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 1k4k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKSLQALFGG TFDPVHYGHL KPVETLANLI GLTRVTIIPN NVPPHRPQPE DATA SEQUENCE ANSVQRKHML ELAIADKPLF TLDERELKRN APSYTAQTLK EWRQEQGPDV DATA SEQUENCE PLAFIIGQDS LLTFPTWYEY ETILDNAHLI VCRRPGYPLE MAQPQYQQWL DATA SEQUENCE EDHLTHNPED LHLQPAGKIY LAETPWFNIS ATIIRERLQN GESCEDLLPE DATA SEQUENCE PVLTYINQQG LYR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 K N 0.683 121.111 120.400 0.048 0.000 2.140 2 K HA 0.425 4.745 4.320 0.001 0.000 0.237 2 K C -0.429 176.214 176.600 0.071 0.000 1.045 2 K CA -0.307 56.011 56.287 0.052 0.000 0.896 2 K CB 0.522 33.052 32.500 0.050 0.000 1.122 2 K HN 0.654 nan 8.250 nan 0.000 0.503 3 S N 1.262 117.006 115.700 0.073 0.000 2.510 3 S HA 0.050 4.521 4.470 0.001 0.000 0.279 3 S C 0.135 174.788 174.600 0.088 0.000 1.284 3 S CA -0.575 57.680 58.200 0.091 0.000 1.059 3 S CB 0.125 63.369 63.200 0.074 0.000 0.901 3 S HN 0.367 nan 8.310 nan 0.000 0.491 4 L N 4.350 125.625 121.223 0.087 0.000 2.593 4 L HA -0.003 4.338 4.340 0.001 0.000 0.287 4 L C -0.022 176.867 176.870 0.033 0.000 1.243 4 L CA 1.255 56.105 54.840 0.018 0.000 0.890 4 L CB 0.070 42.041 42.059 -0.147 0.000 1.134 4 L HN 0.632 nan 8.230 nan 0.000 0.502 5 Q N 4.233 124.060 119.800 0.045 0.000 2.330 5 Q HA 0.729 5.070 4.340 0.001 0.000 0.269 5 Q C -0.956 175.038 176.000 -0.010 0.000 1.022 5 Q CA -0.724 55.108 55.803 0.048 0.000 0.796 5 Q CB 1.910 30.735 28.738 0.145 0.000 1.271 5 Q HN 0.894 nan 8.270 nan 0.000 0.450 6 A N 3.412 126.211 122.820 -0.035 0.000 2.325 6 A HA 0.781 5.102 4.320 0.001 0.000 0.333 6 A C -0.933 176.613 177.584 -0.063 0.000 1.155 6 A CA -0.552 51.465 52.037 -0.034 0.000 0.814 6 A CB 0.760 19.744 19.000 -0.026 0.000 1.206 6 A HN 0.715 nan 8.150 nan 0.000 0.482 7 L N 1.576 122.788 121.223 -0.018 0.000 2.346 7 L HA 0.571 4.911 4.340 0.001 0.000 0.276 7 L C -0.927 176.132 176.870 0.316 0.000 1.006 7 L CA -0.253 54.586 54.840 -0.003 0.000 0.817 7 L CB 1.823 43.768 42.059 -0.190 0.000 1.272 7 L HN 0.793 nan 8.230 nan 0.000 0.421 8 F N 1.923 121.958 119.950 0.141 0.000 2.553 8 F HA 0.687 5.215 4.527 0.001 0.000 0.335 8 F C 0.145 176.129 175.800 0.306 0.000 1.148 8 F CA -0.593 57.526 58.000 0.198 0.000 0.963 8 F CB 1.525 40.639 39.000 0.190 0.000 1.217 8 F HN 0.504 nan 8.300 nan 0.000 0.441 9 G N 2.440 111.510 108.800 0.451 0.000 2.597 9 G HA2 0.780 4.740 3.960 0.001 0.000 0.317 9 G HA3 0.780 4.740 3.960 0.001 0.000 0.317 9 G C -0.564 174.283 174.900 -0.088 0.000 1.230 9 G CA -0.480 44.767 45.100 0.246 0.000 0.996 9 G HN 1.172 nan 8.290 nan 0.000 0.490 10 G N -2.081 106.627 108.800 -0.152 0.000 2.369 10 G HA2 0.362 4.322 3.960 0.001 0.000 0.293 10 G HA3 0.362 4.322 3.960 0.001 0.000 0.293 10 G C 0.258 174.875 174.900 -0.471 0.000 1.301 10 G CA 0.749 45.519 45.100 -0.550 0.000 0.913 10 G HN 0.983 nan 8.290 nan 0.000 0.540 11 T N -0.996 113.247 114.554 -0.519 0.000 3.040 11 T HA 0.338 4.689 4.350 0.001 0.000 0.252 11 T C 0.934 175.568 174.700 -0.110 0.000 1.064 11 T CA 1.153 63.130 62.100 -0.205 0.000 1.110 11 T CB -0.495 68.301 68.868 -0.119 0.000 0.921 11 T HN 1.217 nan 8.240 nan 0.000 0.480 12 F N 2.076 121.909 119.950 -0.196 0.000 2.555 12 F HA -0.140 4.388 4.527 0.001 0.000 0.252 12 F C -0.058 175.729 175.800 -0.021 0.000 1.036 12 F CA 0.197 58.072 58.000 -0.208 0.000 0.963 12 F CB -1.495 37.314 39.000 -0.318 0.000 1.076 12 F HN 0.188 nan 8.300 nan 0.000 0.832 13 D N 2.378 122.866 120.400 0.147 0.000 2.634 13 D HA 0.317 4.958 4.640 0.001 0.000 0.318 13 D C -2.426 173.937 176.300 0.104 0.000 1.226 13 D CA -1.727 52.390 54.000 0.196 0.000 0.899 13 D CB 1.029 41.918 40.800 0.149 0.000 1.025 13 D HN 0.096 nan 8.370 nan 0.000 0.501 14 P HA 0.239 nan 4.420 nan 0.000 0.292 14 P C -0.203 177.250 177.300 0.255 0.000 1.304 14 P CA -0.760 62.466 63.100 0.211 0.000 0.848 14 P CB 1.476 33.293 31.700 0.195 0.000 1.260 15 V N 1.925 121.964 119.914 0.208 0.000 2.843 15 V HA 0.204 4.325 4.120 0.001 0.000 0.305 15 V C 0.174 176.379 176.094 0.185 0.000 1.065 15 V CA 0.579 63.011 62.300 0.220 0.000 1.116 15 V CB -0.536 31.248 31.823 -0.066 0.000 0.968 15 V HN 0.846 nan 8.190 nan 0.000 0.487 16 H N 3.227 122.483 119.070 0.311 0.000 2.933 16 H HA 0.256 4.812 4.556 0.001 0.000 0.310 16 H C 0.115 175.404 175.328 -0.065 0.000 1.351 16 H CA -0.590 55.411 56.048 -0.078 0.000 1.137 16 H CB 0.647 30.293 29.762 -0.194 0.000 1.853 16 H HN 0.496 nan 8.280 nan 0.000 0.539 17 Y N 0.449 120.778 120.300 0.049 0.000 2.256 17 Y HA -0.154 4.397 4.550 0.001 0.000 0.288 17 Y C 2.662 178.434 175.900 -0.214 0.000 1.155 17 Y CA 0.790 58.785 58.100 -0.175 0.000 1.203 17 Y CB -0.127 38.106 38.460 -0.380 0.000 0.980 17 Y HN 0.844 nan 8.280 nan 0.000 0.530 18 G N -0.795 108.135 108.800 0.216 0.000 2.448 18 G HA2 -0.213 3.747 3.960 0.001 0.000 0.219 18 G HA3 -0.213 3.747 3.960 0.001 0.000 0.219 18 G C 1.179 176.114 174.900 0.058 0.000 1.127 18 G CA 0.911 46.062 45.100 0.084 0.000 0.766 18 G HN 0.411 nan 8.290 nan 0.000 0.552 19 H N 0.071 119.180 119.070 0.064 0.000 2.355 19 H HA 0.164 4.721 4.556 0.001 0.000 0.303 19 H C 2.687 178.165 175.328 0.250 0.000 1.061 19 H CA 0.717 56.897 56.048 0.220 0.000 1.368 19 H CB -0.273 29.624 29.762 0.225 0.000 1.412 19 H HN 0.284 nan 8.280 nan 0.000 0.523 20 L N 0.626 122.015 121.223 0.276 0.000 2.049 20 L HA -0.082 4.259 4.340 0.001 0.000 0.203 20 L C 2.549 179.538 176.870 0.198 0.000 1.074 20 L CA 1.049 56.008 54.840 0.200 0.000 0.749 20 L CB -0.294 41.823 42.059 0.097 0.000 0.907 20 L HN 0.065 nan 8.230 nan 0.000 0.439 21 K N -0.082 120.373 120.400 0.092 0.000 2.026 21 K HA -0.151 4.170 4.320 0.001 0.000 0.208 21 K C -0.244 176.473 176.600 0.194 0.000 1.048 21 K CA 1.540 57.877 56.287 0.083 0.000 0.929 21 K CB -1.199 31.216 32.500 -0.140 0.000 0.713 21 K HN 0.246 nan 8.250 nan 0.000 0.439 22 P HA -0.134 nan 4.420 nan 0.000 0.215 22 P C 1.446 178.804 177.300 0.097 0.000 1.153 22 P CA 1.007 64.218 63.100 0.185 0.000 0.853 22 P CB 0.080 31.885 31.700 0.175 0.000 0.788 23 V N 0.124 120.084 119.914 0.076 0.000 2.427 23 V HA -0.230 3.890 4.120 0.001 0.000 0.248 23 V C 2.225 178.351 176.094 0.054 0.000 1.051 23 V CA 1.754 64.067 62.300 0.021 0.000 1.048 23 V CB -1.235 30.595 31.823 0.012 0.000 0.666 23 V HN 0.182 nan 8.190 nan 0.000 0.456 24 E N 0.105 120.399 120.200 0.157 0.000 2.118 24 E HA -0.204 4.147 4.350 0.001 0.000 0.195 24 E C 2.183 178.796 176.600 0.022 0.000 0.992 24 E CA 1.779 58.228 56.400 0.082 0.000 0.804 24 E CB -0.301 29.495 29.700 0.160 0.000 0.741 24 E HN 0.564 nan 8.360 nan 0.000 0.458 25 T N 1.331 115.916 114.554 0.053 0.000 3.025 25 T HA -0.090 4.261 4.350 0.001 0.000 0.270 25 T C 1.471 176.183 174.700 0.020 0.000 1.126 25 T CA 0.390 62.516 62.100 0.042 0.000 1.105 25 T CB -0.011 68.898 68.868 0.068 0.000 0.884 25 T HN -0.009 nan 8.240 nan 0.000 0.522 26 L N 1.145 122.368 121.223 -0.001 0.000 2.201 26 L HA 0.151 4.492 4.340 0.001 0.000 0.212 26 L C 2.666 179.523 176.870 -0.021 0.000 1.105 26 L CA 0.867 55.702 54.840 -0.009 0.000 0.775 26 L CB -1.503 40.533 42.059 -0.038 0.000 0.913 26 L HN 0.250 nan 8.230 nan 0.000 0.440 27 A N -0.380 122.412 122.820 -0.046 0.000 1.902 27 A HA -0.201 4.119 4.320 0.001 0.000 0.217 27 A C 2.153 179.727 177.584 -0.017 0.000 1.181 27 A CA 1.798 53.809 52.037 -0.045 0.000 0.623 27 A CB -0.433 18.527 19.000 -0.066 0.000 0.818 27 A HN 0.528 nan 8.150 nan 0.000 0.443 28 N N -0.108 118.588 118.700 -0.007 0.000 2.173 28 N HA -0.009 4.731 4.740 0.001 0.000 0.184 28 N C 1.817 177.333 175.510 0.010 0.000 1.025 28 N CA 1.322 54.373 53.050 0.002 0.000 0.852 28 N CB -0.292 38.200 38.487 0.009 0.000 0.998 28 N HN 0.442 nan 8.380 nan 0.000 0.427 29 L N 1.154 122.392 121.223 0.024 0.000 2.017 29 L HA -0.046 4.295 4.340 0.001 0.000 0.208 29 L C 1.976 178.868 176.870 0.036 0.000 1.073 29 L CA 1.203 56.068 54.840 0.042 0.000 0.745 29 L CB -0.308 41.794 42.059 0.071 0.000 0.894 29 L HN 0.214 nan 8.230 nan 0.000 0.432 30 I N -4.225 116.363 120.570 0.030 0.000 3.947 30 I HA 0.467 4.638 4.170 0.001 0.000 0.327 30 I C 0.950 177.130 176.117 0.106 0.000 1.519 30 I CA 0.106 61.425 61.300 0.031 0.000 1.122 30 I CB 0.434 38.415 38.000 -0.031 0.000 1.146 30 I HN 0.190 nan 8.210 nan 0.000 0.442 31 G N 2.440 111.264 108.800 0.040 0.000 2.221 31 G HA2 -0.283 3.678 3.960 0.001 0.000 0.265 31 G HA3 -0.283 3.678 3.960 0.001 0.000 0.265 31 G C -0.212 174.749 174.900 0.102 0.000 1.041 31 G CA 0.304 45.420 45.100 0.027 0.000 0.807 31 G HN 0.435 nan 8.290 nan 0.000 0.502 32 L N 1.548 122.808 121.223 0.061 0.000 2.360 32 L HA 0.621 4.962 4.340 0.001 0.000 0.276 32 L C 1.720 178.582 176.870 -0.014 0.000 1.121 32 L CA 1.246 56.102 54.840 0.027 0.000 0.845 32 L CB 0.980 43.019 42.059 -0.035 0.000 1.143 32 L HN 0.431 nan 8.230 nan 0.000 0.452 33 T N 1.421 115.976 114.554 0.001 0.000 3.014 33 T HA 0.273 4.623 4.350 0.001 0.000 0.250 33 T C 0.695 175.370 174.700 -0.042 0.000 1.060 33 T CA -0.175 61.914 62.100 -0.019 0.000 1.040 33 T CB 0.017 68.891 68.868 0.010 0.000 0.971 33 T HN 0.475 nan 8.240 nan 0.000 0.497 34 R N 0.399 120.874 120.500 -0.042 0.000 2.548 34 R HA 0.638 4.979 4.340 0.001 0.000 0.280 34 R C -2.389 173.878 176.300 -0.056 0.000 1.061 34 R CA -0.521 55.555 56.100 -0.041 0.000 0.915 34 R CB 2.071 32.388 30.300 0.027 0.000 1.210 34 R HN 0.080 nan 8.270 nan 0.000 0.442 35 V N 3.476 123.341 119.914 -0.081 0.000 2.531 35 V HA 0.527 4.647 4.120 0.001 0.000 0.301 35 V C -0.700 175.463 176.094 0.113 0.000 1.034 35 V CA -0.616 61.677 62.300 -0.013 0.000 0.865 35 V CB 2.311 34.091 31.823 -0.071 0.000 0.995 35 V HN 0.873 nan 8.190 nan 0.000 0.424 36 T N 6.239 120.847 114.554 0.090 0.000 2.770 36 T HA 0.599 4.950 4.350 0.001 0.000 0.283 36 T C -0.112 174.665 174.700 0.129 0.000 0.988 36 T CA -0.158 62.010 62.100 0.114 0.000 0.957 36 T CB 0.794 69.703 68.868 0.068 0.000 0.930 36 T HN 0.374 nan 8.240 nan 0.000 0.443 37 I N 3.927 124.582 120.570 0.143 0.000 2.395 37 I HA 0.378 4.548 4.170 0.001 0.000 0.289 37 I C -0.040 176.095 176.117 0.030 0.000 1.023 37 I CA -0.459 60.878 61.300 0.062 0.000 1.350 37 I CB 0.922 38.824 38.000 -0.163 0.000 1.409 37 I HN 0.500 nan 8.210 nan 0.000 0.507 38 I N 8.434 129.044 120.570 0.067 0.000 2.555 38 I HA 0.263 4.434 4.170 0.001 0.000 0.275 38 I C -2.259 173.928 176.117 0.116 0.000 1.082 38 I CA -1.768 59.584 61.300 0.086 0.000 1.167 38 I CB 1.201 39.253 38.000 0.087 0.000 1.312 38 I HN 0.298 nan 8.210 nan 0.000 0.493 39 P HA 0.196 nan 4.420 nan 0.000 0.277 39 P C -1.316 176.047 177.300 0.105 0.000 1.240 39 P CA -0.176 63.031 63.100 0.179 0.000 0.798 39 P CB 1.245 33.029 31.700 0.141 0.000 0.979 40 N N 1.150 119.901 118.700 0.084 0.000 2.701 40 N HA 0.299 5.040 4.740 0.001 0.000 0.290 40 N C -0.821 174.708 175.510 0.032 0.000 1.338 40 N CA -0.792 52.285 53.050 0.045 0.000 0.799 40 N CB 1.206 39.710 38.487 0.029 0.000 1.491 40 N HN 0.333 nan 8.380 nan 0.000 0.540 41 N N -1.260 117.450 118.700 0.016 0.000 0.000 41 N HA 0.538 5.279 4.740 0.001 0.000 0.000 41 N C -1.075 174.437 175.510 0.004 0.000 0.000 41 N CA -0.840 52.217 53.050 0.011 0.000 0.000 41 N CB 1.731 40.222 38.487 0.007 0.000 0.000 41 N HN 0.211 nan 8.380 nan 0.000 0.000 42 V N 1.397 121.308 119.914 -0.005 0.000 2.495 42 V HA 0.405 4.526 4.120 0.001 0.000 0.298 42 V C -2.249 173.823 176.094 -0.038 0.000 1.031 42 V CA -1.698 60.589 62.300 -0.021 0.000 0.871 42 V CB 1.410 33.212 31.823 -0.035 0.000 0.988 42 V HN 0.586 nan 8.190 nan 0.000 0.432 43 P HA 0.138 nan 4.420 nan 0.000 0.267 43 P C -2.102 175.177 177.300 -0.035 0.000 1.200 43 P CA -0.913 62.179 63.100 -0.013 0.000 0.772 43 P CB 0.098 31.831 31.700 0.055 0.000 0.855 44 P HA -0.202 nan 4.420 nan 0.000 0.218 44 P C 1.051 178.393 177.300 0.069 0.000 1.146 44 P CA 1.444 64.579 63.100 0.059 0.000 0.813 44 P CB -0.513 31.236 31.700 0.082 0.000 0.778 45 H N -2.060 117.028 119.070 0.029 0.000 2.556 45 H HA 0.228 4.785 4.556 0.001 0.000 0.268 45 H C 0.486 175.833 175.328 0.031 0.000 0.996 45 H CA 0.253 56.320 56.048 0.031 0.000 1.157 45 H CB -0.091 29.694 29.762 0.039 0.000 1.355 45 H HN 0.079 nan 8.280 nan 0.000 0.597 46 R N 0.757 121.075 120.500 -0.302 0.000 2.892 46 R HA 0.373 4.714 4.340 0.001 0.000 0.265 46 R C -2.786 173.453 176.300 -0.103 0.000 1.025 46 R CA -2.117 53.851 56.100 -0.220 0.000 0.982 46 R CB 1.203 31.317 30.300 -0.309 0.000 1.185 46 R HN 0.085 nan 8.270 nan 0.000 0.484 47 P HA -0.093 nan 4.420 nan 0.000 0.260 47 P C -0.785 176.495 177.300 -0.034 0.000 1.172 47 P CA 0.489 63.567 63.100 -0.037 0.000 0.760 47 P CB 0.489 32.169 31.700 -0.032 0.000 0.773 48 Q N 4.325 124.115 119.800 -0.016 0.000 2.259 48 Q HA 0.322 4.663 4.340 0.001 0.000 0.246 48 Q C -2.000 174.007 176.000 0.012 0.000 0.920 48 Q CA -1.947 53.852 55.803 -0.006 0.000 0.895 48 Q CB -0.208 28.530 28.738 -0.001 0.000 1.220 48 Q HN 0.335 nan 8.270 nan 0.000 0.439 49 P HA -0.022 nan 4.420 nan 0.000 0.267 49 P C 0.467 177.806 177.300 0.064 0.000 1.200 49 P CA 0.051 63.183 63.100 0.053 0.000 0.772 49 P CB 0.738 32.469 31.700 0.052 0.000 0.855 50 E N 0.725 120.999 120.200 0.123 0.000 2.216 50 E HA 0.010 4.361 4.350 0.001 0.000 0.192 50 E C 0.642 177.232 176.600 -0.017 0.000 0.988 50 E CA 0.660 57.121 56.400 0.102 0.000 0.834 50 E CB -0.040 29.811 29.700 0.252 0.000 0.772 50 E HN 0.498 nan 8.360 nan 0.000 0.479 51 A N 2.375 125.196 122.820 0.002 0.000 2.312 51 A HA 0.347 4.668 4.320 0.001 0.000 0.326 51 A C 0.365 177.944 177.584 -0.010 0.000 1.172 51 A CA -0.734 51.235 52.037 -0.114 0.000 0.821 51 A CB 0.437 19.370 19.000 -0.113 0.000 1.166 51 A HN 0.222 nan 8.150 nan 0.000 0.493 52 N N 0.719 119.405 118.700 -0.023 0.000 2.327 52 N HA 0.048 4.789 4.740 0.001 0.000 0.257 52 N C 1.059 176.586 175.510 0.028 0.000 1.281 52 N CA 0.198 53.251 53.050 0.004 0.000 0.942 52 N CB 0.817 39.300 38.487 -0.006 0.000 1.199 52 N HN 0.477 nan 8.380 nan 0.000 0.532 53 S N -0.256 115.460 115.700 0.028 0.000 2.380 53 S HA -0.160 4.310 4.470 0.001 0.000 0.229 53 S C 1.712 176.338 174.600 0.043 0.000 1.043 53 S CA 1.399 59.620 58.200 0.036 0.000 1.038 53 S CB -0.446 62.771 63.200 0.028 0.000 0.872 53 S HN 0.462 nan 8.310 nan 0.000 0.456 54 V N 1.100 121.038 119.914 0.041 0.000 2.591 54 V HA -0.081 4.039 4.120 0.001 0.000 0.249 54 V C 2.522 178.671 176.094 0.091 0.000 1.053 54 V CA 1.673 64.007 62.300 0.056 0.000 1.068 54 V CB -0.678 31.171 31.823 0.044 0.000 0.689 54 V HN 0.516 nan 8.190 nan 0.000 0.462 55 Q N -0.321 119.531 119.800 0.086 0.000 2.083 55 Q HA -0.098 4.242 4.340 0.001 0.000 0.198 55 Q C 2.486 178.580 176.000 0.157 0.000 0.969 55 Q CA 1.228 57.119 55.803 0.146 0.000 0.838 55 Q CB -0.126 28.651 28.738 0.066 0.000 0.900 55 Q HN 0.551 nan 8.270 nan 0.000 0.436 56 R N 0.596 121.161 120.500 0.108 0.000 2.115 56 R HA -0.075 4.266 4.340 0.001 0.000 0.226 56 R C 2.205 178.530 176.300 0.041 0.000 1.100 56 R CA 0.954 57.115 56.100 0.103 0.000 0.980 56 R CB -0.082 30.285 30.300 0.113 0.000 0.875 56 R HN 0.095 nan 8.270 nan 0.000 0.445 57 K N 0.126 120.546 120.400 0.034 0.000 2.057 57 K HA -0.195 4.126 4.320 0.001 0.000 0.206 57 K C 2.122 178.688 176.600 -0.055 0.000 1.050 57 K CA 1.300 57.577 56.287 -0.017 0.000 0.935 57 K CB -0.128 32.375 32.500 0.006 0.000 0.715 57 K HN 0.238 nan 8.250 nan 0.000 0.439 58 H N 0.565 119.568 119.070 -0.113 0.000 2.321 58 H HA -0.065 4.491 4.556 0.001 0.000 0.300 58 H C 2.022 177.154 175.328 -0.327 0.000 1.087 58 H CA 1.939 57.849 56.048 -0.229 0.000 1.319 58 H CB 0.024 29.619 29.762 -0.278 0.000 1.379 58 H HN 0.233 nan 8.280 nan 0.000 0.501 59 M N 0.040 119.589 119.600 -0.084 0.000 2.149 59 M HA -0.182 4.298 4.480 0.001 0.000 0.261 59 M C 2.624 178.820 176.300 -0.173 0.000 1.064 59 M CA 1.212 56.455 55.300 -0.097 0.000 1.102 59 M CB -0.130 32.516 32.600 0.076 0.000 1.369 59 M HN 0.197 nan 8.290 nan 0.000 0.408 60 L N -0.327 120.772 121.223 -0.207 0.000 2.093 60 L HA -0.196 4.145 4.340 0.001 0.000 0.208 60 L C 2.251 178.942 176.870 -0.298 0.000 1.085 60 L CA 1.311 55.963 54.840 -0.312 0.000 0.755 60 L CB -0.516 41.302 42.059 -0.401 0.000 0.904 60 L HN 0.322 nan 8.230 nan 0.000 0.435 61 E N -0.049 119.977 120.200 -0.290 0.000 2.150 61 E HA -0.192 4.159 4.350 0.001 0.000 0.193 61 E C 2.331 178.761 176.600 -0.284 0.000 0.985 61 E CA 0.851 57.082 56.400 -0.282 0.000 0.814 61 E CB -0.065 29.440 29.700 -0.326 0.000 0.752 61 E HN 0.461 nan 8.360 nan 0.000 0.466 62 L N 0.670 121.694 121.223 -0.332 0.000 1.994 62 L HA -0.175 4.165 4.340 0.001 0.000 0.208 62 L C 2.621 179.396 176.870 -0.157 0.000 1.071 62 L CA 1.114 55.809 54.840 -0.242 0.000 0.745 62 L CB -0.465 41.462 42.059 -0.221 0.000 0.892 62 L HN 0.150 nan 8.230 nan 0.000 0.431 63 A N -0.466 122.251 122.820 -0.171 0.000 1.972 63 A HA -0.186 4.134 4.320 0.001 0.000 0.219 63 A C 2.021 179.508 177.584 -0.163 0.000 1.169 63 A CA 1.665 53.611 52.037 -0.152 0.000 0.635 63 A CB -0.454 18.428 19.000 -0.196 0.000 0.810 63 A HN 0.341 nan 8.150 nan 0.000 0.446 64 I N -0.850 119.601 120.570 -0.199 0.000 3.603 64 I HA 0.100 4.271 4.170 0.001 0.000 0.297 64 I C 2.512 178.610 176.117 -0.032 0.000 1.269 64 I CA 0.552 61.762 61.300 -0.150 0.000 1.361 64 I CB -0.179 37.693 38.000 -0.213 0.000 1.063 64 I HN 0.276 nan 8.210 nan 0.000 0.448 65 A N 1.165 123.948 122.820 -0.062 0.000 1.903 65 A HA -0.262 4.059 4.320 0.001 0.000 0.219 65 A C 1.501 179.087 177.584 0.004 0.000 1.191 65 A CA 2.419 54.434 52.037 -0.038 0.000 0.638 65 A CB -0.913 18.050 19.000 -0.061 0.000 0.823 65 A HN 0.546 nan 8.150 nan 0.000 0.451 66 D N -1.256 119.154 120.400 0.017 0.000 2.491 66 D HA 0.268 4.909 4.640 0.001 0.000 0.228 66 D C -0.161 176.180 176.300 0.068 0.000 1.183 66 D CA 0.038 54.059 54.000 0.035 0.000 0.827 66 D CB -0.032 40.785 40.800 0.028 0.000 0.989 66 D HN 0.345 nan 8.370 nan 0.000 0.494 67 K N 0.783 121.250 120.400 0.110 0.000 2.626 67 K HA 0.234 4.555 4.320 0.001 0.000 0.223 67 K C -2.174 174.533 176.600 0.178 0.000 0.992 67 K CA -1.766 54.632 56.287 0.185 0.000 1.024 67 K CB 2.267 34.986 32.500 0.366 0.000 1.225 67 K HN -0.216 nan 8.250 nan 0.000 0.498 68 P HA -0.220 nan 4.420 nan 0.000 0.218 68 P C 1.115 178.416 177.300 0.000 0.000 1.146 68 P CA 0.648 63.773 63.100 0.042 0.000 0.813 68 P CB 0.265 31.976 31.700 0.018 0.000 0.778 69 L N -2.066 119.110 121.223 -0.078 0.000 2.127 69 L HA -0.021 4.320 4.340 0.001 0.000 0.211 69 L C 0.606 177.292 176.870 -0.306 0.000 1.089 69 L CA 1.465 56.138 54.840 -0.279 0.000 0.757 69 L CB -0.764 40.947 42.059 -0.580 0.000 0.899 69 L HN -0.227 nan 8.230 nan 0.000 0.434 70 F N -1.134 118.828 119.950 0.019 0.000 2.425 70 F HA 0.543 5.070 4.527 0.001 0.000 0.331 70 F C 0.633 176.440 175.800 0.012 0.000 1.085 70 F CA -0.480 57.531 58.000 0.018 0.000 1.028 70 F CB 1.448 40.451 39.000 0.005 0.000 1.177 70 F HN -0.279 nan 8.300 nan 0.000 0.487 71 T N 2.667 117.365 114.554 0.240 0.000 2.883 71 T HA 0.679 5.029 4.350 0.001 0.000 0.296 71 T C -1.903 172.868 174.700 0.118 0.000 1.117 71 T CA -0.662 61.523 62.100 0.143 0.000 1.006 71 T CB 1.425 70.370 68.868 0.128 0.000 1.191 71 T HN 0.635 nan 8.240 nan 0.000 0.508 72 L N 2.600 123.863 121.223 0.067 0.000 2.365 72 L HA 0.713 5.054 4.340 0.001 0.000 0.273 72 L C -1.455 175.458 176.870 0.073 0.000 1.000 72 L CA -0.616 54.245 54.840 0.035 0.000 0.819 72 L CB 1.795 43.830 42.059 -0.040 0.000 1.284 72 L HN 0.671 nan 8.230 nan 0.000 0.418 73 D N 2.878 123.340 120.400 0.103 0.000 2.381 73 D HA 0.157 4.797 4.640 0.001 0.000 0.235 73 D C 0.056 176.414 176.300 0.096 0.000 1.068 73 D CA -0.342 53.743 54.000 0.143 0.000 0.832 73 D CB 1.519 42.486 40.800 0.278 0.000 1.101 73 D HN 0.673 nan 8.370 nan 0.000 0.515 74 E N 3.476 123.717 120.200 0.068 0.000 2.368 74 E HA 0.043 4.394 4.350 0.001 0.000 0.188 74 E C 1.346 177.979 176.600 0.055 0.000 1.061 74 E CA -0.349 56.081 56.400 0.050 0.000 0.933 74 E CB 0.072 29.789 29.700 0.029 0.000 1.091 74 E HN 0.462 nan 8.360 nan 0.000 0.458 75 R N 1.315 121.861 120.500 0.076 0.000 2.070 75 R HA -0.133 4.207 4.340 0.001 0.000 0.233 75 R C 1.262 177.595 176.300 0.055 0.000 1.137 75 R CA 1.244 57.383 56.100 0.066 0.000 0.945 75 R CB -0.380 29.971 30.300 0.084 0.000 0.845 75 R HN 0.030 nan 8.270 nan 0.000 0.430 76 E N 1.163 121.400 120.200 0.061 0.000 2.331 76 E HA -0.130 4.221 4.350 0.001 0.000 0.199 76 E C 2.018 178.635 176.600 0.029 0.000 1.008 76 E CA 0.886 57.309 56.400 0.039 0.000 0.843 76 E CB -0.139 29.581 29.700 0.034 0.000 0.761 76 E HN 0.520 nan 8.360 nan 0.000 0.507 77 L N -0.326 120.918 121.223 0.035 0.000 2.509 77 L HA 0.027 4.368 4.340 0.001 0.000 0.222 77 L C 1.972 178.856 176.870 0.025 0.000 1.123 77 L CA 0.569 55.426 54.840 0.029 0.000 0.856 77 L CB 0.086 42.164 42.059 0.031 0.000 0.985 77 L HN -0.039 nan 8.230 nan 0.000 0.456 78 K N -0.107 120.309 120.400 0.026 0.000 2.367 78 K HA 0.088 4.409 4.320 0.001 0.000 0.195 78 K C 0.800 177.412 176.600 0.020 0.000 1.060 78 K CA -0.277 56.023 56.287 0.021 0.000 1.022 78 K CB 0.575 33.088 32.500 0.021 0.000 0.894 78 K HN 0.072 nan 8.250 nan 0.000 0.540 79 R N 1.632 122.145 120.500 0.023 0.000 2.442 79 R HA 0.072 4.413 4.340 0.001 0.000 0.291 79 R C 0.387 176.699 176.300 0.021 0.000 1.069 79 R CA 0.105 56.219 56.100 0.022 0.000 1.022 79 R CB 0.453 30.769 30.300 0.027 0.000 0.976 79 R HN -0.009 nan 8.270 nan 0.000 0.443 80 N N 2.786 121.499 118.700 0.022 0.000 2.368 80 N HA -0.012 4.729 4.740 0.001 0.000 0.176 80 N C -0.078 175.450 175.510 0.031 0.000 1.021 80 N CA 0.814 53.878 53.050 0.023 0.000 0.888 80 N CB 0.089 38.588 38.487 0.019 0.000 0.995 80 N HN 0.656 nan 8.380 nan 0.000 0.437 81 A N 2.421 125.264 122.820 0.038 0.000 2.388 81 A HA 0.394 4.714 4.320 0.001 0.000 0.257 81 A C -2.152 175.479 177.584 0.078 0.000 1.095 81 A CA -1.008 51.065 52.037 0.060 0.000 0.791 81 A CB -0.205 18.830 19.000 0.059 0.000 1.029 81 A HN -0.033 nan 8.150 nan 0.000 0.489 82 P HA -0.004 nan 4.420 nan 0.000 0.264 82 P C -0.297 176.988 177.300 -0.025 0.000 1.173 82 P CA 0.657 63.785 63.100 0.048 0.000 0.761 82 P CB 0.367 32.162 31.700 0.158 0.000 0.794 83 S N 1.908 117.441 115.700 -0.278 0.000 2.562 83 S HA 0.503 4.973 4.470 0.001 0.000 0.275 83 S C -0.736 173.444 174.600 -0.699 0.000 1.281 83 S CA -0.068 57.968 58.200 -0.274 0.000 1.045 83 S CB 0.090 63.187 63.200 -0.170 0.000 0.962 83 S HN 0.263 nan 8.310 nan 0.000 0.503 84 Y N -0.069 120.122 120.300 -0.181 0.000 2.441 84 Y HA 0.264 4.814 4.550 0.001 0.000 0.334 84 Y C 1.442 177.161 175.900 -0.301 0.000 1.061 84 Y CA -1.002 56.916 58.100 -0.303 0.000 1.032 84 Y CB 1.076 39.365 38.460 -0.284 0.000 1.266 84 Y HN 0.571 nan 8.280 nan 0.000 0.441 85 T N 1.124 115.502 114.554 -0.292 0.000 2.665 85 T HA -0.286 4.065 4.350 0.001 0.000 0.268 85 T C 2.037 176.579 174.700 -0.264 0.000 1.035 85 T CA 2.327 64.220 62.100 -0.344 0.000 1.151 85 T CB -0.237 68.327 68.868 -0.507 0.000 0.862 85 T HN 0.815 nan 8.240 nan 0.000 0.438 86 A N 0.895 123.583 122.820 -0.220 0.000 1.978 86 A HA -0.187 4.133 4.320 0.001 0.000 0.220 86 A C 2.228 179.748 177.584 -0.107 0.000 1.170 86 A CA 1.988 53.922 52.037 -0.171 0.000 0.636 86 A CB -0.693 18.182 19.000 -0.209 0.000 0.810 86 A HN 0.625 nan 8.150 nan 0.000 0.448 87 Q N -0.797 118.963 119.800 -0.066 0.000 2.119 87 Q HA -0.134 4.207 4.340 0.001 0.000 0.201 87 Q C 1.920 177.928 176.000 0.014 0.000 0.972 87 Q CA 1.887 57.678 55.803 -0.020 0.000 0.847 87 Q CB -0.218 28.546 28.738 0.043 0.000 0.903 87 Q HN 0.600 nan 8.270 nan 0.000 0.433 88 T N 1.360 115.918 114.554 0.006 0.000 2.737 88 T HA -0.093 4.258 4.350 0.001 0.000 0.265 88 T C 1.808 176.595 174.700 0.145 0.000 1.038 88 T CA 1.118 63.264 62.100 0.078 0.000 1.144 88 T CB -0.195 68.680 68.868 0.012 0.000 0.866 88 T HN 0.232 nan 8.240 nan 0.000 0.434 89 L N 0.338 121.572 121.223 0.018 0.000 2.131 89 L HA -0.065 4.276 4.340 0.001 0.000 0.210 89 L C 2.650 179.581 176.870 0.103 0.000 1.092 89 L CA 1.260 56.132 54.840 0.054 0.000 0.759 89 L CB -0.361 41.661 42.059 -0.062 0.000 0.903 89 L HN 0.206 nan 8.230 nan 0.000 0.435 90 K N -0.150 120.276 120.400 0.043 0.000 2.097 90 K HA -0.159 4.161 4.320 0.001 0.000 0.205 90 K C 1.974 178.602 176.600 0.046 0.000 1.050 90 K CA 1.212 57.515 56.287 0.026 0.000 0.938 90 K CB 0.011 32.502 32.500 -0.015 0.000 0.718 90 K HN 0.357 nan 8.250 nan 0.000 0.442 91 E N -0.516 119.725 120.200 0.068 0.000 2.106 91 E HA -0.189 4.161 4.350 0.001 0.000 0.192 91 E C 1.725 178.325 176.600 0.001 0.000 0.984 91 E CA 0.963 57.380 56.400 0.028 0.000 0.806 91 E CB -0.063 29.657 29.700 0.034 0.000 0.750 91 E HN 0.355 nan 8.360 nan 0.000 0.458 92 W N 1.247 122.535 121.300 -0.019 0.000 2.355 92 W HA -0.145 4.516 4.660 0.001 0.000 0.309 92 W C 2.617 179.129 176.519 -0.012 0.000 1.206 92 W CA 1.198 58.538 57.345 -0.008 0.000 1.284 92 W CB -0.260 29.200 29.460 -0.000 0.000 1.145 92 W HN -0.024 nan 8.180 nan 0.000 0.502 93 R N 0.570 121.175 120.500 0.174 0.000 2.083 93 R HA -0.219 4.122 4.340 0.001 0.000 0.237 93 R C 2.056 178.366 176.300 0.018 0.000 1.137 93 R CA 2.243 58.395 56.100 0.087 0.000 0.951 93 R CB -0.729 29.604 30.300 0.056 0.000 0.851 93 R HN 0.277 nan 8.270 nan 0.000 0.434 94 Q N -0.305 119.490 119.800 -0.009 0.000 2.050 94 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 94 Q C 1.980 177.935 176.000 -0.075 0.000 0.980 94 Q CA 2.002 57.781 55.803 -0.039 0.000 0.840 94 Q CB -0.075 28.637 28.738 -0.043 0.000 0.898 94 Q HN 0.518 nan 8.270 nan 0.000 0.424 95 E N -0.039 120.079 120.200 -0.136 0.000 2.208 95 E HA -0.123 4.228 4.350 0.001 0.000 0.193 95 E C 1.905 178.400 176.600 -0.174 0.000 0.988 95 E CA 0.583 56.864 56.400 -0.199 0.000 0.828 95 E CB 0.239 29.723 29.700 -0.359 0.000 0.763 95 E HN 0.282 nan 8.360 nan 0.000 0.478 96 Q N -0.502 119.224 119.800 -0.123 0.000 2.392 96 Q HA 0.167 4.508 4.340 0.001 0.000 0.219 96 Q C 0.801 176.792 176.000 -0.016 0.000 0.895 96 Q CA 0.719 56.487 55.803 -0.058 0.000 0.929 96 Q CB 1.532 30.287 28.738 0.028 0.000 1.077 96 Q HN 0.222 nan 8.270 nan 0.000 0.532 97 G N 2.066 110.858 108.800 -0.013 0.000 2.662 97 G HA2 -0.146 3.815 3.960 0.001 0.000 0.686 97 G HA3 -0.146 3.815 3.960 0.001 0.000 0.686 97 G C -2.329 172.577 174.900 0.010 0.000 1.271 97 G CA -0.296 44.802 45.100 -0.004 0.000 0.816 97 G HN -0.014 nan 8.290 nan 0.000 0.608 98 P HA 0.109 nan 4.420 nan 0.000 0.245 98 P C 0.538 177.845 177.300 0.012 0.000 1.212 98 P CA 1.258 64.363 63.100 0.008 0.000 0.774 98 P CB 0.371 32.073 31.700 0.003 0.000 0.999 99 D N -0.122 120.287 120.400 0.016 0.000 2.349 99 D HA 0.042 4.683 4.640 0.001 0.000 0.214 99 D C -0.153 176.166 176.300 0.032 0.000 1.063 99 D CA 0.012 54.025 54.000 0.021 0.000 0.847 99 D CB 0.094 40.905 40.800 0.018 0.000 0.933 99 D HN -0.100 nan 8.370 nan 0.000 0.513 100 V N 2.443 122.380 119.914 0.038 0.000 2.347 100 V HA 0.354 4.475 4.120 0.001 0.000 0.280 100 V C -2.216 173.909 176.094 0.052 0.000 1.021 100 V CA -1.787 60.546 62.300 0.056 0.000 0.847 100 V CB 1.704 33.573 31.823 0.078 0.000 0.990 100 V HN -0.020 nan 8.190 nan 0.000 0.444 101 P HA 0.233 nan 4.420 nan 0.000 0.267 101 P C -0.913 176.413 177.300 0.043 0.000 1.205 101 P CA -0.141 62.981 63.100 0.037 0.000 0.765 101 P CB 0.550 32.290 31.700 0.066 0.000 0.828 102 L N 3.325 124.548 121.223 0.001 0.000 2.362 102 L HA 0.788 5.128 4.340 0.001 0.000 0.271 102 L C -0.205 176.686 176.870 0.036 0.000 1.002 102 L CA -0.641 54.218 54.840 0.030 0.000 0.818 102 L CB 1.603 43.694 42.059 0.054 0.000 1.298 102 L HN 0.383 nan 8.230 nan 0.000 0.420 103 A N 2.656 125.514 122.820 0.063 0.000 2.449 103 A HA 0.730 5.051 4.320 0.001 0.000 0.302 103 A C -1.682 176.003 177.584 0.169 0.000 1.048 103 A CA -0.429 51.683 52.037 0.126 0.000 0.708 103 A CB 1.213 20.274 19.000 0.102 0.000 1.274 103 A HN 0.423 nan 8.150 nan 0.000 0.410 104 F N 3.705 123.677 119.950 0.037 0.000 2.436 104 F HA 0.656 5.183 4.527 0.001 0.000 0.340 104 F C -0.651 175.199 175.800 0.084 0.000 1.113 104 F CA -1.742 56.296 58.000 0.064 0.000 1.022 104 F CB 0.849 39.920 39.000 0.117 0.000 1.128 104 F HN 0.380 nan 8.300 nan 0.000 0.466 105 I N 7.760 128.192 120.570 -0.230 0.000 2.385 105 I HA 0.412 4.582 4.170 0.001 0.000 0.294 105 I C 0.108 175.905 176.117 -0.533 0.000 0.988 105 I CA -0.525 60.586 61.300 -0.316 0.000 1.265 105 I CB 0.846 38.675 38.000 -0.287 0.000 1.388 105 I HN 0.632 nan 8.210 nan 0.000 0.480 106 I N 1.316 121.690 120.570 -0.327 0.000 3.191 106 I HA 0.839 5.010 4.170 0.001 0.000 0.313 106 I C 0.050 176.137 176.117 -0.050 0.000 1.193 106 I CA -1.000 60.189 61.300 -0.186 0.000 0.968 106 I CB 2.124 40.061 38.000 -0.105 0.000 1.262 106 I HN 0.483 nan 8.210 nan 0.000 0.456 107 G N 0.850 109.672 108.800 0.037 0.000 2.448 107 G HA2 0.263 4.224 3.960 0.001 0.000 0.285 107 G HA3 0.263 4.224 3.960 0.001 0.000 0.285 107 G C 0.111 175.030 174.900 0.032 0.000 1.176 107 G CA -0.461 44.673 45.100 0.056 0.000 0.852 107 G HN 0.912 nan 8.290 nan 0.000 0.530 108 Q N -0.071 119.725 119.800 -0.006 0.000 2.297 108 Q HA -0.145 4.195 4.340 0.001 0.000 0.208 108 Q C 1.371 177.374 176.000 0.006 0.000 0.981 108 Q CA 1.845 57.636 55.803 -0.020 0.000 0.876 108 Q CB 0.081 28.777 28.738 -0.070 0.000 0.921 108 Q HN 0.670 nan 8.270 nan 0.000 0.446 109 D N -0.553 119.811 120.400 -0.059 0.000 2.117 109 D HA -0.094 4.547 4.640 0.001 0.000 0.198 109 D C 1.841 178.219 176.300 0.130 0.000 0.982 109 D CA 1.258 55.260 54.000 0.003 0.000 0.828 109 D CB -0.138 40.634 40.800 -0.046 0.000 0.967 109 D HN 0.148 nan 8.370 nan 0.000 0.464 110 S N 0.733 116.513 115.700 0.133 0.000 2.406 110 S HA -0.074 4.397 4.470 0.001 0.000 0.228 110 S C 1.883 176.666 174.600 0.306 0.000 1.020 110 S CA 0.048 58.374 58.200 0.211 0.000 0.965 110 S CB -0.122 63.218 63.200 0.235 0.000 0.798 110 S HN 0.134 nan 8.310 nan 0.000 0.488 111 L N 1.811 123.173 121.223 0.232 0.000 2.012 111 L HA -0.087 4.254 4.340 0.001 0.000 0.210 111 L C 1.766 178.808 176.870 0.287 0.000 1.073 111 L CA 1.648 56.623 54.840 0.225 0.000 0.748 111 L CB -0.774 41.343 42.059 0.096 0.000 0.891 111 L HN 0.163 nan 8.230 nan 0.000 0.431 112 L N -0.357 121.007 121.223 0.235 0.000 2.129 112 L HA -0.166 4.175 4.340 0.001 0.000 0.212 112 L C 2.086 179.086 176.870 0.216 0.000 1.087 112 L CA 2.155 57.129 54.840 0.223 0.000 0.757 112 L CB -1.683 40.500 42.059 0.207 0.000 0.896 112 L HN 0.672 nan 8.230 nan 0.000 0.434 113 T N -6.027 108.657 114.554 0.218 0.000 3.215 113 T HA 0.081 4.432 4.350 0.001 0.000 0.271 113 T C 1.399 176.200 174.700 0.169 0.000 1.012 113 T CA -0.384 61.815 62.100 0.165 0.000 0.899 113 T CB -0.636 68.308 68.868 0.127 0.000 1.089 113 T HN -0.003 nan 8.240 nan 0.000 0.552 114 F N 3.428 123.412 119.950 0.056 0.000 2.120 114 F HA 0.071 4.599 4.527 0.001 0.000 0.300 114 F C -1.098 174.631 175.800 -0.119 0.000 1.095 114 F CA 0.852 58.885 58.000 0.055 0.000 1.249 114 F CB -0.923 38.164 39.000 0.145 0.000 0.995 114 F HN 0.235 nan 8.300 nan 0.000 0.480 115 P HA -0.078 nan 4.420 nan 0.000 0.228 115 P C 1.472 178.599 177.300 -0.288 0.000 1.151 115 P CA 1.607 64.236 63.100 -0.784 0.000 0.770 115 P CB -0.116 30.488 31.700 -1.828 0.000 0.786 116 T N -2.376 112.117 114.554 -0.101 0.000 2.770 116 T HA -0.103 4.247 4.350 0.001 0.000 0.258 116 T C 0.468 175.302 174.700 0.224 0.000 1.039 116 T CA 0.853 62.976 62.100 0.039 0.000 1.143 116 T CB -0.548 68.368 68.868 0.079 0.000 0.866 116 T HN 0.128 nan 8.240 nan 0.000 0.428 117 W N 3.915 125.204 121.300 -0.018 0.000 2.676 117 W HA 0.360 5.020 4.660 0.001 0.000 0.430 117 W C 0.234 176.711 176.519 -0.070 0.000 0.690 117 W CA -2.741 54.613 57.345 0.015 0.000 2.297 117 W CB -1.143 28.309 29.460 -0.013 0.000 1.361 117 W HN 0.366 nan 8.180 nan 0.000 0.800 118 Y N -0.001 120.213 120.300 -0.143 0.000 2.190 118 Y HA 0.104 4.655 4.550 0.001 0.000 0.405 118 Y C 1.030 176.814 175.900 -0.195 0.000 1.262 118 Y CA 0.707 58.682 58.100 -0.209 0.000 1.867 118 Y CB 0.417 38.858 38.460 -0.033 0.000 1.579 118 Y HN 0.209 nan 8.280 nan 0.000 0.726 119 E N -1.892 118.069 120.200 -0.397 0.000 4.499 119 E HA -0.205 4.145 4.350 0.001 0.000 0.383 119 E C 0.500 176.983 176.600 -0.196 0.000 0.592 119 E CA 0.708 56.797 56.400 -0.520 0.000 1.566 119 E CB -2.141 27.254 29.700 -0.507 0.000 1.902 119 E HN 0.950 nan 8.360 nan 0.000 0.316 120 Y N 0.711 120.928 120.300 -0.138 0.000 2.096 120 Y HA -0.217 4.333 4.550 0.001 0.000 0.278 120 Y C 2.144 178.156 175.900 0.187 0.000 1.192 120 Y CA 2.231 60.404 58.100 0.121 0.000 1.143 120 Y CB -0.697 37.706 38.460 -0.095 0.000 0.963 120 Y HN 0.095 nan 8.280 nan 0.000 0.505 121 E N 0.175 119.940 120.200 -0.725 0.000 2.077 121 E HA -0.152 4.199 4.350 0.001 0.000 0.193 121 E C 2.049 178.582 176.600 -0.112 0.000 0.989 121 E CA 1.922 58.105 56.400 -0.360 0.000 0.800 121 E CB -0.109 29.279 29.700 -0.521 0.000 0.746 121 E HN 0.640 nan 8.360 nan 0.000 0.452 122 T N 0.800 115.261 114.554 -0.155 0.000 2.821 122 T HA -0.098 4.252 4.350 0.001 0.000 0.267 122 T C 1.853 176.536 174.700 -0.029 0.000 1.046 122 T CA 0.882 62.925 62.100 -0.095 0.000 1.139 122 T CB -0.099 68.682 68.868 -0.145 0.000 0.871 122 T HN 0.153 nan 8.240 nan 0.000 0.454 123 I N 0.881 121.466 120.570 0.026 0.000 2.202 123 I HA -0.105 4.065 4.170 0.001 0.000 0.242 123 I C 2.006 178.188 176.117 0.108 0.000 1.091 123 I CA 0.899 62.255 61.300 0.093 0.000 1.368 123 I CB -0.267 37.876 38.000 0.238 0.000 1.058 123 I HN 0.183 nan 8.210 nan 0.000 0.410 124 L N 0.098 121.406 121.223 0.142 0.000 2.362 124 L HA -0.164 4.177 4.340 0.001 0.000 0.219 124 L C 1.824 178.706 176.870 0.020 0.000 1.134 124 L CA 1.548 56.423 54.840 0.059 0.000 0.807 124 L CB -1.247 40.788 42.059 -0.041 0.000 0.927 124 L HN 0.306 nan 8.230 nan 0.000 0.447 125 D N -0.293 120.121 120.400 0.024 0.000 2.194 125 D HA -0.092 4.549 4.640 0.001 0.000 0.204 125 D C 1.777 178.068 176.300 -0.015 0.000 0.964 125 D CA 0.741 54.746 54.000 0.009 0.000 0.846 125 D CB 0.306 41.107 40.800 0.002 0.000 0.962 125 D HN 0.331 nan 8.370 nan 0.000 0.490 126 N N -0.144 118.547 118.700 -0.015 0.000 2.432 126 N HA 0.132 4.873 4.740 0.001 0.000 0.174 126 N C 0.439 175.924 175.510 -0.042 0.000 1.037 126 N CA 0.304 53.343 53.050 -0.019 0.000 0.892 126 N CB 1.320 39.805 38.487 -0.004 0.000 1.049 126 N HN 0.028 nan 8.380 nan 0.000 0.442 127 A N -0.394 122.397 122.820 -0.048 0.000 2.588 127 A HA 0.550 4.870 4.320 0.001 0.000 0.290 127 A C -1.148 176.396 177.584 -0.067 0.000 1.136 127 A CA -0.660 51.326 52.037 -0.085 0.000 0.681 127 A CB 0.983 19.991 19.000 0.014 0.000 1.282 127 A HN 0.063 nan 8.150 nan 0.000 0.421 128 H N -0.957 118.138 119.070 0.043 0.000 2.500 128 H HA 0.641 5.197 4.556 0.001 0.000 0.351 128 H C -1.187 174.172 175.328 0.053 0.000 1.281 128 H CA -0.320 55.740 56.048 0.020 0.000 1.368 128 H CB 1.319 31.075 29.762 -0.010 0.000 1.616 128 H HN 0.357 nan 8.280 nan 0.000 0.591 129 L N 1.710 123.029 121.223 0.160 0.000 2.349 129 L HA 0.347 4.688 4.340 0.001 0.000 0.278 129 L C -0.549 176.337 176.870 0.028 0.000 0.996 129 L CA -0.017 54.862 54.840 0.065 0.000 0.825 129 L CB 0.758 42.771 42.059 -0.076 0.000 1.243 129 L HN 0.404 nan 8.230 nan 0.000 0.412 130 I N 5.097 125.676 120.570 0.015 0.000 2.330 130 I HA 0.353 4.524 4.170 0.001 0.000 0.289 130 I C -0.657 175.435 176.117 -0.040 0.000 1.001 130 I CA -0.755 60.557 61.300 0.021 0.000 1.193 130 I CB 1.587 39.596 38.000 0.016 0.000 1.345 130 I HN 0.176 nan 8.210 nan 0.000 0.461 131 V N 5.911 125.801 119.914 -0.039 0.000 2.350 131 V HA 0.192 4.312 4.120 0.001 0.000 0.276 131 V C 0.054 176.115 176.094 -0.056 0.000 1.028 131 V CA -0.646 61.613 62.300 -0.068 0.000 0.860 131 V CB 1.145 32.918 31.823 -0.084 0.000 0.990 131 V HN 0.767 nan 8.190 nan 0.000 0.453 132 C N 6.167 125.444 119.300 -0.039 0.000 2.464 132 C HA 0.322 4.782 4.460 0.001 0.000 0.370 132 C C 1.128 176.126 174.990 0.013 0.000 1.267 132 C CA -0.619 58.398 59.018 -0.002 0.000 1.781 132 C CB -0.769 26.982 27.740 0.018 0.000 2.431 132 C HN 0.952 nan 8.230 nan 0.000 0.556 133 R N 2.431 122.928 120.500 -0.006 0.000 2.698 133 R HA 0.124 4.464 4.340 0.001 0.000 0.266 133 R C 0.202 176.474 176.300 -0.047 0.000 1.026 133 R CA 0.307 56.385 56.100 -0.037 0.000 1.102 133 R CB 0.359 30.629 30.300 -0.050 0.000 0.978 133 R HN 0.773 nan 8.270 nan 0.000 0.436 134 R N 5.418 125.804 120.500 -0.190 0.000 2.358 134 R HA 0.344 4.685 4.340 0.001 0.000 0.309 134 R C -2.492 173.567 176.300 -0.402 0.000 1.026 134 R CA -1.881 53.915 56.100 -0.506 0.000 0.909 134 R CB 1.266 31.159 30.300 -0.680 0.000 1.153 134 R HN 0.457 nan 8.270 nan 0.000 0.515 135 P HA -0.010 nan 4.420 nan 0.000 0.259 135 P C 0.506 177.688 177.300 -0.197 0.000 1.163 135 P CA 1.773 64.730 63.100 -0.239 0.000 0.760 135 P CB 0.799 32.364 31.700 -0.225 0.000 0.762 136 G N 1.409 110.153 108.800 -0.092 0.000 2.234 136 G HA2 -0.298 3.663 3.960 0.001 0.000 0.260 136 G HA3 -0.298 3.663 3.960 0.001 0.000 0.260 136 G C 0.001 174.917 174.900 0.028 0.000 0.987 136 G CA -0.339 44.735 45.100 -0.044 0.000 0.625 136 G HN 0.436 nan 8.290 nan 0.000 0.532 137 Y N 2.828 123.032 120.300 -0.160 0.000 2.301 137 Y HA 0.522 5.072 4.550 0.001 0.000 0.328 137 Y C -0.998 174.855 175.900 -0.079 0.000 1.242 137 Y CA -1.446 56.583 58.100 -0.118 0.000 1.323 137 Y CB 0.991 39.377 38.460 -0.123 0.000 1.266 137 Y HN 0.124 nan 8.280 nan 0.000 0.527 138 P HA 0.189 nan 4.420 nan 0.000 0.283 138 P C -1.169 176.155 177.300 0.041 0.000 1.278 138 P CA -0.514 62.580 63.100 -0.011 0.000 0.834 138 P CB 1.588 33.248 31.700 -0.067 0.000 1.150 139 L N 1.109 122.350 121.223 0.029 0.000 2.828 139 L HA 0.327 4.668 4.340 0.001 0.000 0.233 139 L C -0.122 176.779 176.870 0.052 0.000 1.250 139 L CA 0.189 55.055 54.840 0.044 0.000 1.125 139 L CB -1.167 40.908 42.059 0.026 0.000 1.432 139 L HN 0.327 nan 8.230 nan 0.000 0.444 140 E N 1.502 121.737 120.200 0.059 0.000 2.260 140 E HA 0.364 4.715 4.350 0.001 0.000 0.266 140 E C -0.629 176.025 176.600 0.091 0.000 0.887 140 E CA -0.841 55.596 56.400 0.062 0.000 0.777 140 E CB 1.934 31.647 29.700 0.023 0.000 1.205 140 E HN 0.084 nan 8.360 nan 0.000 0.414 141 M N 1.464 121.145 119.600 0.135 0.000 2.252 141 M HA 0.102 4.582 4.480 0.001 0.000 0.333 141 M C 1.338 177.715 176.300 0.128 0.000 1.111 141 M CA 0.274 55.678 55.300 0.174 0.000 1.140 141 M CB 0.235 32.993 32.600 0.263 0.000 1.538 141 M HN 0.805 nan 8.290 nan 0.000 0.448 142 A N 2.534 125.434 122.820 0.134 0.000 1.933 142 A HA -0.099 4.221 4.320 0.001 0.000 0.218 142 A C 0.906 178.538 177.584 0.080 0.000 1.175 142 A CA 1.267 53.360 52.037 0.093 0.000 0.628 142 A CB -0.100 18.959 19.000 0.098 0.000 0.814 142 A HN 0.767 nan 8.150 nan 0.000 0.444 143 Q N -0.666 119.208 119.800 0.123 0.000 2.390 143 Q HA 0.239 4.580 4.340 0.001 0.000 0.249 143 Q C -2.077 173.922 176.000 -0.000 0.000 0.996 143 Q CA -1.944 53.878 55.803 0.033 0.000 0.899 143 Q CB 1.033 29.777 28.738 0.010 0.000 1.216 143 Q HN 0.216 nan 8.270 nan 0.000 0.465 144 P HA -0.254 nan 4.420 nan 0.000 0.220 144 P C 1.292 178.574 177.300 -0.031 0.000 1.144 144 P CA 1.401 64.495 63.100 -0.010 0.000 0.800 144 P CB 0.302 31.991 31.700 -0.019 0.000 0.772 145 Q N -1.457 118.256 119.800 -0.145 0.000 2.172 145 Q HA -0.167 4.174 4.340 0.001 0.000 0.200 145 Q C 1.443 177.396 176.000 -0.078 0.000 0.964 145 Q CA 1.392 57.088 55.803 -0.178 0.000 0.855 145 Q CB -1.184 27.346 28.738 -0.347 0.000 0.918 145 Q HN 0.341 nan 8.270 nan 0.000 0.444 146 Y N 0.890 121.234 120.300 0.073 0.000 2.583 146 Y HA -0.070 4.481 4.550 0.001 0.000 0.293 146 Y C 2.392 178.442 175.900 0.250 0.000 1.157 146 Y CA 0.296 58.478 58.100 0.136 0.000 1.315 146 Y CB 0.191 38.668 38.460 0.028 0.000 1.021 146 Y HN 0.205 nan 8.280 nan 0.000 0.536 147 Q N 0.691 120.663 119.800 0.287 0.000 2.197 147 Q HA -0.230 4.111 4.340 0.001 0.000 0.207 147 Q C 1.966 178.092 176.000 0.210 0.000 0.984 147 Q CA 1.626 57.561 55.803 0.220 0.000 0.869 147 Q CB -0.121 28.692 28.738 0.125 0.000 0.906 147 Q HN 0.345 nan 8.270 nan 0.000 0.426 148 Q N -1.312 118.620 119.800 0.220 0.000 2.046 148 Q HA -0.146 4.195 4.340 0.001 0.000 0.200 148 Q C 1.726 177.861 176.000 0.226 0.000 0.975 148 Q CA 1.549 57.461 55.803 0.181 0.000 0.836 148 Q CB -0.808 28.029 28.738 0.166 0.000 0.896 148 Q HN 0.605 nan 8.270 nan 0.000 0.428 149 W N 1.460 122.869 121.300 0.181 0.000 2.315 149 W HA -0.279 4.382 4.660 0.001 0.000 0.323 149 W C 1.983 178.664 176.519 0.271 0.000 1.233 149 W CA 1.746 59.248 57.345 0.262 0.000 1.267 149 W CB -0.750 28.934 29.460 0.373 0.000 1.160 149 W HN 0.205 nan 8.180 nan 0.000 0.474 150 L N 1.604 122.953 121.223 0.210 0.000 1.990 150 L HA -0.246 4.095 4.340 0.001 0.000 0.213 150 L C 2.273 179.057 176.870 -0.144 0.000 1.072 150 L CA 2.661 57.422 54.840 -0.131 0.000 0.755 150 L CB -1.372 40.779 42.059 0.153 0.000 0.889 150 L HN 0.217 nan 8.230 nan 0.000 0.432 151 E N -0.846 119.333 120.200 -0.034 0.000 2.204 151 E HA -0.202 4.148 4.350 0.001 0.000 0.195 151 E C 1.680 178.211 176.600 -0.115 0.000 0.990 151 E CA 1.124 57.491 56.400 -0.054 0.000 0.821 151 E CB -0.145 29.555 29.700 -0.001 0.000 0.750 151 E HN 0.609 nan 8.360 nan 0.000 0.477 152 D N -0.138 120.156 120.400 -0.177 0.000 2.183 152 D HA -0.090 4.551 4.640 0.001 0.000 0.203 152 D C 1.677 177.770 176.300 -0.346 0.000 0.969 152 D CA 0.933 54.773 54.000 -0.266 0.000 0.842 152 D CB -0.045 40.547 40.800 -0.345 0.000 0.957 152 D HN 0.324 nan 8.370 nan 0.000 0.484 153 H N -0.289 118.626 119.070 -0.258 0.000 2.544 153 H HA 0.099 4.655 4.556 0.001 0.000 0.269 153 H C 0.756 175.943 175.328 -0.234 0.000 0.970 153 H CA -0.142 55.742 56.048 -0.274 0.000 1.219 153 H CB 0.321 29.799 29.762 -0.475 0.000 1.421 153 H HN 0.081 nan 8.280 nan 0.000 0.555 154 L N 1.337 122.472 121.223 -0.146 0.000 2.482 154 L HA 0.037 4.377 4.340 0.001 0.000 0.273 154 L C 0.626 177.362 176.870 -0.223 0.000 1.228 154 L CA 1.080 55.809 54.840 -0.184 0.000 0.827 154 L CB 0.637 42.570 42.059 -0.211 0.000 1.099 154 L HN 0.029 nan 8.230 nan 0.000 0.494 155 T N 0.911 115.320 114.554 -0.242 0.000 2.923 155 T HA 0.364 4.715 4.350 0.001 0.000 0.311 155 T C 0.002 174.589 174.700 -0.188 0.000 1.183 155 T CA -0.398 61.569 62.100 -0.222 0.000 1.020 155 T CB 1.303 70.134 68.868 -0.061 0.000 1.165 155 T HN 0.489 nan 8.240 nan 0.000 0.482 156 H N 0.771 119.908 119.070 0.112 0.000 2.755 156 H HA 0.271 4.828 4.556 0.001 0.000 0.273 156 H C 0.323 175.773 175.328 0.204 0.000 1.055 156 H CA -0.204 55.930 56.048 0.143 0.000 1.191 156 H CB 0.594 30.390 29.762 0.056 0.000 1.536 156 H HN 0.370 nan 8.280 nan 0.000 0.529 157 N N 2.056 120.877 118.700 0.201 0.000 2.511 157 N HA 0.102 4.843 4.740 0.001 0.000 0.249 157 N C -2.265 173.184 175.510 -0.101 0.000 0.971 157 N CA -1.688 51.406 53.050 0.074 0.000 0.938 157 N CB 2.342 40.853 38.487 0.039 0.000 1.131 157 N HN -0.128 nan 8.380 nan 0.000 0.505 158 P HA -0.091 nan 4.420 nan 0.000 0.219 158 P C 0.661 177.838 177.300 -0.206 0.000 1.146 158 P CA 1.167 63.933 63.100 -0.556 0.000 0.808 158 P CB 0.433 31.869 31.700 -0.439 0.000 0.779 159 E N -0.457 119.698 120.200 -0.076 0.000 2.160 159 E HA -0.202 4.149 4.350 0.001 0.000 0.195 159 E C 1.292 177.894 176.600 0.002 0.000 0.991 159 E CA 1.057 57.467 56.400 0.016 0.000 0.810 159 E CB -0.476 29.217 29.700 -0.011 0.000 0.742 159 E HN 0.339 nan 8.360 nan 0.000 0.466 160 D N 0.433 120.785 120.400 -0.081 0.000 2.263 160 D HA -0.130 4.511 4.640 0.001 0.000 0.208 160 D C 1.831 178.018 176.300 -0.190 0.000 0.971 160 D CA 0.707 54.650 54.000 -0.096 0.000 0.867 160 D CB -0.098 40.634 40.800 -0.113 0.000 0.929 160 D HN 0.217 nan 8.370 nan 0.000 0.492 161 L N 0.001 121.025 121.223 -0.331 0.000 2.156 161 L HA -0.100 4.240 4.340 0.001 0.000 0.208 161 L C 2.146 178.878 176.870 -0.231 0.000 1.095 161 L CA 0.921 55.473 54.840 -0.480 0.000 0.770 161 L CB -0.266 41.471 42.059 -0.535 0.000 0.914 161 L HN 0.189 nan 8.230 nan 0.000 0.439 162 H N -0.667 118.372 119.070 -0.053 0.000 2.547 162 H HA 0.144 4.700 4.556 0.001 0.000 0.272 162 H C 1.949 177.291 175.328 0.023 0.000 0.971 162 H CA 0.793 56.838 56.048 -0.005 0.000 1.245 162 H CB 0.620 30.360 29.762 -0.036 0.000 1.440 162 H HN 0.339 nan 8.280 nan 0.000 0.540 163 L N 0.139 121.436 121.223 0.123 0.000 2.590 163 L HA 0.157 4.497 4.340 0.001 0.000 0.227 163 L C 0.312 177.237 176.870 0.092 0.000 1.099 163 L CA 0.309 55.203 54.840 0.091 0.000 0.872 163 L CB 0.363 42.459 42.059 0.061 0.000 1.088 163 L HN 0.037 nan 8.230 nan 0.000 0.479 164 Q N -0.750 119.133 119.800 0.140 0.000 2.433 164 Q HA 0.299 4.640 4.340 0.001 0.000 0.279 164 Q C -1.972 174.113 176.000 0.142 0.000 1.105 164 Q CA -1.748 54.142 55.803 0.146 0.000 0.815 164 Q CB 2.528 31.384 28.738 0.197 0.000 1.403 164 Q HN -0.249 nan 8.270 nan 0.000 0.435 165 P HA 0.052 nan 4.420 nan 0.000 0.219 165 P C -0.731 176.345 177.300 -0.373 0.000 1.154 165 P CA 0.767 63.810 63.100 -0.095 0.000 0.826 165 P CB 0.554 32.225 31.700 -0.048 0.000 0.795 166 A N -2.968 119.547 122.820 -0.509 0.000 2.493 166 A HA 0.618 4.939 4.320 0.001 0.000 0.300 166 A C 0.546 177.942 177.584 -0.313 0.000 1.152 166 A CA -0.024 51.576 52.037 -0.729 0.000 0.643 166 A CB 0.363 19.199 19.000 -0.273 0.000 1.316 166 A HN 0.166 nan 8.150 nan 0.000 0.469 167 G N -1.055 107.709 108.800 -0.060 0.000 2.258 167 G HA2 -0.149 3.811 3.960 0.001 0.000 0.233 167 G HA3 -0.149 3.811 3.960 0.001 0.000 0.233 167 G C 0.204 175.237 174.900 0.222 0.000 1.006 167 G CA 0.652 45.825 45.100 0.122 0.000 0.620 167 G HN 0.755 nan 8.290 nan 0.000 0.511 168 K N 0.331 120.995 120.400 0.440 0.000 2.123 168 K HA 0.791 5.112 4.320 0.001 0.000 0.248 168 K C -0.003 176.618 176.600 0.034 0.000 0.969 168 K CA -0.678 55.690 56.287 0.134 0.000 0.882 168 K CB 1.675 34.115 32.500 -0.100 0.000 1.080 168 K HN 0.302 nan 8.250 nan 0.000 0.441 169 I N 2.120 122.662 120.570 -0.047 0.000 2.439 169 I HA 0.217 4.388 4.170 0.001 0.000 0.285 169 I C -1.214 174.886 176.117 -0.030 0.000 1.021 169 I CA -0.987 60.266 61.300 -0.080 0.000 1.091 169 I CB 1.315 39.203 38.000 -0.188 0.000 1.242 169 I HN 0.490 nan 8.210 nan 0.000 0.439 170 Y N 7.219 127.437 120.300 -0.136 0.000 2.409 170 Y HA 0.562 5.112 4.550 0.001 0.000 0.343 170 Y C -1.350 174.506 175.900 -0.074 0.000 0.973 170 Y CA -0.998 57.035 58.100 -0.111 0.000 1.064 170 Y CB 1.861 40.248 38.460 -0.122 0.000 1.207 170 Y HN 0.492 nan 8.280 nan 0.000 0.452 171 L N 6.533 127.318 121.223 -0.731 0.000 2.259 171 L HA 0.739 5.080 4.340 0.001 0.000 0.288 171 L C -0.459 175.957 176.870 -0.758 0.000 1.051 171 L CA -0.187 54.343 54.840 -0.517 0.000 0.824 171 L CB 0.162 42.040 42.059 -0.300 0.000 1.206 171 L HN 0.775 nan 8.230 nan 0.000 0.429 172 A N 4.482 127.082 122.820 -0.367 0.000 2.331 172 A HA 0.391 4.712 4.320 0.001 0.000 0.283 172 A C 0.396 177.940 177.584 -0.066 0.000 1.142 172 A CA -0.523 51.454 52.037 -0.100 0.000 0.812 172 A CB 0.118 19.200 19.000 0.137 0.000 1.074 172 A HN 0.774 nan 8.150 nan 0.000 0.497 173 E N 2.195 122.384 120.200 -0.018 0.000 2.346 173 E HA 0.125 4.476 4.350 0.001 0.000 0.317 173 E C -0.170 176.441 176.600 0.020 0.000 1.404 173 E CA -0.145 56.248 56.400 -0.011 0.000 1.534 173 E CB -0.824 28.874 29.700 -0.004 0.000 1.309 173 E HN 0.550 nan 8.360 nan 0.000 0.499 174 T N -0.150 114.421 114.554 0.029 0.000 2.882 174 T HA 0.359 4.710 4.350 0.001 0.000 0.287 174 T C -1.841 172.894 174.700 0.058 0.000 1.014 174 T CA -1.792 60.341 62.100 0.054 0.000 1.049 174 T CB 1.192 70.100 68.868 0.067 0.000 1.001 174 T HN 0.167 nan 8.240 nan 0.000 0.525 175 P HA 0.236 nan 4.420 nan 0.000 0.274 175 P C -1.365 175.943 177.300 0.013 0.000 1.246 175 P CA -0.579 62.507 63.100 -0.023 0.000 0.795 175 P CB 0.745 32.407 31.700 -0.065 0.000 1.006 176 W N 2.029 123.118 121.300 -0.352 0.000 2.761 176 W HA 0.610 5.271 4.660 0.001 0.000 0.340 176 W C -1.881 174.337 176.519 -0.501 0.000 1.072 176 W CA -0.536 56.659 57.345 -0.249 0.000 1.215 176 W CB 1.334 30.705 29.460 -0.148 0.000 1.420 176 W HN 0.137 nan 8.180 nan 0.000 0.519 177 F N 4.291 123.637 119.950 -1.007 0.000 2.540 177 F HA 0.222 4.749 4.527 0.001 0.000 0.317 177 F C 0.481 175.371 175.800 -1.517 0.000 1.104 177 F CA -1.074 56.371 58.000 -0.925 0.000 0.913 177 F CB 1.478 40.225 39.000 -0.421 0.000 1.170 177 F HN 0.294 nan 8.300 nan 0.000 0.450 178 N N 4.402 122.585 118.700 -0.861 0.000 3.050 178 N HA 0.274 5.015 4.740 0.001 0.000 0.289 178 N C -1.120 174.214 175.510 -0.293 0.000 1.209 178 N CA 0.368 53.087 53.050 -0.552 0.000 1.154 178 N CB -0.436 38.018 38.487 -0.055 0.000 1.444 178 N HN 0.536 nan 8.380 nan 0.000 0.529 179 I N 0.224 120.574 120.570 -0.366 0.000 2.686 179 I HA 0.282 4.453 4.170 0.001 0.000 0.295 179 I C -0.443 175.373 176.117 -0.502 0.000 1.114 179 I CA -0.828 60.231 61.300 -0.402 0.000 1.038 179 I CB 2.160 39.877 38.000 -0.472 0.000 1.238 179 I HN 0.176 nan 8.210 nan 0.000 0.420 180 S N 3.497 118.894 115.700 -0.506 0.000 2.540 180 S HA 0.655 5.126 4.470 0.001 0.000 0.275 180 S C 0.413 174.828 174.600 -0.310 0.000 1.123 180 S CA -0.096 57.897 58.200 -0.346 0.000 0.907 180 S CB 1.963 65.089 63.200 -0.124 0.000 1.081 180 S HN 0.789 nan 8.310 nan 0.000 0.476 181 A N 2.961 125.750 122.820 -0.052 0.000 1.917 181 A HA -0.019 4.301 4.320 0.001 0.000 0.219 181 A C 2.079 179.609 177.584 -0.090 0.000 1.182 181 A CA 2.604 54.652 52.037 0.019 0.000 0.633 181 A CB -1.895 17.201 19.000 0.160 0.000 0.819 181 A HN 0.970 nan 8.150 nan 0.000 0.448 182 T N 0.381 114.897 114.554 -0.063 0.000 2.652 182 T HA -0.155 4.195 4.350 0.001 0.000 0.267 182 T C 1.796 176.441 174.700 -0.092 0.000 1.039 182 T CA 1.724 63.784 62.100 -0.066 0.000 1.153 182 T CB -0.467 68.377 68.868 -0.040 0.000 0.863 182 T HN 0.450 nan 8.240 nan 0.000 0.428 183 I N 0.413 120.921 120.570 -0.104 0.000 2.226 183 I HA -0.112 4.058 4.170 0.001 0.000 0.245 183 I C 2.273 178.312 176.117 -0.130 0.000 1.100 183 I CA 1.161 62.398 61.300 -0.104 0.000 1.374 183 I CB -0.419 37.518 38.000 -0.104 0.000 1.057 183 I HN 0.201 nan 8.210 nan 0.000 0.413 184 I N 0.356 120.819 120.570 -0.179 0.000 2.163 184 I HA -0.314 3.856 4.170 0.001 0.000 0.243 184 I C 2.764 178.751 176.117 -0.216 0.000 1.085 184 I CA 1.472 62.653 61.300 -0.198 0.000 1.347 184 I CB -0.351 37.508 38.000 -0.235 0.000 1.044 184 I HN 0.147 nan 8.210 nan 0.000 0.408 185 R N 0.572 120.914 120.500 -0.263 0.000 2.083 185 R HA -0.191 4.149 4.340 0.001 0.000 0.237 185 R C 2.214 178.452 176.300 -0.104 0.000 1.137 185 R CA 1.682 57.624 56.100 -0.263 0.000 0.951 185 R CB -0.310 29.868 30.300 -0.203 0.000 0.851 185 R HN 0.474 nan 8.270 nan 0.000 0.434 186 E N 0.149 120.301 120.200 -0.080 0.000 2.085 186 E HA -0.213 4.138 4.350 0.001 0.000 0.194 186 E C 2.135 178.710 176.600 -0.041 0.000 0.994 186 E CA 1.097 57.470 56.400 -0.044 0.000 0.801 186 E CB -0.121 29.555 29.700 -0.040 0.000 0.743 186 E HN 0.325 nan 8.360 nan 0.000 0.453 187 R N 0.563 121.028 120.500 -0.059 0.000 2.096 187 R HA -0.070 4.270 4.340 0.001 0.000 0.235 187 R C 2.546 178.825 176.300 -0.035 0.000 1.127 187 R CA 0.857 56.929 56.100 -0.047 0.000 0.968 187 R CB -0.299 29.964 30.300 -0.061 0.000 0.861 187 R HN 0.176 nan 8.270 nan 0.000 0.440 188 L N 0.512 121.710 121.223 -0.042 0.000 2.046 188 L HA -0.213 4.128 4.340 0.001 0.000 0.208 188 L C 2.778 179.658 176.870 0.015 0.000 1.077 188 L CA 1.415 56.250 54.840 -0.008 0.000 0.747 188 L CB -0.435 41.629 42.059 0.008 0.000 0.896 188 L HN 0.314 nan 8.230 nan 0.000 0.432 189 Q N -0.072 119.738 119.800 0.016 0.000 2.230 189 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 189 Q C 1.518 177.523 176.000 0.008 0.000 0.963 189 Q CA 0.935 56.752 55.803 0.022 0.000 0.866 189 Q CB 0.213 28.967 28.738 0.026 0.000 0.931 189 Q HN 0.452 nan 8.270 nan 0.000 0.452 190 N N -0.306 118.393 118.700 -0.002 0.000 2.461 190 N HA 0.027 4.768 4.740 0.001 0.000 0.188 190 N C 0.571 176.078 175.510 -0.004 0.000 1.134 190 N CA 0.991 54.038 53.050 -0.004 0.000 0.878 190 N CB 0.694 39.175 38.487 -0.009 0.000 0.972 190 N HN 0.439 nan 8.380 nan 0.000 0.456 191 G N 1.104 109.902 108.800 -0.003 0.000 2.160 191 G HA2 -0.282 3.679 3.960 0.001 0.000 0.251 191 G HA3 -0.282 3.679 3.960 0.001 0.000 0.251 191 G C -0.196 174.701 174.900 -0.006 0.000 1.008 191 G CA 0.156 45.254 45.100 -0.002 0.000 0.724 191 G HN 0.416 nan 8.290 nan 0.000 0.514 192 E N 0.131 120.324 120.200 -0.011 0.000 2.283 192 E HA 0.518 4.869 4.350 0.001 0.000 0.267 192 E C 0.401 176.990 176.600 -0.017 0.000 1.045 192 E CA -0.174 56.218 56.400 -0.014 0.000 0.884 192 E CB 1.162 30.851 29.700 -0.018 0.000 1.106 192 E HN 0.144 nan 8.360 nan 0.000 0.408 193 S N 0.466 116.157 115.700 -0.015 0.000 2.531 193 S HA 0.039 4.510 4.470 0.001 0.000 0.279 193 S C 0.056 174.640 174.600 -0.028 0.000 1.305 193 S CA -0.631 57.559 58.200 -0.016 0.000 1.058 193 S CB 0.110 63.306 63.200 -0.007 0.000 0.899 193 S HN 0.622 nan 8.310 nan 0.000 0.493 194 C N 4.329 123.608 119.300 -0.035 0.000 3.115 194 C HA 0.327 4.787 4.460 0.001 0.000 0.277 194 C C 1.944 176.902 174.990 -0.054 0.000 1.460 194 C CA -0.657 58.326 59.018 -0.059 0.000 1.789 194 C CB -1.615 26.076 27.740 -0.082 0.000 2.674 194 C HN 1.071 nan 8.230 nan 0.000 0.582 195 E N 1.819 122.006 120.200 -0.022 0.000 2.130 195 E HA -0.246 4.105 4.350 0.001 0.000 0.196 195 E C 0.754 177.373 176.600 0.032 0.000 0.998 195 E CA 1.376 57.776 56.400 -0.001 0.000 0.806 195 E CB 0.059 29.769 29.700 0.015 0.000 0.738 195 E HN 0.560 nan 8.360 nan 0.000 0.459 196 D N -0.336 120.089 120.400 0.043 0.000 2.325 196 D HA 0.044 4.684 4.640 0.001 0.000 0.225 196 D C 1.246 177.635 176.300 0.150 0.000 1.096 196 D CA 0.218 54.289 54.000 0.118 0.000 0.844 196 D CB 0.433 41.279 40.800 0.077 0.000 0.925 196 D HN 0.325 nan 8.370 nan 0.000 0.513 197 L N -0.449 120.758 121.223 -0.028 0.000 2.575 197 L HA 0.162 4.503 4.340 0.001 0.000 0.228 197 L C -0.173 176.381 176.870 -0.527 0.000 1.075 197 L CA 0.229 54.978 54.840 -0.152 0.000 0.867 197 L CB 0.221 42.171 42.059 -0.180 0.000 1.097 197 L HN -0.054 nan 8.230 nan 0.000 0.485 198 L N -4.866 115.840 121.223 -0.863 0.000 2.720 198 L HA 0.682 5.023 4.340 0.001 0.000 0.261 198 L C -3.042 173.221 176.870 -1.013 0.000 1.046 198 L CA -2.822 51.337 54.840 -1.136 0.000 0.886 198 L CB -0.444 41.370 42.059 -0.408 0.000 1.493 198 L HN -0.283 nan 8.230 nan 0.000 0.407 199 P HA 0.090 nan 4.420 nan 0.000 0.266 199 P C 0.662 177.919 177.300 -0.072 0.000 1.195 199 P CA 0.052 63.065 63.100 -0.144 0.000 0.768 199 P CB 0.684 32.362 31.700 -0.036 0.000 0.838 200 E N 5.064 125.272 120.200 0.014 0.000 2.097 200 E HA -0.193 4.157 4.350 0.001 0.000 0.196 200 E C -0.982 175.636 176.600 0.031 0.000 1.000 200 E CA 2.231 58.645 56.400 0.023 0.000 0.804 200 E CB -1.734 27.992 29.700 0.044 0.000 0.740 200 E HN 0.335 nan 8.360 nan 0.000 0.454 201 P HA -0.092 nan 4.420 nan 0.000 0.218 201 P C 1.677 179.022 177.300 0.075 0.000 1.149 201 P CA 0.924 64.051 63.100 0.045 0.000 0.817 201 P CB 0.067 31.775 31.700 0.014 0.000 0.785 202 V N -0.565 119.374 119.914 0.042 0.000 2.346 202 V HA -0.161 3.960 4.120 0.001 0.000 0.244 202 V C 2.368 178.545 176.094 0.138 0.000 1.037 202 V CA 1.281 63.633 62.300 0.086 0.000 1.029 202 V CB -1.105 30.729 31.823 0.017 0.000 0.663 202 V HN 0.096 nan 8.190 nan 0.000 0.454 203 L N -0.092 121.167 121.223 0.060 0.000 2.046 203 L HA -0.208 4.133 4.340 0.001 0.000 0.208 203 L C 2.603 179.518 176.870 0.074 0.000 1.077 203 L CA 2.216 57.088 54.840 0.053 0.000 0.747 203 L CB -0.513 41.548 42.059 0.002 0.000 0.896 203 L HN 0.417 nan 8.230 nan 0.000 0.432 204 T N -1.272 113.330 114.554 0.080 0.000 2.708 204 T HA -0.281 4.070 4.350 0.001 0.000 0.266 204 T C 1.582 176.342 174.700 0.100 0.000 1.037 204 T CA 1.709 63.855 62.100 0.076 0.000 1.146 204 T CB -0.504 68.410 68.868 0.078 0.000 0.865 204 T HN 0.394 nan 8.240 nan 0.000 0.435 205 Y N 1.621 121.936 120.300 0.025 0.000 2.128 205 Y HA -0.142 4.409 4.550 0.001 0.000 0.284 205 Y C 2.075 177.979 175.900 0.008 0.000 1.154 205 Y CA 0.837 58.950 58.100 0.021 0.000 1.149 205 Y CB -0.607 37.888 38.460 0.059 0.000 0.976 205 Y HN 0.175 nan 8.280 nan 0.000 0.505 206 I N 0.291 120.898 120.570 0.062 0.000 2.194 206 I HA -0.414 3.757 4.170 0.001 0.000 0.246 206 I C 2.000 178.068 176.117 -0.082 0.000 1.093 206 I CA 1.612 62.910 61.300 -0.004 0.000 1.355 206 I CB -0.460 37.638 38.000 0.163 0.000 1.046 206 I HN 0.344 nan 8.210 nan 0.000 0.413 207 N N 0.428 119.103 118.700 -0.042 0.000 2.106 207 N HA -0.178 4.563 4.740 0.001 0.000 0.188 207 N C 1.853 177.306 175.510 -0.096 0.000 1.029 207 N CA 1.208 54.230 53.050 -0.047 0.000 0.848 207 N CB -0.349 38.129 38.487 -0.016 0.000 1.007 207 N HN 0.452 nan 8.380 nan 0.000 0.423 208 Q N 0.503 120.228 119.800 -0.124 0.000 2.061 208 Q HA -0.079 4.261 4.340 0.001 0.000 0.204 208 Q C 1.655 177.524 176.000 -0.218 0.000 0.984 208 Q CA 1.141 56.857 55.803 -0.146 0.000 0.846 208 Q CB 0.016 28.675 28.738 -0.132 0.000 0.902 208 Q HN 0.384 nan 8.270 nan 0.000 0.421 209 Q N -1.032 118.551 119.800 -0.363 0.000 2.432 209 Q HA 0.037 4.377 4.340 0.001 0.000 0.205 209 Q C 0.781 176.635 176.000 -0.244 0.000 0.945 209 Q CA 0.876 56.453 55.803 -0.377 0.000 0.924 209 Q CB 0.658 29.014 28.738 -0.637 0.000 1.016 209 Q HN 0.551 nan 8.270 nan 0.000 0.503 210 G N 1.685 110.372 108.800 -0.187 0.000 2.272 210 G HA2 -0.263 3.698 3.960 0.001 0.000 0.280 210 G HA3 -0.263 3.698 3.960 0.001 0.000 0.280 210 G C -0.106 174.707 174.900 -0.145 0.000 1.067 210 G CA 0.051 45.075 45.100 -0.127 0.000 0.902 210 G HN 0.227 nan 8.290 nan 0.000 0.500 211 L N -1.287 119.826 121.223 -0.183 0.000 2.439 211 L HA 0.526 4.866 4.340 0.001 0.000 0.261 211 L C 1.527 178.298 176.870 -0.166 0.000 1.153 211 L CA -0.811 53.845 54.840 -0.307 0.000 0.808 211 L CB 0.483 42.251 42.059 -0.484 0.000 1.126 211 L HN 0.404 nan 8.230 nan 0.000 0.460 212 Y N -0.995 119.290 120.300 -0.024 0.000 4.177 212 Y HA -0.289 4.261 4.550 0.001 0.000 0.227 212 Y C 0.656 176.544 175.900 -0.020 0.000 1.154 212 Y CA -0.338 57.753 58.100 -0.016 0.000 1.887 212 Y CB -1.654 36.800 38.460 -0.010 0.000 1.594 212 Y HN 0.596 nan 8.280 nan 0.000 0.668 213 R N 0.000 120.527 120.500 0.044 0.000 2.786 213 R HA 0.000 4.341 4.340 0.001 0.000 0.208 213 R CA 0.000 56.115 56.100 0.024 0.000 0.921 213 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535