 I C 1.287 177.238 176.117 -0.278 0.000 0.992 105 I CA 0.106 61.194 61.300 -0.354 0.000 1.154 105 I CB 1.807 39.384 38.000 -0.705 0.000 1.315 105 I HN 0.172 nan 8.210 nan 0.000 0.448 106 G N 4.072 112.809 108.800 -0.105 0.000 2.815 106 G HA2 0.245 4.205 3.960 -0.000 0.000 0.215 106 G HA3 0.245 4.205 3.960 -0.000 0.000 0.215 106 G C -0.296 174.763 174.900 0.264 0.000 1.054 106 G CA 0.256 45.395 45.100 0.066 0.000 0.832 106 G HN 0.699 nan 8.290 nan 0.000 0.557 107 D N -2.376 118.094 120.400 0.116 0.000 3.213 107 D HA 0.185 4.825 4.640 -0.000 0.000 0.357 107 D C 0.560 176.595 176.300 -0.442 0.000 1.446 107 D CA 0.343 54.278 54.000 -0.110 0.000 0.893 107 D CB -0.146 40.617 40.800 -0.061 0.000 1.466 107 D HN -0.031 nan 8.370 nan 0.000 0.541 108 T N -3.342 110.747 114.554 -0.776 0.000 3.105 108 T HA 0.231 4.581 4.350 -0.000 0.000 0.253 108 T C 0.210 174.584 174.700 -0.543 0.000 1.047 108 T CA -0.185 61.202 62.100 -1.189 0.000 0.944 108 T CB -0.466 67.393 68.868 -1.681 0.000 1.016 108 T HN 0.312 nan 8.240 nan 0.000 0.544 109 N N 1.252 119.773 118.700 -0.298 0.000 2.280 109 N HA 0.238 4.978 4.740 -0.000 0.000 0.192 109 N C 0.886 176.299 175.510 -0.161 0.000 1.109 109 N CA 0.092 53.032 53.050 -0.184 0.000 0.855 109 N CB 0.819 39.221 38.487 -0.141 0.000 0.974 109 N HN 0.623 nan 8.380 nan 0.000 0.482 110 G N -0.989 107.733 108.800 -0.130 0.000 2.820 110 G HA2 0.302 4.262 3.960 -0.000 0.000 0.291 110 G HA3 0.302 4.262 3.960 -0.000 0.000 0.291 110 G C 0.001 174.829 174.900 -0.120 0.000 1.323 110 G CA -0.343 44.660 45.100 -0.162 0.000 1.055 110 G HN -0.040 nan 8.290 nan 0.000 0.520 111 Y N 0.490 120.787 120.300 -0.004 0.000 2.373 111 Y HA 0.032 4.582 4.550 -0.000 0.000 0.293 111 Y C 2.826 178.708 175.900 -0.029 0.000 1.129 111 Y CA 1.141 59.238 58.100 -0.005 0.000 1.226 111 Y CB -0.395 38.056 38.460 -0.015 0.000 1.000 111 Y HN 0.513 nan 8.280 nan 0.000 0.549 112 G N -0.399 108.444 108.800 0.072 0.000 2.421 112 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 112 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 112 G C 1.675 176.526 174.900 -0.082 0.000 1.171 112 G CA 0.652 45.711 45.100 -0.069 0.000 0.775 112 G HN 0.535 nan 8.290 nan 0.000 0.543 113 W N 1.881 123.053 121.300 -0.212 0.000 2.355 113 W HA -0.096 4.564 4.660 0.000 0.000 0.309 113 W C 2.383 178.863 176.519 -0.065 0.000 1.206 113 W CA 1.670 58.907 57.345 -0.181 0.000 1.284 113 W CB -0.521 28.834 29.460 -0.175 0.000 1.145 113 W HN 0.240 nan 8.180 nan 0.000 0.502 114 G N 0.935 109.828 108.800 0.155 0.000 2.442 114 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 114 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 114 G C 1.554 176.457 174.900 0.005 0.000 1.141 114 G CA 1.269 46.429 45.100 0.100 0.000 0.763 114 G HN 0.305 nan 8.290 nan 0.000 0.554 115 I N 1.248 121.815 120.570 -0.005 0.000 2.252 115 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 115 I C 3.275 179.335 176.117 -0.094 0.000 1.102 115 I CA 0.852 62.128 61.300 -0.040 0.000 1.385 115 I CB -0.198 37.775 38.000 -0.045 0.000 1.064 115 I HN 0.235 nan 8.210 nan 0.000 0.414 116 A N 0.976 123.695 122.820 -0.169 0.000 1.883 116 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 116 A C 2.335 179.786 177.584 -0.221 0.000 1.186 116 A CA 1.707 53.632 52.037 -0.187 0.000 0.624 116 A CB -0.462 18.381 19.000 -0.260 0.000 0.822 116 A HN 0.312 nan 8.150 nan 0.000 0.444 117 K N -0.546 119.671 120.400 -0.306 0.000 2.002 117 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 117 K C 1.985 178.528 176.600 -0.095 0.000 1.048 117 K CA 1.418 57.575 56.287 -0.217 0.000 0.930 117 K CB -0.207 32.197 32.500 -0.160 0.000 0.714 117 K HN 0.435 nan 8.250 nan 0.000 0.438 118 E N 1.046 121.210 120.200 -0.060 0.000 2.110 118 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 118 E C 2.158 178.744 176.600 -0.023 0.000 0.988 118 E CA 0.911 57.297 56.400 -0.023 0.000 0.804 118 E CB -0.181 29.520 29.700 0.001 0.000 0.745 118 E HN 0.313 nan 8.360 nan 0.000 0.458 119 L N 0.522 121.722 121.223 -0.039 0.000 2.141 119 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 119 L C 2.646 179.495 176.870 -0.035 0.000 1.094 119 L CA 0.739 55.560 54.840 -0.032 0.000 0.763 119 L CB -0.317 41.719 42.059 -0.038 0.000 0.908 119 L HN 0.055 nan 8.230 nan 0.000 0.437 120 S N -0.246 115.422 115.700 -0.053 0.000 2.382 120 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 120 S C 1.962 176.545 174.600 -0.029 0.000 1.027 120 S CA 1.250 59.419 58.200 -0.051 0.000 0.991 120 S CB -0.012 63.143 63.200 -0.075 0.000 0.823 120 S HN 0.312 nan 8.310 nan 0.000 0.469 121 K N 0.114 120.501 120.400 -0.021 0.000 2.160 121 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 121 K C 1.600 178.199 176.600 -0.002 0.000 1.047 121 K CA 1.203 57.487 56.287 -0.006 0.000 0.930 121 K CB -0.089 32.411 32.500 0.001 0.000 0.720 121 K HN 0.101 nan 8.250 nan 0.000 0.450 122 R N 0.900 121.398 120.500 -0.004 0.000 2.335 122 R HA 0.104 4.444 4.340 -0.000 0.000 0.223 122 R C -0.275 176.023 176.300 -0.005 0.000 0.940 122 R CA 0.039 56.140 56.100 0.001 0.000 1.086 122 R CB -0.276 30.028 30.300 0.005 0.000 1.073 122 R HN 0.197 nan 8.270 nan 0.000 0.504 123 N N -0.781 117.913 118.700 -0.011 0.000 2.747 123 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 123 N C -0.996 174.502 175.510 -0.021 0.000 1.107 123 N CA 0.768 53.809 53.050 -0.015 0.000 0.707 123 N CB -1.581 36.901 38.487 -0.008 0.000 1.054 123 N HN 0.016 nan 8.380 nan 0.000 0.555 124 V N 0.837 120.736 119.914 -0.026 0.000 2.498 124 V HA 0.109 4.229 4.120 -0.000 0.000 0.279 124 V C 1.074 177.139 176.094 -0.048 0.000 1.048 124 V CA -0.428 61.854 62.300 -0.030 0.000 0.967 124 V CB 1.402 33.210 31.823 -0.025 0.000 0.988 124 V HN 0.034 nan 8.190 nan 0.000 0.473 125 K N 5.046 125.411 120.400 -0.057 0.000 2.368 125 K HA 0.390 4.710 4.320 -0.000 0.000 0.282 125 K C -0.752 175.789 176.600 -0.099 0.000 1.035 125 K CA -0.278 55.952 56.287 -0.094 0.000 0.973 125 K CB 0.634 33.065 32.500 -0.115 0.000 0.957 125 K HN 0.395 nan 8.250 nan 0.000 0.474 126 I N 4.873 125.360 120.570 -0.138 0.000 2.433 126 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 126 I C 0.024 176.024 176.117 -0.195 0.000 1.001 126 I CA -0.694 60.534 61.300 -0.120 0.000 1.119 126 I CB 1.288 39.223 38.000 -0.109 0.000 1.289 126 I HN 0.495 nan 8.210 nan 0.000 0.438 127 I N 6.004 126.555 120.570 -0.031 0.000 2.406 127 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 127 I C -0.444 175.835 176.117 0.270 0.000 0.999 127 I CA -0.460 60.873 61.300 0.055 0.000 1.124 127 I CB 1.424 39.549 38.000 0.209 0.000 1.289 127 I HN 0.295 nan 8.210 nan 0.000 0.441 128 F N 3.458 123.420 119.950 0.021 0.000 2.404 128 F HA 0.481 5.008 4.527 -0.000 0.000 0.345 128 F C 1.063 176.874 175.800 0.017 0.000 1.110 128 F CA -0.891 57.047 58.000 -0.103 0.000 1.130 128 F CB 1.680 40.592 39.000 -0.147 0.000 1.129 128 F HN 0.469 nan 8.300 nan 0.000 0.500 129 G N 4.858 113.629 108.800 -0.049 0.000 2.347 129 G HA2 0.616 4.576 3.960 -0.000 0.000 0.314 129 G HA3 0.616 4.576 3.960 -0.000 0.000 0.314 129 G C -0.991 173.970 174.900 0.100 0.000 1.126 129 G CA -0.471 44.693 45.100 0.106 0.000 0.929 129 G HN 0.581 nan 8.290 nan 0.000 0.441 130 I N 1.999 122.727 120.570 0.264 0.000 2.406 130 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 130 I C -0.389 175.932 176.117 0.339 0.000 0.999 130 I CA -0.978 60.443 61.300 0.201 0.000 1.124 130 I CB 2.021 40.101 38.000 0.134 0.000 1.289 130 I HN 0.486 nan 8.210 nan 0.000 0.441 131 W N 9.771 131.126 121.300 0.091 0.000 2.347 131 W HA 0.126 4.786 4.660 -0.000 0.000 0.333 131 W C -1.943 174.556 176.519 -0.033 0.000 1.383 131 W CA -1.525 55.848 57.345 0.047 0.000 1.283 131 W CB 0.331 29.808 29.460 0.029 0.000 1.253 131 W HN 0.388 nan 8.180 nan 0.000 0.563 132 P HA -0.194 nan 4.420 nan 0.000 0.216 132 P C -1.180 175.702 177.300 -0.696 0.000 1.153 132 P CA 2.589 65.282 63.100 -0.679 0.000 0.858 132 P CB -0.729 30.145 31.700 -1.376 0.000 0.789 133 P HA -0.132 nan 4.420 nan 0.000 0.220 133 P C 1.156 178.264 177.300 -0.319 0.000 1.144 133 P CA 1.358 64.048 63.100 -0.683 0.000 0.800 133 P CB -0.399 30.677 31.700 -1.041 0.000 0.772 134 V N -6.376 113.437 119.914 -0.169 0.000 3.380 134 V HA 0.197 4.317 4.120 -0.000 0.000 0.307 134 V C 1.783 177.961 176.094 0.140 0.000 1.434 134 V CA -0.301 62.028 62.300 0.048 0.000 1.075 134 V CB -1.343 30.582 31.823 0.170 0.000 0.954 134 V HN -0.030 nan 8.190 nan 0.000 0.444 135 Y N 2.493 122.784 120.300 -0.015 0.000 2.114 135 Y HA -0.144 4.406 4.550 0.000 0.000 0.284 135 Y C 2.446 178.429 175.900 0.138 0.000 1.143 135 Y CA 2.519 60.656 58.100 0.062 0.000 1.135 135 Y CB -0.131 38.316 38.460 -0.021 0.000 0.980 135 Y HN 0.301 nan 8.280 nan 0.000 0.499 136 N N 0.606 119.362 118.700 0.094 0.000 2.166 136 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 136 N C 1.913 177.420 175.510 -0.005 0.000 1.019 136 N CA 1.841 54.900 53.050 0.014 0.000 0.856 136 N CB -0.326 38.211 38.487 0.083 0.000 0.993 136 N HN 0.467 nan 8.380 nan 0.000 0.426 137 I N 0.152 120.746 120.570 0.039 0.000 2.226 137 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 137 I C 2.135 178.299 176.117 0.078 0.000 1.100 137 I CA 0.889 62.217 61.300 0.047 0.000 1.374 137 I CB -0.250 37.792 38.000 0.070 0.000 1.057 137 I HN -0.023 nan 8.210 nan 0.000 0.413 138 F N 0.864 120.825 119.950 0.018 0.000 2.102 138 F HA -0.288 4.239 4.527 0.000 0.000 0.298 138 F C 2.517 178.373 175.800 0.094 0.000 1.105 138 F CA 1.666 59.746 58.000 0.133 0.000 1.239 138 F CB -0.073 38.999 39.000 0.120 0.000 0.991 138 F HN -0.065 nan 8.300 nan 0.000 0.474 139 M N 0.465 120.128 119.600 0.107 0.000 2.117 139 M HA -0.202 4.277 4.480 -0.000 0.000 0.262 139 M C 2.217 178.522 176.300 0.008 0.000 1.065 139 M CA 1.599 56.925 55.300 0.044 0.000 1.114 139 M CB -1.374 31.130 32.600 -0.159 0.000 1.361 139 M HN 0.190 nan 8.290 nan 0.000 0.408 140 K N 0.236 120.604 120.400 -0.054 0.000 2.002 140 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 140 K C 1.763 178.240 176.600 -0.206 0.000 1.048 140 K CA 1.519 57.749 56.287 -0.094 0.000 0.930 140 K CB -0.011 32.447 32.500 -0.071 0.000 0.714 140 K HN 0.232 nan 8.250 nan 0.000 0.438 141 N N 0.177 118.689 118.700 -0.313 0.000 2.069 141 N HA -0.220 4.520 4.740 -0.000 0.000 0.191 141 N C 1.690 176.670 175.510 -0.883 0.000 1.031 141 N CA 1.375 54.044 53.050 -0.635 0.000 0.852 141 N CB -0.638 37.372 38.487 -0.794 0.000 1.018 141 N HN 0.308 nan 8.380 nan 0.000 0.423 142 Y N 1.984 121.759 120.300 -0.875 0.000 2.097 142 Y HA -0.286 4.264 4.550 0.000 0.000 0.282 142 Y C 2.591 178.328 175.900 -0.273 0.000 1.152 142 Y CA 2.975 60.766 58.100 -0.516 0.000 1.136 142 Y CB -0.696 37.695 38.460 -0.114 0.000 0.975 142 Y HN 0.124 nan 8.280 nan 0.000 0.498 143 K N 0.577 120.811 120.400 -0.276 0.000 2.057 143 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 143 K C 1.730 178.157 176.600 -0.288 0.000 1.049 143 K CA 1.942 58.063 56.287 -0.276 0.000 0.931 143 K CB -1.543 30.901 32.500 -0.094 0.000 0.714 143 K HN 0.767 nan 8.250 nan 0.000 0.440 144 N N -0.494 118.042 118.700 -0.274 0.000 2.571 144 N HA 0.145 4.885 4.740 -0.000 0.000 0.189 144 N C 0.929 176.282 175.510 -0.261 0.000 1.154 144 N CA 0.207 53.115 53.050 -0.237 0.000 0.907 144 N CB 0.153 38.511 38.487 -0.215 0.000 0.977 144 N HN 0.629 nan 8.380 nan 0.000 0.449 145 G N 1.731 110.331 108.800 -0.334 0.000 2.153 145 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.252 145 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.252 145 G C 0.820 175.565 174.900 -0.258 0.000 0.994 145 G CA 0.562 45.498 45.100 -0.275 0.000 0.698 145 G HN 0.398 nan 8.290 nan 0.000 0.521 146 K N -0.765 119.384 120.400 -0.418 0.000 2.209 146 K HA 0.028 4.348 4.320 -0.000 0.000 0.204 146 K C 1.392 177.890 176.600 -0.170 0.000 1.048 146 K CA 1.447 57.506 56.287 -0.380 0.000 0.940 146 K CB -0.202 31.952 32.500 -0.576 0.000 0.729 146 K HN 0.388 nan 8.250 nan 0.000 0.451 147 F N 0.864 120.745 119.950 -0.114 0.000 2.695 147 F HA 0.119 4.646 4.527 -0.000 0.000 0.303 147 F C 1.291 177.121 175.800 0.050 0.000 1.091 147 F CA -0.394 57.550 58.000 -0.093 0.000 1.300 147 F CB -0.048 38.913 39.000 -0.065 0.000 1.071 147 F HN -0.048 nan 8.300 nan 0.000 0.578 148 D N 0.572 121.069 120.400 0.162 0.000 2.104 148 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 148 D C 1.811 178.201 176.300 0.150 0.000 0.994 148 D CA 1.324 55.406 54.000 0.137 0.000 0.830 148 D CB -0.267 40.554 40.800 0.035 0.000 0.959 148 D HN 0.127 nan 8.370 nan 0.000 0.452 149 N N 0.921 119.687 118.700 0.110 0.000 2.223 149 N HA -0.107 4.633 4.740 -0.000 0.000 0.185 149 N C 1.057 176.659 175.510 0.153 0.000 1.016 149 N CA 0.764 53.876 53.050 0.103 0.000 0.863 149 N CB -0.217 38.307 38.487 0.061 0.000 0.983 149 N HN 0.240 nan 8.380 nan 0.000 0.429 150 D N -0.101 120.416 120.400 0.194 0.000 2.312 150 D HA -0.014 4.626 4.640 -0.000 0.000 0.211 150 D C 1.371 177.997 176.300 0.542 0.000 0.964 150 D CA 0.488 54.662 54.000 0.289 0.000 0.877 150 D CB 0.038 40.874 40.800 0.059 0.000 0.924 150 D HN 0.378 nan 8.370 nan 0.000 0.515 151 M N 0.149 120.028 119.600 0.466 0.000 2.502 151 M HA 0.128 4.608 4.480 -0.000 0.000 0.243 151 M C 0.458 176.881 176.300 0.205 0.000 1.130 151 M CA 0.083 55.618 55.300 0.392 0.000 1.055 151 M CB 0.624 33.459 32.600 0.391 0.000 1.457 151 M HN -0.188 nan 8.290 nan 0.000 0.488 152 I N 0.808 121.483 120.570 0.175 0.000 2.517 152 I HA -0.025 4.145 4.170 -0.000 0.000 0.285 152 I C 1.022 177.193 176.117 0.091 0.000 1.106 152 I CA -0.037 61.329 61.300 0.110 0.000 1.402 152 I CB 0.732 38.786 38.000 0.092 0.000 1.399 152 I HN 0.183 nan 8.210 nan 0.000 0.535 153 I N 4.480 125.087 120.570 0.061 0.000 2.364 153 I HA -0.053 4.117 4.170 -0.000 0.000 0.241 153 I C 0.621 176.762 176.117 0.039 0.000 1.082 153 I CA 1.030 62.356 61.300 0.043 0.000 1.401 153 I CB 0.030 38.044 38.000 0.023 0.000 1.126 153 I HN 0.775 nan 8.210 nan 0.000 0.429 154 D N -1.439 118.982 120.400 0.035 0.000 3.309 154 D HA 0.193 4.833 4.640 -0.000 0.000 0.335 154 D C 1.018 177.335 176.300 0.029 0.000 1.393 154 D CA 0.162 54.181 54.000 0.031 0.000 0.963 154 D CB 0.307 41.123 40.800 0.025 0.000 1.431 154 D HN -0.178 nan 8.370 nan 0.000 0.583 155 K N -0.502 119.912 120.400 0.024 0.000 2.097 155 K HA -0.192 4.128 4.320 -0.000 0.000 0.214 155 K C 1.952 178.564 176.600 0.020 0.000 1.052 155 K CA 3.760 60.059 56.287 0.020 0.000 0.932 155 K CB -2.307 30.203 32.500 0.016 0.000 0.716 155 K HN 0.694 nan 8.250 nan 0.000 0.455 156 D N -0.574 119.837 120.400 0.019 0.000 2.201 156 D HA 0.321 4.961 4.640 -0.000 0.000 0.209 156 D C 1.448 177.760 176.300 0.020 0.000 0.961 156 D CA 1.420 55.431 54.000 0.017 0.000 0.861 156 D CB -0.210 nan 40.800 nan 0.000 0.997 156 D HN 0.885 nan 8.370 nan 0.000 0.486 157 K N 0.277 120.690 120.400 0.022 0.000 2.164 157 K HA 0.628 4.948 4.320 -0.000 0.000 0.258 157 K C -0.335 176.285 176.600 0.032 0.000 0.951 157 K CA -0.711 55.590 56.287 0.022 0.000 0.844 157 K CB 1.426 33.935 32.500 0.016 0.000 1.099 157 K HN 0.445 nan 8.250 nan 0.000 0.435 158 K N 2.347 122.768 120.400 0.034 0.000 2.259 158 K HA 0.492 4.812 4.320 -0.000 0.000 0.249 158 K C -0.450 176.171 176.600 0.036 0.000 0.942 158 K CA -0.646 55.672 56.287 0.051 0.000 0.816 158 K CB 1.314 33.850 32.500 0.060 0.000 1.155 158 K HN 0.712 nan 8.250 nan 0.000 0.428 159 M N 2.270 121.894 119.600 0.040 0.000 2.284 159 M HA -0.028 4.452 4.480 -0.000 0.000 0.351 159 M C 0.486 176.783 176.300 -0.006 0.000 1.443 159 M CA 0.676 55.970 55.300 -0.009 0.000 1.031 159 M CB -0.000 32.566 32.600 -0.056 0.000 1.893 159 M HN 0.727 nan 8.290 nan 0.000 0.456 160 N N 5.720 124.395 118.700 -0.041 0.000 2.462 160 N HA 0.542 5.282 4.740 -0.000 0.000 0.242 160 N C -0.739 174.698 175.510 -0.122 0.000 1.010 160 N CA -0.504 52.515 53.050 -0.051 0.000 0.939 160 N CB 0.266 38.725 38.487 -0.047 0.000 1.127 160 N HN 0.666 nan 8.380 nan 0.000 0.509 161 I N 2.646 123.128 120.570 -0.147 0.000 2.312 161 I HA 0.171 4.340 4.170 -0.000 0.000 0.290 161 I C 1.432 177.402 176.117 -0.245 0.000 1.008 161 I CA -0.419 60.691 61.300 -0.317 0.000 1.226 161 I CB 1.703 39.424 38.000 -0.465 0.000 1.371 161 I HN 0.577 nan 8.210 nan 0.000 0.468 162 L N 4.250 125.309 121.223 -0.273 0.000 2.023 162 L HA 0.026 4.366 4.340 -0.000 0.000 0.205 162 L C 0.433 177.182 176.870 -0.203 0.000 1.073 162 L CA 1.883 56.570 54.840 -0.255 0.000 0.745 162 L CB 0.227 42.057 42.059 -0.381 0.000 0.900 162 L HN 0.709 nan 8.230 nan 0.000 0.435 163 D N -1.926 118.350 120.400 -0.207 0.000 2.615 163 D HA 0.412 5.052 4.640 -0.000 0.000 0.267 163 D C -1.287 174.975 176.300 -0.063 0.000 1.236 163 D CA -0.417 53.554 54.000 -0.048 0.000 0.839 163 D CB 1.980 42.851 40.800 0.117 0.000 1.380 163 D HN -0.077 nan 8.370 nan 0.000 0.433 164 M N 1.796 121.446 119.600 0.083 0.000 2.224 164 M HA 0.447 4.927 4.480 -0.000 0.000 0.281 164 M C -1.196 175.316 176.300 0.354 0.000 1.025 164 M CA -0.476 54.941 55.300 0.195 0.000 0.954 164 M CB 2.302 35.004 32.600 0.170 0.000 1.639 164 M HN 0.122 nan 8.290 nan 0.000 0.461 165 L N 4.492 125.941 121.223 0.377 0.000 2.381 165 L HA 0.706 5.046 4.340 -0.000 0.000 0.268 165 L C -2.313 174.723 176.870 0.276 0.000 0.997 165 L CA -1.970 53.053 54.840 0.305 0.000 0.818 165 L CB 2.536 44.764 42.059 0.282 0.000 1.310 165 L HN 0.361 nan 8.230 nan 0.000 0.416 166 P HA 0.155 nan 4.420 nan 0.000 0.271 166 P C -1.237 176.266 177.300 0.338 0.000 1.216 166 P CA 0.055 63.149 63.100 -0.010 0.000 0.776 166 P CB 0.821 32.299 31.700 -0.371 0.000 0.881 167 F N 2.180 122.265 119.950 0.224 0.000 2.630 167 F HA 0.347 4.874 4.527 -0.000 0.000 0.325 167 F C -1.853 174.169 175.800 0.370 0.000 1.184 167 F CA -0.672 57.531 58.000 0.337 0.000 1.011 167 F CB 1.677 40.904 39.000 0.379 0.000 1.268 167 F HN 0.105 nan 8.300 nan 0.000 0.480 168 D N 4.606 124.900 120.400 -0.177 0.000 2.471 168 D HA 0.481 5.121 4.640 -0.000 0.000 0.245 168 D C 0.244 176.321 176.300 -0.372 0.000 1.116 168 D CA -0.041 53.964 54.000 0.009 0.000 0.853 168 D CB 2.197 43.299 40.800 0.502 0.000 1.123 168 D HN 0.702 nan 8.370 nan 0.000 0.540 169 A N 2.606 125.180 122.820 -0.410 0.000 2.235 169 A HA -0.003 4.317 4.320 -0.000 0.000 0.208 169 A C 1.873 179.366 177.584 -0.151 0.000 1.172 169 A CA 0.489 52.366 52.037 -0.266 0.000 0.786 169 A CB 0.002 18.980 19.000 -0.037 0.000 0.804 169 A HN 0.480 nan 8.150 nan 0.000 0.479 170 S N -0.533 114.990 115.700 -0.295 0.000 2.423 170 S HA 0.071 4.541 4.470 -0.000 0.000 0.231 170 S C -0.166 174.082 174.600 -0.587 0.000 1.014 170 S CA 0.655 58.529 58.200 -0.543 0.000 0.965 170 S CB -0.255 62.342 63.200 -1.005 0.000 0.785 170 S HN 0.502 nan 8.310 nan 0.000 0.495 171 F N 1.217 121.206 119.950 0.066 0.000 2.477 171 F HA 0.430 4.957 4.527 -0.000 0.000 0.335 171 F C 0.590 176.410 175.800 0.033 0.000 1.130 171 F CA -1.640 56.393 58.000 0.055 0.000 0.948 171 F CB 1.187 40.221 39.000 0.056 0.000 1.154 171 F HN -0.170 nan 8.300 nan 0.000 0.439 172 D N 0.523 121.067 120.400 0.240 0.000 2.137 172 D HA -0.022 4.618 4.640 -0.000 0.000 0.202 172 D C 1.040 177.304 176.300 -0.060 0.000 0.970 172 D CA 1.501 55.600 54.000 0.166 0.000 0.837 172 D CB 0.279 41.282 40.800 0.339 0.000 0.981 172 D HN 0.585 nan 8.370 nan 0.000 0.475 173 T N -4.020 110.539 114.554 0.009 0.000 2.864 173 T HA 0.620 4.970 4.350 -0.000 0.000 0.299 173 T C 1.034 175.688 174.700 -0.077 0.000 1.166 173 T CA -0.226 61.824 62.100 -0.083 0.000 1.007 173 T CB 1.998 70.840 68.868 -0.044 0.000 1.219 173 T HN -0.105 nan 8.240 nan 0.000 0.506 174 A N 1.580 124.320 122.820 -0.133 0.000 1.927 174 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 174 A C 2.121 179.617 177.584 -0.147 0.000 1.185 174 A CA 2.201 54.131 52.037 -0.177 0.000 0.639 174 A CB -1.370 17.534 19.000 -0.160 0.000 0.820 174 A HN 0.836 nan 8.150 nan 0.000 0.451 175 N N 0.397 119.046 118.700 -0.084 0.000 2.348 175 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 175 N C 0.759 176.243 175.510 -0.044 0.000 1.019 175 N CA 1.345 54.361 53.050 -0.057 0.000 0.880 175 N CB -0.354 38.120 38.487 -0.021 0.000 0.965 175 N HN 0.507 nan 8.380 nan 0.000 0.437 176 D N 0.221 120.610 120.400 -0.019 0.000 2.347 176 D HA 0.048 4.688 4.640 -0.000 0.000 0.213 176 D C 0.507 176.805 176.300 -0.004 0.000 0.985 176 D CA 0.104 54.147 54.000 0.071 0.000 0.879 176 D CB 0.451 41.380 40.800 0.215 0.000 0.919 176 D HN 0.292 nan 8.370 nan 0.000 0.526 177 I N 3.470 123.843 120.570 -0.328 0.000 2.533 177 I HA -0.041 4.129 4.170 -0.000 0.000 0.284 177 I C 0.968 176.915 176.117 -0.283 0.000 1.109 177 I CA -0.357 60.527 61.300 -0.692 0.000 1.412 177 I CB 0.521 38.054 38.000 -0.778 0.000 1.396 177 I HN -0.095 nan 8.210 nan 0.000 0.543 178 D N 5.205 125.505 120.400 -0.166 0.000 2.358 178 D HA 0.114 4.754 4.640 -0.000 0.000 0.244 178 D C 1.020 177.262 176.300 -0.097 0.000 1.163 178 D CA 0.020 53.982 54.000 -0.063 0.000 0.945 178 D CB 0.855 41.668 40.800 0.022 0.000 1.152 178 D HN 0.627 nan 8.370 nan 0.000 0.451 179 E N 0.564 120.729 120.200 -0.059 0.000 2.070 179 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 179 E C 2.167 178.734 176.600 -0.056 0.000 1.004 179 E CA 2.742 59.110 56.400 -0.053 0.000 0.805 179 E CB -1.644 nan 29.700 nan 0.000 0.744 179 E HN 0.792 nan 8.360 nan 0.000 0.451 180 E N 0.243 120.415 120.200 -0.046 0.000 2.118 180 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 180 E C 2.353 178.901 176.600 -0.086 0.000 0.992 180 E CA 1.908 58.282 56.400 -0.044 0.000 0.804 180 E CB -1.344 28.342 29.700 -0.023 0.000 0.741 180 E HN 0.609 nan 8.360 nan 0.000 0.458 181 T N 0.748 115.214 114.554 -0.147 0.000 2.732 181 T HA -0.102 4.248 4.350 -0.000 0.000 0.261 181 T C 2.104 176.634 174.700 -0.283 0.000 1.040 181 T CA 1.666 63.567 62.100 -0.333 0.000 1.145 181 T CB -0.222 68.388 68.868 -0.429 0.000 0.866 181 T HN 0.720 nan 8.240 nan 0.000 0.427 182 K N 1.737 122.030 120.400 -0.179 0.000 2.152 182 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 182 K C 2.018 178.611 176.600 -0.012 0.000 1.048 182 K CA 1.840 58.091 56.287 -0.061 0.000 0.933 182 K CB -0.897 31.562 32.500 -0.068 0.000 0.721 182 K HN 0.437 nan 8.250 nan 0.000 0.447 183 N N 2.159 120.841 118.700 -0.031 0.000 2.463 183 N HA -0.090 4.650 4.740 -0.000 0.000 0.181 183 N C 0.673 176.190 175.510 0.010 0.000 1.078 183 N CA 0.354 53.400 53.050 -0.007 0.000 0.902 183 N CB -0.487 37.992 38.487 -0.013 0.000 0.970 183 N HN 0.381 nan 8.380 nan 0.000 0.451 184 N N 0.670 119.376 118.700 0.010 0.000 2.412 184 N HA 0.001 4.741 4.740 -0.000 0.000 0.254 184 N C 1.604 177.162 175.510 0.080 0.000 1.232 184 N CA 0.743 53.825 53.050 0.052 0.000 0.880 184 N CB 0.854 39.395 38.487 0.090 0.000 1.076 184 N HN 0.527 nan 8.380 nan 0.000 0.458 185 K N 4.634 125.065 120.400 0.052 0.000 2.089 185 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 185 K C 2.079 178.698 176.600 0.031 0.000 1.048 185 K CA 1.813 58.122 56.287 0.036 0.000 0.926 185 K CB -0.529 31.984 32.500 0.020 0.000 0.714 185 K HN 0.758 nan 8.250 nan 0.000 0.448 186 R N -1.942 118.573 120.500 0.026 0.000 2.119 186 R HA 0.078 4.418 4.340 -0.000 0.000 0.222 186 R C 2.212 178.424 176.300 -0.147 0.000 1.088 186 R CA 1.224 57.283 56.100 -0.069 0.000 0.984 186 R CB -0.110 30.097 30.300 -0.154 0.000 0.884 186 R HN 0.625 nan 8.270 nan 0.000 0.447 187 Y N 0.473 120.686 120.300 -0.146 0.000 2.420 187 Y HA -0.039 4.511 4.550 -0.000 0.000 0.292 187 Y C 2.796 178.658 175.900 -0.064 0.000 1.119 187 Y CA 1.017 58.995 58.100 -0.202 0.000 1.229 187 Y CB -0.885 37.444 38.460 -0.217 0.000 1.026 187 Y HN 0.260 nan 8.280 nan 0.000 0.554 188 N N 0.665 119.440 118.700 0.125 0.000 2.094 188 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 188 N C 1.494 177.048 175.510 0.073 0.000 1.023 188 N CA 1.988 55.092 53.050 0.090 0.000 0.857 188 N CB -0.686 37.836 38.487 0.058 0.000 1.013 188 N HN 0.142 nan 8.380 nan 0.000 0.426 189 M N -0.117 119.513 119.600 0.050 0.000 2.563 189 M HA 0.396 4.876 4.480 -0.000 0.000 0.231 189 M C -0.181 176.145 176.300 0.043 0.000 1.136 189 M CA 0.212 55.540 55.300 0.046 0.000 1.026 189 M CB -0.765 31.860 32.600 0.042 0.000 1.597 189 M HN 0.292 nan 8.290 nan 0.000 0.495 190 L N 0.677 121.931 121.223 0.051 0.000 2.303 190 L HA 0.534 4.874 4.340 -0.000 0.000 0.266 190 L C 0.136 177.148 176.870 0.237 0.000 1.011 190 L CA -0.733 54.143 54.840 0.060 0.000 0.818 190 L CB 1.845 43.837 42.059 -0.112 0.000 1.326 190 L HN 0.152 nan 8.230 nan 0.000 0.435 191 Q N 0.029 119.967 119.800 0.229 0.000 2.590 191 Q HA 0.347 4.686 4.340 -0.000 0.000 0.295 191 Q C -1.137 174.872 176.000 0.015 0.000 0.973 191 Q CA -0.872 54.993 55.803 0.104 0.000 0.768 191 Q CB 1.709 30.455 28.738 0.013 0.000 1.479 191 Q HN 0.621 nan 8.270 nan 0.000 0.419 192 N N 0.166 118.737 118.700 -0.214 0.000 2.727 192 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 192 N C -0.457 175.014 175.510 -0.065 0.000 1.048 192 N CA 1.542 54.491 53.050 -0.168 0.000 0.714 192 N CB -1.566 36.878 38.487 -0.072 0.000 0.959 192 N HN 0.736 nan 8.380 nan 0.000 0.544 193 Y N -2.236 118.082 120.300 0.031 0.000 2.481 193 Y HA 0.293 4.843 4.550 0.000 0.000 0.247 193 Y C 1.256 177.206 175.900 0.083 0.000 1.151 193 Y CA -0.184 57.965 58.100 0.082 0.000 1.238 193 Y CB -0.477 38.018 38.460 0.059 0.000 1.179 193 Y HN 0.080 nan 8.280 nan 0.000 0.524 194 T N -1.802 112.727 114.554 -0.041 0.000 2.828 194 T HA 0.238 4.588 4.350 -0.000 0.000 0.290 194 T C 1.334 176.056 174.700 0.035 0.000 1.019 194 T CA -0.346 61.770 62.100 0.027 0.000 1.031 194 T CB 0.951 69.785 68.868 -0.056 0.000 1.001 194 T HN 0.302 nan 8.240 nan 0.000 0.531 195 I N 0.397 120.982 120.570 0.026 0.000 2.163 195 I HA -0.160 4.010 4.170 -0.000 0.000 0.243 195 I C 2.887 179.014 176.117 0.017 0.000 1.085 195 I CA 2.004 63.429 61.300 0.208 0.000 1.347 195 I CB -0.480 37.682 38.000 0.270 0.000 1.044 195 I HN 0.890 nan 8.210 nan 0.000 0.408 196 E N 1.048 120.990 120.200 -0.430 0.000 2.072 196 E HA -0.251 4.099 4.350 -0.000 0.000 0.191 196 E C 1.682 178.124 176.600 -0.263 0.000 0.985 196 E CA 1.480 57.526 56.400 -0.589 0.000 0.801 196 E CB 0.076 29.284 29.700 -0.820 0.000 0.750 196 E HN 0.405 nan 8.360 nan 0.000 0.452 197 D N 0.113 120.403 120.400 -0.183 0.000 2.117 197 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 197 D C 2.074 178.328 176.300 -0.077 0.000 0.987 197 D CA 0.995 54.919 54.000 -0.126 0.000 0.829 197 D CB -0.105 40.615 40.800 -0.133 0.000 0.961 197 D HN 0.130 nan 8.370 nan 0.000 0.460 198 V N 1.509 121.430 119.914 0.012 0.000 2.358 198 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 198 V C 2.574 178.562 176.094 -0.176 0.000 1.047 198 V CA 1.613 63.943 62.300 0.049 0.000 1.035 198 V CB -0.803 31.227 31.823 0.344 0.000 0.658 198 V HN 0.159 nan 8.190 nan 0.000 0.452 199 A N 0.706 123.288 122.820 -0.397 0.000 1.883 199 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 199 A C 2.082 179.426 177.584 -0.399 0.000 1.186 199 A CA 2.319 53.838 52.037 -0.863 0.000 0.624 199 A CB -0.743 17.678 19.000 -0.966 0.000 0.822 199 A HN 0.585 nan 8.150 nan 0.000 0.444 200 N N -0.411 118.146 118.700 -0.237 0.000 2.120 200 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 200 N C 1.551 177.019 175.510 -0.070 0.000 1.024 200 N CA 1.368 54.349 53.050 -0.115 0.000 0.852 200 N CB -0.563 37.867 38.487 -0.096 0.000 1.003 200 N HN 0.381 nan 8.380 nan 0.000 0.424 201 L N 1.290 122.460 121.223 -0.089 0.000 2.027 201 L HA 0.034 4.374 4.340 -0.000 0.000 0.206 201 L C 1.987 178.815 176.870 -0.070 0.000 1.074 201 L CA 1.197 55.995 54.840 -0.070 0.000 0.745 201 L CB -0.593 41.442 42.059 -0.040 0.000 0.898 201 L HN 0.104 nan 8.230 nan 0.000 0.433 202 I N -1.244 119.296 120.570 -0.050 0.000 2.226 202 I HA -0.347 3.823 4.170 -0.000 0.000 0.245 202 I C 2.578 178.721 176.117 0.043 0.000 1.100 202 I CA 1.612 62.943 61.300 0.051 0.000 1.374 202 I CB -0.610 37.397 38.000 0.012 0.000 1.057 202 I HN 0.452 nan 8.210 nan 0.000 0.413 203 H N 1.042 120.051 119.070 -0.102 0.000 2.389 203 H HA -0.219 4.337 4.556 -0.000 0.000 0.299 203 H C 2.232 177.504 175.328 -0.094 0.000 1.081 203 H CA 1.932 57.931 56.048 -0.083 0.000 1.345 203 H CB 0.158 29.850 29.762 -0.116 0.000 1.393 203 H HN 0.439 nan 8.280 nan 0.000 0.520 204 Q N 0.821 120.522 119.800 -0.165 0.000 2.119 204 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 204 Q C 1.951 177.775 176.000 -0.292 0.000 0.972 204 Q CA 1.351 57.022 55.803 -0.220 0.000 0.847 204 Q CB 0.194 28.857 28.738 -0.125 0.000 0.903 204 Q HN 0.391 nan 8.270 nan 0.000 0.433 205 K N -1.123 119.042 120.400 -0.392 0.000 2.137 205 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 205 K C 0.845 176.944 176.600 -0.834 0.000 1.052 205 K CA 1.116 56.971 56.287 -0.720 0.000 0.961 205 K CB 0.309 32.126 32.500 -1.138 0.000 0.741 205 K HN 0.317 nan 8.250 nan 0.000 0.452 206 Y N -0.752 119.501 120.300 -0.079 0.000 2.499 206 Y HA 0.235 4.785 4.550 0.000 0.000 0.253 206 Y C 0.904 176.759 175.900 -0.075 0.000 1.105 206 Y CA -0.248 57.818 58.100 -0.057 0.000 1.240 206 Y CB 1.506 39.953 38.460 -0.020 0.000 1.289 206 Y HN 0.161 nan 8.280 nan 0.000 0.534 207 G N 1.492 110.254 108.800 -0.064 0.000 2.584 207 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.229 207 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.229 207 G C -0.666 174.296 174.900 0.102 0.000 1.320 207 G CA -0.853 44.182 45.100 -0.108 0.000 0.891 207 G HN 0.122 nan 8.290 nan 0.000 0.573 208 K N 0.426 120.915 120.400 0.148 0.000 2.270 208 K HA 0.523 4.843 4.320 -0.000 0.000 0.276 208 K C 0.947 177.620 176.600 0.121 0.000 1.023 208 K CA 0.337 56.728 56.287 0.173 0.000 0.955 208 K CB 0.814 33.392 32.500 0.131 0.000 0.975 208 K HN 0.666 nan 8.250 nan 0.000 0.471 209 I N -0.563 120.080 120.570 0.122 0.000 3.100 209 I HA 0.372 4.542 4.170 -0.000 0.000 0.312 209 I C 0.254 176.422 176.117 0.085 0.000 1.063 209 I CA -0.845 60.520 61.300 0.109 0.000 1.031 209 I CB 1.684 39.775 38.000 0.151 0.000 1.243 209 I HN 0.586 nan 8.210 nan 0.000 0.483 210 N N 2.093 120.833 118.700 0.067 0.000 2.143 210 N HA 0.314 5.054 4.740 -0.000 0.000 0.229 210 N C -0.750 174.780 175.510 0.033 0.000 1.294 210 N CA -0.217 52.860 53.050 0.044 0.000 0.883 210 N CB 0.638 39.142 38.487 0.028 0.000 1.148 210 N HN 0.743 nan 8.380 nan 0.000 0.511 211 M N 0.899 120.527 119.600 0.045 0.000 2.378 211 M HA 0.436 4.916 4.480 -0.000 0.000 0.289 211 M C -2.059 174.262 176.300 0.034 0.000 1.136 211 M CA -0.810 54.503 55.300 0.021 0.000 0.917 211 M CB 3.140 35.742 32.600 0.002 0.000 1.669 211 M HN -0.005 nan 8.290 nan 0.000 0.461 212 L N 3.446 124.666 121.223 -0.005 0.000 2.470 212 L HA 0.793 5.133 4.340 -0.000 0.000 0.268 212 L C -1.826 174.991 176.870 -0.088 0.000 0.964 212 L CA -0.489 54.327 54.840 -0.040 0.000 0.839 212 L CB 2.214 44.247 42.059 -0.042 0.000 1.276 212 L HN 0.516 nan 8.230 nan 0.000 0.403 213 V N 4.541 124.359 119.914 -0.160 0.000 2.444 213 V HA 0.393 4.513 4.120 -0.000 0.000 0.294 213 V C -0.708 175.265 176.094 -0.203 0.000 1.022 213 V CA -0.604 61.601 62.300 -0.158 0.000 0.850 213 V CB 1.400 33.123 31.823 -0.166 0.000 0.992 213 V HN 0.762 nan 8.190 nan 0.000 0.426 214 H N 3.777 122.726 119.070 -0.201 0.000 2.597 214 H HA 0.434 4.990 4.556 -0.000 0.000 0.303 214 H C -0.384 174.860 175.328 -0.139 0.000 1.057 214 H CA 0.043 55.985 56.048 -0.176 0.000 1.261 214 H CB 1.605 31.298 29.762 -0.116 0.000 1.397 214 H HN 0.607 nan 8.280 nan 0.000 0.461 215 S N 6.896 122.440 115.700 -0.260 0.000 2.327 215 S HA 0.321 4.791 4.470 -0.000 0.000 0.203 215 S C -1.199 173.287 174.600 -0.190 0.000 1.326 215 S CA -0.685 57.430 58.200 -0.142 0.000 1.248 215 S CB -1.000 62.123 63.200 -0.128 0.000 1.199 215 S HN 0.626 nan 8.310 nan 0.000 0.422 216 L N -0.434 120.631 121.223 -0.264 0.000 2.469 216 L HA 1.128 5.468 4.340 -0.000 0.000 0.256 216 L C -0.876 175.918 176.870 -0.126 0.000 1.006 216 L CA -0.894 53.800 54.840 -0.243 0.000 0.832 216 L CB 1.419 43.282 42.059 -0.327 0.000 1.421 216 L HN 0.139 nan 8.230 nan 0.000 0.410 217 A N 1.195 123.931 122.820 -0.141 0.000 2.608 217 A HA 0.843 5.163 4.320 -0.000 0.000 0.292 217 A C -1.703 175.766 177.584 -0.193 0.000 1.066 217 A CA -0.437 51.541 52.037 -0.099 0.000 0.676 217 A CB 1.580 20.562 19.000 -0.031 0.000 1.277 217 A HN 0.995 nan 8.150 nan 0.000 0.413 218 N N -1.122 117.470 118.700 -0.180 0.000 2.598 218 N HA 0.669 5.409 4.740 -0.000 0.000 0.263 218 N C -1.355 174.058 175.510 -0.161 0.000 1.254 218 N CA 0.059 52.981 53.050 -0.213 0.000 0.863 218 N CB 2.025 40.330 38.487 -0.303 0.000 1.586 218 N HN 1.510 nan 8.380 nan 0.000 0.491 219 A N 1.706 124.436 122.820 -0.149 0.000 2.513 219 A HA 0.232 4.552 4.320 -0.000 0.000 0.285 219 A C 0.184 177.710 177.584 -0.097 0.000 1.047 219 A CA -0.696 51.263 52.037 -0.130 0.000 0.864 219 A CB 0.794 19.689 19.000 -0.174 0.000 1.373 219 A HN 0.827 nan 8.150 nan 0.000 0.403 220 K N 1.040 121.404 120.400 -0.060 0.000 2.283 220 K HA -0.017 4.303 4.320 -0.000 0.000 0.202 220 K C 0.262 176.843 176.600 -0.032 0.000 1.048 220 K CA 1.753 58.022 56.287 -0.029 0.000 0.948 220 K CB 0.261 32.759 32.500 -0.002 0.000 0.742 220 K HN 0.629 nan 8.250 nan 0.000 0.458 221 E N 1.117 121.290 120.200 -0.044 0.000 2.585 221 E HA 0.038 4.388 4.350 -0.000 0.000 0.206 221 E C 0.872 177.429 176.600 -0.072 0.000 1.007 221 E CA -0.225 56.152 56.400 -0.040 0.000 1.028 221 E CB 0.954 30.646 29.700 -0.013 0.000 1.087 221 E HN 0.068 nan 8.360 nan 0.000 0.455 222 V N 2.258 122.105 119.914 -0.111 0.000 2.546 222 V HA -0.294 3.826 4.120 -0.000 0.000 0.254 222 V C 2.214 178.217 176.094 -0.153 0.000 1.076 222 V CA 2.160 64.356 62.300 -0.173 0.000 1.087 222 V CB -0.106 31.581 31.823 -0.226 0.000 0.674 222 V HN 0.449 nan 8.190 nan 0.000 0.470 223 Q N -0.124 119.615 119.800 -0.102 0.000 2.482 223 Q HA -0.005 4.335 4.340 -0.000 0.000 0.209 223 Q C 0.622 176.591 176.000 -0.052 0.000 0.961 223 Q CA 0.560 56.316 55.803 -0.078 0.000 0.945 223 Q CB -0.180 28.528 28.738 -0.051 0.000 1.012 223 Q HN 0.550 nan 8.270 nan 0.000 0.515 224 K N 2.297 122.669 120.400 -0.047 0.000 2.123 224 K HA 0.186 4.506 4.320 -0.000 0.000 0.259 224 K C -0.695 175.893 176.600 -0.020 0.000 0.960 224 K CA -0.674 55.598 56.287 -0.024 0.000 0.872 224 K CB 1.060 33.552 32.500 -0.012 0.000 1.079 224 K HN 0.111 nan 8.250 nan 0.000 0.440 225 D N 1.338 121.736 120.400 -0.004 0.000 2.357 225 D HA -0.072 4.568 4.640 -0.000 0.000 0.242 225 D C 1.012 177.324 176.300 0.021 0.000 1.153 225 D CA -0.496 53.510 54.000 0.010 0.000 0.918 225 D CB 0.603 41.414 40.800 0.017 0.000 1.181 225 D HN 0.257 nan 8.370 nan 0.000 0.435 226 L N 1.067 122.313 121.223 0.038 0.000 2.043 226 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 226 L C 2.022 178.916 176.870 0.040 0.000 1.075 226 L CA 1.600 56.477 54.840 0.061 0.000 0.752 226 L CB -0.632 41.476 42.059 0.081 0.000 0.891 226 L HN 0.668 nan 8.230 nan 0.000 0.432 227 L N -0.628 120.609 121.223 0.023 0.000 2.131 227 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 227 L C 1.254 178.125 176.870 0.001 0.000 1.092 227 L CA 1.225 56.069 54.840 0.007 0.000 0.759 227 L CB -0.338 41.725 42.059 0.006 0.000 0.903 227 L HN 0.475 nan 8.230 nan 0.000 0.435 228 N N -0.879 117.825 118.700 0.007 0.000 2.270 228 N HA 0.041 4.781 4.740 -0.000 0.000 0.198 228 N C 0.004 175.520 175.510 0.009 0.000 1.117 228 N CA 0.122 53.175 53.050 0.004 0.000 0.845 228 N CB 0.401 38.890 38.487 0.004 0.000 0.980 228 N HN 0.122 nan 8.380 nan 0.000 0.486 229 T N 1.014 115.580 114.554 0.021 0.000 2.832 229 T HA 0.170 4.520 4.350 -0.000 0.000 0.296 229 T C 0.857 175.576 174.700 0.032 0.000 0.968 229 T CA -0.360 61.764 62.100 0.041 0.000 1.107 229 T CB 1.097 70.019 68.868 0.091 0.000 0.916 229 T HN 0.182 nan 8.240 nan 0.000 0.517 230 S N 3.187 118.907 115.700 0.034 0.000 2.632 230 S HA 0.291 4.761 4.470 -0.000 0.000 0.267 230 S C 1.402 176.028 174.600 0.044 0.000 1.276 230 S CA -0.865 57.349 58.200 0.023 0.000 0.998 230 S CB 1.031 64.242 63.200 0.019 0.000 0.953 230 S HN 0.768 nan 8.310 nan 0.000 0.547 231 R N 0.974 121.485 120.500 0.018 0.000 2.083 231 R HA -0.109 4.231 4.340 -0.000 0.000 0.237 231 R C 2.594 178.942 176.300 0.080 0.000 1.137 231 R CA 1.972 58.090 56.100 0.030 0.000 0.951 231 R CB -1.120 29.179 30.300 -0.002 0.000 0.851 231 R HN 0.830 nan 8.270 nan 0.000 0.434 232 K N 0.019 120.450 120.400 0.051 0.000 2.057 232 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 232 K C 2.151 178.783 176.600 0.054 0.000 1.049 232 K CA 1.633 57.948 56.287 0.047 0.000 0.931 232 K CB -1.638 30.878 32.500 0.028 0.000 0.714 232 K HN 0.577 nan 8.250 nan 0.000 0.440 233 G N -0.710 108.125 108.800 0.058 0.000 2.421 233 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 233 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 233 G C 1.715 176.656 174.900 0.069 0.000 1.171 233 G CA 1.209 46.338 45.100 0.048 0.000 0.775 233 G HN 0.660 nan 8.290 nan 0.000 0.543 234 Y N 1.035 121.321 120.300 -0.023 0.000 2.145 234 Y HA -0.013 4.537 4.550 -0.000 0.000 0.286 234 Y C 2.609 178.499 175.900 -0.016 0.000 1.145 234 Y CA 1.425 59.512 58.100 -0.021 0.000 1.148 234 Y CB -0.163 38.289 38.460 -0.014 0.000 0.981 234 Y HN 0.096 nan 8.280 nan 0.000 0.507 235 L N -0.096 121.228 121.223 0.169 0.000 2.141 235 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 235 L C 2.105 178.965 176.870 -0.017 0.000 1.094 235 L CA 1.629 56.512 54.840 0.071 0.000 0.763 235 L CB -0.617 41.501 42.059 0.098 0.000 0.908 235 L HN 0.263 nan 8.230 nan 0.000 0.437 236 D N 0.241 120.632 120.400 -0.016 0.000 2.104 236 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 236 D C 2.196 178.450 176.300 -0.077 0.000 0.994 236 D CA 1.481 55.457 54.000 -0.040 0.000 0.830 236 D CB 0.135 40.918 40.800 -0.028 0.000 0.959 236 D HN 0.240 nan 8.370 nan 0.000 0.452 237 A N 0.460 123.210 122.820 -0.116 0.000 1.873 237 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 237 A C 2.264 179.761 177.584 -0.145 0.000 1.193 237 A CA 1.292 53.235 52.037 -0.157 0.000 0.629 237 A CB -0.918 17.946 19.000 -0.226 0.000 0.826 237 A HN 0.369 nan 8.150 nan 0.000 0.447 238 L N -0.273 120.837 121.223 -0.188 0.000 2.083 238 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 238 L C 2.855 179.722 176.870 -0.005 0.000 1.083 238 L CA 2.201 56.970 54.840 -0.118 0.000 0.752 238 L CB -1.402 40.568 42.059 -0.149 0.000 0.899 238 L HN 0.568 nan 8.230 nan 0.000 0.433 239 S N -0.501 115.195 115.700 -0.006 0.000 2.355 239 S HA -0.142 4.328 4.470 -0.000 0.000 0.222 239 S C 1.953 176.596 174.600 0.070 0.000 1.031 239 S CA 1.051 59.280 58.200 0.048 0.000 0.993 239 S CB 0.153 63.346 63.200 -0.011 0.000 0.859 239 S HN 0.269 nan 8.310 nan 0.000 0.453 240 K N 1.111 121.509 120.400 -0.004 0.000 2.167 240 K HA 0.236 4.556 4.320 -0.000 0.000 0.203 240 K C 2.194 178.806 176.600 0.020 0.000 1.052 240 K CA 1.020 57.292 56.287 -0.026 0.000 0.956 240 K CB -0.718 31.720 32.500 -0.103 0.000 0.735 240 K HN 0.362 nan 8.250 nan 0.000 0.451 241 S N 0.010 115.721 115.700 0.018 0.000 2.497 241 S HA 0.119 4.589 4.470 -0.000 0.000 0.218 241 S C 1.645 176.286 174.600 0.068 0.000 1.023 241 S CA 0.207 58.440 58.200 0.055 0.000 0.913 241 S CB 0.467 63.664 63.200 -0.004 0.000 0.800 241 S HN 0.144 nan 8.310 nan 0.000 0.505 242 S N -0.162 115.562 115.700 0.040 0.000 3.148 242 S HA 0.209 4.679 4.470 -0.000 0.000 0.246 242 S C 1.357 175.966 174.600 0.015 0.000 1.041 242 S CA -0.270 57.929 58.200 -0.000 0.000 0.813 242 S CB -0.647 62.559 63.200 0.009 0.000 0.813 242 S HN 0.448 nan 8.310 nan 0.000 0.546 243 Y N 3.972 124.273 120.300 0.001 0.000 2.256 243 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 243 Y C 2.554 178.494 175.900 0.066 0.000 1.155 243 Y CA 1.534 59.649 58.100 0.025 0.000 1.203 243 Y CB -0.582 37.894 38.460 0.027 0.000 0.980 243 Y HN 0.389 nan 8.280 nan 0.000 0.530 244 S N 0.022 115.757 115.700 0.057 0.000 2.402 244 S HA -0.247 4.223 4.470 -0.000 0.000 0.233 244 S C 2.093 176.738 174.600 0.075 0.000 1.030 244 S CA 1.464 59.731 58.200 0.111 0.000 1.003 244 S CB -1.046 62.306 63.200 0.253 0.000 0.813 244 S HN 0.611 nan 8.310 nan 0.000 0.477 245 L N 0.898 122.063 121.223 -0.096 0.000 2.027 245 L HA 0.012 4.352 4.340 -0.000 0.000 0.206 245 L C 2.439 179.203 176.870 -0.177 0.000 1.074 245 L CA 1.637 56.334 54.840 -0.239 0.000 0.745 245 L CB -0.483 41.281 42.059 -0.492 0.000 0.898 245 L HN 0.352 nan 8.230 nan 0.000 0.433 246 I N -0.656 119.744 120.570 -0.283 0.000 2.163 246 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 246 I C 2.820 178.766 176.117 -0.286 0.000 1.085 246 I CA 1.590 62.711 61.300 -0.298 0.000 1.347 246 I CB -0.447 37.326 38.000 -0.378 0.000 1.044 246 I HN 0.267 nan 8.210 nan 0.000 0.408 247 S N 0.845 116.279 115.700 -0.443 0.000 2.368 247 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 247 S C 2.124 176.859 174.600 0.225 0.000 1.030 247 S CA 1.166 59.321 58.200 -0.075 0.000 0.999 247 S CB -0.328 62.902 63.200 0.050 0.000 0.844 247 S HN 0.343 nan 8.310 nan 0.000 0.459 248 L N 0.840 122.192 121.223 0.215 0.000 2.013 248 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 248 L C 2.637 179.664 176.870 0.263 0.000 1.073 248 L CA 1.949 56.971 54.840 0.303 0.000 0.753 248 L CB -0.817 41.345 42.059 0.172 0.000 0.890 248 L HN 0.515 nan 8.230 nan 0.000 0.432 249 C N -0.577 118.781 119.300 0.097 0.000 2.432 249 C HA -0.189 4.271 4.460 -0.000 0.000 0.277 249 C C 2.831 177.842 174.990 0.034 0.000 1.249 249 C CA 0.968 60.020 59.018 0.056 0.000 1.725 249 C CB -0.806 26.930 27.740 -0.006 0.000 2.028 249 C HN 0.483 nan 8.230 nan 0.000 0.477 250 K N -0.208 120.171 120.400 -0.035 0.000 2.032 250 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 250 K C 1.774 178.243 176.600 -0.219 0.000 1.048 250 K CA 1.957 58.136 56.287 -0.180 0.000 0.927 250 K CB -0.366 31.944 32.500 -0.316 0.000 0.712 250 K HN 0.643 nan 8.250 nan 0.000 0.441 251 Y N -1.085 119.275 120.300 0.100 0.000 2.365 251 Y HA -0.009 4.541 4.550 -0.000 0.000 0.293 251 Y C 1.864 177.742 175.900 -0.036 0.000 1.119 251 Y CA 0.569 58.696 58.100 0.045 0.000 1.203 251 Y CB 0.058 38.574 38.460 0.093 0.000 1.026 251 Y HN -0.012 nan 8.280 nan 0.000 0.549 252 F N -1.046 118.960 119.950 0.093 0.000 2.512 252 F HA -0.117 4.410 4.527 0.000 0.000 0.296 252 F C 2.243 177.999 175.800 -0.074 0.000 1.110 252 F CA 0.581 58.593 58.000 0.020 0.000 1.446 252 F CB -0.267 38.766 39.000 0.055 0.000 1.092 252 F HN -0.091 nan 8.300 nan 0.000 0.554 253 V N -1.780 118.127 119.914 -0.010 0.000 2.490 253 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 253 V C 1.937 177.877 176.094 -0.257 0.000 1.061 253 V CA 1.907 64.077 62.300 -0.216 0.000 1.064 253 V CB -0.868 30.654 31.823 -0.501 0.000 0.670 253 V HN 0.311 nan 8.190 nan 0.000 0.461 254 N N 1.820 120.394 118.700 -0.210 0.000 2.272 254 N HA -0.082 4.658 4.740 -0.000 0.000 0.185 254 N C 1.591 176.963 175.510 -0.230 0.000 1.014 254 N CA 2.260 55.189 53.050 -0.201 0.000 0.870 254 N CB -0.283 38.098 38.487 -0.177 0.000 0.975 254 N HN 0.886 nan 8.380 nan 0.000 0.433 255 I N -3.271 117.175 120.570 -0.208 0.000 3.927 255 I HA 0.320 4.490 4.170 -0.000 0.000 0.332 255 I C -0.014 176.094 176.117 -0.014 0.000 1.485 255 I CA -0.184 61.011 61.300 -0.175 0.000 1.131 255 I CB 0.087 37.957 38.000 -0.216 0.000 1.092 255 I HN -0.206 nan 8.210 nan 0.000 0.410 256 M N 1.248 120.833 119.600 -0.024 0.000 2.578 256 M HA 0.498 4.978 4.480 -0.000 0.000 0.321 256 M C -0.292 176.012 176.300 0.008 0.000 1.182 256 M CA -0.583 54.728 55.300 0.018 0.000 0.965 256 M CB 2.225 34.836 32.600 0.018 0.000 1.694 256 M HN 0.007 nan 8.290 nan 0.000 0.461 257 K N 1.490 121.907 120.400 0.029 0.000 2.126 257 K HA 0.390 4.710 4.320 -0.000 0.000 0.257 257 K C -2.455 174.163 176.600 0.030 0.000 1.007 257 K CA -1.537 54.768 56.287 0.030 0.000 0.928 257 K CB -0.002 32.518 32.500 0.034 0.000 1.013 257 K HN 0.243 nan 8.250 nan 0.000 0.473 258 P HA -0.068 nan 4.420 nan 0.000 0.268 258 P C -0.797 176.523 177.300 0.032 0.000 1.208 258 P CA 0.429 63.559 63.100 0.049 0.000 0.777 258 P CB 0.419 32.147 31.700 0.047 0.000 0.875 259 Q N -2.015 117.803 119.800 0.030 0.000 2.460 259 Q HA -0.164 4.176 4.340 -0.000 0.000 0.248 259 Q C -0.100 175.902 176.000 0.004 0.000 0.847 259 Q CA 0.496 56.306 55.803 0.012 0.000 1.214 259 Q CB -2.150 26.591 28.738 0.006 0.000 1.523 259 Q HN 0.421 nan 8.270 nan 0.000 0.602 260 S N -0.289 115.418 115.700 0.012 0.000 2.608 260 S HA 0.495 4.965 4.470 -0.000 0.000 0.261 260 S C 0.054 174.650 174.600 -0.006 0.000 1.314 260 S CA -0.213 57.990 58.200 0.006 0.000 0.992 260 S CB 1.745 64.955 63.200 0.016 0.000 0.935 260 S HN 0.309 nan 8.310 nan 0.000 0.564 261 S N 0.117 115.808 115.700 -0.014 0.000 2.540 261 S HA 0.718 5.188 4.470 -0.000 0.000 0.275 261 S C -1.379 173.205 174.600 -0.028 0.000 1.123 261 S CA -0.719 57.462 58.200 -0.030 0.000 0.907 261 S CB 0.384 63.548 63.200 -0.059 0.000 1.081 261 S HN 0.530 nan 8.310 nan 0.000 0.476 262 I N 4.527 125.077 120.570 -0.032 0.000 2.545 262 I HA 0.607 4.777 4.170 -0.000 0.000 0.292 262 I C -0.689 175.400 176.117 -0.046 0.000 1.040 262 I CA -0.936 60.343 61.300 -0.036 0.000 1.068 262 I CB 1.950 39.934 38.000 -0.028 0.000 1.251 262 I HN 0.706 nan 8.210 nan 0.000 0.424 263 I N 2.061 122.601 120.570 -0.050 0.000 2.934 263 I HA 0.860 5.030 4.170 -0.000 0.000 0.306 263 I C -0.308 175.785 176.117 -0.041 0.000 1.110 263 I CA -0.324 60.945 61.300 -0.052 0.000 1.019 263 I CB 2.367 40.334 38.000 -0.055 0.000 1.227 263 I HN 0.599 nan 8.210 nan 0.000 0.434 264 S N 3.850 119.522 115.700 -0.047 0.000 2.740 264 S HA 0.824 5.294 4.470 -0.000 0.000 0.300 264 S C -0.990 173.592 174.600 -0.029 0.000 1.147 264 S CA -0.942 57.250 58.200 -0.013 0.000 0.871 264 S CB 1.665 64.803 63.200 -0.103 0.000 1.173 264 S HN 0.707 nan 8.310 nan 0.000 0.510 265 L N 0.817 122.046 121.223 0.010 0.000 2.365 265 L HA 0.744 5.084 4.340 -0.000 0.000 0.273 265 L C 0.097 176.972 176.870 0.008 0.000 1.000 265 L CA -0.325 54.497 54.840 -0.030 0.000 0.819 265 L CB 2.205 44.246 42.059 -0.030 0.000 1.284 265 L HN 0.918 nan 8.230 nan 0.000 0.418 266 T N 0.572 115.115 114.554 -0.018 0.000 2.773 266 T HA 0.625 4.974 4.350 -0.000 0.000 0.278 266 T C -1.931 172.834 174.700 0.109 0.000 1.011 266 T CA -0.308 61.813 62.100 0.036 0.000 1.014 266 T CB 1.559 70.413 68.868 -0.024 0.000 1.293 266 T HN 0.399 nan 8.240 nan 0.000 0.554 267 Y N -0.106 120.170 120.300 -0.040 0.000 2.544 267 Y HA 0.436 4.986 4.550 -0.000 0.000 0.342 267 Y C 0.527 176.417 175.900 -0.016 0.000 1.062 267 Y CA -0.975 57.089 58.100 -0.059 0.000 1.023 267 Y CB 1.464 39.833 38.460 -0.152 0.000 1.308 267 Y HN 0.896 nan 8.280 nan 0.000 0.457 268 H N 3.548 122.199 119.070 -0.698 0.000 2.543 268 H HA 0.047 4.603 4.556 -0.000 0.000 0.286 268 H C 1.655 176.719 175.328 -0.440 0.000 1.037 268 H CA 1.586 57.396 56.048 -0.396 0.000 1.250 268 H CB 0.112 29.751 29.762 -0.204 0.000 1.373 268 H HN 0.724 nan 8.280 nan 0.000 0.580 269 A N -0.227 122.153 122.820 -0.734 0.000 2.076 269 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 269 A C 2.561 180.062 177.584 -0.140 0.000 1.160 269 A CA 1.549 53.365 52.037 -0.369 0.000 0.653 269 A CB -0.821 17.989 19.000 -0.316 0.000 0.801 269 A HN 0.642 nan 8.150 nan 0.000 0.455 270 S N -1.129 114.507 115.700 -0.106 0.000 2.399 270 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 270 S C 1.732 176.286 174.600 -0.076 0.000 1.022 270 S CA 1.390 59.574 58.200 -0.026 0.000 0.983 270 S CB -0.186 63.017 63.200 0.004 0.000 0.803 270 S HN 0.592 nan 8.310 nan 0.000 0.480 271 Q N 0.300 119.983 119.800 -0.196 0.000 2.423 271 Q HA 0.389 4.729 4.340 -0.000 0.000 0.231 271 Q C -0.013 175.820 176.000 -0.277 0.000 0.894 271 Q CA 0.721 56.398 55.803 -0.210 0.000 0.938 271 Q CB 0.319 28.946 28.738 -0.184 0.000 1.079 271 Q HN 0.438 nan 8.270 nan 0.000 0.552 272 K N 0.580 120.728 120.400 -0.420 0.000 2.435 272 K HA 0.435 4.755 4.320 -0.000 0.000 0.251 272 K C -0.683 175.817 176.600 -0.166 0.000 0.954 272 K CA -0.860 55.263 56.287 -0.274 0.000 0.820 272 K CB 2.821 35.136 32.500 -0.308 0.000 1.292 272 K HN -0.220 nan 8.250 nan 0.000 0.436 273 V N 1.970 121.847 119.914 -0.062 0.000 2.479 273 V HA 0.113 4.233 4.120 -0.000 0.000 0.281 273 V C 0.053 176.161 176.094 0.024 0.000 1.031 273 V CA -0.510 61.789 62.300 -0.002 0.000 1.038 273 V CB 0.896 32.732 31.823 0.022 0.000 0.981 273 V HN 0.360 nan 8.190 nan 0.000 0.478 274 V N 7.963 127.926 119.914 0.082 0.000 2.304 274 V HA 0.309 4.429 4.120 -0.000 0.000 0.278 274 V C -2.234 174.004 176.094 0.240 0.000 1.018 274 V CA -1.736 60.671 62.300 0.178 0.000 0.814 274 V CB 1.359 33.340 31.823 0.263 0.000 1.021 274 V HN 0.772 nan 8.190 nan 0.000 0.440 275 P HA 0.362 nan 4.420 nan 0.000 0.268 275 P C 1.059 178.509 177.300 0.250 0.000 1.204 275 P CA 1.103 64.296 63.100 0.155 0.000 0.768 275 P CB 0.980 32.730 31.700 0.084 0.000 0.842 276 G N 1.908 110.812 108.800 0.173 0.000 2.313 276 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.215 276 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.215 276 G C -0.061 174.791 174.900 -0.080 0.000 1.023 276 G CA -0.422 44.748 45.100 0.115 0.000 0.626 276 G HN 0.520 nan 8.290 nan 0.000 0.503 277 Y N 3.653 123.923 120.300 -0.050 0.000 2.667 277 Y HA 0.541 5.091 4.550 -0.000 0.000 0.340 277 Y C 1.161 177.035 175.900 -0.044 0.000 1.303 277 Y CA 0.055 58.102 58.100 -0.089 0.000 1.769 277 Y CB -0.227 38.315 38.460 0.136 0.000 1.804 277 Y HN 0.411 nan 8.280 nan 0.000 0.451 278 G N 0.439 109.123 108.800 -0.193 0.000 2.531 278 G HA2 0.432 4.392 3.960 -0.000 0.000 0.281 278 G HA3 0.432 4.392 3.960 -0.000 0.000 0.281 278 G C 0.784 175.583 174.900 -0.169 0.000 1.382 278 G CA -0.438 44.588 45.100 -0.122 0.000 1.045 278 G HN 0.971 nan 8.290 nan 0.000 0.533 279 G N -2.246 106.505 108.800 -0.082 0.000 2.166 279 G HA2 0.208 4.168 3.960 -0.000 0.000 0.260 279 G HA3 0.208 4.168 3.960 -0.000 0.000 0.260 279 G C 1.479 176.339 174.900 -0.066 0.000 0.986 279 G CA 1.238 46.297 45.100 -0.068 0.000 0.683 279 G HN 2.543 nan 8.290 nan 0.000 0.527 280 G N -1.577 107.195 108.800 -0.046 0.000 2.157 280 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 280 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 280 G C 1.228 176.010 174.900 -0.196 0.000 0.979 280 G CA 1.058 46.090 45.100 -0.114 0.000 0.650 280 G HN 0.646 nan 8.290 nan 0.000 0.529 281 M N 1.553 121.016 119.600 -0.228 0.000 2.149 281 M HA -0.091 4.389 4.480 -0.000 0.000 0.261 281 M C 2.860 179.177 176.300 0.028 0.000 1.064 281 M CA 2.378 57.514 55.300 -0.274 0.000 1.102 281 M CB -1.317 30.816 32.600 -0.778 0.000 1.369 281 M HN 0.755 nan 8.290 nan 0.000 0.408 282 S N -0.142 115.646 115.700 0.146 0.000 2.356 282 S HA -0.105 4.365 4.470 -0.000 0.000 0.223 282 S C 2.031 176.714 174.600 0.139 0.000 1.032 282 S CA 1.651 60.034 58.200 0.306 0.000 1.005 282 S CB -0.740 62.624 63.200 0.273 0.000 0.867 282 S HN 0.450 nan 8.310 nan 0.000 0.449 283 S N 3.046 118.782 115.700 0.060 0.000 2.370 283 S HA 0.028 4.498 4.470 -0.000 0.000 0.226 283 S C 2.340 176.918 174.600 -0.036 0.000 1.033 283 S CA 1.116 59.325 58.200 0.015 0.000 1.011 283 S CB -1.008 62.166 63.200 -0.044 0.000 0.852 283 S HN 0.805 nan 8.310 nan 0.000 0.457 284 A N 1.994 124.762 122.820 -0.086 0.000 1.933 284 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 284 A C 2.097 179.685 177.584 0.007 0.000 1.175 284 A CA 1.249 53.244 52.037 -0.070 0.000 0.628 284 A CB -0.313 18.633 19.000 -0.088 0.000 0.814 284 A HN 0.219 nan 8.150 nan 0.000 0.444 285 K N -0.049 120.393 120.400 0.069 0.000 2.155 285 K HA 0.080 4.400 4.320 -0.000 0.000 0.203 285 K C 2.199 178.827 176.600 0.047 0.000 1.052 285 K CA 1.210 57.550 56.287 0.089 0.000 0.948 285 K CB -0.841 31.767 32.500 0.181 0.000 0.728 285 K HN 0.441 nan 8.250 nan 0.000 0.448 286 A N 1.423 124.271 122.820 0.047 0.000 1.902 286 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 286 A C 2.393 179.992 177.584 0.024 0.000 1.181 286 A CA 2.045 54.101 52.037 0.032 0.000 0.623 286 A CB -0.554 18.469 19.000 0.039 0.000 0.818 286 A HN 0.276 nan 8.150 nan 0.000 0.443 287 A N -0.645 122.187 122.820 0.020 0.000 1.898 287 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 287 A C 2.114 179.701 177.584 0.004 0.000 1.181 287 A CA 1.582 53.630 52.037 0.018 0.000 0.620 287 A CB -0.615 18.395 19.000 0.017 0.000 0.819 287 A HN 0.598 nan 8.150 nan 0.000 0.442 288 L N 0.222 121.439 121.223 -0.010 0.000 2.012 288 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 288 L C 2.226 179.076 176.870 -0.034 0.000 1.073 288 L CA 2.482 57.298 54.840 -0.040 0.000 0.748 288 L CB -0.548 41.481 42.059 -0.050 0.000 0.891 288 L HN 0.531 nan 8.230 nan 0.000 0.431 289 E N -1.534 118.656 120.200 -0.016 0.000 2.106 289 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 289 E C 2.263 178.862 176.600 -0.002 0.000 0.984 289 E CA 1.206 57.598 56.400 -0.014 0.000 0.806 289 E CB -0.166 29.532 29.700 -0.004 0.000 0.750 289 E HN 0.523 nan 8.360 nan 0.000 0.458 290 S N 0.716 116.420 115.700 0.007 0.000 2.355 290 S HA -0.158 4.312 4.470 -0.000 0.000 0.222 290 S C 1.478 176.089 174.600 0.019 0.000 1.031 290 S CA 1.347 59.556 58.200 0.015 0.000 0.993 290 S CB -0.170 63.042 63.200 0.021 0.000 0.859 290 S HN 0.138 nan 8.310 nan 0.000 0.453 291 D N 0.874 121.283 120.400 0.015 0.000 2.144 291 D HA -0.056 4.584 4.640 -0.000 0.000 0.199 291 D C 2.013 178.322 176.300 0.015 0.000 0.984 291 D CA 1.373 55.385 54.000 0.021 0.000 0.834 291 D CB -0.960 39.839 40.800 -0.000 0.000 0.955 291 D HN 0.397 nan 8.370 nan 0.000 0.465 292 T N 0.790 115.339 114.554 -0.008 0.000 2.720 292 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 292 T C 2.000 176.710 174.700 0.016 0.000 1.037 292 T CA 1.069 63.163 62.100 -0.010 0.000 1.144 292 T CB 0.007 68.857 68.868 -0.029 0.000 0.864 292 T HN 0.184 nan 8.240 nan 0.000 0.444 293 R N 0.184 120.696 120.500 0.021 0.000 2.062 293 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 293 R C 2.568 178.900 176.300 0.054 0.000 1.136 293 R CA 1.127 57.244 56.100 0.029 0.000 0.948 293 R CB -0.758 29.551 30.300 0.015 0.000 0.845 293 R HN 0.232 nan 8.270 nan 0.000 0.430 294 V N 1.702 121.655 119.914 0.065 0.000 2.343 294 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 294 V C 2.334 178.552 176.094 0.207 0.000 1.051 294 V CA 1.645 64.015 62.300 0.116 0.000 1.036 294 V CB -0.452 31.454 31.823 0.139 0.000 0.654 294 V HN 0.283 nan 8.190 nan 0.000 0.451 295 L N 0.089 121.413 121.223 0.168 0.000 2.083 295 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 295 L C 2.730 179.677 176.870 0.128 0.000 1.083 295 L CA 1.453 56.394 54.840 0.170 0.000 0.752 295 L CB -0.799 41.310 42.059 0.083 0.000 0.899 295 L HN 0.363 nan 8.230 nan 0.000 0.433 296 A N -0.486 122.386 122.820 0.087 0.000 1.908 296 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 296 A C 2.194 179.816 177.584 0.062 0.000 1.181 296 A CA 1.743 53.818 52.037 0.062 0.000 0.627 296 A CB -0.917 18.111 19.000 0.046 0.000 0.818 296 A HN 0.510 nan 8.150 nan 0.000 0.445 297 Y N 0.098 120.358 120.300 -0.068 0.000 2.097 297 Y HA -0.304 4.246 4.550 -0.000 0.000 0.282 297 Y C 2.652 178.456 175.900 -0.160 0.000 1.152 297 Y CA 2.358 60.367 58.100 -0.152 0.000 1.136 297 Y CB -0.369 37.934 38.460 -0.262 0.000 0.975 297 Y HN 0.472 nan 8.280 nan 0.000 0.498 298 H N 0.134 119.157 119.070 -0.077 0.000 2.321 298 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 298 H C 2.381 177.651 175.328 -0.097 0.000 1.087 298 H CA 2.083 58.035 56.048 -0.160 0.000 1.319 298 H CB -0.571 29.206 29.762 0.026 0.000 1.379 298 H HN 0.404 nan 8.280 nan 0.000 0.501 299 L N -0.141 121.164 121.223 0.137 0.000 2.156 299 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 299 L C 2.805 179.733 176.870 0.098 0.000 1.095 299 L CA 0.880 55.842 54.840 0.203 0.000 0.770 299 L CB -0.533 41.617 42.059 0.152 0.000 0.914 299 L HN 0.269 nan 8.230 nan 0.000 0.439 300 G N -0.369 108.427 108.800 -0.007 0.000 2.404 300 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.214 300 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.214 300 G C 1.737 176.578 174.900 -0.099 0.000 1.189 300 G CA 0.099 45.177 45.100 -0.037 0.000 0.789 300 G HN 0.099 nan 8.290 nan 0.000 0.533 301 R N 0.778 121.149 120.500 -0.215 0.000 2.075 301 R HA 0.007 4.347 4.340 -0.000 0.000 0.232 301 R C 2.228 178.382 176.300 -0.242 0.000 1.126 301 R CA 1.076 57.023 56.100 -0.255 0.000 0.963 301 R CB -0.713 29.322 30.300 -0.442 0.000 0.858 301 R HN 0.349 nan 8.270 nan 0.000 0.435 302 N N -0.459 118.057 118.700 -0.308 0.000 2.290 302 N HA -0.067 4.673 4.740 -0.000 0.000 0.179 302 N C 1.073 176.226 175.510 -0.594 0.000 1.016 302 N CA 1.109 53.842 53.050 -0.528 0.000 0.871 302 N CB 0.037 38.047 38.487 -0.796 0.000 0.987 302 N HN 0.343 nan 8.380 nan 0.000 0.431 303 Y N -0.619 119.655 120.300 -0.044 0.000 2.499 303 Y HA 0.295 4.845 4.550 -0.000 0.000 0.253 303 Y C 0.402 176.287 175.900 -0.026 0.000 1.105 303 Y CA -0.577 57.507 58.100 -0.028 0.000 1.240 303 Y CB 0.395 38.844 38.460 -0.018 0.000 1.289 303 Y HN -0.117 nan 8.280 nan 0.000 0.534 304 N N 1.485 120.231 118.700 0.077 0.000 2.747 304 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 304 N C -0.760 174.784 175.510 0.056 0.000 1.107 304 N CA 0.584 53.659 53.050 0.042 0.000 0.707 304 N CB -1.089 37.414 38.487 0.027 0.000 1.054 304 N HN 0.378 nan 8.380 nan 0.000 0.555 305 I N 1.122 121.742 120.570 0.083 0.000 2.460 305 I HA 0.311 4.481 4.170 -0.000 0.000 0.298 305 I C 0.835 176.971 176.117 0.032 0.000 0.989 305 I CA -0.634 60.699 61.300 0.056 0.000 1.173 305 I CB 1.514 39.553 38.000 0.065 0.000 1.338 305 I HN -0.098 nan 8.210 nan 0.000 0.456 306 R N 5.548 126.052 120.500 0.006 0.000 2.598 306 R HA 0.734 5.074 4.340 -0.000 0.000 0.279 306 R C -0.895 175.398 176.300 -0.011 0.000 0.984 306 R CA -0.814 55.282 56.100 -0.007 0.000 0.999 306 R CB 2.332 32.614 30.300 -0.031 0.000 1.114 306 R HN 0.533 nan 8.270 nan 0.000 0.493 307 I N 1.424 121.988 120.570 -0.011 0.000 2.644 307 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 307 I C -1.510 174.592 176.117 -0.024 0.000 1.180 307 I CA -0.561 60.727 61.300 -0.019 0.000 1.040 307 I CB 1.747 39.741 38.000 -0.010 0.000 1.255 307 I HN 0.659 nan 8.210 nan 0.000 0.422 308 N N 3.494 122.172 118.700 -0.037 0.000 2.697 308 N HA 0.474 5.214 4.740 -0.000 0.000 0.272 308 N C -1.472 174.008 175.510 -0.051 0.000 1.381 308 N CA -0.527 52.501 53.050 -0.036 0.000 0.797 308 N CB 2.420 40.887 38.487 -0.034 0.000 1.523 308 N HN 0.466 nan 8.380 nan 0.000 0.518 309 T N 0.332 114.851 114.554 -0.058 0.000 2.912 309 T HA 0.607 4.957 4.350 -0.000 0.000 0.299 309 T C -1.035 173.602 174.700 -0.107 0.000 1.052 309 T CA -0.497 61.555 62.100 -0.080 0.000 0.996 309 T CB 0.624 69.442 68.868 -0.083 0.000 1.070 309 T HN 0.280 nan 8.240 nan 0.000 0.465 310 I N 3.471 123.967 120.570 -0.122 0.000 2.321 310 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 310 I C 0.470 176.456 176.117 -0.217 0.000 0.998 310 I CA -0.548 60.656 61.300 -0.160 0.000 1.227 310 I CB 1.774 39.683 38.000 -0.151 0.000 1.368 310 I HN 0.483 nan 8.210 nan 0.000 0.466 311 S N 5.973 121.469 115.700 -0.340 0.000 2.411 311 S HA 0.553 5.023 4.470 -0.000 0.000 0.304 311 S C 0.139 174.610 174.600 -0.215 0.000 1.098 311 S CA -0.637 57.331 58.200 -0.387 0.000 1.068 311 S CB 0.022 62.641 63.200 -0.967 0.000 1.032 311 S HN 0.644 nan 8.310 nan 0.000 0.511 312 A N 4.155 126.906 122.820 -0.115 0.000 2.302 312 A HA 0.739 5.059 4.320 -0.000 0.000 0.285 312 A C 0.909 178.587 177.584 0.157 0.000 1.105 312 A CA -0.234 51.749 52.037 -0.091 0.000 0.816 312 A CB 0.264 19.008 19.000 -0.427 0.000 1.067 312 A HN 0.859 nan 8.150 nan 0.000 0.489 313 G N 0.400 109.310 108.800 0.183 0.000 2.588 313 G HA2 0.531 4.491 3.960 -0.000 0.000 0.278 313 G HA3 0.531 4.491 3.960 -0.000 0.000 0.278 313 G C -2.461 172.603 174.900 0.274 0.000 1.307 313 G CA -1.161 44.095 45.100 0.260 0.000 1.016 313 G HN 0.620 nan 8.290 nan 0.000 0.503 314 P HA 0.330 nan 4.420 nan 0.000 0.276 314 P C -1.046 176.308 177.300 0.090 0.000 1.230 314 P CA -0.187 62.981 63.100 0.114 0.000 0.776 314 P CB 1.679 33.418 31.700 0.066 0.000 0.888 315 L N 2.195 123.425 121.223 0.010 0.000 2.431 315 L HA 0.429 4.769 4.340 -0.000 0.000 0.266 315 L C 0.116 176.920 176.870 -0.110 0.000 0.978 315 L CA -0.750 54.019 54.840 -0.118 0.000 0.822 315 L CB 2.206 43.991 42.059 -0.456 0.000 1.310 315 L HN 0.182 nan 8.230 nan 0.000 0.409 316 K N 2.966 123.315 120.400 -0.085 0.000 2.243 316 K HA 0.269 4.589 4.320 -0.000 0.000 0.232 316 K C -0.209 176.343 176.600 -0.080 0.000 1.237 316 K CA -0.006 56.250 56.287 -0.052 0.000 1.161 316 K CB -0.181 32.303 32.500 -0.028 0.000 1.505 316 K HN 0.759 nan 8.250 nan 0.000 0.271 317 S N 0.751 116.393 115.700 -0.097 0.000 2.707 317 S HA 0.202 4.672 4.470 -0.000 0.000 0.276 317 S C 1.199 175.769 174.600 -0.050 0.000 1.179 317 S CA -0.856 57.282 58.200 -0.103 0.000 0.992 317 S CB 1.648 64.767 63.200 -0.136 0.000 1.030 317 S HN 0.661 nan 8.310 nan 0.000 0.554 318 R N 0.346 120.822 120.500 -0.041 0.000 2.080 318 R HA -0.124 4.216 4.340 -0.000 0.000 0.236 318 R C 2.336 178.632 176.300 -0.007 0.000 1.137 318 R CA 1.775 57.868 56.100 -0.011 0.000 0.943 318 R CB -1.246 29.059 30.300 0.008 0.000 0.846 318 R HN 0.815 nan 8.270 nan 0.000 0.431 319 A N 0.775 123.582 122.820 -0.021 0.000 1.908 319 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 319 A C 2.444 180.018 177.584 -0.016 0.000 1.181 319 A CA 1.850 53.870 52.037 -0.029 0.000 0.627 319 A CB -1.033 17.937 19.000 -0.050 0.000 0.818 319 A HN 0.602 nan 8.150 nan 0.000 0.445 320 A N -1.544 121.277 122.820 0.002 0.000 1.986 320 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 320 A C 2.283 179.909 177.584 0.070 0.000 1.171 320 A CA 2.396 54.463 52.037 0.049 0.000 0.640 320 A CB -1.338 17.695 19.000 0.054 0.000 0.811 320 A HN 0.433 nan 8.150 nan 0.000 0.451 321 T N -0.487 114.092 114.554 0.042 0.000 2.881 321 T HA 0.003 4.353 4.350 -0.000 0.000 0.270 321 T C 1.902 176.624 174.700 0.037 0.000 1.068 321 T CA 1.456 63.585 62.100 0.049 0.000 1.131 321 T CB -0.334 68.552 68.868 0.030 0.000 0.871 321 T HN 0.590 nan 8.240 nan 0.000 0.479 322 A N 0.421 123.245 122.820 0.006 0.000 2.119 322 A HA 0.239 4.559 4.320 -0.000 0.000 0.217 322 A C 0.915 178.464 177.584 -0.058 0.000 1.153 322 A CA 0.272 52.297 52.037 -0.020 0.000 0.692 322 A CB -0.401 18.579 19.000 -0.033 0.000 0.799 322 A HN 0.568 nan 8.150 nan 0.000 0.458 323 I N 1.610 122.126 120.570 -0.090 0.000 2.529 323 I HA 0.102 4.272 4.170 -0.000 0.000 0.284 323 I C -0.194 175.857 176.117 -0.111 0.000 1.082 323 I CA -0.400 60.755 61.300 -0.242 0.000 1.406 323 I CB 0.382 38.015 38.000 -0.611 0.000 1.405 323 I HN 0.212 nan 8.210 nan 0.000 0.548 368 F N 2.056 122.055 119.950 0.081 0.000 2.126 368 F HA 0.092 4.619 4.527 -0.000 0.000 0.299 368 F C 1.661 177.553 175.800 0.153 0.000 1.096 368 F CA 1.332 59.397 58.000 0.109 0.000 1.255 368 F CB -0.102 38.945 39.000 0.080 0.000 0.997 368 F HN 0.241 nan 8.300 nan 0.000 0.479 369 I N 1.020 121.755 120.570 0.275 0.000 2.353 369 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 369 I C 1.947 178.084 176.117 0.034 0.000 1.119 369 I CA 1.530 62.904 61.300 0.123 0.000 1.417 369 I CB -0.806 37.300 38.000 0.177 0.000 1.078 369 I HN 0.157 nan 8.210 nan 0.000 0.421 370 D N -0.516 119.927 120.400 0.071 0.000 2.097 370 D HA -0.276 4.364 4.640 -0.000 0.000 0.195 370 D C 2.005 178.335 176.300 0.049 0.000 0.989 370 D CA 1.614 55.647 54.000 0.055 0.000 0.827 370 D CB -0.527 40.316 40.800 0.070 0.000 0.966 370 D HN 0.434 nan 8.370 nan 0.000 0.456 371 Y N 1.977 122.246 120.300 -0.052 0.000 2.097 371 Y HA -0.245 4.305 4.550 -0.000 0.000 0.282 371 Y C 2.393 178.255 175.900 -0.062 0.000 1.152 371 Y CA 1.980 60.045 58.100 -0.057 0.000 1.136 371 Y CB -0.436 37.961 38.460 -0.105 0.000 0.975 371 Y HN -0.050 nan 8.280 nan 0.000 0.498 372 A N 0.249 122.974 122.820 -0.157 0.000 1.908 372 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 372 A C 2.323 179.862 177.584 -0.075 0.000 1.181 372 A CA 2.045 53.974 52.037 -0.179 0.000 0.627 372 A CB -1.126 17.736 19.000 -0.230 0.000 0.818 372 A HN 0.602 nan 8.150 nan 0.000 0.445 373 I N -1.018 119.518 120.570 -0.056 0.000 2.252 373 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 373 I C 2.571 178.663 176.117 -0.042 0.000 1.102 373 I CA 1.632 62.920 61.300 -0.020 0.000 1.385 373 I CB -0.295 37.698 38.000 -0.012 0.000 1.064 373 I HN 0.501 nan 8.210 nan 0.000 0.414 374 E N 0.386 120.539 120.200 -0.079 0.000 2.077 374 E HA -0.293 4.057 4.350 -0.000 0.000 0.193 374 E C 2.232 178.752 176.600 -0.133 0.000 0.989 374 E CA 1.435 57.773 56.400 -0.104 0.000 0.800 374 E CB -0.137 29.506 29.700 -0.097 0.000 0.746 374 E HN 0.468 nan 8.360 nan 0.000 0.452 375 Y N 0.601 120.724 120.300 -0.295 0.000 2.163 375 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 375 Y C 2.677 178.556 175.900 -0.034 0.000 1.136 375 Y CA 1.922 59.911 58.100 -0.186 0.000 1.147 375 Y CB -0.547 37.696 38.460 -0.362 0.000 0.987 375 Y HN 0.022 nan 8.280 nan 0.000 0.509 376 S N -0.055 115.735 115.700 0.150 0.000 2.359 376 S HA -0.244 4.226 4.470 -0.000 0.000 0.224 376 S C 1.849 176.435 174.600 -0.024 0.000 1.035 376 S CA 1.890 60.151 58.200 0.103 0.000 1.018 376 S CB -0.420 62.849 63.200 0.115 0.000 0.876 376 S HN 0.671 nan 8.310 nan 0.000 0.448 377 E N 0.144 120.303 120.200 -0.067 0.000 2.268 377 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 377 E C 2.051 178.534 176.600 -0.195 0.000 0.995 377 E CA 0.717 57.057 56.400 -0.102 0.000 0.836 377 E CB 0.005 29.655 29.700 -0.083 0.000 0.763 377 E HN 0.499 nan 8.360 nan 0.000 0.491 378 K N -0.392 119.807 120.400 -0.335 0.000 2.202 378 K HA -0.026 4.294 4.320 -0.000 0.000 0.201 378 K C 1.053 177.235 176.600 -0.698 0.000 1.051 378 K CA 0.712 56.639 56.287 -0.599 0.000 0.977 378 K CB 0.289 32.245 32.500 -0.906 0.000 0.792 378 K HN 0.113 nan 8.250 nan 0.000 0.469 379 Y N 0.005 120.119 120.300 -0.310 0.000 2.444 379 Y HA 0.372 4.922 4.550 -0.000 0.000 0.252 379 Y C 0.616 176.423 175.900 -0.154 0.000 1.091 379 Y CA -0.531 57.388 58.100 -0.302 0.000 1.276 379 Y CB 0.727 38.837 38.460 -0.585 0.000 1.170 379 Y HN -0.007 nan 8.280 nan 0.000 0.517 380 A N 1.515 124.342 122.820 0.013 0.000 2.483 380 A HA 0.091 4.411 4.320 -0.000 0.000 0.238 380 A C -1.507 176.080 177.584 0.004 0.000 1.070 380 A CA -0.960 51.093 52.037 0.027 0.000 0.770 380 A CB -0.141 18.876 19.000 0.028 0.000 1.008 380 A HN 0.115 nan 8.150 nan 0.000 0.497 381 P HA -0.108 nan 4.420 nan 0.000 0.216 381 P C -0.127 177.166 177.300 -0.011 0.000 1.154 381 P CA 1.182 64.281 63.100 -0.003 0.000 0.865 381 P CB -0.045 31.652 31.700 -0.005 0.000 0.789 382 L N -0.188 121.030 121.223 -0.009 0.000 2.262 382 L HA 0.305 4.645 4.340 -0.000 0.000 0.288 382 L C 0.577 177.436 176.870 -0.018 0.000 1.035 382 L CA -0.513 54.320 54.840 -0.012 0.000 0.820 382 L CB 1.014 43.071 42.059 -0.004 0.000 1.204 382 L HN -0.228 nan 8.230 nan 0.000 0.424 383 R N 4.839 125.320 120.500 -0.031 0.000 2.593 383 R HA 0.217 4.557 4.340 -0.000 0.000 0.282 383 R C -0.564 175.716 176.300 -0.034 0.000 1.300 383 R CA -0.184 55.888 56.100 -0.046 0.000 1.221 383 R CB 0.442 30.703 30.300 -0.066 0.000 1.157 383 R HN 0.636 nan 8.270 nan 0.000 0.555 384 Q N 0.493 120.279 119.800 -0.023 0.000 2.472 384 Q HA 0.281 4.621 4.340 -0.000 0.000 0.281 384 Q C -1.404 174.594 176.000 -0.003 0.000 0.997 384 Q CA -1.157 54.638 55.803 -0.013 0.000 0.828 384 Q CB 1.592 30.327 28.738 -0.005 0.000 1.443 384 Q HN 0.065 nan 8.270 nan 0.000 0.390 385 K N 1.724 122.124 120.400 -0.000 0.000 2.416 385 K HA 0.150 4.470 4.320 -0.000 0.000 0.283 385 K C -0.643 175.973 176.600 0.027 0.000 1.037 385 K CA -0.398 55.894 56.287 0.008 0.000 0.995 385 K CB 0.481 32.983 32.500 0.004 0.000 0.938 385 K HN 0.606 nan 8.250 nan 0.000 0.475 386 L N 6.478 127.727 121.223 0.043 0.000 2.360 386 L HA 0.227 4.567 4.340 -0.000 0.000 0.276 386 L C -0.912 176.007 176.870 0.081 0.000 1.121 386 L CA 0.273 55.158 54.840 0.076 0.000 0.845 386 L CB 0.429 42.554 42.059 0.109 0.000 1.143 386 L HN 0.516 nan 8.230 nan 0.000 0.452 387 L N 4.018 125.297 121.223 0.094 0.000 2.334 387 L HA 0.415 4.755 4.340 -0.000 0.000 0.272 387 L C 1.501 178.467 176.870 0.161 0.000 1.020 387 L CA -0.293 54.601 54.840 0.089 0.000 0.812 387 L CB 1.759 43.860 42.059 0.071 0.000 1.264 387 L HN 0.824 nan 8.230 nan 0.000 0.439 388 S N -0.881 114.890 115.700 0.119 0.000 2.387 388 S HA -0.214 4.256 4.470 -0.000 0.000 0.230 388 S C 1.635 176.376 174.600 0.235 0.000 1.035 388 S CA 1.738 60.070 58.200 0.220 0.000 1.014 388 S CB -0.813 62.440 63.200 0.088 0.000 0.836 388 S HN 0.890 nan 8.310 nan 0.000 0.466 389 T N -0.964 113.677 114.554 0.145 0.000 3.035 389 T HA 0.010 4.360 4.350 -0.000 0.000 0.268 389 T C 1.178 175.929 174.700 0.085 0.000 1.109 389 T CA 0.967 63.128 62.100 0.103 0.000 1.119 389 T CB -0.449 68.465 68.868 0.078 0.000 0.900 389 T HN 0.261 nan 8.240 nan 0.000 0.503 390 D N 1.397 121.856 120.400 0.099 0.000 2.117 390 D HA 0.019 4.659 4.640 -0.000 0.000 0.198 390 D C 1.806 178.138 176.300 0.053 0.000 0.982 390 D CA 0.668 54.711 54.000 0.071 0.000 0.828 390 D CB -0.210 40.636 40.800 0.077 0.000 0.967 390 D HN 0.360 nan 8.370 nan 0.000 0.464 391 I N 0.908 121.519 120.570 0.068 0.000 2.353 391 I HA -0.058 4.112 4.170 -0.000 0.000 0.248 391 I C 2.502 178.617 176.117 -0.003 0.000 1.119 391 I CA 0.879 62.158 61.300 -0.035 0.000 1.417 391 I CB -0.757 37.091 38.000 -0.253 0.000 1.078 391 I HN -0.025 nan 8.210 nan 0.000 0.421 392 G N -0.074 108.756 108.800 0.050 0.000 2.418 392 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 392 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 392 G C 1.803 176.720 174.900 0.028 0.000 1.158 392 G CA 1.213 46.332 45.100 0.032 0.000 0.771 392 G HN 0.509 nan 8.290 nan 0.000 0.545 393 S N 0.195 115.916 115.700 0.036 0.000 2.402 393 S HA -0.058 4.412 4.470 -0.000 0.000 0.229 393 S C 2.255 176.896 174.600 0.069 0.000 1.021 393 S CA 1.317 59.542 58.200 0.042 0.000 0.974 393 S CB -0.329 62.888 63.200 0.028 0.000 0.800 393 S HN 0.118 nan 8.310 nan 0.000 0.484 394 V N 2.481 122.428 119.914 0.056 0.000 2.379 394 V HA -0.025 4.095 4.120 -0.000 0.000 0.245 394 V C 3.142 179.310 176.094 0.124 0.000 1.044 394 V CA 1.412 63.772 62.300 0.101 0.000 1.036 394 V CB -1.528 30.324 31.823 0.048 0.000 0.664 394 V HN 0.642 nan 8.190 nan 0.000 0.453 395 A N -0.262 122.585 122.820 0.045 0.000 1.883 395 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 395 A C 2.576 180.173 177.584 0.022 0.000 1.186 395 A CA 2.385 54.429 52.037 0.013 0.000 0.624 395 A CB -0.954 18.032 19.000 -0.022 0.000 0.822 395 A HN 0.478 nan 8.150 nan 0.000 0.444 396 S N -1.452 114.273 115.700 0.042 0.000 2.370 396 S HA -0.204 4.266 4.470 -0.000 0.000 0.226 396 S C 1.774 176.417 174.600 0.072 0.000 1.033 396 S CA 1.851 60.076 58.200 0.042 0.000 1.011 396 S CB -0.564 62.664 63.200 0.047 0.000 0.852 396 S HN 0.653 nan 8.310 nan 0.000 0.457 397 F N 1.991 121.930 119.950 -0.017 0.000 2.102 397 F HA 0.033 4.560 4.527 0.000 0.000 0.298 397 F C 1.774 177.567 175.800 -0.013 0.000 1.105 397 F CA 1.548 59.541 58.000 -0.012 0.000 1.239 397 F CB -0.508 38.486 39.000 -0.010 0.000 0.991 397 F HN 0.192 nan 8.300 nan 0.000 0.474 398 L N 0.016 121.105 121.223 -0.223 0.000 2.201 398 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 398 L C 2.197 178.926 176.870 -0.235 0.000 1.105 398 L CA 0.830 55.478 54.840 -0.319 0.000 0.775 398 L CB -0.597 41.401 42.059 -0.101 0.000 0.913 398 L HN 0.264 nan 8.230 nan 0.000 0.440 399 L N -1.003 120.132 121.223 -0.147 0.000 2.509 399 L HA 0.034 4.374 4.340 -0.000 0.000 0.222 399 L C 1.511 178.318 176.870 -0.105 0.000 1.123 399 L CA -0.157 54.622 54.840 -0.101 0.000 0.856 399 L CB -0.158 41.866 42.059 -0.059 0.000 0.985 399 L HN 0.268 nan 8.230 nan 0.000 0.456 400 S N -1.140 114.474 115.700 -0.143 0.000 2.669 400 S HA 0.204 4.674 4.470 -0.000 0.000 0.270 400 S C 0.918 175.431 174.600 -0.145 0.000 1.225 400 S CA -0.672 57.462 58.200 -0.110 0.000 0.991 400 S CB 1.660 64.821 63.200 -0.065 0.000 0.987 400 S HN 0.043 nan 8.310 nan 0.000 0.552 401 R N 0.297 120.747 120.500 -0.084 0.000 2.241 401 R HA 0.038 4.378 4.340 -0.000 0.000 0.224 401 R C 1.610 177.860 176.300 -0.082 0.000 1.101 401 R CA 1.014 57.071 56.100 -0.073 0.000 0.995 401 R CB -0.641 29.640 30.300 -0.032 0.000 0.870 401 R HN 0.732 nan 8.270 nan 0.000 0.463 402 E N -0.420 119.729 120.200 -0.085 0.000 2.209 402 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 402 E C 0.827 177.364 176.600 -0.106 0.000 0.993 402 E CA 1.584 57.974 56.400 -0.015 0.000 0.819 402 E CB -0.013 29.775 29.700 0.146 0.000 0.745 402 E HN 0.369 nan 8.360 nan 0.000 0.477 403 S N -0.411 115.050 115.700 -0.399 0.000 2.561 403 S HA 0.130 4.600 4.470 -0.000 0.000 0.245 403 S C 1.242 175.722 174.600 -0.201 0.000 1.001 403 S CA -0.418 57.522 58.200 -0.433 0.000 1.002 403 S CB -0.031 62.604 63.200 -0.941 0.000 0.805 403 S HN 0.285 nan 8.310 nan 0.000 0.458 404 R N 0.621 121.051 120.500 -0.117 0.000 2.211 404 R HA 0.015 4.355 4.340 -0.000 0.000 0.240 404 R C 1.437 177.713 176.300 -0.039 0.000 1.144 404 R CA 1.470 57.530 56.100 -0.067 0.000 0.992 404 R CB -0.602 29.675 30.300 -0.039 0.000 0.869 404 R HN 0.450 nan 8.270 nan 0.000 0.462 405 A N 1.073 123.878 122.820 -0.024 0.000 2.423 405 A HA 0.341 4.661 4.320 -0.000 0.000 0.246 405 A C 0.473 178.057 177.584 0.000 0.000 1.278 405 A CA -0.399 51.636 52.037 -0.003 0.000 0.903 405 A CB 0.257 19.265 19.000 0.013 0.000 0.997 405 A HN 0.220 nan 8.150 nan 0.000 0.510 406 I N 0.139 120.698 120.570 -0.018 0.000 2.362 406 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 406 I C -0.148 175.957 176.117 -0.020 0.000 0.994 406 I CA -0.203 61.093 61.300 -0.007 0.000 1.158 406 I CB 1.952 39.952 38.000 0.000 0.000 1.315 406 I HN 0.042 nan 8.210 nan 0.000 0.451 407 T N 3.199 117.751 114.554 -0.003 0.000 2.889 407 T HA 0.536 4.886 4.350 -0.000 0.000 0.315 407 T C 0.382 175.087 174.700 0.009 0.000 1.291 407 T CA 0.381 62.480 62.100 -0.003 0.000 1.028 407 T CB 1.573 70.441 68.868 -0.001 0.000 1.235 407 T HN 0.962 nan 8.240 nan 0.000 0.491 408 G N 2.375 111.180 108.800 0.008 0.000 2.162 408 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.260 408 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.260 408 G C -0.056 174.850 174.900 0.010 0.000 0.976 408 G CA 0.289 45.397 45.100 0.013 0.000 0.655 408 G HN 0.715 nan 8.290 nan 0.000 0.533 409 Q N 0.251 120.055 119.800 0.007 0.000 2.214 409 Q HA 0.591 4.931 4.340 -0.000 0.000 0.251 409 Q C -0.112 175.886 176.000 -0.004 0.000 0.936 409 Q CA -0.101 55.710 55.803 0.014 0.000 0.894 409 Q CB 1.453 30.207 28.738 0.027 0.000 1.252 409 Q HN 0.182 nan 8.270 nan 0.000 0.448 410 T N 2.767 117.322 114.554 0.001 0.000 2.753 410 T HA 0.432 4.782 4.350 -0.000 0.000 0.297 410 T C 0.106 174.782 174.700 -0.039 0.000 0.981 410 T CA -0.438 61.628 62.100 -0.057 0.000 0.956 410 T CB 0.228 69.057 68.868 -0.064 0.000 0.936 410 T HN 0.233 nan 8.240 nan 0.000 0.463 411 I N 3.872 124.396 120.570 -0.077 0.000 2.321 411 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 411 I C -0.259 175.801 176.117 -0.094 0.000 0.998 411 I CA -1.079 60.218 61.300 -0.004 0.000 1.227 411 I CB 0.756 38.770 38.000 0.024 0.000 1.368 411 I HN 0.611 nan 8.210 nan 0.000 0.466 412 Y N 5.065 125.351 120.300 -0.023 0.000 2.336 412 Y HA 0.305 4.855 4.550 -0.000 0.000 0.335 412 Y C 0.477 176.356 175.900 -0.036 0.000 1.046 412 Y CA -0.209 57.867 58.100 -0.041 0.000 1.198 412 Y CB 1.229 39.647 38.460 -0.071 0.000 1.182 412 Y HN 0.226 nan 8.280 nan 0.000 0.502 413 V N 4.189 124.135 119.914 0.053 0.000 2.315 413 V HA 0.208 4.328 4.120 -0.000 0.000 0.265 413 V C -0.681 175.445 176.094 0.052 0.000 1.019 413 V CA -0.590 61.727 62.300 0.029 0.000 0.824 413 V CB 0.638 32.443 31.823 -0.031 0.000 1.072 413 V HN 0.903 nan 8.190 nan 0.000 0.448 414 D N 1.299 121.752 120.400 0.088 0.000 2.704 414 D HA 0.074 4.714 4.640 -0.000 0.000 0.291 414 D C 0.463 176.811 176.300 0.081 0.000 1.610 414 D CA -0.437 53.628 54.000 0.109 0.000 0.807 414 D CB -0.279 40.614 40.800 0.155 0.000 1.233 414 D HN 0.226 nan 8.370 nan 0.000 0.445 415 N N 0.666 119.399 118.700 0.056 0.000 2.753 415 N HA -0.156 4.584 4.740 -0.000 0.000 0.251 415 N C 1.249 176.772 175.510 0.022 0.000 1.097 415 N CA 1.781 54.852 53.050 0.035 0.000 0.786 415 N CB -1.466 37.042 38.487 0.035 0.000 1.137 415 N HN 0.838 nan 8.380 nan 0.000 0.566 416 G N -1.007 107.803 108.800 0.017 0.000 2.176 416 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.253 416 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.253 416 G C 0.848 175.731 174.900 -0.028 0.000 0.979 416 G CA 0.578 45.668 45.100 -0.016 0.000 0.641 416 G HN 0.451 nan 8.290 nan 0.000 0.530 417 L N 2.055 123.282 121.223 0.007 0.000 2.127 417 L HA -0.027 4.313 4.340 -0.000 0.000 0.211 417 L C 2.497 179.341 176.870 -0.042 0.000 1.089 417 L CA 3.061 57.921 54.840 0.034 0.000 0.757 417 L CB -0.742 41.381 42.059 0.107 0.000 0.899 417 L HN 0.682 nan 8.230 nan 0.000 0.434 418 N N 0.190 118.774 118.700 -0.193 0.000 2.348 418 N HA -0.236 4.504 4.740 -0.000 0.000 0.185 418 N C 1.784 177.107 175.510 -0.312 0.000 1.019 418 N CA 1.782 54.545 53.050 -0.478 0.000 0.880 418 N CB -0.890 36.957 38.487 -1.067 0.000 0.965 418 N HN 0.683 nan 8.380 nan 0.000 0.437 419 I N -3.692 116.761 120.570 -0.196 0.000 3.251 419 I HA 0.139 4.309 4.170 -0.000 0.000 0.277 419 I C 0.147 176.247 176.117 -0.028 0.000 1.268 419 I CA -0.023 61.203 61.300 -0.123 0.000 1.449 419 I CB -0.138 37.803 38.000 -0.099 0.000 1.083 419 I HN -0.003 nan 8.210 nan 0.000 0.464 420 M N 0.611 120.220 119.600 0.016 0.000 2.235 420 M HA 0.189 4.669 4.480 -0.000 0.000 0.351 420 M C 0.400 176.806 176.300 0.176 0.000 1.178 420 M CA 0.010 55.358 55.300 0.080 0.000 1.143 420 M CB 1.208 33.854 32.600 0.077 0.000 1.530 420 M HN 0.216 nan 8.290 nan 0.000 0.461 421 F N 1.852 121.797 119.950 -0.009 0.000 2.387 421 F HA 0.324 4.851 4.527 0.000 0.000 0.278 421 F C -0.000 175.795 175.800 -0.009 0.000 1.010 421 F CA -0.028 57.969 58.000 -0.005 0.000 1.236 421 F CB 0.704 39.698 39.000 -0.010 0.000 1.137 421 F HN 0.305 nan 8.300 nan 0.000 0.604 422 L N 2.919 124.077 121.223 -0.108 0.000 2.296 422 L HA 0.385 4.725 4.340 -0.000 0.000 0.286 422 L C -2.169 174.597 176.870 -0.172 0.000 1.023 422 L CA -2.225 52.447 54.840 -0.280 0.000 0.812 422 L CB 1.119 42.996 42.059 -0.304 0.000 1.223 422 L HN 0.051 nan 8.230 nan 0.000 0.421 423 P HA 0.044 nan 4.420 nan 0.000 0.266 423 P C -1.188 175.997 177.300 -0.192 0.000 1.195 423 P CA -0.219 62.620 63.100 -0.435 0.000 0.768 423 P CB 0.497 31.672 31.700 -0.874 0.000 0.838 424 D N 0.000 120.380 120.400 -0.033 0.000 6.856 424 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 424 D CA 0.000 54.019 54.000 0.031 0.000 0.868 424 D CB 0.000 40.828 40.800 0.046 0.000 0.688 424 D HN 0.000 nan 8.370 nan 0.000 0.683