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 1cjd_1_B DATA FIRST_RESID 13 DATA SEQUENCE AALRNQQAMA ANLQARQIVL QQSYPVIQQV ETQTFDPANR SVFDVTPANV DATA SEQUENCE GIVKGFLVKV TAAITNNHAT EAVALTDFGP ANLVQRVIYY DPDNQRHTET DATA SEQUENCE SGWHLHFVNT AKQGAPFLSS MVTDSPIKYG DVMNVIDAPA TIAAGATGEL DATA SEQUENCE TMYYWVPLAY SETDLTGAVL ANVPQSKQRL KLEFANNNTA FAAVGANPLE DATA SEQUENCE AIYQGAGAAD CEFEEISYTV YQSYLDQLPV GQNGYILPLI DLSTLYNLEN DATA SEQUENCE SAQAGLTPNV DFVVQYANLY RYLSTIAVFD NGGSFNAGTD INYLSQRTAN DATA SEQUENCE FSDTRKLDPK TWAAQTRRRI ATDFPKGVYY CDNRDKPIYT LQYGNVGFVV DATA SEQUENCE NPKTVNQNAR LLMGYEYFTS RT 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.588 177.584 0.007 0.000 1.274 13 A CA 0.000 52.041 52.037 0.006 0.000 0.836 13 A CB 0.000 19.003 19.000 0.006 0.000 0.831 14 A N 0.364 123.188 122.820 0.007 0.000 2.345 14 A HA 0.507 4.827 4.320 -0.000 0.000 0.225 14 A C 1.900 179.487 177.584 0.006 0.000 1.243 14 A CA 1.217 53.259 52.037 0.008 0.000 0.875 14 A CB -0.574 18.432 19.000 0.010 0.000 0.929 14 A HN 1.934 nan 8.150 nan 0.000 0.502 15 L N -0.962 120.264 121.223 0.005 0.000 2.072 15 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 15 L C 2.854 179.726 176.870 0.002 0.000 1.079 15 L CA 2.426 57.268 54.840 0.003 0.000 0.752 15 L CB -2.337 39.724 42.059 0.003 0.000 0.906 15 L HN 0.665 nan 8.230 nan 0.000 0.436 16 R N 0.453 120.955 120.500 0.003 0.000 2.153 16 R HA -0.307 4.033 4.340 -0.000 0.000 0.252 16 R C 2.141 178.442 176.300 0.002 0.000 1.158 16 R CA 2.299 58.401 56.100 0.003 0.000 0.975 16 R CB -2.171 28.132 30.300 0.005 0.000 0.871 16 R HN 0.922 nan 8.270 nan 0.000 0.450 17 N N 0.101 118.802 118.700 0.002 0.000 2.051 17 N HA -0.233 4.507 4.740 -0.000 0.000 0.192 17 N C 2.233 177.739 175.510 -0.006 0.000 1.049 17 N CA 1.551 54.600 53.050 -0.001 0.000 0.845 17 N CB -0.181 38.306 38.487 0.001 0.000 1.031 17 N HN 0.765 nan 8.380 nan 0.000 0.425 18 Q N 0.072 119.869 119.800 -0.005 0.000 2.368 18 Q HA -0.176 4.164 4.340 -0.000 0.000 0.210 18 Q C 1.556 177.552 176.000 -0.007 0.000 0.982 18 Q CA 1.114 56.913 55.803 -0.008 0.000 0.884 18 Q CB -0.096 28.639 28.738 -0.005 0.000 0.933 18 Q HN 0.547 nan 8.270 nan 0.000 0.460 19 Q N 0.645 120.442 119.800 -0.004 0.000 2.033 19 Q HA -0.025 4.315 4.340 -0.000 0.000 0.196 19 Q C 2.292 178.289 176.000 -0.005 0.000 0.970 19 Q CA 1.346 57.147 55.803 -0.003 0.000 0.828 19 Q CB -0.263 28.475 28.738 -0.001 0.000 0.895 19 Q HN 0.550 nan 8.270 nan 0.000 0.440 20 A N 1.298 124.115 122.820 -0.005 0.000 1.978 20 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 20 A C 2.153 179.729 177.584 -0.014 0.000 1.170 20 A CA 1.347 53.380 52.037 -0.007 0.000 0.636 20 A CB -0.422 18.574 19.000 -0.006 0.000 0.810 20 A HN 0.237 nan 8.150 nan 0.000 0.448 21 M N -0.576 119.014 119.600 -0.018 0.000 2.067 21 M HA -0.132 4.348 4.480 -0.000 0.000 0.260 21 M C 2.619 178.906 176.300 -0.021 0.000 1.069 21 M CA 1.720 57.004 55.300 -0.026 0.000 1.117 21 M CB -1.406 31.177 32.600 -0.027 0.000 1.334 21 M HN 0.471 nan 8.290 nan 0.000 0.407 22 A N 0.455 123.267 122.820 -0.015 0.000 1.908 22 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 22 A C 2.422 180.001 177.584 -0.008 0.000 1.181 22 A CA 2.290 54.321 52.037 -0.011 0.000 0.627 22 A CB -0.906 18.090 19.000 -0.007 0.000 0.818 22 A HN 0.523 nan 8.150 nan 0.000 0.445 23 A N -0.009 122.807 122.820 -0.006 0.000 1.929 23 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 23 A C 1.932 179.514 177.584 -0.003 0.000 1.176 23 A CA 1.902 53.938 52.037 -0.002 0.000 0.628 23 A CB -0.725 18.276 19.000 0.001 0.000 0.816 23 A HN 0.676 nan 8.150 nan 0.000 0.444 24 N N -0.498 118.195 118.700 -0.011 0.000 2.084 24 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 24 N C 1.623 177.123 175.510 -0.017 0.000 1.030 24 N CA 1.349 54.390 53.050 -0.016 0.000 0.849 24 N CB -0.217 38.252 38.487 -0.030 0.000 1.012 24 N HN 0.231 nan 8.380 nan 0.000 0.423 25 L N 1.090 122.301 121.223 -0.019 0.000 2.017 25 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 25 L C 2.236 179.102 176.870 -0.007 0.000 1.073 25 L CA 1.644 56.474 54.840 -0.017 0.000 0.745 25 L CB -1.537 40.511 42.059 -0.018 0.000 0.894 25 L HN 0.372 nan 8.230 nan 0.000 0.432 26 Q N -0.547 119.251 119.800 -0.004 0.000 2.014 26 Q HA -0.214 4.126 4.340 -0.000 0.000 0.207 26 Q C 2.180 178.184 176.000 0.007 0.000 0.993 26 Q CA 2.248 58.052 55.803 0.002 0.000 0.850 26 Q CB -0.349 28.391 28.738 0.003 0.000 0.916 26 Q HN 0.586 nan 8.270 nan 0.000 0.417 27 A N 0.867 123.692 122.820 0.008 0.000 1.933 27 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 27 A C 2.158 179.750 177.584 0.013 0.000 1.175 27 A CA 1.601 53.648 52.037 0.015 0.000 0.628 27 A CB -0.583 18.427 19.000 0.018 0.000 0.814 27 A HN 0.335 nan 8.150 nan 0.000 0.444 28 R N -0.513 119.990 120.500 0.005 0.000 2.083 28 R HA -0.227 4.113 4.340 -0.000 0.000 0.237 28 R C 2.347 178.652 176.300 0.009 0.000 1.137 28 R CA 2.095 58.197 56.100 0.004 0.000 0.951 28 R CB -0.361 29.936 30.300 -0.005 0.000 0.851 28 R HN 0.669 nan 8.270 nan 0.000 0.434 29 Q N 0.240 120.045 119.800 0.007 0.000 2.030 29 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 29 Q C 2.208 178.217 176.000 0.014 0.000 0.986 29 Q CA 2.312 58.121 55.803 0.009 0.000 0.843 29 Q CB -0.158 28.584 28.738 0.006 0.000 0.904 29 Q HN 0.413 nan 8.270 nan 0.000 0.420 30 I N -0.444 120.136 120.570 0.017 0.000 2.208 30 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 30 I C 2.146 178.280 176.117 0.028 0.000 1.097 30 I CA 0.862 62.176 61.300 0.023 0.000 1.363 30 I CB -0.295 37.721 38.000 0.027 0.000 1.051 30 I HN 0.086 nan 8.210 nan 0.000 0.413 31 V N 0.937 120.867 119.914 0.027 0.000 2.343 31 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 31 V C 2.346 178.457 176.094 0.029 0.000 1.051 31 V CA 1.779 64.096 62.300 0.028 0.000 1.036 31 V CB -0.403 31.432 31.823 0.020 0.000 0.654 31 V HN 0.364 nan 8.190 nan 0.000 0.451 32 L N -0.858 120.379 121.223 0.023 0.000 2.093 32 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 32 L C 2.667 179.551 176.870 0.024 0.000 1.085 32 L CA 1.122 55.975 54.840 0.022 0.000 0.755 32 L CB -0.527 41.540 42.059 0.015 0.000 0.904 32 L HN 0.293 nan 8.230 nan 0.000 0.435 33 Q N -0.269 119.544 119.800 0.023 0.000 2.049 33 Q HA -0.154 4.186 4.340 -0.000 0.000 0.198 33 Q C 2.272 178.291 176.000 0.032 0.000 0.971 33 Q CA 1.478 57.294 55.803 0.023 0.000 0.833 33 Q CB -0.028 28.721 28.738 0.019 0.000 0.896 33 Q HN 0.479 nan 8.270 nan 0.000 0.434 34 Q N 0.180 120.001 119.800 0.035 0.000 2.089 34 Q HA 0.031 4.371 4.340 -0.000 0.000 0.195 34 Q C 1.180 177.211 176.000 0.051 0.000 0.963 34 Q CA 0.612 56.438 55.803 0.039 0.000 0.834 34 Q CB -0.379 28.383 28.738 0.040 0.000 0.906 34 Q HN 0.327 nan 8.270 nan 0.000 0.452 35 S N 1.172 116.909 115.700 0.060 0.000 2.596 35 S HA 0.191 4.661 4.470 -0.000 0.000 0.260 35 S C -0.174 174.521 174.600 0.159 0.000 1.336 35 S CA -0.667 57.586 58.200 0.088 0.000 0.993 35 S CB 0.354 63.601 63.200 0.078 0.000 0.923 35 S HN 0.284 nan 8.310 nan 0.000 0.567 36 Y N -0.291 120.004 120.300 -0.008 0.000 2.376 36 Y HA 0.741 5.291 4.550 0.000 0.000 0.340 36 Y C -3.310 172.543 175.900 -0.078 0.000 0.965 36 Y CA -4.205 53.875 58.100 -0.033 0.000 1.078 36 Y CB 0.775 39.222 38.460 -0.021 0.000 1.193 36 Y HN 0.447 nan 8.280 nan 0.000 0.452 37 P HA 0.346 nan 4.420 nan 0.000 0.280 37 P C -1.014 176.028 177.300 -0.430 0.000 1.244 37 P CA -0.075 62.892 63.100 -0.221 0.000 0.784 37 P CB 2.327 33.935 31.700 -0.153 0.000 0.913 38 V N 4.396 123.991 119.914 -0.530 0.000 2.925 38 V HA 0.505 4.625 4.120 -0.000 0.000 0.311 38 V C -0.059 175.766 176.094 -0.449 0.000 1.104 38 V CA -0.760 61.177 62.300 -0.604 0.000 0.954 38 V CB 2.525 33.800 31.823 -0.913 0.000 1.022 38 V HN 0.517 nan 8.190 nan 0.000 0.427 39 I N 3.852 124.294 120.570 -0.214 0.000 2.478 39 I HA 0.670 4.840 4.170 -0.000 0.000 0.287 39 I C -0.749 175.438 176.117 0.117 0.000 1.042 39 I CA -0.002 61.291 61.300 -0.013 0.000 1.067 39 I CB 1.543 39.539 38.000 -0.006 0.000 1.233 39 I HN 0.944 nan 8.210 nan 0.000 0.431 40 Q N 5.432 125.397 119.800 0.276 0.000 2.416 40 Q HA 0.369 4.709 4.340 -0.000 0.000 0.281 40 Q C -1.406 174.810 176.000 0.361 0.000 1.067 40 Q CA -0.969 55.034 55.803 0.334 0.000 0.809 40 Q CB 1.726 30.621 28.738 0.261 0.000 1.418 40 Q HN 0.690 nan 8.270 nan 0.000 0.411 41 Q N 1.130 121.080 119.800 0.249 0.000 2.300 41 Q HA 0.153 4.493 4.340 -0.000 0.000 0.280 41 Q C 0.009 176.017 176.000 0.014 0.000 1.033 41 Q CA 0.270 56.014 55.803 -0.099 0.000 0.903 41 Q CB 1.056 29.656 28.738 -0.230 0.000 1.195 41 Q HN 0.711 nan 8.270 nan 0.000 0.386 42 V N 0.274 120.194 119.914 0.011 0.000 3.379 42 V HA 0.387 4.507 4.120 -0.000 0.000 0.249 42 V C 0.277 176.392 176.094 0.035 0.000 1.184 42 V CA 0.586 62.927 62.300 0.069 0.000 1.106 42 V CB 0.053 31.963 31.823 0.146 0.000 0.826 42 V HN 0.870 nan 8.190 nan 0.000 0.465 43 E N -0.759 119.441 120.200 0.001 0.000 2.388 43 E HA 0.520 4.870 4.350 -0.000 0.000 0.282 43 E C -1.652 174.898 176.600 -0.083 0.000 1.026 43 E CA -0.323 56.077 56.400 0.001 0.000 0.820 43 E CB 2.240 32.002 29.700 0.104 0.000 1.226 43 E HN 0.230 nan 8.360 nan 0.000 0.432 44 T N 2.810 117.246 114.554 -0.197 0.000 2.933 44 T HA 0.497 4.847 4.350 -0.000 0.000 0.305 44 T C -1.295 173.108 174.700 -0.494 0.000 1.092 44 T CA -0.703 61.177 62.100 -0.366 0.000 1.008 44 T CB 1.740 70.469 68.868 -0.231 0.000 1.102 44 T HN 0.370 nan 8.240 nan 0.000 0.469 45 Q N 0.899 120.219 119.800 -0.800 0.000 2.386 45 Q HA 0.472 4.812 4.340 -0.000 0.000 0.274 45 Q C -1.466 174.285 176.000 -0.416 0.000 1.011 45 Q CA -0.723 54.736 55.803 -0.573 0.000 0.867 45 Q CB 2.786 31.128 28.738 -0.660 0.000 1.409 45 Q HN 0.608 nan 8.270 nan 0.000 0.395 46 T N 2.774 117.229 114.554 -0.164 0.000 2.807 46 T HA 0.784 5.134 4.350 -0.000 0.000 0.279 46 T C -0.939 173.799 174.700 0.063 0.000 0.993 46 T CA -0.394 61.633 62.100 -0.122 0.000 0.970 46 T CB 0.358 69.153 68.868 -0.120 0.000 0.950 46 T HN 0.431 nan 8.240 nan 0.000 0.441 47 F N -0.207 119.659 119.950 -0.140 0.000 2.711 47 F HA 0.727 5.254 4.527 0.000 0.000 0.313 47 F C -1.363 174.425 175.800 -0.021 0.000 1.141 47 F CA -1.448 56.535 58.000 -0.028 0.000 0.941 47 F CB 1.081 40.140 39.000 0.099 0.000 1.349 47 F HN 0.298 nan 8.300 nan 0.000 0.464 48 D N 1.930 122.458 120.400 0.214 0.000 2.329 48 D HA 0.429 5.069 4.640 -0.000 0.000 0.232 48 D C -2.065 174.387 176.300 0.254 0.000 1.088 48 D CA -2.623 51.438 54.000 0.102 0.000 0.835 48 D CB 2.023 42.888 40.800 0.108 0.000 1.078 48 D HN 0.212 nan 8.370 nan 0.000 0.495 49 P HA -0.087 nan 4.420 nan 0.000 0.221 49 P C 0.861 178.289 177.300 0.214 0.000 1.145 49 P CA 0.901 64.141 63.100 0.233 0.000 0.795 49 P CB 0.236 31.921 31.700 -0.025 0.000 0.775 50 A N -0.841 122.091 122.820 0.187 0.000 2.014 50 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 50 A C 1.978 179.635 177.584 0.123 0.000 1.163 50 A CA 1.598 53.727 52.037 0.153 0.000 0.652 50 A CB -1.279 17.801 19.000 0.134 0.000 0.808 50 A HN 0.246 nan 8.150 nan 0.000 0.449 51 N N -0.973 117.809 118.700 0.136 0.000 2.368 51 N HA 0.072 4.812 4.740 -0.000 0.000 0.178 51 N C 0.368 175.917 175.510 0.064 0.000 1.021 51 N CA 0.672 53.780 53.050 0.097 0.000 0.875 51 N CB 0.190 38.742 38.487 0.108 0.000 1.020 51 N HN 0.594 nan 8.380 nan 0.000 0.433 52 R N -0.946 119.619 120.500 0.108 0.000 2.664 52 R HA 0.331 4.671 4.340 -0.000 0.000 0.266 52 R C -1.050 175.284 176.300 0.056 0.000 1.046 52 R CA -0.609 55.475 56.100 -0.026 0.000 0.885 52 R CB 1.137 31.298 30.300 -0.232 0.000 1.254 52 R HN -0.021 nan 8.270 nan 0.000 0.465 53 S N -0.573 115.111 115.700 -0.026 0.000 2.820 53 S HA 0.192 4.662 4.470 -0.000 0.000 0.265 53 S C -0.208 174.506 174.600 0.191 0.000 1.043 53 S CA -0.177 58.138 58.200 0.191 0.000 1.245 53 S CB 0.789 64.138 63.200 0.249 0.000 1.187 53 S HN 0.246 nan 8.310 nan 0.000 0.673 54 V N 2.930 122.760 119.914 -0.140 0.000 2.417 54 V HA 0.672 4.792 4.120 -0.000 0.000 0.291 54 V C -1.223 174.638 176.094 -0.388 0.000 1.024 54 V CA -0.439 61.794 62.300 -0.111 0.000 0.861 54 V CB 0.861 32.606 31.823 -0.129 0.000 0.985 54 V HN 0.400 nan 8.190 nan 0.000 0.436 55 F N 1.688 121.578 119.950 -0.101 0.000 2.563 55 F HA 0.573 5.100 4.527 -0.000 0.000 0.316 55 F C -0.206 175.518 175.800 -0.127 0.000 1.076 55 F CA -1.005 56.932 58.000 -0.106 0.000 0.921 55 F CB 2.036 40.986 39.000 -0.084 0.000 1.209 55 F HN 0.427 nan 8.300 nan 0.000 0.462 56 D N 1.405 121.837 120.400 0.053 0.000 2.471 56 D HA 0.518 5.158 4.640 -0.000 0.000 0.245 56 D C -1.114 175.194 176.300 0.013 0.000 1.116 56 D CA -0.210 53.781 54.000 -0.016 0.000 0.853 56 D CB 1.935 42.704 40.800 -0.053 0.000 1.123 56 D HN 0.107 nan 8.370 nan 0.000 0.540 57 V N 2.377 122.272 119.914 -0.031 0.000 2.439 57 V HA 0.375 4.495 4.120 -0.000 0.000 0.282 57 V C 0.367 176.434 176.094 -0.046 0.000 1.039 57 V CA -0.396 61.897 62.300 -0.012 0.000 0.913 57 V CB 1.729 33.521 31.823 -0.052 0.000 0.983 57 V HN 0.552 nan 8.190 nan 0.000 0.460 58 T N 7.253 121.804 114.554 -0.005 0.000 2.781 58 T HA 0.402 4.752 4.350 -0.000 0.000 0.305 58 T C -2.295 172.421 174.700 0.027 0.000 1.001 58 T CA -0.832 61.263 62.100 -0.009 0.000 0.950 58 T CB 1.090 69.956 68.868 -0.004 0.000 0.955 58 T HN 0.501 nan 8.240 nan 0.000 0.471 59 P HA 0.468 nan 4.420 nan 0.000 0.276 59 P C -0.615 176.741 177.300 0.092 0.000 1.252 59 P CA -0.716 62.469 63.100 0.143 0.000 0.802 59 P CB 0.512 32.407 31.700 0.326 0.000 1.035 60 A N 1.496 124.361 122.820 0.074 0.000 2.388 60 A HA 0.214 4.534 4.320 -0.000 0.000 0.257 60 A C 0.163 177.722 177.584 -0.041 0.000 1.095 60 A CA -0.177 51.859 52.037 -0.002 0.000 0.791 60 A CB -0.667 18.308 19.000 -0.041 0.000 1.029 60 A HN 0.485 nan 8.150 nan 0.000 0.489 61 N N 0.623 119.295 118.700 -0.047 0.000 2.767 61 N HA 0.398 5.138 4.740 -0.000 0.000 0.238 61 N C -1.115 174.332 175.510 -0.105 0.000 1.083 61 N CA 0.182 53.201 53.050 -0.051 0.000 0.964 61 N CB 1.018 39.495 38.487 -0.017 0.000 1.252 61 N HN 0.443 nan 8.380 nan 0.000 0.512 62 V N 1.179 120.965 119.914 -0.213 0.000 2.709 62 V HA 0.814 4.934 4.120 -0.000 0.000 0.308 62 V C 0.910 176.857 176.094 -0.245 0.000 1.062 62 V CA 0.210 62.344 62.300 -0.276 0.000 0.901 62 V CB 0.971 32.488 31.823 -0.510 0.000 1.003 62 V HN 0.729 nan 8.190 nan 0.000 0.425 63 G N 6.030 114.774 108.800 -0.093 0.000 2.602 63 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.317 63 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.317 63 G C -0.030 174.859 174.900 -0.019 0.000 1.327 63 G CA 0.763 45.851 45.100 -0.020 0.000 0.971 63 G HN 1.188 nan 8.290 nan 0.000 0.540 64 I N 0.553 121.147 120.570 0.040 0.000 2.321 64 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 64 I C 0.326 176.485 176.117 0.070 0.000 0.998 64 I CA -0.705 60.614 61.300 0.032 0.000 1.227 64 I CB 1.665 39.678 38.000 0.022 0.000 1.368 64 I HN 0.288 nan 8.210 nan 0.000 0.466 65 V N 7.800 127.726 119.914 0.020 0.000 2.461 65 V HA 0.169 4.289 4.120 -0.000 0.000 0.275 65 V C 0.969 177.017 176.094 -0.076 0.000 1.047 65 V CA -0.256 62.023 62.300 -0.034 0.000 0.955 65 V CB 1.048 32.812 31.823 -0.098 0.000 0.988 65 V HN 0.755 nan 8.190 nan 0.000 0.471 66 K N 3.048 123.411 120.400 -0.062 0.000 2.202 66 K HA 0.426 4.746 4.320 -0.000 0.000 0.201 66 K C 0.842 177.386 176.600 -0.093 0.000 1.051 66 K CA 0.790 57.084 56.287 0.012 0.000 0.977 66 K CB 0.610 33.197 32.500 0.145 0.000 0.792 66 K HN 0.891 nan 8.250 nan 0.000 0.469 67 G N 0.080 108.619 108.800 -0.436 0.000 2.320 67 G HA2 0.397 4.357 3.960 -0.000 0.000 0.296 67 G HA3 0.397 4.357 3.960 -0.000 0.000 0.296 67 G C -1.962 172.084 174.900 -1.424 0.000 1.306 67 G CA -0.976 43.498 45.100 -1.044 0.000 0.836 67 G HN -0.007 nan 8.290 nan 0.000 0.517 68 F N -0.492 118.857 119.950 -1.001 0.000 2.547 68 F HA 0.668 5.195 4.527 -0.000 0.000 0.316 68 F C -0.246 175.412 175.800 -0.237 0.000 1.121 68 F CA -0.815 56.948 58.000 -0.395 0.000 0.911 68 F CB 2.382 41.248 39.000 -0.223 0.000 1.179 68 F HN 0.410 nan 8.300 nan 0.000 0.443 69 L N 4.415 125.892 121.223 0.424 0.000 2.265 69 L HA 0.728 5.068 4.340 -0.000 0.000 0.289 69 L C -1.097 176.110 176.870 0.563 0.000 1.033 69 L CA -0.494 54.740 54.840 0.656 0.000 0.814 69 L CB 1.153 43.647 42.059 0.725 0.000 1.203 69 L HN 0.404 nan 8.230 nan 0.000 0.423 70 V N 5.586 125.791 119.914 0.484 0.000 2.357 70 V HA 0.393 4.513 4.120 -0.000 0.000 0.284 70 V C 0.054 176.307 176.094 0.267 0.000 1.018 70 V CA -0.802 61.717 62.300 0.366 0.000 0.841 70 V CB 1.162 33.140 31.823 0.258 0.000 0.991 70 V HN 0.709 nan 8.190 nan 0.000 0.437 71 K N 4.306 124.772 120.400 0.110 0.000 2.227 71 K HA 0.679 4.999 4.320 -0.000 0.000 0.280 71 K C -1.312 175.257 176.600 -0.053 0.000 1.041 71 K CA -0.344 55.730 56.287 -0.355 0.000 0.905 71 K CB 1.481 33.823 32.500 -0.262 0.000 1.068 71 K HN 0.509 nan 8.250 nan 0.000 0.470 72 V N 3.443 123.314 119.914 -0.072 0.000 2.588 72 V HA 0.359 4.479 4.120 -0.000 0.000 0.304 72 V C -0.249 175.862 176.094 0.028 0.000 1.042 72 V CA -0.864 61.500 62.300 0.107 0.000 0.877 72 V CB 1.636 33.652 31.823 0.322 0.000 0.996 72 V HN 1.007 nan 8.190 nan 0.000 0.425 73 T N 1.158 115.719 114.554 0.011 0.000 2.924 73 T HA 0.970 5.320 4.350 -0.000 0.000 0.291 73 T C -0.484 174.223 174.700 0.010 0.000 1.045 73 T CA -0.484 61.625 62.100 0.016 0.000 1.015 73 T CB 2.322 71.189 68.868 -0.001 0.000 1.103 73 T HN 1.457 nan 8.240 nan 0.000 0.496 74 A N 0.446 123.309 122.820 0.072 0.000 2.604 74 A HA 0.898 5.218 4.320 -0.000 0.000 0.295 74 A C -1.029 176.641 177.584 0.143 0.000 1.067 74 A CA -0.746 51.368 52.037 0.128 0.000 0.683 74 A CB 1.190 20.381 19.000 0.319 0.000 1.281 74 A HN 1.708 nan 8.150 nan 0.000 0.407 75 A N 1.255 124.164 122.820 0.148 0.000 2.330 75 A HA 0.783 5.103 4.320 -0.000 0.000 0.313 75 A C -0.894 176.751 177.584 0.102 0.000 1.124 75 A CA -0.289 51.802 52.037 0.090 0.000 0.774 75 A CB 0.446 19.471 19.000 0.042 0.000 1.198 75 A HN 0.776 nan 8.150 nan 0.000 0.465 76 I N 2.014 122.589 120.570 0.009 0.000 2.436 76 I HA 0.360 4.530 4.170 -0.000 0.000 0.289 76 I C -0.324 175.688 176.117 -0.176 0.000 1.010 76 I CA -0.278 60.952 61.300 -0.116 0.000 1.098 76 I CB 2.555 40.450 38.000 -0.174 0.000 1.266 76 I HN 0.558 nan 8.210 nan 0.000 0.434 77 T N 4.180 118.615 114.554 -0.198 0.000 2.794 77 T HA 0.234 4.584 4.350 -0.000 0.000 0.280 77 T C -0.123 174.411 174.700 -0.276 0.000 0.987 77 T CA -0.548 61.438 62.100 -0.192 0.000 0.993 77 T CB 1.016 69.812 68.868 -0.119 0.000 0.939 77 T HN 0.412 nan 8.240 nan 0.000 0.449 78 N N 2.913 121.464 118.700 -0.248 0.000 2.500 78 N HA 0.134 4.874 4.740 -0.000 0.000 0.236 78 N C 0.445 175.871 175.510 -0.141 0.000 1.022 78 N CA -0.447 52.455 53.050 -0.247 0.000 0.935 78 N CB 0.228 38.578 38.487 -0.228 0.000 1.147 78 N HN 0.393 nan 8.380 nan 0.000 0.512 79 N N 1.238 119.861 118.700 -0.130 0.000 2.461 79 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 79 N C 0.103 175.581 175.510 -0.052 0.000 1.134 79 N CA 0.121 53.121 53.050 -0.084 0.000 0.878 79 N CB -0.105 38.330 38.487 -0.088 0.000 0.972 79 N HN 0.621 nan 8.380 nan 0.000 0.456 80 H N 0.857 119.859 119.070 -0.113 0.000 2.972 80 H HA 0.038 4.593 4.556 -0.000 0.000 0.343 80 H C 0.972 176.262 175.328 -0.065 0.000 1.054 80 H CA 0.405 56.403 56.048 -0.084 0.000 1.412 80 H CB 1.227 30.938 29.762 -0.085 0.000 1.385 80 H HN 0.096 nan 8.280 nan 0.000 0.600 81 A N 3.200 125.838 122.820 -0.304 0.000 1.930 81 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 81 A C 2.062 179.664 177.584 0.030 0.000 1.175 81 A CA 2.274 54.235 52.037 -0.126 0.000 0.627 81 A CB -0.286 18.606 19.000 -0.180 0.000 0.815 81 A HN 0.850 nan 8.150 nan 0.000 0.443 82 T N -4.936 109.757 114.554 0.231 0.000 3.010 82 T HA 0.182 4.532 4.350 -0.000 0.000 0.253 82 T C 0.222 175.007 174.700 0.141 0.000 0.939 82 T CA -0.201 62.006 62.100 0.178 0.000 0.910 82 T CB 0.093 69.035 68.868 0.124 0.000 1.226 82 T HN 0.183 nan 8.240 nan 0.000 0.508 83 E N 1.839 122.125 120.200 0.143 0.000 2.277 83 E HA 0.737 5.087 4.350 -0.000 0.000 0.274 83 E C -0.173 176.335 176.600 -0.152 0.000 1.022 83 E CA -0.392 55.906 56.400 -0.169 0.000 0.853 83 E CB 1.742 31.150 29.700 -0.487 0.000 1.086 83 E HN 0.554 nan 8.360 nan 0.000 0.397 84 A N 1.585 124.339 122.820 -0.110 0.000 2.248 84 A HA 0.688 5.008 4.320 -0.000 0.000 0.316 84 A C -0.168 177.365 177.584 -0.085 0.000 1.101 84 A CA -0.565 51.422 52.037 -0.085 0.000 0.875 84 A CB 0.793 19.767 19.000 -0.043 0.000 1.207 84 A HN 0.405 nan 8.150 nan 0.000 0.504 85 V N -3.693 116.190 119.914 -0.053 0.000 3.007 85 V HA 0.929 5.049 4.120 -0.000 0.000 0.311 85 V C -0.215 175.973 176.094 0.157 0.000 1.120 85 V CA -0.322 61.997 62.300 0.032 0.000 0.980 85 V CB 1.074 32.909 31.823 0.020 0.000 1.033 85 V HN 1.836 nan 8.190 nan 0.000 0.429 86 A N 3.139 126.100 122.820 0.234 0.000 2.413 86 A HA 0.865 5.185 4.320 -0.000 0.000 0.307 86 A C -0.493 177.208 177.584 0.194 0.000 1.087 86 A CA -0.991 51.189 52.037 0.239 0.000 0.750 86 A CB 1.441 20.502 19.000 0.101 0.000 1.296 86 A HN 1.081 nan 8.150 nan 0.000 0.423 87 L N 1.761 122.980 121.223 -0.008 0.000 2.514 87 L HA 0.154 4.494 4.340 -0.000 0.000 0.280 87 L C 1.490 178.259 176.870 -0.167 0.000 1.223 87 L CA 0.058 54.689 54.840 -0.348 0.000 0.864 87 L CB 0.549 42.441 42.059 -0.279 0.000 1.118 87 L HN 1.007 nan 8.230 nan 0.000 0.494 88 T N -2.013 112.422 114.554 -0.200 0.000 2.770 88 T HA 0.086 4.436 4.350 -0.000 0.000 0.281 88 T C 0.737 175.365 174.700 -0.120 0.000 0.981 88 T CA -0.772 61.235 62.100 -0.155 0.000 0.955 88 T CB 0.765 69.511 68.868 -0.204 0.000 1.060 88 T HN 0.500 nan 8.240 nan 0.000 0.531 89 D N -0.201 120.107 120.400 -0.154 0.000 2.144 89 D HA -0.011 4.629 4.640 -0.000 0.000 0.199 89 D C 1.598 178.061 176.300 0.272 0.000 0.984 89 D CA 1.066 55.068 54.000 0.004 0.000 0.834 89 D CB -0.244 40.517 40.800 -0.066 0.000 0.955 89 D HN 0.465 nan 8.370 nan 0.000 0.465 90 F N 0.289 120.180 119.950 -0.098 0.000 2.473 90 F HA 0.224 4.751 4.527 0.000 0.000 0.294 90 F C 2.223 177.978 175.800 -0.075 0.000 1.103 90 F CA 0.477 58.455 58.000 -0.037 0.000 1.442 90 F CB -1.018 37.936 39.000 -0.076 0.000 1.097 90 F HN -0.014 nan 8.300 nan 0.000 0.547 91 G N 2.486 111.316 108.800 0.050 0.000 2.685 91 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.329 91 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.329 91 G C -1.149 173.730 174.900 -0.035 0.000 1.271 91 G CA 0.612 45.657 45.100 -0.092 0.000 1.003 91 G HN 0.210 nan 8.290 nan 0.000 0.549 92 P HA 0.072 nan 4.420 nan 0.000 0.225 92 P C 1.647 178.952 177.300 0.009 0.000 1.148 92 P CA 2.291 65.400 63.100 0.015 0.000 0.779 92 P CB -0.393 31.307 31.700 0.000 0.000 0.780 93 A N -0.003 122.780 122.820 -0.062 0.000 2.172 93 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 93 A C 1.860 179.572 177.584 0.212 0.000 1.154 93 A CA 1.066 53.054 52.037 -0.082 0.000 0.701 93 A CB -1.037 17.794 19.000 -0.281 0.000 0.789 93 A HN 0.113 nan 8.150 nan 0.000 0.465 94 N N -0.384 118.442 118.700 0.210 0.000 2.314 94 N HA 0.181 4.921 4.740 -0.000 0.000 0.200 94 N C 1.096 176.746 175.510 0.234 0.000 1.135 94 N CA 0.102 53.298 53.050 0.244 0.000 0.835 94 N CB 0.023 38.637 38.487 0.212 0.000 0.989 94 N HN 0.481 nan 8.380 nan 0.000 0.478 95 L N -0.369 121.028 121.223 0.290 0.000 2.141 95 L HA -0.001 4.339 4.340 -0.000 0.000 0.209 95 L C 0.329 177.374 176.870 0.293 0.000 1.094 95 L CA 0.789 55.827 54.840 0.331 0.000 0.763 95 L CB 0.204 42.481 42.059 0.364 0.000 0.908 95 L HN -0.117 nan 8.230 nan 0.000 0.437 96 V N 0.050 120.057 119.914 0.155 0.000 2.370 96 V HA 0.118 4.238 4.120 -0.000 0.000 0.283 96 V C 0.552 176.529 176.094 -0.195 0.000 1.023 96 V CA -0.510 61.630 62.300 -0.266 0.000 0.857 96 V CB 1.668 33.008 31.823 -0.806 0.000 0.985 96 V HN 0.188 nan 8.190 nan 0.000 0.443 97 Q N 3.393 123.094 119.800 -0.165 0.000 2.089 97 Q HA 0.192 4.532 4.340 -0.000 0.000 0.195 97 Q C 0.384 176.279 176.000 -0.174 0.000 0.963 97 Q CA 0.998 56.752 55.803 -0.082 0.000 0.834 97 Q CB 0.353 29.082 28.738 -0.014 0.000 0.906 97 Q HN 0.529 nan 8.270 nan 0.000 0.452 98 R N -0.249 120.101 120.500 -0.250 0.000 2.725 98 R HA 0.611 4.951 4.340 -0.000 0.000 0.277 98 R C -1.049 175.045 176.300 -0.343 0.000 0.987 98 R CA -0.631 55.313 56.100 -0.259 0.000 0.901 98 R CB 2.160 32.359 30.300 -0.168 0.000 1.207 98 R HN -0.157 nan 8.270 nan 0.000 0.463 99 V N 3.625 123.345 119.914 -0.323 0.000 2.638 99 V HA 0.605 4.725 4.120 -0.000 0.000 0.306 99 V C -0.385 175.562 176.094 -0.245 0.000 1.052 99 V CA -0.703 61.398 62.300 -0.331 0.000 0.885 99 V CB 2.263 33.858 31.823 -0.381 0.000 0.999 99 V HN 0.599 nan 8.190 nan 0.000 0.424 100 I N 4.672 125.113 120.570 -0.215 0.000 2.607 100 I HA 0.485 4.655 4.170 -0.000 0.000 0.290 100 I C -1.533 174.455 176.117 -0.215 0.000 1.129 100 I CA -0.726 60.447 61.300 -0.210 0.000 1.042 100 I CB 2.261 40.168 38.000 -0.154 0.000 1.242 100 I HN 0.669 nan 8.210 nan 0.000 0.421 101 Y N 6.211 126.263 120.300 -0.412 0.000 2.446 101 Y HA 0.645 5.195 4.550 -0.000 0.000 0.345 101 Y C -1.760 173.835 175.900 -0.508 0.000 0.984 101 Y CA -0.770 57.110 58.100 -0.367 0.000 1.058 101 Y CB 1.498 39.780 38.460 -0.297 0.000 1.220 101 Y HN 0.386 nan 8.280 nan 0.000 0.455 102 Y N 4.092 123.823 120.300 -0.949 0.000 2.391 102 Y HA 0.291 4.841 4.550 -0.000 0.000 0.341 102 Y C -0.297 175.049 175.900 -0.924 0.000 0.965 102 Y CA -1.149 56.593 58.100 -0.596 0.000 1.067 102 Y CB 1.276 39.540 38.460 -0.327 0.000 1.199 102 Y HN 0.716 nan 8.280 nan 0.000 0.450 103 D N 2.590 122.850 120.400 -0.234 0.000 2.433 103 D HA 0.214 4.854 4.640 -0.000 0.000 0.255 103 D C -2.178 174.115 176.300 -0.011 0.000 1.226 103 D CA -2.215 51.745 54.000 -0.067 0.000 1.015 103 D CB 0.338 41.255 40.800 0.195 0.000 1.091 103 D HN 0.167 nan 8.370 nan 0.000 0.527 104 P HA -0.098 nan 4.420 nan 0.000 0.220 104 P C 0.126 177.443 177.300 0.028 0.000 1.144 104 P CA 1.090 64.203 63.100 0.021 0.000 0.800 104 P CB 0.092 31.814 31.700 0.036 0.000 0.772 105 D N -1.713 118.723 120.400 0.059 0.000 2.328 105 D HA 0.033 4.673 4.640 -0.000 0.000 0.221 105 D C 0.324 176.661 176.300 0.063 0.000 1.072 105 D CA 0.027 54.062 54.000 0.058 0.000 0.850 105 D CB -0.538 40.308 40.800 0.077 0.000 0.922 105 D HN 0.074 nan 8.370 nan 0.000 0.516 106 N N 1.269 120.008 118.700 0.065 0.000 2.741 106 N HA -0.205 4.535 4.740 -0.000 0.000 0.250 106 N C -0.041 175.593 175.510 0.208 0.000 1.115 106 N CA 0.530 53.633 53.050 0.090 0.000 0.724 106 N CB -0.695 37.786 38.487 -0.009 0.000 1.090 106 N HN 0.337 nan 8.380 nan 0.000 0.558 107 Q N 1.280 121.209 119.800 0.215 0.000 2.243 107 Q HA 0.319 4.659 4.340 -0.000 0.000 0.252 107 Q C -0.042 176.114 176.000 0.260 0.000 0.909 107 Q CA -0.345 55.584 55.803 0.211 0.000 0.922 107 Q CB 0.835 29.665 28.738 0.154 0.000 1.215 107 Q HN 0.242 nan 8.270 nan 0.000 0.427 108 R N 3.711 124.294 120.500 0.139 0.000 2.390 108 R HA 0.212 4.552 4.340 -0.000 0.000 0.291 108 R C -0.149 176.144 176.300 -0.011 0.000 1.070 108 R CA 0.014 56.028 56.100 -0.144 0.000 1.014 108 R CB 0.435 30.613 30.300 -0.204 0.000 1.007 108 R HN 0.880 nan 8.270 nan 0.000 0.466 109 H N 1.080 120.076 119.070 -0.123 0.000 4.661 109 H HA 0.150 4.706 4.556 -0.000 0.000 0.141 109 H C 0.041 175.265 175.328 -0.173 0.000 1.436 109 H CA -0.455 55.552 56.048 -0.069 0.000 1.052 109 H CB 0.160 29.953 29.762 0.052 0.000 1.383 109 H HN 0.453 nan 8.280 nan 0.000 0.422 110 T N 1.741 116.263 114.554 -0.052 0.000 2.940 110 T HA 0.008 4.358 4.350 -0.000 0.000 0.309 110 T C 0.255 174.859 174.700 -0.159 0.000 1.056 110 T CA 0.604 62.598 62.100 -0.176 0.000 1.137 110 T CB 0.244 68.966 68.868 -0.245 0.000 0.976 110 T HN 0.373 nan 8.240 nan 0.000 0.547 111 E N 2.331 122.448 120.200 -0.138 0.000 2.649 111 E HA 0.322 4.672 4.350 -0.000 0.000 0.310 111 E C -1.042 175.501 176.600 -0.095 0.000 1.036 111 E CA -0.327 55.998 56.400 -0.124 0.000 0.772 111 E CB 1.109 30.758 29.700 -0.086 0.000 1.513 111 E HN 0.662 nan 8.360 nan 0.000 0.384 112 T N 0.478 114.942 114.554 -0.149 0.000 2.671 112 T HA 0.431 4.781 4.350 -0.000 0.000 0.300 112 T C -0.853 173.685 174.700 -0.269 0.000 1.238 112 T CA -0.151 61.854 62.100 -0.158 0.000 1.020 112 T CB 1.272 70.101 68.868 -0.064 0.000 1.503 112 T HN 0.365 nan 8.240 nan 0.000 0.497 113 S N -0.131 115.327 115.700 -0.403 0.000 2.632 113 S HA 0.520 4.990 4.470 -0.000 0.000 0.271 113 S C 1.606 175.894 174.600 -0.519 0.000 1.260 113 S CA 0.011 57.901 58.200 -0.517 0.000 1.010 113 S CB 0.920 63.588 63.200 -0.886 0.000 0.965 113 S HN 1.056 nan 8.310 nan 0.000 0.534 114 G N 1.201 109.768 108.800 -0.388 0.000 2.440 114 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 114 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 114 G C 1.351 176.204 174.900 -0.077 0.000 1.154 114 G CA 0.842 45.762 45.100 -0.299 0.000 0.767 114 G HN 0.960 nan 8.290 nan 0.000 0.552 115 W N 0.323 121.565 121.300 -0.097 0.000 2.363 115 W HA -0.086 4.574 4.660 0.000 0.000 0.296 115 W C 1.827 178.018 176.519 -0.546 0.000 1.212 115 W CA 0.938 58.034 57.345 -0.415 0.000 1.260 115 W CB -1.137 28.062 29.460 -0.435 0.000 1.131 115 W HN 0.430 nan 8.180 nan 0.000 0.530 116 H N 1.260 119.878 119.070 -0.754 0.000 2.326 116 H HA -0.187 4.369 4.556 -0.000 0.000 0.301 116 H C 2.389 177.569 175.328 -0.246 0.000 1.081 116 H CA 1.868 57.619 56.048 -0.495 0.000 1.334 116 H CB -0.133 29.149 29.762 -0.801 0.000 1.385 116 H HN 0.123 nan 8.280 nan 0.000 0.504 117 L N 1.011 121.965 121.223 -0.448 0.000 2.042 117 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 117 L C 2.562 179.311 176.870 -0.202 0.000 1.076 117 L CA 2.479 57.099 54.840 -0.366 0.000 0.749 117 L CB -1.136 40.774 42.059 -0.249 0.000 0.893 117 L HN 0.375 nan 8.230 nan 0.000 0.432 118 H N -1.322 117.647 119.070 -0.168 0.000 2.353 118 H HA -0.193 4.363 4.556 -0.000 0.000 0.300 118 H C 1.843 177.134 175.328 -0.063 0.000 1.090 118 H CA 2.225 58.181 56.048 -0.154 0.000 1.327 118 H CB -0.330 29.328 29.762 -0.174 0.000 1.383 118 H HN 0.349 nan 8.280 nan 0.000 0.508 119 F N -0.199 119.664 119.950 -0.145 0.000 2.171 119 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 119 F C 2.642 178.386 175.800 -0.093 0.000 1.090 119 F CA 0.881 58.839 58.000 -0.070 0.000 1.293 119 F CB -0.962 38.005 39.000 -0.056 0.000 1.013 119 F HN 0.109 nan 8.300 nan 0.000 0.486 120 V N 0.016 119.922 119.914 -0.013 0.000 2.453 120 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 120 V C 1.914 177.943 176.094 -0.109 0.000 1.048 120 V CA 1.755 64.028 62.300 -0.044 0.000 1.049 120 V CB -0.834 30.895 31.823 -0.156 0.000 0.672 120 V HN 0.365 nan 8.190 nan 0.000 0.457 121 N N -0.280 118.257 118.700 -0.272 0.000 2.104 121 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 121 N C 1.848 177.211 175.510 -0.246 0.000 1.024 121 N CA 1.776 54.536 53.050 -0.484 0.000 0.853 121 N CB -0.205 37.534 38.487 -1.248 0.000 1.008 121 N HN 0.400 nan 8.380 nan 0.000 0.424 122 T N 0.639 115.080 114.554 -0.189 0.000 2.708 122 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 122 T C 2.057 176.724 174.700 -0.055 0.000 1.037 122 T CA 1.245 63.311 62.100 -0.056 0.000 1.146 122 T CB -0.342 68.476 68.868 -0.085 0.000 0.865 122 T HN 0.334 nan 8.240 nan 0.000 0.435 123 A N 1.859 124.661 122.820 -0.031 0.000 1.908 123 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 123 A C 2.247 179.822 177.584 -0.014 0.000 1.181 123 A CA 1.423 53.407 52.037 -0.088 0.000 0.627 123 A CB -0.329 18.604 19.000 -0.111 0.000 0.818 123 A HN 0.360 nan 8.150 nan 0.000 0.445 124 K N -0.694 119.703 120.400 -0.005 0.000 2.296 124 K HA -0.106 4.214 4.320 -0.000 0.000 0.200 124 K C 2.119 178.707 176.600 -0.019 0.000 1.048 124 K CA 1.237 57.514 56.287 -0.016 0.000 0.966 124 K CB -0.100 32.364 32.500 -0.061 0.000 0.754 124 K HN 0.763 nan 8.250 nan 0.000 0.466 125 Q N 0.160 119.965 119.800 0.008 0.000 2.212 125 Q HA -0.063 4.277 4.340 -0.000 0.000 0.199 125 Q C 0.747 176.737 176.000 -0.017 0.000 0.950 125 Q CA 1.296 57.111 55.803 0.020 0.000 0.863 125 Q CB 0.295 29.097 28.738 0.108 0.000 0.944 125 Q HN 0.396 nan 8.270 nan 0.000 0.465 126 G N -0.506 108.275 108.800 -0.032 0.000 2.141 126 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.231 126 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.231 126 G C -0.041 174.816 174.900 -0.072 0.000 0.984 126 G CA 0.164 45.236 45.100 -0.047 0.000 0.660 126 G HN 0.855 nan 8.290 nan 0.000 0.525 127 A N -1.216 121.558 122.820 -0.077 0.000 2.586 127 A HA 0.794 5.114 4.320 -0.000 0.000 0.291 127 A C -3.144 174.401 177.584 -0.064 0.000 1.062 127 A CA -0.771 51.213 52.037 -0.089 0.000 0.666 127 A CB 0.752 19.711 19.000 -0.069 0.000 1.281 127 A HN 0.158 nan 8.150 nan 0.000 0.421 128 P HA 0.115 nan 4.420 nan 0.000 0.258 128 P C -0.306 177.054 177.300 0.100 0.000 1.172 128 P CA 0.523 63.632 63.100 0.014 0.000 0.762 128 P CB -0.191 31.523 31.700 0.023 0.000 0.764 129 F N 5.778 125.714 119.950 -0.024 0.000 2.548 129 F HA -0.098 4.429 4.527 -0.000 0.000 0.403 129 F C 1.205 177.019 175.800 0.024 0.000 1.004 129 F CA 0.447 58.447 58.000 -0.001 0.000 1.177 129 F CB -0.438 38.576 39.000 0.022 0.000 0.974 129 F HN 0.278 nan 8.300 nan 0.000 0.541 130 L N 3.465 124.363 121.223 -0.542 0.000 3.976 130 L HA -0.325 4.015 4.340 -0.000 0.000 0.418 130 L C 0.657 177.387 176.870 -0.233 0.000 1.177 130 L CA 0.547 55.075 54.840 -0.520 0.000 0.968 130 L CB -2.390 39.214 42.059 -0.759 0.000 1.933 130 L HN 0.721 nan 8.230 nan 0.000 0.976 131 S N -1.831 113.794 115.700 -0.126 0.000 2.632 131 S HA 0.507 4.977 4.470 -0.000 0.000 0.267 131 S C 0.324 174.878 174.600 -0.077 0.000 1.276 131 S CA -0.063 58.098 58.200 -0.064 0.000 0.998 131 S CB 2.187 65.373 63.200 -0.023 0.000 0.953 131 S HN 0.268 nan 8.310 nan 0.000 0.547 132 S N 1.780 117.450 115.700 -0.050 0.000 2.438 132 S HA 0.387 4.857 4.470 -0.000 0.000 0.316 132 S C -0.283 174.296 174.600 -0.035 0.000 1.084 132 S CA -0.817 57.356 58.200 -0.044 0.000 1.107 132 S CB -0.076 63.108 63.200 -0.026 0.000 0.981 132 S HN 0.769 nan 8.310 nan 0.000 0.466 133 M N 5.499 125.071 119.600 -0.047 0.000 2.248 133 M HA 0.331 4.811 4.480 -0.000 0.000 0.337 133 M C -1.048 175.232 176.300 -0.033 0.000 1.121 133 M CA -0.090 55.183 55.300 -0.045 0.000 1.155 133 M CB 0.589 33.151 32.600 -0.063 0.000 1.514 133 M HN 0.416 nan 8.290 nan 0.000 0.452 134 V N 4.139 124.038 119.914 -0.025 0.000 2.439 134 V HA 0.530 4.650 4.120 -0.000 0.000 0.282 134 V C 0.312 176.393 176.094 -0.020 0.000 1.039 134 V CA -0.336 61.956 62.300 -0.014 0.000 0.913 134 V CB 1.244 33.063 31.823 -0.006 0.000 0.983 134 V HN 1.017 nan 8.190 nan 0.000 0.460 135 T N -0.254 114.291 114.554 -0.014 0.000 2.838 135 T HA 0.350 4.700 4.350 -0.000 0.000 0.292 135 T C 0.267 174.966 174.700 -0.002 0.000 1.113 135 T CA -0.322 61.765 62.100 -0.021 0.000 1.008 135 T CB 1.886 70.725 68.868 -0.048 0.000 1.259 135 T HN 0.628 nan 8.240 nan 0.000 0.520 136 D N -0.057 120.341 120.400 -0.003 0.000 2.336 136 D HA 0.063 4.703 4.640 -0.000 0.000 0.229 136 D C 0.627 176.940 176.300 0.022 0.000 1.061 136 D CA -0.169 53.836 54.000 0.008 0.000 0.875 136 D CB -0.415 40.387 40.800 0.002 0.000 0.904 136 D HN 0.381 nan 8.370 nan 0.000 0.525 137 S N 1.690 117.411 115.700 0.035 0.000 2.525 137 S HA 0.094 4.564 4.470 -0.000 0.000 0.285 137 S C -1.114 173.539 174.600 0.088 0.000 1.283 137 S CA -0.993 57.253 58.200 0.077 0.000 1.072 137 S CB 1.003 64.288 63.200 0.141 0.000 0.867 137 S HN 0.083 nan 8.310 nan 0.000 0.492 138 P HA 0.058 nan 4.420 nan 0.000 0.222 138 P C 0.127 177.448 177.300 0.036 0.000 1.153 138 P CA 0.417 63.542 63.100 0.042 0.000 0.798 138 P CB -0.057 31.659 31.700 0.027 0.000 0.796 139 I N 0.935 121.543 120.570 0.064 0.000 2.588 139 I HA -0.013 4.157 4.170 -0.000 0.000 0.283 139 I C 1.319 177.396 176.117 -0.066 0.000 1.119 139 I CA 0.197 61.483 61.300 -0.024 0.000 1.419 139 I CB 0.243 38.232 38.000 -0.019 0.000 1.394 139 I HN -0.278 nan 8.210 nan 0.000 0.562 140 K N 6.528 126.830 120.400 -0.164 0.000 3.245 140 K HA 0.071 4.391 4.320 -0.000 0.000 0.285 140 K C -0.804 175.706 176.600 -0.149 0.000 1.156 140 K CA 0.017 56.232 56.287 -0.119 0.000 1.162 140 K CB -0.576 31.869 32.500 -0.092 0.000 1.365 140 K HN 0.365 nan 8.250 nan 0.000 0.316 141 Y N 0.402 120.689 120.300 -0.021 0.000 2.281 141 Y HA 0.352 4.902 4.550 -0.000 0.000 0.337 141 Y C 1.511 177.396 175.900 -0.025 0.000 1.304 141 Y CA 0.551 58.635 58.100 -0.026 0.000 1.465 141 Y CB 1.021 39.463 38.460 -0.029 0.000 1.350 141 Y HN 0.451 nan 8.280 nan 0.000 0.575 142 G N 0.198 109.090 108.800 0.154 0.000 2.332 142 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.265 142 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.265 142 G C -1.719 173.203 174.900 0.037 0.000 1.329 142 G CA -0.835 44.308 45.100 0.072 0.000 0.949 142 G HN 0.518 nan 8.290 nan 0.000 0.476 143 D N 0.685 121.098 120.400 0.020 0.000 2.517 143 D HA 0.440 5.080 4.640 -0.000 0.000 0.220 143 D C 1.424 177.729 176.300 0.009 0.000 1.158 143 D CA 0.081 54.087 54.000 0.010 0.000 0.992 143 D CB 0.670 41.476 40.800 0.010 0.000 1.058 143 D HN 0.239 nan 8.370 nan 0.000 0.516 144 V N 2.793 122.710 119.914 0.006 0.000 2.575 144 V HA -0.032 4.088 4.120 -0.000 0.000 0.242 144 V C 1.921 178.015 176.094 0.000 0.000 1.045 144 V CA 0.772 63.072 62.300 -0.000 0.000 1.065 144 V CB -0.140 31.678 31.823 -0.008 0.000 0.717 144 V HN 0.546 nan 8.190 nan 0.000 0.467 145 M N -0.405 119.193 119.600 -0.003 0.000 2.371 145 M HA 0.283 4.763 4.480 -0.000 0.000 0.246 145 M C 0.330 176.640 176.300 0.017 0.000 1.103 145 M CA 0.090 55.391 55.300 0.002 0.000 1.010 145 M CB -0.589 32.003 32.600 -0.014 0.000 1.457 145 M HN 0.384 nan 8.290 nan 0.000 0.486 146 N N 1.211 119.921 118.700 0.017 0.000 2.699 146 N HA -0.141 4.599 4.740 -0.000 0.000 0.256 146 N C 1.008 176.553 175.510 0.058 0.000 0.993 146 N CA 0.254 53.324 53.050 0.034 0.000 0.759 146 N CB -1.211 37.302 38.487 0.043 0.000 0.906 146 N HN 0.155 nan 8.380 nan 0.000 0.541 147 V N -0.201 119.728 119.914 0.025 0.000 2.295 147 V HA -0.094 4.026 4.120 -0.000 0.000 0.246 147 V C 1.408 177.593 176.094 0.151 0.000 1.049 147 V CA 1.514 63.837 62.300 0.038 0.000 1.024 147 V CB 0.041 31.771 31.823 -0.155 0.000 0.648 147 V HN 0.409 nan 8.190 nan 0.000 0.447 148 I N 0.491 121.106 120.570 0.075 0.000 2.410 148 I HA 0.478 4.648 4.170 -0.000 0.000 0.286 148 I C -1.129 175.024 176.117 0.060 0.000 1.009 148 I CA -0.284 61.074 61.300 0.096 0.000 1.111 148 I CB 1.707 39.748 38.000 0.069 0.000 1.262 148 I HN 0.236 nan 8.210 nan 0.000 0.443 149 D N 5.433 125.874 120.400 0.068 0.000 2.736 149 D HA 0.802 5.442 4.640 -0.000 0.000 0.223 149 D C -1.578 174.765 176.300 0.072 0.000 1.231 149 D CA -0.310 53.727 54.000 0.061 0.000 0.818 149 D CB 2.313 43.151 40.800 0.063 0.000 1.587 149 D HN 0.673 nan 8.370 nan 0.000 0.463 150 A N 2.512 125.377 122.820 0.075 0.000 2.555 150 A HA 0.630 4.950 4.320 -0.000 0.000 0.297 150 A C -2.819 174.842 177.584 0.129 0.000 1.060 150 A CA -1.158 50.947 52.037 0.114 0.000 0.710 150 A CB 1.355 20.405 19.000 0.082 0.000 1.282 150 A HN 0.432 nan 8.150 nan 0.000 0.399 151 P HA 0.318 nan 4.420 nan 0.000 0.268 151 P C 0.966 178.392 177.300 0.209 0.000 1.205 151 P CA 0.461 63.658 63.100 0.162 0.000 0.771 151 P CB 1.266 33.049 31.700 0.138 0.000 0.858 152 A N 3.371 126.271 122.820 0.133 0.000 1.972 152 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 152 A C 1.082 178.781 177.584 0.191 0.000 1.169 152 A CA 1.849 53.956 52.037 0.117 0.000 0.635 152 A CB -0.936 18.106 19.000 0.071 0.000 0.810 152 A HN 0.741 nan 8.150 nan 0.000 0.446 153 T N -3.717 110.952 114.554 0.191 0.000 2.883 153 T HA 0.678 5.028 4.350 -0.000 0.000 0.301 153 T C -0.848 173.890 174.700 0.064 0.000 1.158 153 T CA -0.611 61.591 62.100 0.169 0.000 1.007 153 T CB 1.527 70.442 68.868 0.079 0.000 1.186 153 T HN 0.164 nan 8.240 nan 0.000 0.499 154 I N 1.660 122.191 120.570 -0.066 0.000 2.439 154 I HA 0.564 4.734 4.170 -0.000 0.000 0.283 154 I C 0.671 176.711 176.117 -0.128 0.000 1.023 154 I CA -1.140 60.056 61.300 -0.173 0.000 1.100 154 I CB 1.436 39.191 38.000 -0.408 0.000 1.238 154 I HN 1.029 nan 8.210 nan 0.000 0.445 155 A N 4.705 127.478 122.820 -0.079 0.000 2.386 155 A HA 0.661 4.981 4.320 -0.000 0.000 0.246 155 A C 0.676 178.221 177.584 -0.066 0.000 1.089 155 A CA -0.208 51.795 52.037 -0.058 0.000 0.790 155 A CB 0.381 19.361 19.000 -0.034 0.000 1.042 155 A HN 0.846 nan 8.150 nan 0.000 0.497 156 A N -0.042 122.755 122.820 -0.038 0.000 2.548 156 A HA 0.460 4.780 4.320 -0.000 0.000 0.247 156 A C 1.646 179.212 177.584 -0.029 0.000 1.067 156 A CA 0.906 52.934 52.037 -0.014 0.000 0.757 156 A CB -1.087 17.932 19.000 0.031 0.000 0.996 156 A HN 2.753 nan 8.150 nan 0.000 0.504 157 G N 0.906 109.680 108.800 -0.043 0.000 2.205 157 G HA2 0.121 4.081 3.960 -0.000 0.000 0.261 157 G HA3 0.121 4.081 3.960 -0.000 0.000 0.261 157 G C 0.571 175.437 174.900 -0.057 0.000 0.980 157 G CA 0.623 45.695 45.100 -0.048 0.000 0.632 157 G HN 2.190 nan 8.290 nan 0.000 0.533 158 A N -0.436 122.343 122.820 -0.070 0.000 2.282 158 A HA 0.843 5.162 4.320 -0.000 0.000 0.319 158 A C 0.264 177.791 177.584 -0.095 0.000 1.121 158 A CA 0.675 52.670 52.037 -0.071 0.000 0.836 158 A CB 1.054 20.015 19.000 -0.065 0.000 1.146 158 A HN 0.709 nan 8.150 nan 0.000 0.494 159 T N 0.687 115.196 114.554 -0.076 0.000 2.792 159 T HA 0.619 4.969 4.350 -0.000 0.000 0.280 159 T C 0.201 174.864 174.700 -0.062 0.000 0.990 159 T CA 0.036 62.088 62.100 -0.079 0.000 0.960 159 T CB 1.570 70.408 68.868 -0.051 0.000 0.939 159 T HN 1.030 nan 8.240 nan 0.000 0.439 160 G N 1.867 110.622 108.800 -0.076 0.000 2.400 160 G HA2 0.641 4.601 3.960 -0.000 0.000 0.333 160 G HA3 0.641 4.601 3.960 -0.000 0.000 0.333 160 G C -0.912 174.003 174.900 0.024 0.000 1.143 160 G CA -0.628 44.457 45.100 -0.025 0.000 0.914 160 G HN 0.510 nan 8.290 nan 0.000 0.480 161 E N 1.076 121.308 120.200 0.053 0.000 2.171 161 E HA 0.451 4.801 4.350 -0.000 0.000 0.271 161 E C -0.385 176.275 176.600 0.100 0.000 0.916 161 E CA -0.407 56.035 56.400 0.069 0.000 0.774 161 E CB 2.423 32.153 29.700 0.049 0.000 1.128 161 E HN 0.324 nan 8.360 nan 0.000 0.403 162 L N 0.788 122.083 121.223 0.120 0.000 2.354 162 L HA 0.683 5.023 4.340 -0.000 0.000 0.264 162 L C -0.089 176.843 176.870 0.104 0.000 1.008 162 L CA -0.930 53.988 54.840 0.130 0.000 0.819 162 L CB 2.059 44.226 42.059 0.180 0.000 1.339 162 L HN 0.326 nan 8.230 nan 0.000 0.420 163 T N 1.961 116.571 114.554 0.094 0.000 2.921 163 T HA 0.677 5.027 4.350 -0.000 0.000 0.297 163 T C -0.850 173.896 174.700 0.077 0.000 1.013 163 T CA -0.429 61.720 62.100 0.082 0.000 0.990 163 T CB 2.264 71.203 68.868 0.118 0.000 1.023 163 T HN 0.507 nan 8.240 nan 0.000 0.447 164 M N 2.960 122.574 119.600 0.023 0.000 2.484 164 M HA 0.692 5.172 4.480 -0.000 0.000 0.289 164 M C -2.414 173.832 176.300 -0.089 0.000 1.206 164 M CA -0.747 54.537 55.300 -0.026 0.000 0.892 164 M CB 1.753 34.298 32.600 -0.092 0.000 1.712 164 M HN 0.633 nan 8.290 nan 0.000 0.462 165 Y N 2.552 122.802 120.300 -0.083 0.000 2.462 165 Y HA 0.697 5.247 4.550 -0.000 0.000 0.346 165 Y C -1.575 174.364 175.900 0.065 0.000 0.976 165 Y CA -0.346 57.820 58.100 0.110 0.000 1.044 165 Y CB 2.099 40.683 38.460 0.207 0.000 1.230 165 Y HN 0.623 nan 8.280 nan 0.000 0.455 166 Y N 1.377 121.963 120.300 0.476 0.000 2.442 166 Y HA 0.261 4.811 4.550 -0.000 0.000 0.344 166 Y C -0.945 175.180 175.900 0.374 0.000 0.976 166 Y CA -1.477 56.807 58.100 0.306 0.000 1.040 166 Y CB 1.946 40.463 38.460 0.095 0.000 1.228 166 Y HN 0.645 nan 8.280 nan 0.000 0.451 167 W N 5.340 126.741 121.300 0.169 0.000 2.329 167 W HA 0.652 5.312 4.660 -0.000 0.000 0.312 167 W C -1.836 174.706 176.519 0.038 0.000 1.054 167 W CA -1.004 56.423 57.345 0.138 0.000 1.245 167 W CB 1.381 30.885 29.460 0.074 0.000 1.255 167 W HN 0.302 nan 8.180 nan 0.000 0.436 168 V N 9.441 129.052 119.914 -0.504 0.000 2.334 168 V HA 0.188 4.308 4.120 -0.000 0.000 0.267 168 V C -1.624 173.949 176.094 -0.869 0.000 1.040 168 V CA -1.572 60.436 62.300 -0.487 0.000 0.866 168 V CB 0.911 32.579 31.823 -0.257 0.000 1.019 168 V HN 0.368 nan 8.190 nan 0.000 0.468 169 P HA 0.395 nan 4.420 nan 0.000 0.286 169 P C 0.085 177.249 177.300 -0.226 0.000 1.261 169 P CA -0.330 62.566 63.100 -0.339 0.000 0.821 169 P CB 2.459 34.276 31.700 0.195 0.000 1.013 170 L N 1.446 122.590 121.223 -0.131 0.000 2.590 170 L HA 0.319 4.659 4.340 -0.000 0.000 0.181 170 L C 1.406 178.404 176.870 0.214 0.000 1.134 170 L CA 0.138 54.920 54.840 -0.096 0.000 0.850 170 L CB -0.865 41.026 42.059 -0.279 0.000 1.172 170 L HN 0.326 nan 8.230 nan 0.000 0.498 171 A N -0.941 121.991 122.820 0.187 0.000 2.445 171 A HA -0.019 4.301 4.320 -0.000 0.000 0.242 171 A C 0.551 178.329 177.584 0.325 0.000 1.075 171 A CA 0.004 52.180 52.037 0.232 0.000 0.777 171 A CB -0.032 19.065 19.000 0.161 0.000 1.013 171 A HN 0.360 nan 8.150 nan 0.000 0.493 172 Y N 2.180 122.519 120.300 0.064 0.000 2.224 172 Y HA -0.017 4.533 4.550 0.000 0.000 0.289 172 Y C 1.212 177.104 175.900 -0.013 0.000 1.146 172 Y CA 1.748 59.726 58.100 -0.204 0.000 1.182 172 Y CB 0.054 38.393 38.460 -0.202 0.000 0.983 172 Y HN 0.868 nan 8.280 nan 0.000 0.524 173 S N -2.490 113.221 115.700 0.020 0.000 2.757 173 S HA 0.255 4.725 4.470 -0.000 0.000 0.285 173 S C 0.295 174.904 174.600 0.016 0.000 1.196 173 S CA -0.673 57.494 58.200 -0.056 0.000 0.856 173 S CB 1.084 64.241 63.200 -0.071 0.000 1.212 173 S HN 0.079 nan 8.310 nan 0.000 0.516 174 E N 1.119 121.298 120.200 -0.035 0.000 2.274 174 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 174 E C 1.667 178.267 176.600 -0.001 0.000 0.996 174 E CA 1.824 58.207 56.400 -0.029 0.000 0.840 174 E CB -0.285 29.368 29.700 -0.078 0.000 0.772 174 E HN 0.849 nan 8.360 nan 0.000 0.491 175 T N -2.338 112.224 114.554 0.013 0.000 3.010 175 T HA 0.053 4.403 4.350 -0.000 0.000 0.257 175 T C 0.320 175.045 174.700 0.042 0.000 1.020 175 T CA -0.316 61.797 62.100 0.022 0.000 0.938 175 T CB 0.410 69.287 68.868 0.015 0.000 1.049 175 T HN -0.201 nan 8.240 nan 0.000 0.522 176 D N 1.112 121.558 120.400 0.077 0.000 2.462 176 D HA 0.306 4.946 4.640 -0.000 0.000 0.245 176 D C 0.650 177.004 176.300 0.089 0.000 1.122 176 D CA -0.753 53.299 54.000 0.087 0.000 0.864 176 D CB 0.963 41.863 40.800 0.166 0.000 1.098 176 D HN 0.196 nan 8.370 nan 0.000 0.541 177 L N 2.429 123.677 121.223 0.041 0.000 2.627 177 L HA 0.089 4.429 4.340 -0.000 0.000 0.233 177 L C 0.745 177.626 176.870 0.019 0.000 1.144 177 L CA 0.187 55.052 54.840 0.043 0.000 0.892 177 L CB -0.396 41.679 42.059 0.027 0.000 1.039 177 L HN 0.283 nan 8.230 nan 0.000 0.442 178 T N 0.805 115.333 114.554 -0.043 0.000 2.871 178 T HA 0.227 4.577 4.350 -0.000 0.000 0.296 178 T C 1.240 175.939 174.700 -0.002 0.000 0.998 178 T CA 1.094 63.091 62.100 -0.172 0.000 1.162 178 T CB 0.858 69.391 68.868 -0.558 0.000 0.947 178 T HN 0.635 nan 8.240 nan 0.000 0.536 179 G N 2.037 110.865 108.800 0.046 0.000 2.213 179 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.236 179 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.236 179 G C 0.360 175.377 174.900 0.195 0.000 0.991 179 G CA -0.033 45.199 45.100 0.220 0.000 0.629 179 G HN 1.151 nan 8.290 nan 0.000 0.517 180 A N -0.462 122.428 122.820 0.116 0.000 2.386 180 A HA 0.659 4.979 4.320 -0.000 0.000 0.246 180 A C 0.361 177.985 177.584 0.067 0.000 1.089 180 A CA 0.790 52.868 52.037 0.068 0.000 0.790 180 A CB 0.884 19.915 19.000 0.052 0.000 1.042 180 A HN 1.220 nan 8.150 nan 0.000 0.497 181 V N 1.765 121.696 119.914 0.028 0.000 2.487 181 V HA 0.293 4.413 4.120 -0.000 0.000 0.298 181 V C -0.604 175.514 176.094 0.040 0.000 1.028 181 V CA -0.545 61.786 62.300 0.052 0.000 0.860 181 V CB 1.464 33.314 31.823 0.046 0.000 0.991 181 V HN 0.773 nan 8.190 nan 0.000 0.427 182 L N 5.106 126.355 121.223 0.043 0.000 2.342 182 L HA 0.560 4.900 4.340 -0.000 0.000 0.285 182 L C 0.921 177.806 176.870 0.024 0.000 1.095 182 L CA 0.204 55.054 54.840 0.017 0.000 0.843 182 L CB 0.822 42.887 42.059 0.010 0.000 1.201 182 L HN 0.766 nan 8.230 nan 0.000 0.445 183 A N 4.192 127.016 122.820 0.008 0.000 3.117 183 A HA 0.171 4.491 4.320 -0.000 0.000 0.255 183 A C 1.286 178.867 177.584 -0.005 0.000 1.583 183 A CA -0.133 51.910 52.037 0.010 0.000 1.234 183 A CB -1.231 17.765 19.000 -0.007 0.000 1.076 183 A HN 0.991 nan 8.150 nan 0.000 0.653 184 N N -0.071 118.633 118.700 0.006 0.000 2.009 184 N HA -0.235 4.505 4.740 -0.000 0.000 0.166 184 N C 0.902 176.421 175.510 0.014 0.000 0.837 184 N CA 3.786 56.844 53.050 0.013 0.000 0.866 184 N CB -0.121 38.384 38.487 0.029 0.000 0.972 184 N HN 1.131 nan 8.380 nan 0.000 0.987 185 V N -3.289 116.636 119.914 0.018 0.000 5.914 185 V HA 0.082 4.202 4.120 -0.000 0.000 0.826 185 V C -2.297 173.808 176.094 0.018 0.000 2.320 185 V CA -0.453 61.856 62.300 0.016 0.000 4.312 185 V CB -0.600 31.238 31.823 0.024 0.000 0.128 185 V HN 0.098 nan 8.190 nan 0.000 0.619 186 P HA 0.291 nan 4.420 nan 0.000 0.234 186 P C 1.085 178.391 177.300 0.011 0.000 1.162 186 P CA 2.297 65.408 63.100 0.018 0.000 0.759 186 P CB 0.122 31.835 31.700 0.021 0.000 0.813 187 Q N -3.527 116.277 119.800 0.008 0.000 2.481 187 Q HA -0.218 4.122 4.340 -0.000 0.000 0.258 187 Q C 0.532 176.530 176.000 -0.003 0.000 0.961 187 Q CA 1.436 57.241 55.803 0.002 0.000 1.121 187 Q CB -3.081 25.659 28.738 0.003 0.000 1.503 187 Q HN 0.601 nan 8.270 nan 0.000 0.544 188 S N -0.792 114.907 115.700 -0.003 0.000 2.596 188 S HA 0.844 5.314 4.470 -0.000 0.000 0.318 188 S C 0.211 174.803 174.600 -0.012 0.000 1.097 188 S CA 0.558 58.752 58.200 -0.010 0.000 1.080 188 S CB 0.926 64.123 63.200 -0.004 0.000 0.991 188 S HN 1.725 nan 8.310 nan 0.000 0.471 189 K N 1.902 122.287 120.400 -0.025 0.000 2.168 189 K HA 0.586 4.906 4.320 -0.000 0.000 0.258 189 K C 0.234 176.806 176.600 -0.047 0.000 1.010 189 K CA -0.303 55.968 56.287 -0.027 0.000 0.929 189 K CB -0.095 32.385 32.500 -0.032 0.000 0.998 189 K HN 0.865 nan 8.250 nan 0.000 0.479 190 Q N -0.407 119.368 119.800 -0.042 0.000 2.237 190 Q HA 0.569 4.909 4.340 -0.000 0.000 0.219 190 Q C -0.226 175.680 176.000 -0.157 0.000 0.999 190 Q CA -0.728 55.005 55.803 -0.116 0.000 0.959 190 Q CB 1.138 29.881 28.738 0.008 0.000 1.173 190 Q HN 0.636 nan 8.270 nan 0.000 0.527 191 R N 0.580 120.903 120.500 -0.294 0.000 2.548 191 R HA 0.429 4.769 4.340 -0.000 0.000 0.280 191 R C -2.205 173.928 176.300 -0.277 0.000 1.061 191 R CA -0.646 55.333 56.100 -0.202 0.000 0.915 191 R CB 1.012 31.246 30.300 -0.111 0.000 1.210 191 R HN 0.515 nan 8.270 nan 0.000 0.442 192 L N 4.113 125.194 121.223 -0.237 0.000 2.318 192 L HA 0.489 4.829 4.340 -0.000 0.000 0.277 192 L C -1.002 175.743 176.870 -0.209 0.000 1.008 192 L CA -0.194 54.480 54.840 -0.277 0.000 0.846 192 L CB 1.210 42.966 42.059 -0.505 0.000 1.220 192 L HN 0.607 nan 8.230 nan 0.000 0.423 193 K N 5.392 125.694 120.400 -0.163 0.000 2.183 193 K HA 0.626 4.946 4.320 -0.000 0.000 0.274 193 K C -1.520 174.937 176.600 -0.239 0.000 1.009 193 K CA -0.515 55.685 56.287 -0.145 0.000 0.888 193 K CB 0.733 33.194 32.500 -0.066 0.000 1.078 193 K HN 0.684 nan 8.250 nan 0.000 0.459 194 L N 4.189 125.248 121.223 -0.273 0.000 2.349 194 L HA 0.376 4.716 4.340 -0.000 0.000 0.278 194 L C -0.629 176.002 176.870 -0.398 0.000 0.996 194 L CA -0.609 53.931 54.840 -0.501 0.000 0.825 194 L CB 1.945 43.525 42.059 -0.799 0.000 1.243 194 L HN 0.601 nan 8.230 nan 0.000 0.412 195 E N 3.542 123.498 120.200 -0.406 0.000 2.073 195 E HA 0.391 4.741 4.350 -0.000 0.000 0.269 195 E C -1.017 175.424 176.600 -0.264 0.000 0.917 195 E CA -0.454 55.827 56.400 -0.197 0.000 0.757 195 E CB 1.322 30.945 29.700 -0.129 0.000 1.111 195 E HN 0.260 nan 8.360 nan 0.000 0.410 196 F N 1.292 121.254 119.950 0.020 0.000 2.375 196 F HA 0.382 4.909 4.527 -0.000 0.000 0.313 196 F C 1.155 176.980 175.800 0.042 0.000 1.176 196 F CA -0.656 57.374 58.000 0.050 0.000 1.142 196 F CB 0.555 39.667 39.000 0.187 0.000 1.275 196 F HN 0.381 nan 8.300 nan 0.000 0.544 197 A N 1.368 124.336 122.820 0.248 0.000 2.386 197 A HA 0.465 4.785 4.320 -0.000 0.000 0.246 197 A C -0.351 177.287 177.584 0.090 0.000 1.089 197 A CA -0.182 51.953 52.037 0.164 0.000 0.790 197 A CB -0.066 19.072 19.000 0.231 0.000 1.042 197 A HN 0.881 nan 8.150 nan 0.000 0.497 198 N N -1.063 117.742 118.700 0.175 0.000 3.316 198 N HA 0.210 4.950 4.740 -0.000 0.000 0.300 198 N C -0.236 175.513 175.510 0.399 0.000 1.567 198 N CA -0.761 52.421 53.050 0.219 0.000 0.821 198 N CB 0.247 38.843 38.487 0.181 0.000 1.748 198 N HN 0.298 nan 8.380 nan 0.000 0.603 199 N N -0.436 118.525 118.700 0.435 0.000 2.573 199 N HA -0.041 4.699 4.740 -0.000 0.000 0.187 199 N C -0.110 175.585 175.510 0.309 0.000 1.107 199 N CA 0.553 53.881 53.050 0.464 0.000 0.918 199 N CB -0.453 38.292 38.487 0.430 0.000 0.966 199 N HN 0.464 nan 8.380 nan 0.000 0.448 200 N N -0.399 118.423 118.700 0.204 0.000 2.356 200 N HA -0.006 4.734 4.740 -0.000 0.000 0.178 200 N C 1.604 177.174 175.510 0.100 0.000 1.075 200 N CA 0.735 53.874 53.050 0.149 0.000 0.889 200 N CB 0.340 38.901 38.487 0.122 0.000 0.999 200 N HN 0.391 nan 8.380 nan 0.000 0.464 201 T N -2.958 111.640 114.554 0.074 0.000 3.000 201 T HA 0.330 4.680 4.350 -0.000 0.000 0.248 201 T C 1.889 176.557 174.700 -0.053 0.000 1.034 201 T CA 0.391 62.515 62.100 0.040 0.000 1.060 201 T CB 0.099 69.012 68.868 0.074 0.000 0.983 201 T HN 0.005 nan 8.240 nan 0.000 0.482 202 A N 0.859 123.542 122.820 -0.228 0.000 2.066 202 A HA 0.406 4.726 4.320 -0.000 0.000 0.218 202 A C 0.154 177.279 177.584 -0.765 0.000 1.157 202 A CA 0.279 51.965 52.037 -0.585 0.000 0.670 202 A CB -0.564 17.865 19.000 -0.952 0.000 0.804 202 A HN 0.534 nan 8.150 nan 0.000 0.453 203 F N -0.683 119.327 119.950 0.100 0.000 2.477 203 F HA 0.672 5.199 4.527 0.000 0.000 0.335 203 F C 0.251 176.085 175.800 0.057 0.000 1.130 203 F CA -1.493 56.548 58.000 0.069 0.000 0.948 203 F CB 1.334 40.351 39.000 0.028 0.000 1.154 203 F HN 0.081 nan 8.300 nan 0.000 0.439 204 A N 2.025 124.958 122.820 0.188 0.000 2.317 204 A HA 0.878 5.198 4.320 -0.000 0.000 0.327 204 A C -0.133 177.510 177.584 0.098 0.000 1.178 204 A CA -0.536 51.567 52.037 0.111 0.000 0.817 204 A CB 0.652 19.687 19.000 0.059 0.000 1.189 204 A HN 0.951 nan 8.150 nan 0.000 0.489 205 A N 1.628 124.492 122.820 0.073 0.000 2.313 205 A HA 0.542 4.862 4.320 -0.000 0.000 0.261 205 A C 0.410 178.012 177.584 0.030 0.000 1.090 205 A CA -0.327 51.738 52.037 0.046 0.000 0.807 205 A CB 0.003 19.028 19.000 0.041 0.000 1.055 205 A HN 1.190 nan 8.150 nan 0.000 0.492 206 V N 1.112 121.034 119.914 0.013 0.000 2.694 206 V HA 0.346 4.466 4.120 -0.000 0.000 0.306 206 V C 1.740 177.838 176.094 0.007 0.000 1.054 206 V CA 1.904 64.207 62.300 0.006 0.000 1.161 206 V CB 0.054 31.874 31.823 -0.005 0.000 0.916 206 V HN 1.973 nan 8.190 nan 0.000 0.490 207 G N 3.215 112.017 108.800 0.004 0.000 2.234 207 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.260 207 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.260 207 G C 0.445 175.346 174.900 0.002 0.000 0.987 207 G CA 0.355 45.454 45.100 -0.002 0.000 0.625 207 G HN 1.546 nan 8.290 nan 0.000 0.532 208 A N -0.175 122.652 122.820 0.013 0.000 2.271 208 A HA 0.644 4.964 4.320 -0.000 0.000 0.288 208 A C 0.521 178.118 177.584 0.022 0.000 1.094 208 A CA 0.166 52.214 52.037 0.019 0.000 0.828 208 A CB 0.382 19.401 19.000 0.032 0.000 1.091 208 A HN 0.551 nan 8.150 nan 0.000 0.493 209 N N 0.996 119.711 118.700 0.025 0.000 2.452 209 N HA 0.151 4.891 4.740 -0.000 0.000 0.266 209 N C -1.773 173.762 175.510 0.042 0.000 1.209 209 N CA -1.420 51.660 53.050 0.048 0.000 0.929 209 N CB 0.978 39.493 38.487 0.046 0.000 1.063 209 N HN 0.311 nan 8.380 nan 0.000 0.472 210 P HA -0.001 nan 4.420 nan 0.000 0.261 210 P C 1.572 178.721 177.300 -0.253 0.000 1.268 210 P CA -0.149 62.897 63.100 -0.091 0.000 0.833 210 P CB 0.506 32.139 31.700 -0.113 0.000 1.231 211 L N 1.734 122.807 121.223 -0.249 0.000 2.011 211 L HA -0.216 4.124 4.340 -0.000 0.000 0.225 211 L C 1.756 178.419 176.870 -0.345 0.000 1.084 211 L CA 2.226 56.781 54.840 -0.475 0.000 0.791 211 L CB -0.905 41.092 42.059 -0.104 0.000 0.898 211 L HN -0.068 nan 8.230 nan 0.000 0.440 212 E N -0.222 119.934 120.200 -0.074 0.000 2.474 212 E HA 0.271 4.621 4.350 -0.000 0.000 0.195 212 E C 0.711 177.333 176.600 0.038 0.000 1.039 212 E CA 0.526 56.967 56.400 0.068 0.000 0.881 212 E CB -0.010 29.765 29.700 0.126 0.000 0.970 212 E HN 0.575 nan 8.360 nan 0.000 0.486 213 A N 0.985 123.781 122.820 -0.040 0.000 2.271 213 A HA 0.467 4.787 4.320 -0.000 0.000 0.288 213 A C 1.109 178.662 177.584 -0.051 0.000 1.094 213 A CA -0.427 51.585 52.037 -0.042 0.000 0.828 213 A CB 0.509 19.491 19.000 -0.031 0.000 1.091 213 A HN 0.051 nan 8.150 nan 0.000 0.493 214 I N -1.534 119.004 120.570 -0.054 0.000 2.810 214 I HA 0.114 4.284 4.170 -0.000 0.000 0.262 214 I C -0.343 175.618 176.117 -0.260 0.000 1.131 214 I CA 0.685 61.928 61.300 -0.095 0.000 1.453 214 I CB -0.021 37.988 38.000 0.016 0.000 1.161 214 I HN 0.581 nan 8.210 nan 0.000 0.444 215 Y N 0.322 120.661 120.300 0.065 0.000 2.512 215 Y HA 0.566 5.116 4.550 -0.000 0.000 0.348 215 Y C -0.262 175.700 175.900 0.103 0.000 0.990 215 Y CA -0.763 57.402 58.100 0.109 0.000 1.033 215 Y CB 1.763 40.339 38.460 0.192 0.000 1.259 215 Y HN -0.061 nan 8.280 nan 0.000 0.461 216 Q N 1.312 121.239 119.800 0.211 0.000 2.345 216 Q HA 0.765 5.105 4.340 -0.000 0.000 0.275 216 Q C -0.987 175.070 176.000 0.096 0.000 1.063 216 Q CA -0.615 55.263 55.803 0.125 0.000 0.819 216 Q CB 2.668 31.437 28.738 0.052 0.000 1.356 216 Q HN 0.968 nan 8.270 nan 0.000 0.418 217 G N 0.355 109.186 108.800 0.052 0.000 2.320 217 G HA2 0.377 4.337 3.960 -0.000 0.000 0.297 217 G HA3 0.377 4.337 3.960 -0.000 0.000 0.297 217 G C -0.406 174.464 174.900 -0.049 0.000 1.344 217 G CA -0.119 44.982 45.100 0.003 0.000 0.851 217 G HN 0.700 nan 8.290 nan 0.000 0.567 218 A N -0.882 121.878 122.820 -0.101 0.000 2.121 218 A HA 0.377 4.697 4.320 -0.000 0.000 0.218 218 A C 2.211 179.579 177.584 -0.361 0.000 1.154 218 A CA 2.525 54.458 52.037 -0.173 0.000 0.679 218 A CB -0.394 18.507 19.000 -0.164 0.000 0.795 218 A HN 1.928 nan 8.150 nan 0.000 0.458 219 G N -1.521 107.061 108.800 -0.363 0.000 3.088 219 G HA2 0.322 4.282 3.960 -0.000 0.000 0.217 219 G HA3 0.322 4.282 3.960 -0.000 0.000 0.217 219 G C 1.328 176.118 174.900 -0.184 0.000 1.159 219 G CA 0.838 45.653 45.100 -0.475 0.000 0.760 219 G HN 0.593 nan 8.290 nan 0.000 0.550 220 A N 1.467 124.224 122.820 -0.106 0.000 1.917 220 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 220 A C 2.746 180.318 177.584 -0.019 0.000 1.182 220 A CA 2.292 54.312 52.037 -0.028 0.000 0.633 220 A CB -0.698 18.351 19.000 0.082 0.000 0.819 220 A HN 0.796 nan 8.150 nan 0.000 0.448 221 A N -0.784 122.053 122.820 0.027 0.000 2.070 221 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 221 A C 1.322 178.917 177.584 0.018 0.000 1.159 221 A CA 1.840 53.910 52.037 0.053 0.000 0.656 221 A CB -0.364 18.682 19.000 0.076 0.000 0.800 221 A HN 0.438 nan 8.150 nan 0.000 0.453 222 D N -1.457 118.944 120.400 0.003 0.000 2.368 222 D HA 0.197 4.837 4.640 -0.000 0.000 0.218 222 D C -0.270 175.916 176.300 -0.190 0.000 1.112 222 D CA -0.122 53.851 54.000 -0.045 0.000 0.834 222 D CB -0.154 40.660 40.800 0.023 0.000 0.953 222 D HN 0.301 nan 8.370 nan 0.000 0.505 223 C N 1.659 120.724 119.300 -0.392 0.000 2.466 223 C HA 0.605 5.065 4.460 -0.000 0.000 0.379 223 C C 0.516 175.026 174.990 -0.800 0.000 1.251 223 C CA -0.540 57.992 59.018 -0.809 0.000 2.263 223 C CB 0.101 26.926 27.740 -1.526 0.000 2.511 223 C HN 0.365 nan 8.230 nan 0.000 0.573 224 E N 0.815 120.655 120.200 -0.599 0.000 2.407 224 E HA 0.542 4.892 4.350 -0.000 0.000 0.279 224 E C -1.658 174.914 176.600 -0.047 0.000 1.012 224 E CA -0.705 55.613 56.400 -0.136 0.000 0.800 224 E CB 0.616 30.312 29.700 -0.006 0.000 1.276 224 E HN 0.347 nan 8.360 nan 0.000 0.452 225 F N 1.627 121.704 119.950 0.211 0.000 2.412 225 F HA 0.194 4.721 4.527 0.000 0.000 0.348 225 F C 1.621 177.444 175.800 0.038 0.000 1.102 225 F CA -0.155 57.927 58.000 0.137 0.000 1.196 225 F CB 1.102 40.168 39.000 0.110 0.000 1.144 225 F HN 0.539 nan 8.300 nan 0.000 0.541 226 E N 1.650 121.960 120.200 0.184 0.000 2.140 226 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 226 E C -0.104 176.532 176.600 0.059 0.000 0.973 226 E CA 0.786 57.237 56.400 0.085 0.000 0.829 226 E CB 0.136 29.858 29.700 0.037 0.000 0.781 226 E HN 0.808 nan 8.360 nan 0.000 0.466 227 E N -0.812 119.419 120.200 0.052 0.000 2.403 227 E HA 0.506 4.856 4.350 -0.000 0.000 0.280 227 E C -1.065 175.386 176.600 -0.248 0.000 1.101 227 E CA -0.475 55.845 56.400 -0.132 0.000 0.856 227 E CB 0.879 30.499 29.700 -0.133 0.000 1.303 227 E HN -0.132 nan 8.360 nan 0.000 0.441 228 I N 0.915 121.076 120.570 -0.682 0.000 2.730 228 I HA 0.674 4.844 4.170 -0.000 0.000 0.298 228 I C -0.933 174.682 176.117 -0.836 0.000 1.089 228 I CA -0.985 59.832 61.300 -0.805 0.000 1.041 228 I CB 2.225 39.473 38.000 -1.253 0.000 1.235 228 I HN 0.592 nan 8.210 nan 0.000 0.423 229 S N 4.534 119.966 115.700 -0.446 0.000 2.549 229 S HA 0.757 5.227 4.470 -0.000 0.000 0.280 229 S C -1.536 172.972 174.600 -0.155 0.000 1.109 229 S CA -0.453 57.559 58.200 -0.313 0.000 0.905 229 S CB 1.526 64.596 63.200 -0.217 0.000 1.081 229 S HN 0.506 nan 8.310 nan 0.000 0.477 230 Y N -0.040 120.159 120.300 -0.168 0.000 2.581 230 Y HA 0.847 5.397 4.550 -0.000 0.000 0.345 230 Y C -0.912 174.950 175.900 -0.064 0.000 1.036 230 Y CA -0.870 57.185 58.100 -0.075 0.000 1.042 230 Y CB 1.461 39.926 38.460 0.010 0.000 1.289 230 Y HN 0.483 nan 8.280 nan 0.000 0.471 231 T N 2.658 117.315 114.554 0.171 0.000 2.991 231 T HA 0.507 4.857 4.350 -0.000 0.000 0.303 231 T C -1.493 173.287 174.700 0.132 0.000 1.015 231 T CA -0.651 61.466 62.100 0.027 0.000 1.007 231 T CB 1.465 70.282 68.868 -0.085 0.000 1.034 231 T HN 0.624 nan 8.240 nan 0.000 0.446 232 V N 4.160 124.134 119.914 0.100 0.000 2.370 232 V HA 0.450 4.570 4.120 -0.000 0.000 0.283 232 V C -1.095 175.027 176.094 0.046 0.000 1.023 232 V CA -0.726 61.670 62.300 0.161 0.000 0.857 232 V CB 0.650 32.585 31.823 0.187 0.000 0.985 232 V HN 0.798 nan 8.190 nan 0.000 0.443 233 Y N 3.213 123.689 120.300 0.292 0.000 2.341 233 Y HA 0.494 5.044 4.550 -0.000 0.000 0.337 233 Y C 0.333 176.399 175.900 0.276 0.000 1.014 233 Y CA -0.308 57.952 58.100 0.266 0.000 1.111 233 Y CB 1.643 40.258 38.460 0.258 0.000 1.194 233 Y HN 0.577 nan 8.280 nan 0.000 0.462 234 Q N 2.215 122.240 119.800 0.374 0.000 2.293 234 Q HA 0.473 4.813 4.340 -0.000 0.000 0.261 234 Q C -0.935 175.188 176.000 0.205 0.000 0.960 234 Q CA -0.595 55.315 55.803 0.179 0.000 0.882 234 Q CB 1.327 30.200 28.738 0.226 0.000 1.275 234 Q HN 0.652 nan 8.270 nan 0.000 0.445 235 S N 4.334 120.068 115.700 0.055 0.000 2.433 235 S HA 0.632 5.102 4.470 -0.000 0.000 0.310 235 S C -1.352 173.323 174.600 0.124 0.000 1.097 235 S CA -0.380 57.895 58.200 0.125 0.000 1.103 235 S CB 0.277 63.666 63.200 0.316 0.000 0.992 235 S HN 0.572 nan 8.310 nan 0.000 0.469 236 Y N 2.140 122.433 120.300 -0.013 0.000 2.689 236 Y HA 0.729 5.279 4.550 -0.000 0.000 0.333 236 Y C -1.781 174.130 175.900 0.017 0.000 1.190 236 Y CA -1.579 56.512 58.100 -0.016 0.000 1.063 236 Y CB 0.848 39.297 38.460 -0.018 0.000 1.294 236 Y HN 0.428 nan 8.280 nan 0.000 0.466 237 L N 2.341 123.691 121.223 0.212 0.000 2.313 237 L HA 0.461 4.801 4.340 -0.000 0.000 0.283 237 L C -0.977 176.056 176.870 0.271 0.000 1.013 237 L CA -0.522 54.399 54.840 0.135 0.000 0.816 237 L CB 1.451 43.564 42.059 0.090 0.000 1.236 237 L HN 0.685 nan 8.230 nan 0.000 0.419 238 D N 1.687 122.257 120.400 0.284 0.000 2.442 238 D HA 0.258 4.898 4.640 -0.000 0.000 0.254 238 D C -0.366 176.029 176.300 0.159 0.000 1.069 238 D CA 0.121 54.317 54.000 0.328 0.000 1.017 238 D CB 1.056 42.164 40.800 0.513 0.000 1.172 238 D HN 0.332 nan 8.370 nan 0.000 0.561 239 Q N 0.036 119.867 119.800 0.051 0.000 2.460 239 Q HA -0.185 4.155 4.340 -0.000 0.000 0.311 239 Q C -0.484 175.536 176.000 0.035 0.000 1.396 239 Q CA 0.387 56.179 55.803 -0.019 0.000 0.838 239 Q CB -2.154 26.484 28.738 -0.168 0.000 1.140 239 Q HN 0.479 nan 8.270 nan 0.000 0.415 240 L N 2.218 123.451 121.223 0.018 0.000 2.540 240 L HA 0.099 4.439 4.340 -0.000 0.000 0.276 240 L C -1.130 175.838 176.870 0.163 0.000 1.212 240 L CA -1.162 53.663 54.840 -0.026 0.000 0.893 240 L CB -0.237 41.612 42.059 -0.350 0.000 1.138 240 L HN -0.008 nan 8.230 nan 0.000 0.491 241 P HA 0.103 nan 4.420 nan 0.000 0.271 241 P C -0.836 176.629 177.300 0.275 0.000 1.216 241 P CA -0.113 63.087 63.100 0.167 0.000 0.771 241 P CB 1.149 32.906 31.700 0.096 0.000 0.864 242 V N 2.634 122.644 119.914 0.159 0.000 2.555 242 V HA 0.725 4.845 4.120 -0.000 0.000 0.302 242 V C 0.905 177.005 176.094 0.011 0.000 1.038 242 V CA -0.270 62.053 62.300 0.039 0.000 0.887 242 V CB 1.636 33.369 31.823 -0.149 0.000 0.991 242 V HN 0.840 nan 8.190 nan 0.000 0.434 243 G N 1.796 110.596 108.800 -0.001 0.000 3.175 243 G HA2 0.555 4.515 3.960 -0.000 0.000 0.153 243 G HA3 0.555 4.515 3.960 -0.000 0.000 0.153 243 G C 0.628 175.516 174.900 -0.021 0.000 1.216 243 G CA 0.599 45.698 45.100 -0.002 0.000 0.943 243 G HN 0.743 nan 8.290 nan 0.000 0.611 244 Q N -1.438 118.354 119.800 -0.012 0.000 2.008 244 Q HA -0.032 4.308 4.340 -0.000 0.000 0.196 244 Q C 2.484 178.471 176.000 -0.021 0.000 0.973 244 Q CA 2.120 57.913 55.803 -0.017 0.000 0.826 244 Q CB -1.899 26.833 28.738 -0.009 0.000 0.894 244 Q HN 1.120 nan 8.270 nan 0.000 0.439 245 N N 0.147 118.842 118.700 -0.009 0.000 2.635 245 N HA 0.363 5.103 4.740 -0.000 0.000 0.191 245 N C 1.511 177.013 175.510 -0.013 0.000 1.155 245 N CA 1.443 54.490 53.050 -0.005 0.000 0.927 245 N CB -0.459 38.033 38.487 0.009 0.000 0.976 245 N HN 1.627 nan 8.380 nan 0.000 0.448 246 G N -1.523 107.255 108.800 -0.037 0.000 2.451 246 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.208 246 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.208 246 G C -0.738 174.130 174.900 -0.052 0.000 1.248 246 G CA -0.225 44.820 45.100 -0.091 0.000 0.989 246 G HN 0.501 nan 8.290 nan 0.000 0.559 247 Y N 0.733 121.039 120.300 0.011 0.000 2.729 247 Y HA 0.352 4.902 4.550 0.000 0.000 0.331 247 Y C 1.467 177.375 175.900 0.013 0.000 1.208 247 Y CA 0.357 58.465 58.100 0.013 0.000 1.521 247 Y CB 0.161 38.632 38.460 0.017 0.000 1.233 247 Y HN 0.693 nan 8.280 nan 0.000 0.539 248 I N 5.165 125.872 120.570 0.228 0.000 2.325 248 I HA 0.598 4.768 4.170 -0.000 0.000 0.291 248 I C -1.460 174.711 176.117 0.091 0.000 1.019 248 I CA -0.110 61.262 61.300 0.119 0.000 1.302 248 I CB 0.215 38.264 38.000 0.082 0.000 1.401 248 I HN 0.390 nan 8.210 nan 0.000 0.485 249 L N 7.253 128.514 121.223 0.063 0.000 2.472 249 L HA 0.575 4.915 4.340 -0.000 0.000 0.260 249 L C -2.553 174.331 176.870 0.022 0.000 0.963 249 L CA -1.724 53.136 54.840 0.034 0.000 0.829 249 L CB 2.208 44.283 42.059 0.027 0.000 1.348 249 L HN 0.413 nan 8.230 nan 0.000 0.408 250 P HA 0.168 nan 4.420 nan 0.000 0.271 250 P C 0.552 177.851 177.300 -0.002 0.000 1.380 250 P CA -0.120 62.980 63.100 -0.001 0.000 0.992 250 P CB 0.507 32.201 31.700 -0.010 0.000 1.230 251 L N 2.544 123.769 121.223 0.003 0.000 2.275 251 L HA -0.082 4.258 4.340 -0.000 0.000 0.215 251 L C 2.325 179.191 176.870 -0.007 0.000 1.119 251 L CA 0.953 55.797 54.840 0.006 0.000 0.790 251 L CB -0.601 41.466 42.059 0.013 0.000 0.919 251 L HN 0.261 nan 8.230 nan 0.000 0.443 252 I N -0.245 120.311 120.570 -0.023 0.000 2.333 252 I HA -0.197 3.973 4.170 -0.000 0.000 0.246 252 I C 2.018 178.095 176.117 -0.067 0.000 1.106 252 I CA 0.931 62.204 61.300 -0.045 0.000 1.411 252 I CB -0.321 37.643 38.000 -0.060 0.000 1.082 252 I HN 0.200 nan 8.210 nan 0.000 0.420 253 D N 1.374 121.734 120.400 -0.067 0.000 2.087 253 D HA -0.164 4.476 4.640 -0.000 0.000 0.192 253 D C 2.189 178.468 176.300 -0.034 0.000 0.993 253 D CA 1.446 55.400 54.000 -0.077 0.000 0.828 253 D CB -0.362 40.410 40.800 -0.047 0.000 0.968 253 D HN 0.241 nan 8.370 nan 0.000 0.448 254 L N 0.318 121.539 121.223 -0.003 0.000 2.551 254 L HA -0.021 4.319 4.340 -0.000 0.000 0.228 254 L C 1.590 178.486 176.870 0.044 0.000 1.153 254 L CA 0.750 55.607 54.840 0.030 0.000 0.851 254 L CB -0.255 41.821 42.059 0.029 0.000 0.959 254 L HN 0.039 nan 8.230 nan 0.000 0.451 255 S N -2.920 112.792 115.700 0.019 0.000 2.602 255 S HA 0.171 4.641 4.470 -0.000 0.000 0.240 255 S C 0.475 175.081 174.600 0.009 0.000 0.992 255 S CA -0.576 57.639 58.200 0.026 0.000 0.971 255 S CB 0.105 63.316 63.200 0.019 0.000 0.855 255 S HN 0.095 nan 8.310 nan 0.000 0.481 256 T N 2.716 117.266 114.554 -0.007 0.000 2.855 256 T HA 0.563 4.913 4.350 -0.000 0.000 0.281 256 T C -0.567 174.140 174.700 0.013 0.000 1.007 256 T CA -0.624 61.456 62.100 -0.034 0.000 1.009 256 T CB 1.380 70.157 68.868 -0.151 0.000 0.983 256 T HN 0.262 nan 8.240 nan 0.000 0.455 257 L N 3.236 124.459 121.223 0.000 0.000 2.275 257 L HA 0.436 4.776 4.340 -0.000 0.000 0.288 257 L C -0.946 176.008 176.870 0.140 0.000 1.046 257 L CA -1.026 53.782 54.840 -0.053 0.000 0.805 257 L CB 0.570 42.487 42.059 -0.237 0.000 1.193 257 L HN 0.627 nan 8.230 nan 0.000 0.426 258 Y N 4.735 125.088 120.300 0.088 0.000 2.402 258 Y HA 0.469 5.019 4.550 -0.000 0.000 0.332 258 Y C -0.804 175.036 175.900 -0.100 0.000 0.960 258 Y CA -1.224 56.978 58.100 0.169 0.000 1.228 258 Y CB 0.557 39.254 38.460 0.395 0.000 1.120 258 Y HN 0.524 nan 8.280 nan 0.000 0.491 259 N N 5.838 124.100 118.700 -0.731 0.000 2.312 259 N HA 0.573 5.313 4.740 -0.000 0.000 0.296 259 N C -1.537 173.455 175.510 -0.863 0.000 1.193 259 N CA -0.655 51.886 53.050 -0.849 0.000 0.773 259 N CB 2.326 40.301 38.487 -0.853 0.000 1.435 259 N HN 0.544 nan 8.380 nan 0.000 0.484 260 L N 0.487 121.412 121.223 -0.498 0.000 2.346 260 L HA 0.597 4.937 4.340 -0.000 0.000 0.276 260 L C -0.060 176.807 176.870 -0.004 0.000 1.006 260 L CA -0.545 54.185 54.840 -0.184 0.000 0.817 260 L CB 1.773 43.684 42.059 -0.247 0.000 1.272 260 L HN 0.391 nan 8.230 nan 0.000 0.421 261 E N 2.316 122.656 120.200 0.233 0.000 2.390 261 E HA 0.370 4.720 4.350 -0.000 0.000 0.277 261 E C -1.546 175.159 176.600 0.175 0.000 0.939 261 E CA -0.825 55.704 56.400 0.216 0.000 0.769 261 E CB 3.172 33.074 29.700 0.337 0.000 1.251 261 E HN 0.686 nan 8.360 nan 0.000 0.450 262 N N -0.074 118.659 118.700 0.055 0.000 2.405 262 N HA 0.551 5.291 4.740 -0.000 0.000 0.285 262 N C -1.068 174.482 175.510 0.067 0.000 1.262 262 N CA -0.622 52.392 53.050 -0.060 0.000 0.773 262 N CB 1.872 40.197 38.487 -0.270 0.000 1.490 262 N HN 0.486 nan 8.380 nan 0.000 0.486 263 S N -1.502 114.247 115.700 0.081 0.000 2.688 263 S HA 0.919 5.389 4.470 -0.000 0.000 0.275 263 S C -1.508 173.167 174.600 0.125 0.000 1.175 263 S CA -0.801 57.472 58.200 0.123 0.000 0.818 263 S CB 1.271 64.573 63.200 0.171 0.000 1.157 263 S HN 1.133 nan 8.310 nan 0.000 0.482 264 A N 0.805 123.703 122.820 0.129 0.000 2.449 264 A HA 0.829 5.149 4.320 -0.000 0.000 0.302 264 A C -1.493 176.175 177.584 0.140 0.000 1.048 264 A CA -0.758 51.363 52.037 0.139 0.000 0.708 264 A CB 1.670 20.752 19.000 0.137 0.000 1.274 264 A HN 0.815 nan 8.150 nan 0.000 0.410 265 Q N 0.458 120.363 119.800 0.175 0.000 2.345 265 Q HA 0.781 5.121 4.340 -0.000 0.000 0.275 265 Q C -0.684 175.467 176.000 0.252 0.000 1.063 265 Q CA -0.576 55.372 55.803 0.242 0.000 0.819 265 Q CB 2.025 30.960 28.738 0.328 0.000 1.356 265 Q HN 1.298 nan 8.270 nan 0.000 0.418 266 A N -0.350 122.613 122.820 0.239 0.000 2.437 266 A HA 0.937 5.257 4.320 -0.000 0.000 0.288 266 A C 0.348 178.042 177.584 0.183 0.000 1.201 266 A CA -0.289 51.804 52.037 0.093 0.000 0.795 266 A CB 1.417 20.448 19.000 0.052 0.000 1.359 266 A HN 1.461 nan 8.150 nan 0.000 0.435 267 G N -1.075 107.739 108.800 0.024 0.000 2.181 267 G HA2 0.008 3.968 3.960 -0.000 0.000 0.152 267 G HA3 0.008 3.968 3.960 -0.000 0.000 0.152 267 G C -0.435 174.493 174.900 0.047 0.000 1.026 267 G CA -0.036 45.135 45.100 0.117 0.000 0.699 267 G HN 0.746 nan 8.290 nan 0.000 0.497 268 L N 1.117 122.170 121.223 -0.284 0.000 2.395 268 L HA 0.732 5.072 4.340 -0.000 0.000 0.269 268 L C 0.610 177.415 176.870 -0.108 0.000 1.133 268 L CA 0.119 54.759 54.840 -0.334 0.000 0.812 268 L CB 1.582 43.304 42.059 -0.562 0.000 1.125 268 L HN 0.161 nan 8.230 nan 0.000 0.452 269 T N 2.179 116.698 114.554 -0.059 0.000 2.916 269 T HA 0.382 4.732 4.350 -0.000 0.000 0.298 269 T C -2.660 172.014 174.700 -0.043 0.000 1.031 269 T CA -1.361 60.720 62.100 -0.031 0.000 0.993 269 T CB 1.926 70.792 68.868 -0.003 0.000 1.045 269 T HN 0.211 nan 8.240 nan 0.000 0.454 270 P HA 0.083 nan 4.420 nan 0.000 0.261 270 P C 0.376 177.650 177.300 -0.044 0.000 1.173 270 P CA 0.412 63.489 63.100 -0.038 0.000 0.760 270 P CB 0.155 31.841 31.700 -0.022 0.000 0.783 271 N N -0.987 117.672 118.700 -0.068 0.000 2.828 271 N HA -0.136 4.604 4.740 -0.000 0.000 0.248 271 N C -0.576 174.898 175.510 -0.059 0.000 1.044 271 N CA 0.753 53.763 53.050 -0.066 0.000 0.851 271 N CB -1.677 36.793 38.487 -0.028 0.000 1.136 271 N HN 0.195 nan 8.380 nan 0.000 0.572 272 V N 0.974 120.850 119.914 -0.063 0.000 2.513 272 V HA 0.251 4.371 4.120 -0.000 0.000 0.299 272 V C 0.183 176.248 176.094 -0.049 0.000 1.035 272 V CA -0.796 61.484 62.300 -0.033 0.000 0.889 272 V CB 2.100 33.922 31.823 -0.002 0.000 0.988 272 V HN -0.057 nan 8.190 nan 0.000 0.440 273 D N 3.124 123.505 120.400 -0.031 0.000 2.401 273 D HA 0.157 4.797 4.640 -0.000 0.000 0.254 273 D C -0.599 175.711 176.300 0.016 0.000 1.192 273 D CA 0.447 54.424 54.000 -0.038 0.000 0.885 273 D CB 0.451 41.252 40.800 0.001 0.000 1.147 273 D HN 0.356 nan 8.370 nan 0.000 0.478 274 F N 3.740 123.599 119.950 -0.152 0.000 2.361 274 F HA 0.336 4.863 4.527 0.000 0.000 0.364 274 F C -0.765 174.982 175.800 -0.089 0.000 1.120 274 F CA -0.758 57.169 58.000 -0.121 0.000 1.102 274 F CB 0.747 39.648 39.000 -0.166 0.000 1.183 274 F HN 0.004 nan 8.300 nan 0.000 0.476 275 V N 6.896 126.525 119.914 -0.477 0.000 2.417 275 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 275 V C -0.581 175.275 176.094 -0.396 0.000 1.024 275 V CA -0.903 61.208 62.300 -0.315 0.000 0.861 275 V CB 1.421 33.135 31.823 -0.182 0.000 0.985 275 V HN 0.483 nan 8.190 nan 0.000 0.436 276 V N 5.000 124.779 119.914 -0.225 0.000 2.328 276 V HA 0.342 4.462 4.120 -0.000 0.000 0.278 276 V C 0.106 176.075 176.094 -0.208 0.000 1.021 276 V CA -0.728 61.447 62.300 -0.209 0.000 0.838 276 V CB 1.340 33.100 31.823 -0.105 0.000 0.999 276 V HN 0.813 nan 8.190 nan 0.000 0.447 277 Q N 2.979 122.666 119.800 -0.189 0.000 2.364 277 Q HA 0.271 4.611 4.340 -0.000 0.000 0.267 277 Q C -0.858 174.989 176.000 -0.255 0.000 0.999 277 Q CA 0.144 55.856 55.803 -0.152 0.000 0.886 277 Q CB 1.016 29.693 28.738 -0.102 0.000 1.243 277 Q HN 0.636 nan 8.270 nan 0.000 0.415 278 Y N 0.053 120.247 120.300 -0.177 0.000 2.299 278 Y HA 0.357 4.907 4.550 -0.000 0.000 0.326 278 Y C 0.727 176.524 175.900 -0.171 0.000 1.164 278 Y CA -0.339 57.545 58.100 -0.360 0.000 1.234 278 Y CB 1.055 39.240 38.460 -0.460 0.000 1.219 278 Y HN 0.657 nan 8.280 nan 0.000 0.497 279 A N 2.956 125.800 122.820 0.039 0.000 2.296 279 A HA 0.365 4.685 4.320 -0.000 0.000 0.264 279 A C -0.230 177.342 177.584 -0.020 0.000 1.097 279 A CA -0.727 51.274 52.037 -0.061 0.000 0.811 279 A CB 0.084 18.932 19.000 -0.253 0.000 1.072 279 A HN 0.901 nan 8.150 nan 0.000 0.495 280 N N -0.716 117.896 118.700 -0.146 0.000 2.413 280 N HA 0.616 5.356 4.740 -0.000 0.000 0.266 280 N C 0.734 176.121 175.510 -0.205 0.000 1.238 280 N CA -0.453 52.505 53.050 -0.154 0.000 0.972 280 N CB 0.615 39.003 38.487 -0.166 0.000 1.210 280 N HN 0.606 nan 8.380 nan 0.000 0.547 281 L N -3.665 117.474 121.223 -0.140 0.000 3.015 281 L HA -0.263 4.077 4.340 -0.000 0.000 0.389 281 L C -0.563 176.497 176.870 0.316 0.000 0.737 281 L CA 1.561 56.427 54.840 0.043 0.000 3.213 281 L CB -1.211 40.822 42.059 -0.043 0.000 0.600 281 L HN 0.561 nan 8.230 nan 0.000 0.774 282 Y N 2.057 122.336 120.300 -0.035 0.000 2.425 282 Y HA 0.286 4.836 4.550 -0.000 0.000 0.331 282 Y C 1.209 177.111 175.900 0.003 0.000 1.157 282 Y CA -0.269 57.701 58.100 -0.217 0.000 1.372 282 Y CB 0.266 38.143 38.460 -0.971 0.000 1.253 282 Y HN 0.116 nan 8.280 nan 0.000 0.536 283 R N 3.959 124.588 120.500 0.216 0.000 2.247 283 R HA 0.252 4.592 4.340 -0.000 0.000 0.329 283 R C -1.500 174.882 176.300 0.136 0.000 1.014 283 R CA -0.625 55.606 56.100 0.218 0.000 0.907 283 R CB 0.250 30.607 30.300 0.096 0.000 1.146 283 R HN 0.508 nan 8.270 nan 0.000 0.499 284 Y N 3.163 123.583 120.300 0.201 0.000 2.486 284 Y HA 0.036 4.586 4.550 -0.000 0.000 0.348 284 Y C 1.466 177.435 175.900 0.114 0.000 1.000 284 Y CA -0.242 57.985 58.100 0.212 0.000 1.253 284 Y CB 0.599 39.191 38.460 0.219 0.000 1.140 284 Y HN 0.462 nan 8.280 nan 0.000 0.526 285 L N 1.929 123.280 121.223 0.213 0.000 2.131 285 L HA 0.009 4.349 4.340 -0.000 0.000 0.206 285 L C 0.842 177.829 176.870 0.194 0.000 1.087 285 L CA 0.666 55.572 54.840 0.109 0.000 0.767 285 L CB -0.166 41.882 42.059 -0.018 0.000 0.917 285 L HN 0.611 nan 8.230 nan 0.000 0.441 286 S N -2.120 113.759 115.700 0.298 0.000 2.570 286 S HA 0.620 5.090 4.470 -0.000 0.000 0.270 286 S C -0.620 174.187 174.600 0.345 0.000 1.149 286 S CA -0.682 57.668 58.200 0.250 0.000 0.837 286 S CB 2.336 65.730 63.200 0.323 0.000 1.124 286 S HN -0.078 nan 8.310 nan 0.000 0.465 287 T N 1.882 116.556 114.554 0.199 0.000 2.921 287 T HA 0.604 4.954 4.350 -0.000 0.000 0.297 287 T C -1.035 173.664 174.700 -0.000 0.000 1.013 287 T CA -0.396 61.778 62.100 0.122 0.000 0.990 287 T CB 0.898 69.895 68.868 0.216 0.000 1.023 287 T HN 0.660 nan 8.240 nan 0.000 0.447 288 I N 2.249 122.746 120.570 -0.121 0.000 2.509 288 I HA 0.727 4.897 4.170 -0.000 0.000 0.293 288 I C -0.410 175.566 176.117 -0.235 0.000 1.020 288 I CA -0.973 60.298 61.300 -0.049 0.000 1.088 288 I CB 1.780 39.847 38.000 0.111 0.000 1.267 288 I HN 0.732 nan 8.210 nan 0.000 0.430 289 A N 6.299 129.036 122.820 -0.137 0.000 2.335 289 A HA 0.748 5.068 4.320 -0.000 0.000 0.304 289 A C -1.147 176.518 177.584 0.136 0.000 1.118 289 A CA -0.467 51.499 52.037 -0.117 0.000 0.757 289 A CB 1.364 20.203 19.000 -0.268 0.000 1.188 289 A HN 0.389 nan 8.150 nan 0.000 0.460 290 V N 3.266 123.277 119.914 0.162 0.000 2.370 290 V HA 0.328 4.448 4.120 -0.000 0.000 0.283 290 V C -0.727 175.564 176.094 0.328 0.000 1.023 290 V CA -0.384 62.054 62.300 0.229 0.000 0.857 290 V CB 1.240 33.140 31.823 0.128 0.000 0.985 290 V HN 0.780 nan 8.190 nan 0.000 0.443 291 F N 5.212 125.272 119.950 0.183 0.000 2.451 291 F HA 0.378 4.905 4.527 0.000 0.000 0.356 291 F C 0.447 176.189 175.800 -0.097 0.000 1.178 291 F CA -1.837 56.196 58.000 0.055 0.000 1.210 291 F CB 0.209 39.258 39.000 0.082 0.000 1.504 291 F HN 0.589 nan 8.300 nan 0.000 0.598 292 D N 4.140 124.542 120.400 0.005 0.000 2.470 292 D HA -0.030 4.610 4.640 -0.000 0.000 0.226 292 D C -0.062 175.876 176.300 -0.604 0.000 1.196 292 D CA 0.091 53.793 54.000 -0.496 0.000 0.979 292 D CB -0.331 40.415 40.800 -0.090 0.000 1.059 292 D HN 0.263 nan 8.370 nan 0.000 0.515 293 N N 2.722 120.807 118.700 -1.024 0.000 3.050 293 N HA 0.193 4.933 4.740 -0.000 0.000 0.289 293 N C 0.730 175.898 175.510 -0.570 0.000 1.209 293 N CA 0.420 52.898 53.050 -0.954 0.000 1.154 293 N CB -0.473 37.274 38.487 -1.233 0.000 1.444 293 N HN 0.594 nan 8.380 nan 0.000 0.529 294 G N 0.892 109.459 108.800 -0.388 0.000 2.323 294 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.292 294 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.292 294 G C 0.977 175.714 174.900 -0.270 0.000 1.040 294 G CA 0.546 45.492 45.100 -0.257 0.000 0.942 294 G HN 1.100 nan 8.290 nan 0.000 0.506 295 G N -2.274 106.305 108.800 -0.368 0.000 2.195 295 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.246 295 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.246 295 G C 0.470 175.170 174.900 -0.334 0.000 0.984 295 G CA 0.705 45.654 45.100 -0.251 0.000 0.633 295 G HN 1.728 nan 8.290 nan 0.000 0.525 296 S N 0.138 115.509 115.700 -0.548 0.000 2.462 296 S HA 0.758 5.228 4.470 -0.000 0.000 0.294 296 S C -0.805 173.327 174.600 -0.779 0.000 1.144 296 S CA -0.323 57.612 58.200 -0.442 0.000 1.088 296 S CB 0.738 63.740 63.200 -0.329 0.000 1.009 296 S HN 0.307 nan 8.310 nan 0.000 0.484 297 F N 3.173 123.020 119.950 -0.172 0.000 2.445 297 F HA 0.442 4.969 4.527 -0.000 0.000 0.348 297 F C 0.441 176.186 175.800 -0.092 0.000 1.125 297 F CA -0.860 57.050 58.000 -0.149 0.000 0.983 297 F CB 1.232 40.143 39.000 -0.148 0.000 1.198 297 F HN 0.387 nan 8.300 nan 0.000 0.436 298 N N 1.486 120.203 118.700 0.028 0.000 2.370 298 N HA 0.481 5.221 4.740 -0.000 0.000 0.303 298 N C -0.435 175.150 175.510 0.125 0.000 1.103 298 N CA -0.693 52.388 53.050 0.051 0.000 0.848 298 N CB 2.233 40.718 38.487 -0.003 0.000 1.235 298 N HN 0.577 nan 8.380 nan 0.000 0.496 299 A N 0.657 123.544 122.820 0.111 0.000 3.048 299 A HA 0.447 4.767 4.320 -0.000 0.000 0.264 299 A C 1.369 179.064 177.584 0.185 0.000 1.796 299 A CA 0.356 52.474 52.037 0.134 0.000 1.445 299 A CB -1.462 17.596 19.000 0.097 0.000 1.074 299 A HN 0.921 nan 8.150 nan 0.000 0.621 300 G N 0.866 109.839 108.800 0.288 0.000 2.302 300 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.263 300 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.263 300 G C 1.354 176.349 174.900 0.158 0.000 0.995 300 G CA 1.543 46.813 45.100 0.283 0.000 0.622 300 G HN 1.508 nan 8.290 nan 0.000 0.538 301 T N -0.574 114.053 114.554 0.122 0.000 2.977 301 T HA 0.004 4.354 4.350 -0.000 0.000 0.271 301 T C 1.531 176.270 174.700 0.064 0.000 1.105 301 T CA 1.929 64.075 62.100 0.077 0.000 1.116 301 T CB -0.273 68.628 68.868 0.054 0.000 0.878 301 T HN 0.637 nan 8.240 nan 0.000 0.509 302 D N 0.302 120.756 120.400 0.091 0.000 2.342 302 D HA 0.242 4.882 4.640 -0.000 0.000 0.221 302 D C 0.188 176.576 176.300 0.148 0.000 1.101 302 D CA -0.466 53.598 54.000 0.106 0.000 0.837 302 D CB -0.343 40.501 40.800 0.074 0.000 0.938 302 D HN 0.472 nan 8.370 nan 0.000 0.508 303 I N 0.453 121.061 120.570 0.064 0.000 2.509 303 I HA 0.217 4.387 4.170 -0.000 0.000 0.293 303 I C 0.704 176.765 176.117 -0.093 0.000 1.020 303 I CA -0.881 60.375 61.300 -0.073 0.000 1.088 303 I CB 2.086 39.974 38.000 -0.187 0.000 1.267 303 I HN -0.269 nan 8.210 nan 0.000 0.430 304 N N 3.767 122.362 118.700 -0.174 0.000 2.197 304 N HA 0.003 4.743 4.740 -0.000 0.000 0.184 304 N C -0.581 174.938 175.510 0.014 0.000 1.030 304 N CA 1.382 54.378 53.050 -0.090 0.000 0.851 304 N CB 0.238 38.628 38.487 -0.161 0.000 1.003 304 N HN 0.625 nan 8.380 nan 0.000 0.430 305 Y N -2.049 118.166 120.300 -0.142 0.000 2.713 305 Y HA 0.634 5.184 4.550 -0.000 0.000 0.335 305 Y C -1.768 173.948 175.900 -0.307 0.000 1.222 305 Y CA -1.426 56.573 58.100 -0.168 0.000 1.061 305 Y CB 0.517 38.922 38.460 -0.093 0.000 1.314 305 Y HN -0.276 nan 8.280 nan 0.000 0.453 306 L N 1.508 122.660 121.223 -0.119 0.000 2.333 306 L HA 0.913 5.253 4.340 -0.000 0.000 0.263 306 L C -0.149 176.588 176.870 -0.222 0.000 1.014 306 L CA -0.542 53.982 54.840 -0.528 0.000 0.820 306 L CB 2.259 43.489 42.059 -1.382 0.000 1.352 306 L HN 0.877 nan 8.230 nan 0.000 0.421 307 S N -0.100 115.381 115.700 -0.364 0.000 2.636 307 S HA 0.595 5.065 4.470 -0.000 0.000 0.268 307 S C -2.047 172.427 174.600 -0.210 0.000 1.159 307 S CA -0.595 57.568 58.200 -0.061 0.000 0.815 307 S CB 1.673 64.883 63.200 0.017 0.000 1.130 307 S HN 0.580 nan 8.310 nan 0.000 0.471 308 Q N 1.062 120.861 119.800 -0.002 0.000 2.304 308 Q HA 0.592 4.932 4.340 -0.000 0.000 0.270 308 Q C -0.895 175.131 176.000 0.042 0.000 1.035 308 Q CA -0.669 55.163 55.803 0.049 0.000 0.781 308 Q CB 2.210 31.028 28.738 0.134 0.000 1.261 308 Q HN 0.709 nan 8.270 nan 0.000 0.444 309 R N -0.263 120.268 120.500 0.052 0.000 2.781 309 R HA 0.666 5.006 4.340 -0.000 0.000 0.269 309 R C -1.272 175.051 176.300 0.037 0.000 1.025 309 R CA -0.650 55.468 56.100 0.030 0.000 0.914 309 R CB 1.544 31.852 30.300 0.012 0.000 1.236 309 R HN 0.302 nan 8.270 nan 0.000 0.465 310 T N 1.033 115.599 114.554 0.019 0.000 2.829 310 T HA 0.383 4.733 4.350 -0.000 0.000 0.282 310 T C 1.283 175.987 174.700 0.006 0.000 0.990 310 T CA 0.011 62.120 62.100 0.015 0.000 1.028 310 T CB 1.656 70.528 68.868 0.007 0.000 0.951 310 T HN 0.713 nan 8.240 nan 0.000 0.460 311 A N 3.078 125.900 122.820 0.004 0.000 2.054 311 A HA -0.192 4.128 4.320 -0.000 0.000 0.223 311 A C 2.076 179.656 177.584 -0.006 0.000 1.169 311 A CA 2.261 54.295 52.037 -0.005 0.000 0.655 311 A CB -1.634 17.361 19.000 -0.010 0.000 0.812 311 A HN 1.000 nan 8.150 nan 0.000 0.462 312 N N -1.878 116.820 118.700 -0.005 0.000 2.648 312 N HA 0.284 5.024 4.740 -0.000 0.000 0.210 312 N C 1.258 176.764 175.510 -0.006 0.000 1.464 312 N CA 1.289 54.335 53.050 -0.006 0.000 0.890 312 N CB -1.928 36.556 38.487 -0.005 0.000 1.179 312 N HN 1.906 nan 8.380 nan 0.000 0.476 313 F N -1.009 118.937 119.950 -0.006 0.000 3.033 313 F HA -0.255 4.272 4.527 -0.000 0.000 0.313 313 F C 1.198 176.991 175.800 -0.012 0.000 0.733 313 F CA 1.215 59.210 58.000 -0.008 0.000 0.978 313 F CB -2.619 36.375 39.000 -0.010 0.000 1.392 313 F HN 0.908 nan 8.300 nan 0.000 0.350 314 S N 0.855 116.550 115.700 -0.009 0.000 2.400 314 S HA 0.475 4.945 4.470 -0.000 0.000 0.295 314 S C -0.781 173.813 174.600 -0.009 0.000 1.113 314 S CA 0.094 58.287 58.200 -0.011 0.000 1.064 314 S CB 0.887 64.082 63.200 -0.007 0.000 0.990 314 S HN 0.534 nan 8.310 nan 0.000 0.502 315 D N 2.284 122.673 120.400 -0.019 0.000 2.277 315 D HA 0.303 4.943 4.640 -0.000 0.000 0.249 315 D C 1.168 177.460 176.300 -0.012 0.000 1.134 315 D CA -0.278 53.712 54.000 -0.016 0.000 0.863 315 D CB 1.075 41.849 40.800 -0.043 0.000 1.143 315 D HN 0.611 nan 8.370 nan 0.000 0.458 316 T N -0.197 114.358 114.554 0.001 0.000 3.107 316 T HA 0.031 4.381 4.350 -0.000 0.000 0.249 316 T C 0.733 175.431 174.700 -0.003 0.000 1.096 316 T CA -0.373 61.725 62.100 -0.003 0.000 1.012 316 T CB -0.080 68.788 68.868 -0.001 0.000 0.977 316 T HN 0.591 nan 8.240 nan 0.000 0.527 317 R N 0.008 120.516 120.500 0.014 0.000 2.621 317 R HA 0.271 4.611 4.340 -0.000 0.000 0.187 317 R C -0.917 175.441 176.300 0.098 0.000 1.340 317 R CA -0.660 55.457 56.100 0.028 0.000 1.251 317 R CB -0.660 29.630 30.300 -0.017 0.000 1.465 317 R HN 0.091 nan 8.270 nan 0.000 0.763 318 K N 2.635 123.050 120.400 0.024 0.000 2.363 318 K HA 0.286 4.606 4.320 -0.000 0.000 0.289 318 K C -0.898 175.716 176.600 0.023 0.000 1.063 318 K CA -0.024 56.250 56.287 -0.022 0.000 0.967 318 K CB 0.456 32.833 32.500 -0.205 0.000 0.987 318 K HN 0.434 nan 8.250 nan 0.000 0.473 319 L N 3.861 125.187 121.223 0.171 0.000 2.388 319 L HA 0.346 4.686 4.340 -0.000 0.000 0.264 319 L C -0.164 176.836 176.870 0.215 0.000 0.998 319 L CA -1.324 53.639 54.840 0.204 0.000 0.817 319 L CB 1.804 44.053 42.059 0.318 0.000 1.338 319 L HN 0.737 nan 8.230 nan 0.000 0.414 320 D N 0.592 121.091 120.400 0.166 0.000 2.362 320 D HA 0.084 4.724 4.640 -0.000 0.000 0.242 320 D C -2.173 174.231 176.300 0.173 0.000 1.132 320 D CA -1.336 52.754 54.000 0.149 0.000 0.907 320 D CB 1.471 42.340 40.800 0.115 0.000 1.195 320 D HN 0.200 nan 8.370 nan 0.000 0.429 321 P HA -0.193 nan 4.420 nan 0.000 0.217 321 P C 1.413 178.877 177.300 0.274 0.000 1.151 321 P CA 1.680 64.872 63.100 0.154 0.000 0.849 321 P CB 0.130 31.893 31.700 0.104 0.000 0.787 322 K N -1.206 119.319 120.400 0.208 0.000 2.057 322 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 322 K C 1.871 178.593 176.600 0.203 0.000 1.050 322 K CA 1.602 58.006 56.287 0.194 0.000 0.935 322 K CB -0.430 32.152 32.500 0.135 0.000 0.715 322 K HN 0.062 nan 8.250 nan 0.000 0.439 323 T N 0.217 114.888 114.554 0.194 0.000 2.904 323 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 323 T C 1.103 175.935 174.700 0.219 0.000 1.059 323 T CA 0.737 62.937 62.100 0.167 0.000 1.137 323 T CB -0.151 68.794 68.868 0.129 0.000 0.879 323 T HN 0.435 nan 8.240 nan 0.000 0.467 324 W N 2.114 123.482 121.300 0.114 0.000 2.381 324 W HA -0.031 4.629 4.660 -0.000 0.000 0.301 324 W C 2.456 179.096 176.519 0.201 0.000 1.205 324 W CA 1.156 58.590 57.345 0.148 0.000 1.285 324 W CB -0.579 28.973 29.460 0.153 0.000 1.133 324 W HN 0.286 nan 8.180 nan 0.000 0.521 325 A N 0.950 124.068 122.820 0.498 0.000 1.933 325 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 325 A C 2.181 179.888 177.584 0.205 0.000 1.175 325 A CA 2.573 54.836 52.037 0.377 0.000 0.628 325 A CB -1.228 17.965 19.000 0.322 0.000 0.814 325 A HN 0.286 nan 8.150 nan 0.000 0.444 326 A N -0.877 122.036 122.820 0.155 0.000 1.908 326 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 326 A C 2.101 179.718 177.584 0.056 0.000 1.181 326 A CA 1.703 53.794 52.037 0.090 0.000 0.627 326 A CB -0.460 18.585 19.000 0.075 0.000 0.818 326 A HN 0.511 nan 8.150 nan 0.000 0.445 327 Q N -0.524 119.289 119.800 0.022 0.000 2.084 327 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 327 Q C 2.141 178.162 176.000 0.035 0.000 0.978 327 Q CA 2.015 57.801 55.803 -0.029 0.000 0.844 327 Q CB -1.208 27.428 28.738 -0.169 0.000 0.898 327 Q HN 0.645 nan 8.270 nan 0.000 0.426 328 T N 1.122 115.736 114.554 0.100 0.000 2.821 328 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 328 T C 1.811 176.568 174.700 0.096 0.000 1.046 328 T CA 0.767 62.991 62.100 0.208 0.000 1.139 328 T CB -0.052 69.029 68.868 0.356 0.000 0.871 328 T HN 0.258 nan 8.240 nan 0.000 0.454 329 R N 0.671 121.210 120.500 0.064 0.000 2.159 329 R HA 0.021 4.361 4.340 -0.000 0.000 0.237 329 R C 2.462 178.765 176.300 0.005 0.000 1.131 329 R CA 0.772 56.881 56.100 0.015 0.000 0.982 329 R CB -0.065 30.251 30.300 0.026 0.000 0.868 329 R HN 0.202 nan 8.270 nan 0.000 0.453 330 R N 0.167 120.681 120.500 0.024 0.000 2.189 330 R HA 0.014 4.354 4.340 -0.000 0.000 0.218 330 R C 1.916 178.230 176.300 0.024 0.000 1.074 330 R CA 0.801 56.912 56.100 0.019 0.000 0.991 330 R CB -0.001 30.311 30.300 0.021 0.000 0.883 330 R HN 0.172 nan 8.270 nan 0.000 0.457 331 R N 0.394 120.920 120.500 0.045 0.000 2.128 331 R HA 0.149 4.489 4.340 -0.000 0.000 0.211 331 R C 2.030 178.314 176.300 -0.027 0.000 1.067 331 R CA 0.789 56.922 56.100 0.056 0.000 1.010 331 R CB -0.006 30.404 30.300 0.184 0.000 0.922 331 R HN 0.320 nan 8.270 nan 0.000 0.457 332 I N -3.999 116.513 120.570 -0.096 0.000 4.147 332 I HA 0.481 4.651 4.170 -0.000 0.000 0.329 332 I C 0.516 176.539 176.117 -0.156 0.000 1.424 332 I CA 0.127 61.317 61.300 -0.184 0.000 1.127 332 I CB 0.906 38.663 38.000 -0.404 0.000 1.128 332 I HN -0.032 nan 8.210 nan 0.000 0.417 333 A N 0.178 122.940 122.820 -0.097 0.000 2.861 333 A HA -0.217 4.103 4.320 -0.000 0.000 0.261 333 A C 0.660 178.196 177.584 -0.081 0.000 1.351 333 A CA 1.686 53.679 52.037 -0.073 0.000 0.904 333 A CB -2.310 16.650 19.000 -0.067 0.000 1.076 333 A HN 0.794 nan 8.150 nan 0.000 0.729 334 T N -1.813 112.674 114.554 -0.112 0.000 2.654 334 T HA 0.498 4.848 4.350 -0.000 0.000 0.303 334 T C -2.100 172.521 174.700 -0.132 0.000 1.656 334 T CA 0.133 62.171 62.100 -0.104 0.000 0.971 334 T CB 0.970 69.767 68.868 -0.118 0.000 1.811 334 T HN 0.276 nan 8.240 nan 0.000 0.483 335 D N 0.592 120.933 120.400 -0.098 0.000 2.229 335 D HA 0.522 5.162 4.640 -0.000 0.000 0.249 335 D C -0.322 175.886 176.300 -0.154 0.000 1.027 335 D CA -0.105 53.857 54.000 -0.065 0.000 0.923 335 D CB 0.772 41.583 40.800 0.020 0.000 1.174 335 D HN 0.275 nan 8.370 nan 0.000 0.443 336 F N 0.756 120.641 119.950 -0.109 0.000 2.399 336 F HA 0.233 4.760 4.527 -0.000 0.000 0.313 336 F C -1.335 174.352 175.800 -0.187 0.000 1.202 336 F CA -1.425 56.430 58.000 -0.242 0.000 1.192 336 F CB -0.168 38.585 39.000 -0.411 0.000 1.256 336 F HN 0.084 nan 8.300 nan 0.000 0.558 337 P HA -0.012 nan 4.420 nan 0.000 0.271 337 P C -1.061 176.258 177.300 0.032 0.000 1.238 337 P CA -0.278 62.873 63.100 0.085 0.000 0.794 337 P CB 0.298 32.140 31.700 0.237 0.000 0.959 338 K N 0.948 121.380 120.400 0.055 0.000 2.504 338 K HA 0.118 4.438 4.320 -0.000 0.000 0.278 338 K C 1.290 177.939 176.600 0.082 0.000 1.025 338 K CA 1.306 57.627 56.287 0.058 0.000 1.093 338 K CB -0.761 31.797 32.500 0.095 0.000 0.873 338 K HN 0.864 nan 8.250 nan 0.000 0.483 339 G N 1.262 110.064 108.800 0.002 0.000 2.184 339 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.264 339 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.264 339 G C 0.030 174.851 174.900 -0.132 0.000 0.975 339 G CA 0.096 45.248 45.100 0.088 0.000 0.642 339 G HN 0.431 nan 8.290 nan 0.000 0.536 340 V N 0.992 120.678 119.914 -0.380 0.000 2.370 340 V HA 0.652 4.772 4.120 -0.000 0.000 0.279 340 V C -0.300 175.433 176.094 -0.602 0.000 1.029 340 V CA -0.807 61.271 62.300 -0.371 0.000 0.870 340 V CB 0.871 32.437 31.823 -0.430 0.000 0.984 340 V HN 0.242 nan 8.190 nan 0.000 0.451 341 Y N 4.166 124.509 120.300 0.071 0.000 2.393 341 Y HA 0.614 5.164 4.550 -0.000 0.000 0.341 341 Y C -0.486 175.612 175.900 0.330 0.000 0.988 341 Y CA -0.858 57.394 58.100 0.254 0.000 1.078 341 Y CB 1.744 40.282 38.460 0.129 0.000 1.203 341 Y HN 0.632 nan 8.280 nan 0.000 0.453 342 Y N 2.177 122.796 120.300 0.532 0.000 2.468 342 Y HA 0.676 5.226 4.550 -0.000 0.000 0.342 342 Y C -1.155 175.044 175.900 0.499 0.000 1.021 342 Y CA -1.834 56.476 58.100 0.350 0.000 1.079 342 Y CB 1.710 40.329 38.460 0.265 0.000 1.226 342 Y HN 0.797 nan 8.280 nan 0.000 0.460 343 C N 6.552 125.567 119.300 -0.475 0.000 2.516 343 C HA 0.367 4.827 4.460 -0.000 0.000 0.338 343 C C -1.383 173.197 174.990 -0.684 0.000 1.132 343 C CA -0.702 58.111 59.018 -0.340 0.000 1.310 343 C CB -0.001 27.932 27.740 0.322 0.000 1.898 343 C HN 0.885 nan 8.230 nan 0.000 0.452 344 D N 3.951 124.032 120.400 -0.532 0.000 2.274 344 D HA 0.315 4.955 4.640 -0.000 0.000 0.239 344 D C 0.036 176.297 176.300 -0.065 0.000 1.104 344 D CA 0.234 54.099 54.000 -0.226 0.000 0.840 344 D CB 0.776 41.586 40.800 0.016 0.000 1.100 344 D HN 0.716 nan 8.370 nan 0.000 0.477 345 N N 3.517 122.221 118.700 0.007 0.000 2.451 345 N HA 0.099 4.839 4.740 -0.000 0.000 0.271 345 N C 1.088 176.621 175.510 0.038 0.000 1.410 345 N CA -0.165 52.899 53.050 0.023 0.000 0.884 345 N CB 0.745 39.253 38.487 0.035 0.000 1.332 345 N HN 0.335 nan 8.380 nan 0.000 0.498 346 R N 0.556 121.088 120.500 0.054 0.000 2.081 346 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 346 R C 0.826 177.136 176.300 0.016 0.000 1.131 346 R CA 1.233 57.362 56.100 0.047 0.000 0.960 346 R CB 0.130 30.496 30.300 0.110 0.000 0.856 346 R HN 0.126 nan 8.270 nan 0.000 0.436 347 D N 0.312 120.726 120.400 0.023 0.000 2.183 347 D HA -0.047 4.593 4.640 -0.000 0.000 0.203 347 D C 0.170 176.473 176.300 0.004 0.000 0.969 347 D CA 1.290 55.297 54.000 0.012 0.000 0.842 347 D CB 0.227 41.036 40.800 0.015 0.000 0.957 347 D HN 0.105 nan 8.370 nan 0.000 0.484 348 K N 0.882 121.286 120.400 0.008 0.000 2.752 348 K HA 0.288 4.607 4.320 -0.000 0.000 0.199 348 K C -2.722 173.889 176.600 0.019 0.000 1.069 348 K CA -1.491 54.802 56.287 0.009 0.000 1.033 348 K CB 2.388 34.894 32.500 0.010 0.000 1.229 348 K HN -0.111 nan 8.250 nan 0.000 0.572 349 P HA -0.055 nan 4.420 nan 0.000 0.266 349 P C -0.079 177.272 177.300 0.086 0.000 1.193 349 P CA -0.140 62.993 63.100 0.055 0.000 0.770 349 P CB 0.446 32.172 31.700 0.043 0.000 0.836 350 I N 3.377 123.994 120.570 0.079 0.000 2.533 350 I HA 0.012 4.182 4.170 -0.000 0.000 0.284 350 I C 0.005 176.270 176.117 0.247 0.000 1.109 350 I CA 0.203 61.505 61.300 0.003 0.000 1.412 350 I CB -1.120 36.620 38.000 -0.434 0.000 1.396 350 I HN 0.395 nan 8.210 nan 0.000 0.543 351 Y N 5.831 126.157 120.300 0.043 0.000 2.344 351 Y HA 0.223 4.773 4.550 -0.000 0.000 0.328 351 Y C 0.131 176.062 175.900 0.052 0.000 1.067 351 Y CA -1.440 56.711 58.100 0.085 0.000 1.247 351 Y CB 1.239 39.740 38.460 0.068 0.000 1.113 351 Y HN 0.637 nan 8.280 nan 0.000 0.465 352 T N 2.790 117.281 114.554 -0.104 0.000 2.738 352 T HA 0.584 4.934 4.350 -0.000 0.000 0.293 352 T C 0.488 174.986 174.700 -0.337 0.000 0.913 352 T CA 0.725 62.735 62.100 -0.149 0.000 1.103 352 T CB 0.513 69.338 68.868 -0.073 0.000 0.880 352 T HN 1.603 nan 8.240 nan 0.000 0.526 353 L N 0.089 121.157 121.223 -0.258 0.000 1.389 353 L HA 0.368 4.708 4.340 -0.000 0.000 0.363 353 L C 1.942 178.752 176.870 -0.100 0.000 1.139 353 L CA 0.789 55.483 54.840 -0.243 0.000 1.913 353 L CB -1.898 39.885 42.059 -0.461 0.000 2.021 353 L HN 0.861 nan 8.230 nan 0.000 0.519 354 Q N -1.481 118.301 119.800 -0.030 0.000 2.360 354 Q HA 0.550 4.890 4.340 -0.000 0.000 0.202 354 Q C 1.679 177.715 176.000 0.061 0.000 0.915 354 Q CA 2.211 58.076 55.803 0.104 0.000 0.943 354 Q CB -0.463 28.448 28.738 0.289 0.000 1.064 354 Q HN 2.523 nan 8.270 nan 0.000 0.511 355 Y N -3.247 117.065 120.300 0.019 0.000 2.617 355 Y HA 0.534 5.084 4.550 -0.000 0.000 0.280 355 Y C 1.315 177.212 175.900 -0.006 0.000 1.005 355 Y CA 0.398 58.507 58.100 0.014 0.000 1.194 355 Y CB 0.119 38.596 38.460 0.027 0.000 1.405 355 Y HN 1.245 nan 8.280 nan 0.000 0.580 356 G N 0.747 109.531 108.800 -0.026 0.000 2.685 356 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.387 356 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.387 356 G C -0.653 174.233 174.900 -0.023 0.000 1.324 356 G CA -0.387 44.697 45.100 -0.028 0.000 0.878 356 G HN 0.958 nan 8.290 nan 0.000 0.527 357 N N -1.372 117.318 118.700 -0.017 0.000 2.508 357 N HA 0.499 5.239 4.740 -0.000 0.000 0.264 357 N C 0.049 175.575 175.510 0.026 0.000 1.216 357 N CA 0.410 53.460 53.050 -0.001 0.000 0.943 357 N CB 0.977 39.459 38.487 -0.009 0.000 1.113 357 N HN 0.674 nan 8.380 nan 0.000 0.447 358 V N -0.012 119.946 119.914 0.073 0.000 3.007 358 V HA 0.832 4.952 4.120 -0.000 0.000 0.311 358 V C 0.332 176.585 176.094 0.265 0.000 1.120 358 V CA -0.868 61.512 62.300 0.132 0.000 0.980 358 V CB 1.900 33.768 31.823 0.075 0.000 1.033 358 V HN 0.761 nan 8.190 nan 0.000 0.429 359 G N 0.787 109.736 108.800 0.248 0.000 2.660 359 G HA2 0.668 4.628 3.960 -0.000 0.000 0.294 359 G HA3 0.668 4.628 3.960 -0.000 0.000 0.294 359 G C -2.022 173.019 174.900 0.236 0.000 1.369 359 G CA -0.618 44.581 45.100 0.164 0.000 0.912 359 G HN 0.497 nan 8.290 nan 0.000 0.479 360 F N 1.912 121.839 119.950 -0.039 0.000 2.408 360 F HA 0.640 5.167 4.527 -0.000 0.000 0.344 360 F C -0.173 175.606 175.800 -0.035 0.000 1.112 360 F CA -0.504 57.520 58.000 0.040 0.000 1.096 360 F CB 1.668 40.642 39.000 -0.044 0.000 1.129 360 F HN 0.276 nan 8.300 nan 0.000 0.486 361 V N 6.538 126.232 119.914 -0.367 0.000 2.513 361 V HA 0.595 4.715 4.120 -0.000 0.000 0.299 361 V C -0.785 175.124 176.094 -0.309 0.000 1.035 361 V CA -0.859 61.312 62.300 -0.215 0.000 0.889 361 V CB 1.589 33.343 31.823 -0.115 0.000 0.988 361 V HN 0.568 nan 8.190 nan 0.000 0.440 362 V N 3.860 123.676 119.914 -0.164 0.000 2.525 362 V HA 0.458 4.578 4.120 -0.000 0.000 0.299 362 V C -0.409 175.476 176.094 -0.349 0.000 1.034 362 V CA -0.643 61.474 62.300 -0.304 0.000 0.863 362 V CB 2.036 33.688 31.823 -0.285 0.000 0.999 362 V HN 0.894 nan 8.190 nan 0.000 0.423 363 N N 6.759 125.100 118.700 -0.598 0.000 2.558 363 N HA 0.385 5.125 4.740 -0.000 0.000 0.242 363 N C -2.777 172.436 175.510 -0.494 0.000 0.979 363 N CA -1.619 51.066 53.050 -0.609 0.000 0.931 363 N CB 2.562 40.384 38.487 -1.107 0.000 1.122 363 N HN 0.334 nan 8.380 nan 0.000 0.508 364 P HA 0.150 nan 4.420 nan 0.000 0.275 364 P C 0.218 177.440 177.300 -0.130 0.000 1.228 364 P CA -0.179 62.772 63.100 -0.248 0.000 0.786 364 P CB 2.096 33.649 31.700 -0.246 0.000 0.927 365 K N 1.274 121.643 120.400 -0.050 0.000 2.099 365 K HA 0.050 4.370 4.320 -0.000 0.000 0.203 365 K C 0.583 177.183 176.600 0.001 0.000 1.047 365 K CA 0.994 57.266 56.287 -0.026 0.000 0.963 365 K CB 0.140 32.637 32.500 -0.006 0.000 0.759 365 K HN 0.651 nan 8.250 nan 0.000 0.451 366 T N -1.484 113.093 114.554 0.038 0.000 2.893 366 T HA 0.538 4.888 4.350 -0.000 0.000 0.293 366 T C -0.899 173.836 174.700 0.059 0.000 1.027 366 T CA -0.921 61.193 62.100 0.022 0.000 0.988 366 T CB 2.026 70.890 68.868 -0.006 0.000 1.043 366 T HN -0.178 nan 8.240 nan 0.000 0.461 367 V N 4.020 123.946 119.914 0.021 0.000 2.409 367 V HA 0.463 4.583 4.120 -0.000 0.000 0.290 367 V C -0.307 175.759 176.094 -0.045 0.000 1.017 367 V CA -1.078 61.239 62.300 0.028 0.000 0.841 367 V CB 1.343 33.182 31.823 0.026 0.000 1.003 367 V HN 0.907 nan 8.190 nan 0.000 0.426 368 N N 2.463 121.099 118.700 -0.107 0.000 2.379 368 N HA 0.305 5.045 4.740 -0.000 0.000 0.260 368 N C 0.016 175.469 175.510 -0.094 0.000 1.254 368 N CA -0.446 52.533 53.050 -0.117 0.000 0.958 368 N CB 0.610 38.990 38.487 -0.178 0.000 1.208 368 N HN 0.659 nan 8.380 nan 0.000 0.532 369 Q N 0.771 120.522 119.800 -0.081 0.000 2.332 369 Q HA 0.140 4.480 4.340 -0.000 0.000 0.263 369 Q C -0.252 175.704 176.000 -0.073 0.000 0.979 369 Q CA 0.102 55.868 55.803 -0.062 0.000 0.885 369 Q CB 0.343 29.052 28.738 -0.048 0.000 1.218 369 Q HN 0.431 nan 8.270 nan 0.000 0.405 370 N N -0.734 117.933 118.700 -0.055 0.000 2.815 370 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 370 N C -1.080 174.387 175.510 -0.072 0.000 1.114 370 N CA 0.841 53.860 53.050 -0.051 0.000 0.717 370 N CB -1.289 37.170 38.487 -0.048 0.000 1.074 370 N HN 0.650 nan 8.380 nan 0.000 0.555 371 A N 0.964 123.739 122.820 -0.075 0.000 2.407 371 A HA 0.596 4.916 4.320 -0.000 0.000 0.248 371 A C 0.934 178.503 177.584 -0.025 0.000 1.082 371 A CA 0.224 52.221 52.037 -0.066 0.000 0.785 371 A CB 0.612 19.614 19.000 0.003 0.000 1.020 371 A HN 0.461 nan 8.150 nan 0.000 0.489 372 R N 1.165 121.682 120.500 0.028 0.000 2.712 372 R HA 0.577 4.916 4.340 -0.000 0.000 0.272 372 R C -2.195 174.168 176.300 0.104 0.000 1.032 372 R CA -0.914 55.197 56.100 0.018 0.000 0.874 372 R CB 0.886 31.209 30.300 0.039 0.000 1.256 372 R HN 0.495 nan 8.270 nan 0.000 0.468 373 L N 2.945 124.206 121.223 0.063 0.000 2.287 373 L HA 0.458 4.798 4.340 -0.000 0.000 0.287 373 L C -0.700 176.259 176.870 0.147 0.000 1.022 373 L CA -1.028 53.882 54.840 0.117 0.000 0.814 373 L CB 1.562 43.694 42.059 0.121 0.000 1.217 373 L HN 0.482 nan 8.230 nan 0.000 0.420 374 L N 4.958 126.285 121.223 0.173 0.000 2.264 374 L HA 0.430 4.770 4.340 -0.000 0.000 0.289 374 L C -0.098 176.850 176.870 0.130 0.000 1.044 374 L CA -0.268 54.703 54.840 0.218 0.000 0.807 374 L CB 1.194 43.468 42.059 0.358 0.000 1.192 374 L HN 0.476 nan 8.230 nan 0.000 0.425 375 M N 2.668 122.265 119.600 -0.005 0.000 2.300 375 M HA 0.486 4.966 4.480 -0.000 0.000 0.348 375 M C 0.293 176.301 176.300 -0.486 0.000 1.151 375 M CA -0.339 54.771 55.300 -0.317 0.000 1.046 375 M CB 1.488 33.838 32.600 -0.416 0.000 1.647 375 M HN 0.596 nan 8.290 nan 0.000 0.451 376 G N 3.241 111.602 108.800 -0.731 0.000 2.544 376 G HA2 0.678 4.638 3.960 -0.000 0.000 0.313 376 G HA3 0.678 4.638 3.960 -0.000 0.000 0.313 376 G C -1.844 172.656 174.900 -0.667 0.000 1.316 376 G CA -0.215 44.233 45.100 -1.087 0.000 0.944 376 G HN 0.566 nan 8.290 nan 0.000 0.489 377 Y N 0.246 120.583 120.300 0.060 0.000 2.485 377 Y HA 0.577 5.127 4.550 0.000 0.000 0.345 377 Y C 0.300 176.456 175.900 0.428 0.000 0.998 377 Y CA -0.983 57.352 58.100 0.390 0.000 1.059 377 Y CB 2.695 41.512 38.460 0.594 0.000 1.234 377 Y HN 0.483 nan 8.280 nan 0.000 0.461 378 E N 2.400 122.932 120.200 0.553 0.000 2.176 378 E HA 0.452 4.802 4.350 -0.000 0.000 0.267 378 E C -1.804 174.964 176.600 0.281 0.000 0.893 378 E CA -0.706 55.858 56.400 0.272 0.000 0.761 378 E CB 1.355 31.243 29.700 0.313 0.000 1.133 378 E HN 0.573 nan 8.360 nan 0.000 0.409 379 Y N 1.421 121.733 120.300 0.019 0.000 2.638 379 Y HA 0.631 5.181 4.550 -0.000 0.000 0.335 379 Y C -1.839 174.020 175.900 -0.069 0.000 1.155 379 Y CA -1.439 56.573 58.100 -0.147 0.000 1.046 379 Y CB 0.739 38.937 38.460 -0.437 0.000 1.303 379 Y HN 0.196 nan 8.280 nan 0.000 0.460 380 F N 0.660 120.715 119.950 0.174 0.000 2.492 380 F HA 0.812 5.339 4.527 0.000 0.000 0.327 380 F C 0.208 176.083 175.800 0.125 0.000 1.079 380 F CA -0.871 57.184 58.000 0.091 0.000 0.967 380 F CB 2.208 41.212 39.000 0.006 0.000 1.169 380 F HN 0.759 nan 8.300 nan 0.000 0.472 381 T N 0.809 115.530 114.554 0.278 0.000 2.885 381 T HA 0.377 4.727 4.350 -0.000 0.000 0.322 381 T C -1.023 173.746 174.700 0.115 0.000 1.387 381 T CA -0.478 61.743 62.100 0.201 0.000 1.041 381 T CB 1.223 70.190 68.868 0.165 0.000 1.287 381 T HN 0.466 nan 8.240 nan 0.000 0.491 382 S N 1.734 117.503 115.700 0.115 0.000 2.565 382 S HA 0.248 4.718 4.470 -0.000 0.000 0.276 382 S C 1.490 176.126 174.600 0.060 0.000 1.326 382 S CA -0.503 57.737 58.200 0.068 0.000 1.045 382 S CB 0.874 64.118 63.200 0.072 0.000 0.918 382 S HN 0.621 nan 8.310 nan 0.000 0.505 383 R N 1.355 121.876 120.500 0.036 0.000 2.159 383 R HA -0.064 4.276 4.340 -0.000 0.000 0.237 383 R C 1.175 177.503 176.300 0.047 0.000 1.131 383 R CA 1.536 57.656 56.100 0.033 0.000 0.982 383 R CB -0.358 29.963 30.300 0.035 0.000 0.868 383 R HN 0.823 nan 8.270 nan 0.000 0.453 384 T N 0.000 114.583 114.554 0.049 0.000 3.816 384 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 384 T CA 0.000 62.129 62.100 0.048 0.000 1.349 384 T CB 0.000 68.891 68.868 0.038 0.000 0.612 384 T HN 0.000 nan 8.240 nan 0.000 0.658