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 3fij_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKPVIGITGX XXXXXXXXXX XXXXXXXQQR YVDAIQKVGG FPIALPIDDP DATA SEQUENCE STAVQAISLV DGLLLTGGQD ITPQLYLEEP SQEIGAYFPP RDSYEIALVR DATA SEQUENCE AALDAGKPIF AICRGXQLVN VALGGTLYQD ISQVETKALQ HLQRVDEQLG DATA SEQUENCE SHTIDIEPTS ELAKHHPNKK LVNSLHHQFI KKLAPSFKVT ARTADGXIEA DATA SEQUENCE VEGDNLPSWY LGVQWHPELX FQTDPESEQL FQALVDESKK T 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.861 176.870 -0.015 0.000 1.165 3 L CA 0.000 54.822 54.840 -0.029 0.000 0.813 3 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 4 K N 0.780 121.172 120.400 -0.013 0.000 2.110 4 K HA 0.624 4.941 4.320 -0.006 0.000 0.263 4 K C -2.586 174.040 176.600 0.044 0.000 0.975 4 K CA -1.576 54.727 56.287 0.027 0.000 0.895 4 K CB 0.890 33.435 32.500 0.074 0.000 1.060 4 K HN 0.328 nan 8.250 nan 0.000 0.448 5 P HA 0.048 nan 4.420 nan 0.000 0.271 5 P C -0.835 176.527 177.300 0.103 0.000 1.216 5 P CA -0.389 62.741 63.100 0.050 0.000 0.771 5 P CB 0.619 32.331 31.700 0.021 0.000 0.864 6 V N 5.250 125.230 119.914 0.111 0.000 2.498 6 V HA 0.219 4.335 4.120 -0.006 0.000 0.279 6 V C 0.342 176.499 176.094 0.105 0.000 1.048 6 V CA -0.162 62.238 62.300 0.166 0.000 0.967 6 V CB 0.694 32.620 31.823 0.171 0.000 0.988 6 V HN 0.383 nan 8.190 nan 0.000 0.473 7 I N 4.414 125.036 120.570 0.087 0.000 2.382 7 I HA 0.381 4.547 4.170 -0.006 0.000 0.286 7 I C 0.798 176.939 176.117 0.041 0.000 1.002 7 I CA -0.114 61.223 61.300 0.061 0.000 1.135 7 I CB 1.312 39.348 38.000 0.060 0.000 1.288 7 I HN 0.687 nan 8.210 nan 0.000 0.448 8 G N 7.584 116.412 108.800 0.048 0.000 2.351 8 G HA2 0.523 4.479 3.960 -0.006 0.000 0.287 8 G HA3 0.523 4.479 3.960 -0.006 0.000 0.287 8 G C -0.180 174.733 174.900 0.022 0.000 1.159 8 G CA -0.293 44.828 45.100 0.036 0.000 0.929 8 G HN 0.531 nan 8.290 nan 0.000 0.435 9 I N 1.823 122.394 120.570 0.002 0.000 2.336 9 I HA 0.190 4.357 4.170 -0.006 0.000 0.292 9 I C 0.777 176.870 176.117 -0.040 0.000 0.991 9 I CA -0.489 60.794 61.300 -0.028 0.000 1.227 9 I CB 1.942 39.920 38.000 -0.036 0.000 1.366 9 I HN 0.303 nan 8.210 nan 0.000 0.466 10 T N 4.351 118.861 114.554 -0.073 0.000 2.910 10 T HA 0.604 4.950 4.350 -0.006 0.000 0.293 10 T C 0.112 174.757 174.700 -0.091 0.000 1.015 10 T CA -0.201 61.871 62.100 -0.046 0.000 1.094 10 T CB 0.917 69.754 68.868 -0.053 0.000 0.968 10 T HN 0.870 nan 8.240 nan 0.000 0.521 31 Q N 0.911 120.792 119.800 0.134 0.000 2.096 31 Q HA -0.167 4.169 4.340 -0.006 0.000 0.208 31 Q C 1.445 177.495 176.000 0.084 0.000 0.993 31 Q CA 2.368 58.223 55.803 0.086 0.000 0.862 31 Q CB 0.078 28.846 28.738 0.050 0.000 0.915 31 Q HN 0.455 nan 8.270 nan 0.000 0.416 32 R N -1.251 119.287 120.500 0.063 0.000 2.193 32 R HA -0.146 4.190 4.340 -0.006 0.000 0.229 32 R C 2.040 178.310 176.300 -0.049 0.000 1.110 32 R CA 1.291 57.404 56.100 0.021 0.000 0.988 32 R CB -0.273 30.009 30.300 -0.031 0.000 0.871 32 R HN 0.429 nan 8.270 nan 0.000 0.458 33 Y N -0.171 120.135 120.300 0.010 0.000 2.220 33 Y HA -0.184 4.363 4.550 -0.005 0.000 0.291 33 Y C 2.519 178.332 175.900 -0.145 0.000 1.129 33 Y CA 1.154 59.218 58.100 -0.061 0.000 1.161 33 Y CB -0.419 38.054 38.460 0.021 0.000 0.997 33 Y HN -0.081 nan 8.280 nan 0.000 0.522 34 V N -1.207 118.752 119.914 0.074 0.000 2.548 34 V HA -0.181 3.936 4.120 -0.006 0.000 0.249 34 V C 1.606 177.652 176.094 -0.080 0.000 1.055 34 V CA 2.177 64.461 62.300 -0.026 0.000 1.065 34 V CB -0.386 31.420 31.823 -0.028 0.000 0.681 34 V HN 0.211 nan 8.190 nan 0.000 0.462 35 D N 1.505 121.879 120.400 -0.042 0.000 2.097 35 D HA -0.104 4.532 4.640 -0.006 0.000 0.195 35 D C 2.388 178.570 176.300 -0.197 0.000 0.989 35 D CA 2.085 56.089 54.000 0.007 0.000 0.827 35 D CB -0.540 40.373 40.800 0.188 0.000 0.966 35 D HN 0.607 nan 8.370 nan 0.000 0.456 36 A N 1.330 123.786 122.820 -0.606 0.000 1.865 36 A HA -0.188 4.129 4.320 -0.006 0.000 0.217 36 A C 2.216 179.335 177.584 -0.775 0.000 1.191 36 A CA 1.154 52.301 52.037 -1.483 0.000 0.623 36 A CB -0.615 17.061 19.000 -2.207 0.000 0.826 36 A HN 0.127 nan 8.150 nan 0.000 0.444 37 I N -0.128 120.188 120.570 -0.424 0.000 2.179 37 I HA -0.252 3.915 4.170 -0.006 0.000 0.242 37 I C 2.612 178.652 176.117 -0.128 0.000 1.088 37 I CA 1.634 62.830 61.300 -0.174 0.000 1.357 37 I CB -1.681 36.278 38.000 -0.070 0.000 1.051 37 I HN 0.482 nan 8.210 nan 0.000 0.409 38 Q N 0.312 120.039 119.800 -0.123 0.000 2.124 38 Q HA -0.249 4.087 4.340 -0.006 0.000 0.202 38 Q C 2.156 178.133 176.000 -0.038 0.000 0.977 38 Q CA 1.657 57.426 55.803 -0.055 0.000 0.850 38 Q CB -0.143 28.572 28.738 -0.037 0.000 0.901 38 Q HN 0.261 nan 8.270 nan 0.000 0.429 39 K N 0.446 120.802 120.400 -0.073 0.000 2.147 39 K HA -0.093 4.223 4.320 -0.006 0.000 0.205 39 K C 1.474 178.060 176.600 -0.024 0.000 1.049 39 K CA 1.037 57.314 56.287 -0.017 0.000 0.936 39 K CB -0.182 32.338 32.500 0.033 0.000 0.722 39 K HN 0.012 nan 8.250 nan 0.000 0.446 40 V N -0.411 119.460 119.914 -0.071 0.000 3.623 40 V HA 0.194 4.310 4.120 -0.006 0.000 0.271 40 V C 1.119 177.208 176.094 -0.009 0.000 1.248 40 V CA 0.930 63.211 62.300 -0.032 0.000 1.156 40 V CB 0.065 31.866 31.823 -0.037 0.000 0.870 40 V HN 0.680 nan 8.190 nan 0.000 0.453 41 G N -0.598 108.203 108.800 0.000 0.000 2.163 41 G HA2 -0.119 3.838 3.960 -0.006 0.000 0.213 41 G HA3 -0.119 3.838 3.960 -0.006 0.000 0.213 41 G C 0.419 175.341 174.900 0.037 0.000 0.991 41 G CA -0.197 44.915 45.100 0.020 0.000 0.653 41 G HN 0.909 nan 8.290 nan 0.000 0.518 42 G N -0.645 108.176 108.800 0.035 0.000 2.434 42 G HA2 0.644 4.600 3.960 -0.006 0.000 0.330 42 G HA3 0.644 4.600 3.960 -0.006 0.000 0.330 42 G C -0.808 174.162 174.900 0.116 0.000 1.155 42 G CA -0.958 44.183 45.100 0.067 0.000 0.917 42 G HN 0.724 nan 8.290 nan 0.000 0.493 43 F N 3.620 123.572 119.950 0.002 0.000 2.334 43 F HA 0.514 5.037 4.527 -0.006 0.000 0.367 43 F C -1.973 173.836 175.800 0.014 0.000 1.115 43 F CA -2.812 55.192 58.000 0.007 0.000 1.116 43 F CB 1.984 40.988 39.000 0.007 0.000 1.230 43 F HN 0.184 nan 8.300 nan 0.000 0.484 44 P HA 0.443 nan 4.420 nan 0.000 0.284 44 P C -1.126 175.891 177.300 -0.470 0.000 1.258 44 P CA -0.372 62.532 63.100 -0.328 0.000 0.824 44 P CB 2.357 33.933 31.700 -0.206 0.000 1.038 45 I N -2.120 118.332 120.570 -0.196 0.000 2.656 45 I HA 0.753 4.919 4.170 -0.006 0.000 0.292 45 I C -0.928 175.161 176.117 -0.048 0.000 1.144 45 I CA -1.518 59.712 61.300 -0.117 0.000 1.038 45 I CB 2.354 40.357 38.000 0.005 0.000 1.244 45 I HN 0.211 nan 8.210 nan 0.000 0.420 46 A N 6.939 129.739 122.820 -0.034 0.000 2.320 46 A HA 0.701 5.018 4.320 -0.006 0.000 0.287 46 A C -0.412 177.186 177.584 0.023 0.000 1.181 46 A CA -0.494 51.537 52.037 -0.010 0.000 0.831 46 A CB 0.491 19.483 19.000 -0.014 0.000 1.102 46 A HN 0.772 nan 8.150 nan 0.000 0.513 47 L N 5.632 126.885 121.223 0.049 0.000 2.259 47 L HA 0.317 4.653 4.340 -0.006 0.000 0.288 47 L C -1.680 175.252 176.870 0.103 0.000 1.051 47 L CA -1.665 53.238 54.840 0.105 0.000 0.824 47 L CB 0.986 43.148 42.059 0.170 0.000 1.206 47 L HN 0.600 nan 8.230 nan 0.000 0.429 48 P HA 0.129 nan 4.420 nan 0.000 0.273 48 P C -0.090 177.168 177.300 -0.070 0.000 1.250 48 P CA -0.394 62.704 63.100 -0.004 0.000 0.793 48 P CB 1.145 32.827 31.700 -0.030 0.000 1.011 49 I N 1.022 121.541 120.570 -0.084 0.000 2.618 49 I HA 0.077 4.243 4.170 -0.006 0.000 0.284 49 I C 1.008 176.846 176.117 -0.465 0.000 1.146 49 I CA 1.007 62.186 61.300 -0.202 0.000 1.425 49 I CB -0.006 38.012 38.000 0.030 0.000 1.383 49 I HN 0.351 nan 8.210 nan 0.000 0.562 50 D N 4.120 123.868 120.400 -1.087 0.000 2.652 50 D HA 0.176 4.812 4.640 -0.006 0.000 0.285 50 D C -1.338 174.632 176.300 -0.549 0.000 1.173 50 D CA -0.633 52.920 54.000 -0.745 0.000 0.981 50 D CB 1.780 42.188 40.800 -0.653 0.000 1.440 50 D HN 0.431 nan 8.370 nan 0.000 0.485 51 D N 0.138 120.421 120.400 -0.196 0.000 2.425 51 D HA 0.155 4.791 4.640 -0.006 0.000 0.247 51 D C -1.564 174.831 176.300 0.158 0.000 1.147 51 D CA -1.037 52.956 54.000 -0.012 0.000 0.879 51 D CB 1.422 42.221 40.800 -0.001 0.000 1.179 51 D HN -0.032 nan 8.370 nan 0.000 0.456 52 P HA -0.271 nan 4.420 nan 0.000 0.218 52 P C 1.182 178.576 177.300 0.157 0.000 1.154 52 P CA 1.718 64.954 63.100 0.227 0.000 0.872 52 P CB -0.051 31.717 31.700 0.113 0.000 0.790 53 S N -1.625 114.138 115.700 0.105 0.000 2.465 53 S HA -0.157 4.309 4.470 -0.006 0.000 0.241 53 S C 1.652 176.306 174.600 0.090 0.000 1.000 53 S CA 1.778 60.022 58.200 0.073 0.000 0.964 53 S CB -1.864 61.365 63.200 0.048 0.000 0.763 53 S HN 0.348 nan 8.310 nan 0.000 0.512 54 T N -2.266 112.375 114.554 0.145 0.000 3.107 54 T HA 0.599 4.946 4.350 -0.006 0.000 0.249 54 T C 1.664 176.484 174.700 0.200 0.000 1.096 54 T CA 0.287 62.479 62.100 0.154 0.000 1.012 54 T CB 0.010 68.962 68.868 0.140 0.000 0.977 54 T HN 0.448 nan 8.240 nan 0.000 0.527 55 A N 1.975 124.900 122.820 0.174 0.000 1.902 55 A HA 0.031 4.347 4.320 -0.006 0.000 0.217 55 A C 2.553 180.142 177.584 0.009 0.000 1.181 55 A CA 1.775 53.826 52.037 0.024 0.000 0.623 55 A CB -1.186 17.754 19.000 -0.100 0.000 0.818 55 A HN 0.815 nan 8.150 nan 0.000 0.443 56 V N -0.843 119.084 119.914 0.022 0.000 2.515 56 V HA -0.268 3.848 4.120 -0.006 0.000 0.250 56 V C 2.193 178.305 176.094 0.030 0.000 1.058 56 V CA 2.642 64.951 62.300 0.016 0.000 1.064 56 V CB -0.786 31.046 31.823 0.014 0.000 0.675 56 V HN 0.706 nan 8.190 nan 0.000 0.461 57 Q N 0.024 119.853 119.800 0.048 0.000 2.172 57 Q HA -0.065 4.271 4.340 -0.006 0.000 0.200 57 Q C 2.228 178.264 176.000 0.061 0.000 0.964 57 Q CA 1.661 57.495 55.803 0.052 0.000 0.855 57 Q CB -0.315 28.458 28.738 0.057 0.000 0.918 57 Q HN 0.791 nan 8.270 nan 0.000 0.444 58 A N 0.608 123.476 122.820 0.079 0.000 1.855 58 A HA -0.163 4.153 4.320 -0.006 0.000 0.215 58 A C 1.841 179.456 177.584 0.052 0.000 1.191 58 A CA 1.289 53.379 52.037 0.089 0.000 0.613 58 A CB -0.504 18.576 19.000 0.134 0.000 0.829 58 A HN 0.401 nan 8.150 nan 0.000 0.442 59 I N 1.171 121.756 120.570 0.025 0.000 2.493 59 I HA -0.197 3.969 4.170 -0.006 0.000 0.254 59 I C 2.742 178.876 176.117 0.029 0.000 1.160 59 I CA 1.604 62.915 61.300 0.019 0.000 1.445 59 I CB -0.346 37.655 38.000 0.002 0.000 1.086 59 I HN 0.478 nan 8.210 nan 0.000 0.433 60 S N 1.608 117.326 115.700 0.030 0.000 2.400 60 S HA -0.121 4.346 4.470 -0.006 0.000 0.232 60 S C 1.758 176.379 174.600 0.035 0.000 1.025 60 S CA 1.203 59.421 58.200 0.029 0.000 0.993 60 S CB -0.748 62.468 63.200 0.028 0.000 0.808 60 S HN 0.495 nan 8.310 nan 0.000 0.478 61 L N 0.826 122.075 121.223 0.044 0.000 2.611 61 L HA 0.498 4.834 4.340 -0.006 0.000 0.229 61 L C 0.472 177.379 176.870 0.061 0.000 1.137 61 L CA -0.208 54.662 54.840 0.050 0.000 0.901 61 L CB -1.549 40.544 42.059 0.057 0.000 1.098 61 L HN 0.394 nan 8.230 nan 0.000 0.456 62 V N -3.227 116.721 119.914 0.056 0.000 3.046 62 V HA 0.570 4.686 4.120 -0.006 0.000 0.316 62 V C 0.211 176.335 176.094 0.050 0.000 1.104 62 V CA -0.521 61.816 62.300 0.063 0.000 1.006 62 V CB 2.600 34.460 31.823 0.061 0.000 1.058 62 V HN 0.035 nan 8.190 nan 0.000 0.440 63 D N 1.615 122.046 120.400 0.051 0.000 2.417 63 D HA 0.333 4.969 4.640 -0.006 0.000 0.207 63 D C 0.642 176.963 176.300 0.036 0.000 1.075 63 D CA 1.240 55.261 54.000 0.036 0.000 0.851 63 D CB 1.431 42.247 40.800 0.027 0.000 0.976 63 D HN 0.978 nan 8.370 nan 0.000 0.505 64 G N 0.711 109.541 108.800 0.050 0.000 2.720 64 G HA2 0.471 4.428 3.960 -0.006 0.000 0.295 64 G HA3 0.471 4.428 3.960 -0.006 0.000 0.295 64 G C -2.082 172.866 174.900 0.081 0.000 1.437 64 G CA -0.590 44.549 45.100 0.065 0.000 0.886 64 G HN 0.021 nan 8.290 nan 0.000 0.509 65 L N 1.284 122.571 121.223 0.107 0.000 2.325 65 L HA 0.822 5.158 4.340 -0.006 0.000 0.281 65 L C -1.236 175.708 176.870 0.124 0.000 1.004 65 L CA -1.062 53.833 54.840 0.092 0.000 0.823 65 L CB 1.616 43.716 42.059 0.069 0.000 1.236 65 L HN 0.470 nan 8.230 nan 0.000 0.415 66 L N 6.215 127.489 121.223 0.084 0.000 2.294 66 L HA 0.551 4.887 4.340 -0.006 0.000 0.283 66 L C -1.332 175.505 176.870 -0.056 0.000 1.015 66 L CA -0.142 54.736 54.840 0.064 0.000 0.831 66 L CB 1.132 43.266 42.059 0.124 0.000 1.217 66 L HN 0.594 nan 8.230 nan 0.000 0.420 67 L N 4.997 126.159 121.223 -0.102 0.000 2.276 67 L HA 0.504 4.841 4.340 -0.006 0.000 0.286 67 L C 0.729 177.442 176.870 -0.262 0.000 1.061 67 L CA -0.384 54.366 54.840 -0.150 0.000 0.807 67 L CB 1.444 43.444 42.059 -0.098 0.000 1.177 67 L HN 0.754 nan 8.230 nan 0.000 0.429 68 T N 0.060 114.414 114.554 -0.333 0.000 2.884 68 T HA 0.577 4.923 4.350 -0.006 0.000 0.277 68 T C 0.608 175.182 174.700 -0.210 0.000 0.976 68 T CA -0.401 61.397 62.100 -0.504 0.000 0.956 68 T CB 1.590 69.902 68.868 -0.928 0.000 1.113 68 T HN 0.555 nan 8.240 nan 0.000 0.554 69 G N -1.390 107.389 108.800 -0.035 0.000 2.611 69 G HA2 0.573 4.529 3.960 -0.006 0.000 0.273 69 G HA3 0.573 4.529 3.960 -0.006 0.000 0.273 69 G C 0.366 175.324 174.900 0.097 0.000 1.305 69 G CA -0.237 44.934 45.100 0.118 0.000 1.010 69 G HN 1.522 nan 8.290 nan 0.000 0.509 70 G N -1.988 106.894 108.800 0.137 0.000 2.373 70 G HA2 0.237 4.193 3.960 -0.006 0.000 0.250 70 G HA3 0.237 4.193 3.960 -0.006 0.000 0.250 70 G C -0.648 174.326 174.900 0.122 0.000 1.304 70 G CA -0.602 44.563 45.100 0.108 0.000 0.948 70 G HN 0.752 nan 8.290 nan 0.000 0.474 71 Q N 0.292 120.165 119.800 0.122 0.000 2.396 71 Q HA 0.367 4.703 4.340 -0.006 0.000 0.221 71 Q C -0.483 175.623 176.000 0.177 0.000 1.025 71 Q CA -0.504 55.393 55.803 0.157 0.000 0.946 71 Q CB 0.522 29.361 28.738 0.167 0.000 1.224 71 Q HN 0.488 nan 8.270 nan 0.000 0.539 72 D N 0.649 121.184 120.400 0.226 0.000 2.400 72 D HA 0.076 4.712 4.640 -0.006 0.000 0.238 72 D C -0.178 176.245 176.300 0.205 0.000 1.157 72 D CA 0.306 54.430 54.000 0.207 0.000 0.889 72 D CB 0.485 41.447 40.800 0.271 0.000 1.199 72 D HN 0.276 nan 8.370 nan 0.000 0.436 73 I N 0.757 121.411 120.570 0.139 0.000 2.575 73 I HA 0.000 4.167 4.170 -0.006 0.000 0.285 73 I C 1.245 177.387 176.117 0.041 0.000 1.085 73 I CA -0.333 61.040 61.300 0.122 0.000 1.403 73 I CB 0.716 38.780 38.000 0.106 0.000 1.409 73 I HN 0.291 nan 8.210 nan 0.000 0.557 74 T N 5.063 119.583 114.554 -0.057 0.000 2.871 74 T HA 0.067 4.413 4.350 -0.006 0.000 0.296 74 T C -1.303 173.134 174.700 -0.439 0.000 0.998 74 T CA -1.129 60.703 62.100 -0.446 0.000 1.162 74 T CB 0.709 69.446 68.868 -0.218 0.000 0.947 74 T HN 0.481 nan 8.240 nan 0.000 0.536 75 P HA -0.184 nan 4.420 nan 0.000 0.216 75 P C 1.504 178.300 177.300 -0.840 0.000 1.150 75 P CA 1.165 63.713 63.100 -0.920 0.000 0.837 75 P CB 0.111 31.429 31.700 -0.636 0.000 0.786 76 Q N -0.403 119.104 119.800 -0.488 0.000 2.197 76 Q HA -0.151 4.185 4.340 -0.006 0.000 0.207 76 Q C 2.248 178.098 176.000 -0.250 0.000 0.984 76 Q CA 1.068 56.688 55.803 -0.305 0.000 0.869 76 Q CB -1.219 27.404 28.738 -0.192 0.000 0.906 76 Q HN 0.293 nan 8.270 nan 0.000 0.426 77 L N 0.161 121.250 121.223 -0.222 0.000 2.265 77 L HA -0.171 4.165 4.340 -0.006 0.000 0.215 77 L C 1.415 178.292 176.870 0.011 0.000 1.117 77 L CA 1.438 56.236 54.840 -0.070 0.000 0.782 77 L CB -0.575 41.490 42.059 0.010 0.000 0.914 77 L HN 0.375 nan 8.230 nan 0.000 0.441 78 Y N -3.832 116.412 120.300 -0.093 0.000 2.713 78 Y HA 0.608 5.155 4.550 -0.006 0.000 0.269 78 Y C 0.392 176.245 175.900 -0.078 0.000 1.106 78 Y CA -1.185 56.863 58.100 -0.085 0.000 1.174 78 Y CB -0.436 37.967 38.460 -0.095 0.000 1.186 78 Y HN -0.115 nan 8.280 nan 0.000 0.555 79 L N 0.416 121.551 121.223 -0.146 0.000 3.608 79 L HA -0.276 4.060 4.340 -0.006 0.000 0.422 79 L C -0.748 176.026 176.870 -0.160 0.000 1.260 79 L CA 0.969 55.734 54.840 -0.125 0.000 0.889 79 L CB -1.804 40.226 42.059 -0.047 0.000 1.821 79 L HN 0.587 nan 8.230 nan 0.000 0.884 80 E N -0.173 119.847 120.200 -0.299 0.000 2.314 80 E HA 0.502 4.848 4.350 -0.006 0.000 0.272 80 E C -0.354 176.094 176.600 -0.253 0.000 0.884 80 E CA -0.985 55.266 56.400 -0.248 0.000 0.753 80 E CB 2.237 31.774 29.700 -0.272 0.000 1.213 80 E HN 0.065 nan 8.360 nan 0.000 0.432 81 E N 2.349 122.462 120.200 -0.145 0.000 2.318 81 E HA 0.253 4.599 4.350 -0.006 0.000 0.265 81 E C -2.199 174.344 176.600 -0.095 0.000 1.069 81 E CA -1.914 54.419 56.400 -0.111 0.000 0.893 81 E CB 0.680 30.348 29.700 -0.054 0.000 1.076 81 E HN 0.263 nan 8.360 nan 0.000 0.414 82 P HA 0.055 nan 4.420 nan 0.000 0.271 82 P C -0.451 176.880 177.300 0.052 0.000 1.233 82 P CA 0.061 63.168 63.100 0.011 0.000 0.764 82 P CB 0.577 32.350 31.700 0.122 0.000 0.825 83 S N 2.742 118.482 115.700 0.066 0.000 2.593 83 S HA 0.046 4.512 4.470 -0.006 0.000 0.269 83 S C 1.695 176.354 174.600 0.099 0.000 1.334 83 S CA -0.495 57.753 58.200 0.080 0.000 1.015 83 S CB 0.485 63.744 63.200 0.099 0.000 0.912 83 S HN 0.453 nan 8.310 nan 0.000 0.541 84 Q N 0.828 120.678 119.800 0.084 0.000 2.170 84 Q HA -0.144 4.192 4.340 -0.006 0.000 0.203 84 Q C 1.190 177.248 176.000 0.096 0.000 0.976 84 Q CA 1.041 56.893 55.803 0.080 0.000 0.858 84 Q CB -0.052 28.723 28.738 0.062 0.000 0.907 84 Q HN 0.664 nan 8.270 nan 0.000 0.433 85 E N 0.347 120.618 120.200 0.118 0.000 2.419 85 E HA 0.091 4.437 4.350 -0.006 0.000 0.190 85 E C 0.430 177.158 176.600 0.212 0.000 1.040 85 E CA -0.150 56.334 56.400 0.141 0.000 0.900 85 E CB -0.130 29.657 29.700 0.144 0.000 1.054 85 E HN 0.346 nan 8.360 nan 0.000 0.462 86 I N 0.942 121.643 120.570 0.218 0.000 2.823 86 I HA 0.272 4.438 4.170 -0.006 0.000 0.290 86 I C 0.699 176.986 176.117 0.284 0.000 1.091 86 I CA -0.110 61.370 61.300 0.300 0.000 1.365 86 I CB 1.020 39.175 38.000 0.257 0.000 1.427 86 I HN 0.070 nan 8.210 nan 0.000 0.583 87 G N 3.960 112.971 108.800 0.350 0.000 2.641 87 G HA2 0.611 4.567 3.960 -0.006 0.000 0.239 87 G HA3 0.611 4.567 3.960 -0.006 0.000 0.239 87 G C -0.778 174.255 174.900 0.222 0.000 1.402 87 G CA -0.283 44.940 45.100 0.205 0.000 1.046 87 G HN 0.853 nan 8.290 nan 0.000 0.565 88 A N -1.048 121.847 122.820 0.124 0.000 2.371 88 A HA 0.678 4.994 4.320 -0.006 0.000 0.257 88 A C -0.762 176.920 177.584 0.163 0.000 1.089 88 A CA -0.214 51.837 52.037 0.022 0.000 0.794 88 A CB -0.062 18.933 19.000 -0.008 0.000 1.029 88 A HN 1.064 nan 8.150 nan 0.000 0.488 89 Y N -1.949 118.429 120.300 0.131 0.000 2.615 89 Y HA 0.724 5.270 4.550 -0.007 0.000 0.341 89 Y C -1.134 174.902 175.900 0.226 0.000 1.089 89 Y CA -1.991 56.200 58.100 0.153 0.000 1.049 89 Y CB 1.460 39.987 38.460 0.111 0.000 1.296 89 Y HN 0.530 nan 8.280 nan 0.000 0.470 90 F N 3.293 123.372 119.950 0.214 0.000 2.949 90 F HA 0.476 4.999 4.527 -0.006 0.000 0.376 90 F C -2.308 173.576 175.800 0.140 0.000 1.205 90 F CA -2.275 55.797 58.000 0.120 0.000 1.155 90 F CB 1.900 40.937 39.000 0.062 0.000 1.495 90 F HN 0.265 nan 8.300 nan 0.000 0.551 91 P HA -0.217 nan 4.420 nan 0.000 0.219 91 P C -1.617 175.567 177.300 -0.194 0.000 1.158 91 P CA 2.091 65.111 63.100 -0.134 0.000 0.895 91 P CB -0.660 30.962 31.700 -0.131 0.000 0.792 92 P HA -0.143 nan 4.420 nan 0.000 0.216 92 P C 1.681 179.008 177.300 0.046 0.000 1.150 92 P CA 1.340 64.305 63.100 -0.225 0.000 0.837 92 P CB -0.301 31.176 31.700 -0.372 0.000 0.786 93 R N 0.085 120.696 120.500 0.184 0.000 2.066 93 R HA -0.121 4.215 4.340 -0.006 0.000 0.232 93 R C 1.607 178.019 176.300 0.187 0.000 1.131 93 R CA 1.712 57.977 56.100 0.276 0.000 0.955 93 R CB -0.915 29.589 30.300 0.340 0.000 0.851 93 R HN 0.146 nan 8.270 nan 0.000 0.432 94 D N 0.056 120.534 120.400 0.130 0.000 2.104 94 D HA -0.124 4.512 4.640 -0.006 0.000 0.194 94 D C 1.913 178.248 176.300 0.058 0.000 0.994 94 D CA 1.475 55.523 54.000 0.079 0.000 0.830 94 D CB -0.185 40.653 40.800 0.063 0.000 0.959 94 D HN 0.151 nan 8.370 nan 0.000 0.452 95 S N -0.003 115.732 115.700 0.058 0.000 2.356 95 S HA -0.191 4.275 4.470 -0.006 0.000 0.223 95 S C 1.873 176.531 174.600 0.097 0.000 1.032 95 S CA 0.735 58.968 58.200 0.054 0.000 1.005 95 S CB -0.460 62.764 63.200 0.040 0.000 0.867 95 S HN 0.305 nan 8.310 nan 0.000 0.449 96 Y N 2.426 122.729 120.300 0.006 0.000 2.145 96 Y HA -0.137 4.410 4.550 -0.007 0.000 0.286 96 Y C 2.216 178.123 175.900 0.011 0.000 1.145 96 Y CA 1.564 59.672 58.100 0.013 0.000 1.148 96 Y CB -0.551 37.927 38.460 0.029 0.000 0.981 96 Y HN 0.311 nan 8.280 nan 0.000 0.507 97 E N -0.421 119.755 120.200 -0.040 0.000 2.077 97 E HA -0.204 4.142 4.350 -0.006 0.000 0.193 97 E C 2.190 178.713 176.600 -0.128 0.000 0.989 97 E CA 1.235 57.555 56.400 -0.132 0.000 0.800 97 E CB -0.157 29.525 29.700 -0.030 0.000 0.746 97 E HN 0.396 nan 8.360 nan 0.000 0.452 98 I N 1.414 121.943 120.570 -0.068 0.000 2.118 98 I HA -0.282 3.884 4.170 -0.006 0.000 0.241 98 I C 2.586 178.652 176.117 -0.085 0.000 1.070 98 I CA 1.376 62.639 61.300 -0.062 0.000 1.327 98 I CB -1.449 36.533 38.000 -0.031 0.000 1.034 98 I HN 0.031 nan 8.210 nan 0.000 0.405 99 A N 0.686 123.448 122.820 -0.096 0.000 1.978 99 A HA -0.174 4.142 4.320 -0.006 0.000 0.220 99 A C 2.435 179.919 177.584 -0.166 0.000 1.170 99 A CA 1.343 53.317 52.037 -0.105 0.000 0.636 99 A CB -0.755 18.202 19.000 -0.072 0.000 0.810 99 A HN 0.418 nan 8.150 nan 0.000 0.448 100 L N -0.282 120.777 121.223 -0.273 0.000 2.027 100 L HA -0.157 4.179 4.340 -0.006 0.000 0.206 100 L C 2.782 179.574 176.870 -0.130 0.000 1.074 100 L CA 1.600 56.285 54.840 -0.258 0.000 0.745 100 L CB -0.701 41.153 42.059 -0.341 0.000 0.898 100 L HN 0.464 nan 8.230 nan 0.000 0.433 101 V N -1.666 118.185 119.914 -0.105 0.000 2.407 101 V HA -0.257 3.860 4.120 -0.006 0.000 0.248 101 V C 2.492 178.556 176.094 -0.051 0.000 1.055 101 V CA 1.470 63.733 62.300 -0.063 0.000 1.049 101 V CB -0.677 31.104 31.823 -0.070 0.000 0.662 101 V HN 0.376 nan 8.190 nan 0.000 0.455 102 R N 0.957 121.423 120.500 -0.056 0.000 2.073 102 R HA 0.026 4.362 4.340 -0.006 0.000 0.234 102 R C 2.610 178.891 176.300 -0.032 0.000 1.134 102 R CA 1.644 57.720 56.100 -0.040 0.000 0.952 102 R CB -0.805 29.472 30.300 -0.037 0.000 0.850 102 R HN 0.636 nan 8.270 nan 0.000 0.433 103 A N 1.052 123.847 122.820 -0.041 0.000 1.930 103 A HA -0.064 4.253 4.320 -0.006 0.000 0.217 103 A C 2.317 179.892 177.584 -0.016 0.000 1.175 103 A CA 1.570 53.589 52.037 -0.029 0.000 0.627 103 A CB -0.518 18.459 19.000 -0.039 0.000 0.815 103 A HN 0.401 nan 8.150 nan 0.000 0.443 104 A N -0.345 122.465 122.820 -0.018 0.000 1.930 104 A HA 0.046 4.362 4.320 -0.006 0.000 0.217 104 A C 2.152 179.745 177.584 0.017 0.000 1.175 104 A CA 1.307 53.347 52.037 0.007 0.000 0.627 104 A CB -0.510 18.500 19.000 0.016 0.000 0.815 104 A HN 0.452 nan 8.150 nan 0.000 0.443 105 L N -0.517 120.708 121.223 0.003 0.000 2.027 105 L HA -0.180 4.156 4.340 -0.006 0.000 0.206 105 L C 2.395 179.265 176.870 0.000 0.000 1.074 105 L CA 1.636 56.476 54.840 0.000 0.000 0.745 105 L CB -0.495 41.552 42.059 -0.020 0.000 0.898 105 L HN 0.375 nan 8.230 nan 0.000 0.433 106 D N 0.139 120.537 120.400 -0.005 0.000 2.221 106 D HA -0.170 4.467 4.640 -0.006 0.000 0.204 106 D C 1.820 178.122 176.300 0.004 0.000 0.982 106 D CA 1.269 55.267 54.000 -0.003 0.000 0.857 106 D CB 0.271 41.068 40.800 -0.005 0.000 0.934 106 D HN 0.289 nan 8.370 nan 0.000 0.475 107 A N -1.085 121.741 122.820 0.009 0.000 2.308 107 A HA 0.476 4.793 4.320 -0.006 0.000 0.217 107 A C 1.810 179.408 177.584 0.023 0.000 1.216 107 A CA 0.872 52.918 52.037 0.015 0.000 0.864 107 A CB -0.214 18.796 19.000 0.017 0.000 0.902 107 A HN 0.343 nan 8.150 nan 0.000 0.499 108 G N -0.023 108.794 108.800 0.027 0.000 2.166 108 G HA2 -0.303 3.653 3.960 -0.006 0.000 0.260 108 G HA3 -0.303 3.653 3.960 -0.006 0.000 0.260 108 G C 0.198 175.135 174.900 0.061 0.000 0.986 108 G CA 0.793 45.918 45.100 0.041 0.000 0.683 108 G HN 0.604 nan 8.290 nan 0.000 0.527 109 K N 1.455 121.891 120.400 0.061 0.000 2.185 109 K HA 0.385 4.701 4.320 -0.006 0.000 0.271 109 K C -1.944 174.731 176.600 0.125 0.000 1.013 109 K CA -1.518 54.813 56.287 0.072 0.000 0.943 109 K CB 1.101 33.634 32.500 0.055 0.000 0.998 109 K HN 0.121 nan 8.250 nan 0.000 0.468 110 P HA 0.051 nan 4.420 nan 0.000 0.268 110 P C -0.681 176.803 177.300 0.305 0.000 1.205 110 P CA 0.404 63.669 63.100 0.275 0.000 0.771 110 P CB 0.582 32.352 31.700 0.116 0.000 0.858 111 I N 3.042 123.889 120.570 0.462 0.000 2.466 111 I HA 0.347 4.513 4.170 -0.006 0.000 0.289 111 I C -0.556 175.887 176.117 0.543 0.000 1.026 111 I CA -0.821 60.737 61.300 0.431 0.000 1.078 111 I CB 1.720 39.964 38.000 0.407 0.000 1.249 111 I HN 0.199 nan 8.210 nan 0.000 0.429 112 F N 6.517 126.591 119.950 0.207 0.000 2.460 112 F HA 0.798 5.321 4.527 -0.007 0.000 0.341 112 F C -0.504 175.295 175.800 -0.001 0.000 1.130 112 F CA -1.284 56.751 58.000 0.059 0.000 0.962 112 F CB 1.359 40.397 39.000 0.064 0.000 1.171 112 F HN 0.449 nan 8.300 nan 0.000 0.436 113 A N 7.373 130.067 122.820 -0.210 0.000 2.342 113 A HA 0.826 5.142 4.320 -0.006 0.000 0.323 113 A C -1.161 176.072 177.584 -0.585 0.000 1.125 113 A CA -0.610 51.245 52.037 -0.303 0.000 0.785 113 A CB 0.794 19.782 19.000 -0.019 0.000 1.221 113 A HN 0.703 nan 8.150 nan 0.000 0.463 114 I N 1.755 122.012 120.570 -0.521 0.000 2.465 114 I HA 0.355 4.521 4.170 -0.006 0.000 0.291 114 I C 0.863 176.736 176.117 -0.407 0.000 1.014 114 I CA -0.356 60.623 61.300 -0.535 0.000 1.093 114 I CB 1.492 39.236 38.000 -0.427 0.000 1.267 114 I HN 1.106 nan 8.210 nan 0.000 0.431 115 C N 4.253 123.281 119.300 -0.454 0.000 0.517 115 C HA -0.360 4.096 4.460 -0.006 0.000 0.032 115 C C 2.913 177.766 174.990 -0.227 0.000 0.265 115 C CA 1.927 60.742 59.018 -0.338 0.000 0.530 115 C CB -1.293 26.231 27.740 -0.359 0.000 3.212 115 C HN 1.088 nan 8.230 nan 0.000 1.114 116 R N 1.678 122.103 120.500 -0.125 0.000 2.119 116 R HA -0.043 4.293 4.340 -0.006 0.000 0.246 116 R C 1.258 177.489 176.300 -0.116 0.000 1.146 116 R CA 2.376 58.426 56.100 -0.083 0.000 0.962 116 R CB -1.258 29.035 30.300 -0.010 0.000 0.863 116 R HN 1.093 nan 8.270 nan 0.000 0.442 120 L N 1.095 122.241 121.223 -0.128 0.000 2.109 120 L HA -0.046 4.290 4.340 -0.006 0.000 0.207 120 L C 1.988 178.777 176.870 -0.135 0.000 1.086 120 L CA 1.022 55.802 54.840 -0.101 0.000 0.760 120 L CB 0.022 42.043 42.059 -0.065 0.000 0.910 120 L HN 0.048 nan 8.230 nan 0.000 0.437 121 V N 0.435 120.250 119.914 -0.165 0.000 2.261 121 V HA -0.336 3.780 4.120 -0.006 0.000 0.246 121 V C 2.420 178.307 176.094 -0.345 0.000 1.047 121 V CA 2.256 64.410 62.300 -0.244 0.000 1.015 121 V CB -0.954 30.694 31.823 -0.291 0.000 0.642 121 V HN 0.624 nan 8.190 nan 0.000 0.446 122 N N 0.278 118.743 118.700 -0.391 0.000 2.061 122 N HA -0.186 4.550 4.740 -0.006 0.000 0.193 122 N C 1.806 177.152 175.510 -0.275 0.000 1.030 122 N CA 2.085 54.883 53.050 -0.421 0.000 0.856 122 N CB -0.058 38.221 38.487 -0.346 0.000 1.023 122 N HN 0.338 nan 8.380 nan 0.000 0.424 123 V N 1.693 121.477 119.914 -0.216 0.000 2.295 123 V HA -0.198 3.918 4.120 -0.006 0.000 0.246 123 V C 2.644 178.687 176.094 -0.085 0.000 1.049 123 V CA 1.833 64.052 62.300 -0.135 0.000 1.024 123 V CB -1.104 30.671 31.823 -0.080 0.000 0.648 123 V HN 0.423 nan 8.190 nan 0.000 0.447 124 A N -0.274 122.490 122.820 -0.094 0.000 1.958 124 A HA -0.176 4.141 4.320 -0.006 0.000 0.221 124 A C 1.917 179.469 177.584 -0.053 0.000 1.178 124 A CA 1.721 53.718 52.037 -0.067 0.000 0.642 124 A CB -0.429 18.524 19.000 -0.079 0.000 0.816 124 A HN 0.430 nan 8.150 nan 0.000 0.453 125 L N -1.602 119.579 121.223 -0.070 0.000 2.653 125 L HA 0.249 4.585 4.340 -0.006 0.000 0.231 125 L C 1.472 178.334 176.870 -0.013 0.000 1.153 125 L CA 1.268 56.100 54.840 -0.014 0.000 0.933 125 L CB -0.904 41.201 42.059 0.078 0.000 1.175 125 L HN 0.697 nan 8.230 nan 0.000 0.473 126 G N -0.663 108.114 108.800 -0.038 0.000 2.148 126 G HA2 -0.177 3.779 3.960 -0.006 0.000 0.203 126 G HA3 -0.177 3.779 3.960 -0.006 0.000 0.203 126 G C 0.597 175.467 174.900 -0.050 0.000 0.993 126 G CA -0.129 44.955 45.100 -0.028 0.000 0.661 126 G HN 0.532 nan 8.290 nan 0.000 0.518 127 G N -0.770 107.970 108.800 -0.101 0.000 2.537 127 G HA2 0.876 4.832 3.960 -0.006 0.000 0.297 127 G HA3 0.876 4.832 3.960 -0.006 0.000 0.297 127 G C 0.254 175.049 174.900 -0.176 0.000 1.310 127 G CA 0.749 45.766 45.100 -0.138 0.000 1.027 127 G HN 1.395 nan 8.290 nan 0.000 0.505 128 T N -2.827 111.580 114.554 -0.245 0.000 2.864 128 T HA 0.750 5.096 4.350 -0.006 0.000 0.289 128 T C -0.620 173.763 174.700 -0.528 0.000 1.082 128 T CA -0.831 61.032 62.100 -0.394 0.000 1.009 128 T CB 1.563 70.315 68.868 -0.194 0.000 1.234 128 T HN 0.431 nan 8.240 nan 0.000 0.526 129 L N -0.152 120.616 121.223 -0.758 0.000 2.376 129 L HA 0.551 4.887 4.340 -0.006 0.000 0.258 129 L C -1.285 175.436 176.870 -0.250 0.000 1.013 129 L CA -1.429 53.124 54.840 -0.477 0.000 0.822 129 L CB 1.950 43.676 42.059 -0.555 0.000 1.388 129 L HN 0.694 nan 8.230 nan 0.000 0.413 130 Y N 0.653 120.942 120.300 -0.019 0.000 2.316 130 Y HA 0.125 4.671 4.550 -0.006 0.000 0.331 130 Y C 1.291 177.236 175.900 0.075 0.000 1.083 130 Y CA 0.075 58.217 58.100 0.071 0.000 1.206 130 Y CB 1.255 39.796 38.460 0.135 0.000 1.195 130 Y HN 0.567 nan 8.280 nan 0.000 0.497 131 Q N 1.083 121.027 119.800 0.239 0.000 2.291 131 Q HA -0.097 4.239 4.340 -0.006 0.000 0.205 131 Q C -0.292 175.787 176.000 0.133 0.000 0.970 131 Q CA 1.189 57.099 55.803 0.177 0.000 0.876 131 Q CB 0.297 29.147 28.738 0.186 0.000 0.935 131 Q HN 0.671 nan 8.270 nan 0.000 0.455 132 D N -2.389 118.140 120.400 0.214 0.000 2.654 132 D HA 0.173 4.809 4.640 -0.006 0.000 0.231 132 D C 0.251 176.724 176.300 0.288 0.000 1.239 132 D CA -0.517 53.637 54.000 0.257 0.000 0.790 132 D CB 0.984 41.966 40.800 0.304 0.000 1.480 132 D HN -0.161 nan 8.370 nan 0.000 0.442 133 I N 0.993 121.773 120.570 0.349 0.000 2.335 133 I HA -0.204 3.962 4.170 -0.006 0.000 0.251 133 I C 2.092 178.283 176.117 0.123 0.000 1.129 133 I CA 1.421 62.925 61.300 0.341 0.000 1.402 133 I CB -0.422 37.804 38.000 0.377 0.000 1.069 133 I HN 0.436 nan 8.210 nan 0.000 0.424 134 S N 0.325 116.108 115.700 0.139 0.000 2.500 134 S HA -0.191 4.275 4.470 -0.006 0.000 0.239 134 S C 1.719 176.356 174.600 0.063 0.000 0.989 134 S CA 0.881 59.132 58.200 0.086 0.000 0.951 134 S CB -0.293 62.966 63.200 0.098 0.000 0.759 134 S HN 0.565 nan 8.310 nan 0.000 0.523 135 Q N 0.968 120.818 119.800 0.084 0.000 2.392 135 Q HA 0.236 4.572 4.340 -0.006 0.000 0.203 135 Q C 0.370 176.391 176.000 0.035 0.000 0.917 135 Q CA 0.112 55.981 55.803 0.111 0.000 0.939 135 Q CB 0.647 29.520 28.738 0.224 0.000 1.063 135 Q HN 0.713 nan 8.270 nan 0.000 0.516 136 V N -0.654 119.125 119.914 -0.224 0.000 2.572 136 V HA 0.058 4.174 4.120 -0.006 0.000 0.291 136 V C 0.721 176.696 176.094 -0.198 0.000 1.039 136 V CA -0.411 61.587 62.300 -0.503 0.000 1.055 136 V CB 1.181 32.527 31.823 -0.796 0.000 0.969 136 V HN 0.064 nan 8.190 nan 0.000 0.482 137 E N 2.241 122.379 120.200 -0.103 0.000 2.147 137 E HA -0.101 4.245 4.350 -0.006 0.000 0.199 137 E C 1.166 177.729 176.600 -0.061 0.000 1.005 137 E CA 1.892 58.270 56.400 -0.036 0.000 0.810 137 E CB -0.210 29.494 29.700 0.006 0.000 0.736 137 E HN 0.928 nan 8.360 nan 0.000 0.460 138 T N -0.371 114.120 114.554 -0.106 0.000 2.888 138 T HA 0.330 4.676 4.350 -0.006 0.000 0.284 138 T C -0.595 174.041 174.700 -0.107 0.000 1.017 138 T CA -1.050 60.997 62.100 -0.087 0.000 1.022 138 T CB 0.926 69.747 68.868 -0.078 0.000 1.013 138 T HN -0.214 nan 8.240 nan 0.000 0.465 139 K N 2.777 123.138 120.400 -0.066 0.000 2.466 139 K HA 0.410 4.726 4.320 -0.006 0.000 0.278 139 K C -0.117 176.447 176.600 -0.061 0.000 1.048 139 K CA 0.198 56.455 56.287 -0.051 0.000 1.088 139 K CB -0.283 32.202 32.500 -0.024 0.000 0.884 139 K HN 0.678 nan 8.250 nan 0.000 0.478 140 A N 4.695 127.477 122.820 -0.064 0.000 2.269 140 A HA 0.525 4.842 4.320 -0.006 0.000 0.319 140 A C -0.292 177.330 177.584 0.064 0.000 1.110 140 A CA -0.801 51.215 52.037 -0.036 0.000 0.847 140 A CB 0.406 19.329 19.000 -0.128 0.000 1.161 140 A HN 0.714 nan 8.150 nan 0.000 0.497 141 L N 0.109 121.400 121.223 0.113 0.000 2.470 141 L HA 0.212 4.548 4.340 -0.006 0.000 0.243 141 L C 1.087 178.008 176.870 0.084 0.000 1.227 141 L CA -0.264 54.609 54.840 0.056 0.000 0.824 141 L CB 0.279 42.329 42.059 -0.014 0.000 1.175 141 L HN 0.833 nan 8.230 nan 0.000 0.503 142 Q N -0.005 119.792 119.800 -0.006 0.000 2.313 142 Q HA 0.014 4.351 4.340 -0.006 0.000 0.266 142 Q C -0.085 175.844 176.000 -0.119 0.000 0.989 142 Q CA 0.021 55.827 55.803 0.005 0.000 0.890 142 Q CB 0.496 29.226 28.738 -0.013 0.000 1.200 142 Q HN 0.512 nan 8.270 nan 0.000 0.396 143 H N 3.620 122.731 119.070 0.068 0.000 2.893 143 H HA 0.121 4.674 4.556 -0.005 0.000 0.270 143 H C -0.629 174.582 175.328 -0.196 0.000 1.095 143 H CA -0.016 55.989 56.048 -0.072 0.000 1.186 143 H CB 1.059 30.665 29.762 -0.259 0.000 1.562 143 H HN 0.368 nan 8.280 nan 0.000 0.536 144 L N 3.749 124.966 121.223 -0.010 0.000 2.435 144 L HA 0.197 4.534 4.340 -0.006 0.000 0.253 144 L C 0.478 177.336 176.870 -0.020 0.000 1.087 144 L CA -0.604 54.229 54.840 -0.011 0.000 0.950 144 L CB 0.670 42.741 42.059 0.020 0.000 1.304 144 L HN 0.138 nan 8.230 nan 0.000 0.453 145 Q N 1.732 121.506 119.800 -0.044 0.000 2.395 145 Q HA 0.175 4.511 4.340 -0.006 0.000 0.271 145 Q C -0.123 175.854 176.000 -0.039 0.000 1.026 145 Q CA -0.149 55.620 55.803 -0.056 0.000 0.900 145 Q CB 1.019 29.703 28.738 -0.089 0.000 1.266 145 Q HN 0.384 nan 8.270 nan 0.000 0.430 146 R N 1.652 122.130 120.500 -0.036 0.000 2.237 146 R HA 0.191 4.527 4.340 -0.006 0.000 0.195 146 R C 0.181 176.461 176.300 -0.034 0.000 0.956 146 R CA 0.075 56.157 56.100 -0.030 0.000 1.029 146 R CB -0.209 30.077 30.300 -0.022 0.000 0.972 146 R HN 0.570 nan 8.270 nan 0.000 0.493 147 V N 4.135 124.024 119.914 -0.041 0.000 3.032 147 V HA -0.083 4.033 4.120 -0.006 0.000 0.307 147 V C 0.754 176.823 176.094 -0.042 0.000 1.097 147 V CA -0.622 61.653 62.300 -0.042 0.000 1.191 147 V CB 0.342 32.134 31.823 -0.052 0.000 0.964 147 V HN 0.337 nan 8.190 nan 0.000 0.494 148 D N 3.347 123.724 120.400 -0.039 0.000 2.455 148 D HA -0.054 4.582 4.640 -0.006 0.000 0.241 148 D C 1.161 177.436 176.300 -0.041 0.000 1.138 148 D CA 0.147 54.124 54.000 -0.039 0.000 0.877 148 D CB 0.848 41.627 40.800 -0.036 0.000 1.187 148 D HN 0.852 nan 8.370 nan 0.000 0.451 149 E N 1.899 122.073 120.200 -0.043 0.000 2.279 149 E HA -0.405 3.941 4.350 -0.006 0.000 0.205 149 E C 1.574 178.161 176.600 -0.021 0.000 1.028 149 E CA 1.409 57.784 56.400 -0.041 0.000 0.830 149 E CB -0.341 29.322 29.700 -0.062 0.000 0.736 149 E HN 0.711 nan 8.360 nan 0.000 0.478 150 Q N 0.313 120.095 119.800 -0.029 0.000 2.297 150 Q HA 0.056 4.392 4.340 -0.006 0.000 0.204 150 Q C 0.332 176.320 176.000 -0.020 0.000 0.962 150 Q CA 0.423 56.212 55.803 -0.024 0.000 0.879 150 Q CB 0.198 28.909 28.738 -0.045 0.000 0.947 150 Q HN 0.311 nan 8.270 nan 0.000 0.462 151 L N -0.154 121.049 121.223 -0.032 0.000 2.334 151 L HA 0.517 4.853 4.340 -0.006 0.000 0.272 151 L C 0.635 177.466 176.870 -0.065 0.000 1.020 151 L CA -1.012 53.801 54.840 -0.045 0.000 0.812 151 L CB 1.277 43.308 42.059 -0.048 0.000 1.264 151 L HN -0.004 nan 8.230 nan 0.000 0.439 152 G N -0.060 108.687 108.800 -0.088 0.000 2.594 152 G HA2 0.327 4.283 3.960 -0.006 0.000 0.243 152 G HA3 0.327 4.283 3.960 -0.006 0.000 0.243 152 G C 0.588 175.405 174.900 -0.138 0.000 1.229 152 G CA 0.321 45.339 45.100 -0.137 0.000 0.843 152 G HN 0.803 nan 8.290 nan 0.000 0.578 153 S N -0.827 114.753 115.700 -0.201 0.000 2.882 153 S HA 0.153 4.619 4.470 -0.006 0.000 0.258 153 S C 0.321 174.859 174.600 -0.104 0.000 1.081 153 S CA 0.370 58.469 58.200 -0.169 0.000 0.886 153 S CB 0.201 63.278 63.200 -0.205 0.000 0.855 153 S HN 1.010 nan 8.310 nan 0.000 0.467 154 H N 1.611 120.629 119.070 -0.087 0.000 2.572 154 H HA 0.748 5.301 4.556 -0.006 0.000 0.359 154 H C -0.400 174.877 175.328 -0.085 0.000 1.134 154 H CA -0.545 55.451 56.048 -0.086 0.000 1.187 154 H CB 0.742 30.435 29.762 -0.115 0.000 1.597 154 H HN 0.102 nan 8.280 nan 0.000 0.524 155 T N 2.689 117.303 114.554 0.101 0.000 2.856 155 T HA 0.498 4.845 4.350 -0.006 0.000 0.292 155 T C 0.235 174.931 174.700 -0.006 0.000 0.980 155 T CA -0.849 61.264 62.100 0.021 0.000 1.091 155 T CB -0.371 68.493 68.868 -0.008 0.000 0.936 155 T HN 0.708 nan 8.240 nan 0.000 0.503 156 I N 1.149 121.703 120.570 -0.027 0.000 2.493 156 I HA 0.587 4.753 4.170 -0.006 0.000 0.298 156 I C -0.681 175.437 176.117 0.002 0.000 0.998 156 I CA -1.099 60.192 61.300 -0.015 0.000 1.137 156 I CB 1.880 39.876 38.000 -0.007 0.000 1.310 156 I HN 0.440 nan 8.210 nan 0.000 0.445 157 D N 7.083 127.496 120.400 0.022 0.000 2.277 157 D HA 0.472 5.108 4.640 -0.006 0.000 0.249 157 D C -0.223 176.110 176.300 0.054 0.000 1.134 157 D CA 0.109 54.126 54.000 0.029 0.000 0.863 157 D CB 2.533 43.348 40.800 0.024 0.000 1.143 157 D HN 0.449 nan 8.370 nan 0.000 0.458 158 I N 1.387 121.992 120.570 0.058 0.000 2.412 158 I HA 0.058 4.224 4.170 -0.006 0.000 0.296 158 I C 0.521 176.676 176.117 0.062 0.000 0.987 158 I CA -0.934 60.415 61.300 0.081 0.000 1.180 158 I CB 1.698 39.760 38.000 0.102 0.000 1.340 158 I HN 0.151 nan 8.210 nan 0.000 0.455 159 E N 9.434 129.672 120.200 0.064 0.000 2.159 159 E HA 0.089 4.435 4.350 -0.006 0.000 0.272 159 E C -1.671 174.952 176.600 0.039 0.000 1.138 159 E CA -2.022 54.405 56.400 0.045 0.000 0.915 159 E CB 0.661 30.387 29.700 0.042 0.000 1.028 159 E HN 0.255 nan 8.360 nan 0.000 0.423 160 P HA -0.215 nan 4.420 nan 0.000 0.218 160 P C 0.633 177.943 177.300 0.016 0.000 1.146 160 P CA 1.516 64.630 63.100 0.023 0.000 0.813 160 P CB 0.049 31.760 31.700 0.018 0.000 0.778 161 T N -3.762 110.801 114.554 0.014 0.000 3.129 161 T HA 0.094 4.440 4.350 -0.006 0.000 0.251 161 T C 1.033 175.736 174.700 0.006 0.000 1.117 161 T CA -0.138 61.966 62.100 0.008 0.000 1.034 161 T CB -0.620 68.252 68.868 0.007 0.000 0.968 161 T HN 0.228 nan 8.240 nan 0.000 0.526 162 S N 0.671 116.379 115.700 0.013 0.000 2.617 162 S HA 0.341 4.807 4.470 -0.006 0.000 0.269 162 S C 1.115 175.719 174.600 0.007 0.000 1.292 162 S CA -0.506 57.700 58.200 0.009 0.000 1.010 162 S CB 1.789 65.003 63.200 0.024 0.000 0.944 162 S HN 0.208 nan 8.310 nan 0.000 0.536 163 E N 0.496 120.691 120.200 -0.009 0.000 2.085 163 E HA -0.150 4.196 4.350 -0.006 0.000 0.194 163 E C 1.680 178.326 176.600 0.077 0.000 0.994 163 E CA 1.337 57.749 56.400 0.020 0.000 0.801 163 E CB -0.496 29.169 29.700 -0.059 0.000 0.743 163 E HN 0.663 nan 8.360 nan 0.000 0.453 164 L N 0.513 121.772 121.223 0.060 0.000 2.043 164 L HA -0.143 4.193 4.340 -0.006 0.000 0.212 164 L C 2.186 179.124 176.870 0.113 0.000 1.075 164 L CA 2.344 57.252 54.840 0.115 0.000 0.752 164 L CB -1.023 41.124 42.059 0.146 0.000 0.891 164 L HN 0.228 nan 8.230 nan 0.000 0.432 165 A N -1.199 121.665 122.820 0.073 0.000 2.125 165 A HA -0.209 4.107 4.320 -0.006 0.000 0.219 165 A C 2.189 179.759 177.584 -0.023 0.000 1.156 165 A CA 1.603 53.669 52.037 0.050 0.000 0.671 165 A CB -0.590 18.431 19.000 0.035 0.000 0.794 165 A HN 0.566 nan 8.150 nan 0.000 0.459 166 K N -1.552 118.775 120.400 -0.122 0.000 2.432 166 K HA -0.034 4.282 4.320 -0.006 0.000 0.196 166 K C 0.860 177.130 176.600 -0.550 0.000 1.038 166 K CA 1.304 57.381 56.287 -0.349 0.000 0.986 166 K CB -0.069 32.129 32.500 -0.503 0.000 0.782 166 K HN 0.779 nan 8.250 nan 0.000 0.485 167 H N -2.289 116.765 119.070 -0.027 0.000 3.400 167 H HA 0.192 4.744 4.556 -0.007 0.000 0.251 167 H C -0.220 175.127 175.328 0.032 0.000 1.040 167 H CA -0.201 55.807 56.048 -0.068 0.000 1.175 167 H CB 0.648 30.280 29.762 -0.217 0.000 1.487 167 H HN -0.037 nan 8.280 nan 0.000 0.505 168 H N 0.930 120.097 119.070 0.161 0.000 2.538 168 H HA 0.299 4.851 4.556 -0.006 0.000 0.353 168 H C -2.490 172.873 175.328 0.058 0.000 1.109 168 H CA -2.918 53.195 56.048 0.108 0.000 1.192 168 H CB 1.759 31.593 29.762 0.118 0.000 1.555 168 H HN 0.125 nan 8.280 nan 0.000 0.518 169 P HA 0.075 nan 4.420 nan 0.000 0.278 169 P C 0.074 177.406 177.300 0.054 0.000 1.258 169 P CA -0.612 62.534 63.100 0.078 0.000 0.811 169 P CB 1.541 33.270 31.700 0.048 0.000 1.063 170 N N 1.694 120.417 118.700 0.039 0.000 2.479 170 N HA -0.023 4.713 4.740 -0.006 0.000 0.257 170 N C 0.467 175.979 175.510 0.004 0.000 1.232 170 N CA 0.525 53.590 53.050 0.026 0.000 0.920 170 N CB -0.147 38.355 38.487 0.024 0.000 1.105 170 N HN 0.276 nan 8.380 nan 0.000 0.444 171 K N -1.516 118.880 120.400 -0.006 0.000 3.446 171 K HA -0.242 4.074 4.320 -0.006 0.000 0.312 171 K C -0.542 176.028 176.600 -0.049 0.000 1.329 171 K CA 0.582 56.856 56.287 -0.022 0.000 0.935 171 K CB -1.822 30.670 32.500 -0.013 0.000 1.281 171 K HN 0.735 nan 8.250 nan 0.000 0.457 172 K N 1.483 121.836 120.400 -0.078 0.000 2.448 172 K HA 0.191 4.507 4.320 -0.006 0.000 0.278 172 K C -0.174 176.317 176.600 -0.182 0.000 1.009 172 K CA -0.164 56.034 56.287 -0.148 0.000 0.995 172 K CB 0.348 32.705 32.500 -0.239 0.000 0.917 172 K HN 0.045 nan 8.250 nan 0.000 0.481 173 L N 4.835 125.955 121.223 -0.173 0.000 2.290 173 L HA 0.384 4.721 4.340 -0.006 0.000 0.284 173 L C -0.514 176.195 176.870 -0.268 0.000 1.078 173 L CA -0.083 54.662 54.840 -0.159 0.000 0.815 173 L CB 1.452 43.446 42.059 -0.108 0.000 1.162 173 L HN 0.493 nan 8.230 nan 0.000 0.435 174 V N 3.650 123.389 119.914 -0.291 0.000 2.914 174 V HA 0.523 4.639 4.120 -0.006 0.000 0.314 174 V C -0.373 175.523 176.094 -0.330 0.000 1.084 174 V CA -0.925 61.088 62.300 -0.479 0.000 0.963 174 V CB 2.434 33.671 31.823 -0.977 0.000 1.025 174 V HN 0.956 nan 8.190 nan 0.000 0.432 175 N N 2.059 120.650 118.700 -0.181 0.000 2.347 175 N HA 0.417 5.153 4.740 -0.006 0.000 0.253 175 N C -0.607 174.891 175.510 -0.020 0.000 1.274 175 N CA -0.345 52.648 53.050 -0.096 0.000 0.941 175 N CB 1.345 39.860 38.487 0.047 0.000 1.200 175 N HN 0.498 nan 8.380 nan 0.000 0.514 176 S N -0.789 114.905 115.700 -0.011 0.000 2.626 176 S HA 0.445 4.911 4.470 -0.006 0.000 0.275 176 S C -1.697 172.981 174.600 0.130 0.000 1.175 176 S CA -0.748 57.544 58.200 0.154 0.000 0.982 176 S CB 0.019 63.194 63.200 -0.041 0.000 1.093 176 S HN 0.439 nan 8.310 nan 0.000 0.472 177 L N 6.368 127.761 121.223 0.284 0.000 2.725 177 L HA 0.399 4.735 4.340 -0.006 0.000 0.270 177 L C -0.560 176.462 176.870 0.254 0.000 1.422 177 L CA -0.093 54.844 54.840 0.163 0.000 0.770 177 L CB -0.593 41.488 42.059 0.037 0.000 1.081 177 L HN 0.941 nan 8.230 nan 0.000 0.527 178 H N -3.346 115.808 119.070 0.140 0.000 3.016 178 H HA 0.581 5.134 4.556 -0.006 0.000 0.362 178 H C 0.338 175.673 175.328 0.013 0.000 1.233 178 H CA -0.775 55.309 56.048 0.059 0.000 1.124 178 H CB 1.245 30.969 29.762 -0.063 0.000 1.850 178 H HN 0.205 nan 8.280 nan 0.000 0.549 179 H N 0.217 119.253 119.070 -0.056 0.000 3.233 179 H HA 0.344 4.896 4.556 -0.006 0.000 0.263 179 H C -0.797 174.472 175.328 -0.099 0.000 1.168 179 H CA -0.324 55.680 56.048 -0.074 0.000 1.159 179 H CB 0.744 30.527 29.762 0.036 0.000 1.593 179 H HN 0.630 nan 8.280 nan 0.000 0.580 180 Q N 0.504 119.948 119.800 -0.592 0.000 2.351 180 Q HA 0.535 4.871 4.340 -0.006 0.000 0.273 180 Q C -1.429 174.231 176.000 -0.568 0.000 1.077 180 Q CA -0.883 54.650 55.803 -0.450 0.000 0.843 180 Q CB 2.704 31.230 28.738 -0.354 0.000 1.367 180 Q HN 0.066 nan 8.270 nan 0.000 0.449 181 F N -0.225 119.731 119.950 0.010 0.000 2.626 181 F HA 0.479 5.002 4.527 -0.007 0.000 0.311 181 F C -0.097 175.709 175.800 0.011 0.000 1.088 181 F CA -0.967 57.036 58.000 0.005 0.000 0.949 181 F CB 0.976 39.994 39.000 0.029 0.000 1.322 181 F HN 0.320 nan 8.300 nan 0.000 0.461 182 I N 2.077 122.742 120.570 0.158 0.000 2.618 182 I HA 0.064 4.230 4.170 -0.006 0.000 0.284 182 I C 0.837 177.007 176.117 0.089 0.000 1.146 182 I CA 0.324 61.631 61.300 0.011 0.000 1.425 182 I CB 1.334 39.311 38.000 -0.038 0.000 1.383 182 I HN 0.744 nan 8.210 nan 0.000 0.562 183 K N 5.149 125.479 120.400 -0.117 0.000 2.183 183 K HA 0.080 4.396 4.320 -0.006 0.000 0.218 183 K C 0.473 176.976 176.600 -0.161 0.000 1.025 183 K CA 0.120 56.230 56.287 -0.295 0.000 0.944 183 K CB 0.212 32.267 32.500 -0.742 0.000 0.936 183 K HN 0.228 nan 8.250 nan 0.000 0.460 184 K N 1.960 122.246 120.400 -0.190 0.000 2.262 184 K HA 0.198 4.514 4.320 -0.006 0.000 0.282 184 K C -1.237 175.298 176.600 -0.109 0.000 1.066 184 K CA -0.418 55.798 56.287 -0.118 0.000 0.901 184 K CB 0.920 33.354 32.500 -0.110 0.000 1.089 184 K HN 0.181 nan 8.250 nan 0.000 0.476 185 L N 4.292 125.474 121.223 -0.069 0.000 2.360 185 L HA 0.386 4.722 4.340 -0.006 0.000 0.276 185 L C -0.221 176.620 176.870 -0.048 0.000 1.121 185 L CA 0.377 55.175 54.840 -0.070 0.000 0.845 185 L CB 0.394 42.442 42.059 -0.018 0.000 1.143 185 L HN 0.819 nan 8.230 nan 0.000 0.452 186 A N 7.822 130.583 122.820 -0.097 0.000 2.520 186 A HA 0.379 4.695 4.320 -0.006 0.000 0.235 186 A C -2.234 175.438 177.584 0.148 0.000 1.065 186 A CA -0.758 51.266 52.037 -0.020 0.000 0.764 186 A CB -0.883 18.054 19.000 -0.104 0.000 1.002 186 A HN 0.693 nan 8.150 nan 0.000 0.502 187 P HA 0.212 nan 4.420 nan 0.000 0.275 187 P C -0.116 177.278 177.300 0.157 0.000 1.228 187 P CA 0.354 63.527 63.100 0.123 0.000 0.786 187 P CB 1.132 32.862 31.700 0.051 0.000 0.927 188 S N -1.110 114.607 115.700 0.030 0.000 3.305 188 S HA -0.113 4.353 4.470 -0.006 0.000 0.279 188 S C -0.357 173.955 174.600 -0.480 0.000 1.292 188 S CA 0.490 58.570 58.200 -0.199 0.000 0.914 188 S CB -2.285 60.745 63.200 -0.283 0.000 1.125 188 S HN 0.501 nan 8.310 nan 0.000 0.668 189 F N 1.197 121.128 119.950 -0.032 0.000 2.626 189 F HA 0.654 5.177 4.527 -0.006 0.000 0.311 189 F C -0.076 175.721 175.800 -0.006 0.000 1.088 189 F CA -0.910 57.082 58.000 -0.014 0.000 0.949 189 F CB 1.568 40.559 39.000 -0.015 0.000 1.322 189 F HN 0.002 nan 8.300 nan 0.000 0.461 190 K N 0.564 121.083 120.400 0.198 0.000 2.468 190 K HA 0.722 5.038 4.320 -0.006 0.000 0.252 190 K C -1.742 174.924 176.600 0.110 0.000 0.932 190 K CA -0.991 55.362 56.287 0.110 0.000 0.794 190 K CB 2.560 35.092 32.500 0.054 0.000 1.241 190 K HN 0.495 nan 8.250 nan 0.000 0.428 191 V N 2.791 122.754 119.914 0.081 0.000 2.555 191 V HA 0.137 4.253 4.120 -0.006 0.000 0.286 191 V C 0.520 176.652 176.094 0.064 0.000 1.044 191 V CA 0.766 63.108 62.300 0.070 0.000 1.026 191 V CB 0.952 32.809 31.823 0.058 0.000 0.981 191 V HN 1.088 nan 8.190 nan 0.000 0.480 192 T N 3.064 117.660 114.554 0.071 0.000 3.043 192 T HA 0.663 5.010 4.350 -0.006 0.000 0.272 192 T C 0.144 174.906 174.700 0.103 0.000 0.990 192 T CA 0.386 62.529 62.100 0.072 0.000 0.897 192 T CB 0.392 69.295 68.868 0.058 0.000 1.111 192 T HN 1.375 nan 8.240 nan 0.000 0.529 193 A N 0.963 123.858 122.820 0.124 0.000 2.547 193 A HA 0.853 5.169 4.320 -0.006 0.000 0.297 193 A C -0.974 176.694 177.584 0.139 0.000 1.056 193 A CA -1.077 51.054 52.037 0.158 0.000 0.688 193 A CB 1.623 20.789 19.000 0.277 0.000 1.282 193 A HN 0.306 nan 8.150 nan 0.000 0.400 194 R N -0.007 120.556 120.500 0.105 0.000 2.739 194 R HA 0.698 5.034 4.340 -0.006 0.000 0.271 194 R C -0.705 175.618 176.300 0.037 0.000 1.010 194 R CA -0.574 55.572 56.100 0.077 0.000 0.897 194 R CB 2.367 32.696 30.300 0.049 0.000 1.236 194 R HN 0.845 nan 8.270 nan 0.000 0.466 195 T N -1.321 113.239 114.554 0.009 0.000 2.927 195 T HA 0.356 4.702 4.350 -0.006 0.000 0.281 195 T C 1.332 176.021 174.700 -0.019 0.000 0.998 195 T CA -0.363 61.700 62.100 -0.061 0.000 1.019 195 T CB 1.644 70.414 68.868 -0.164 0.000 1.061 195 T HN 0.665 nan 8.240 nan 0.000 0.518 196 A N 1.087 123.893 122.820 -0.024 0.000 2.148 196 A HA -0.152 4.164 4.320 -0.006 0.000 0.222 196 A C 1.701 179.279 177.584 -0.010 0.000 1.161 196 A CA 1.782 53.812 52.037 -0.012 0.000 0.662 196 A CB -0.990 18.004 19.000 -0.011 0.000 0.799 196 A HN 0.949 nan 8.150 nan 0.000 0.466 197 D N -2.022 118.374 120.400 -0.005 0.000 2.328 197 D HA 0.379 5.015 4.640 -0.006 0.000 0.221 197 D C 0.976 177.250 176.300 -0.044 0.000 1.072 197 D CA 0.750 54.738 54.000 -0.020 0.000 0.850 197 D CB -0.753 40.045 40.800 -0.004 0.000 0.922 197 D HN 0.966 nan 8.370 nan 0.000 0.516 201 E N 3.310 123.611 120.200 0.168 0.000 2.413 201 E HA 0.431 4.777 4.350 -0.006 0.000 0.203 201 E C 0.159 176.885 176.600 0.210 0.000 0.957 201 E CA 0.259 56.823 56.400 0.273 0.000 0.950 201 E CB 1.632 31.593 29.700 0.435 0.000 0.957 201 E HN 0.605 nan 8.360 nan 0.000 0.497 202 A N 0.722 123.628 122.820 0.143 0.000 2.488 202 A HA 0.597 4.913 4.320 -0.006 0.000 0.298 202 A C -0.991 176.609 177.584 0.027 0.000 1.044 202 A CA -0.521 51.545 52.037 0.049 0.000 0.693 202 A CB 1.652 20.750 19.000 0.163 0.000 1.272 202 A HN -0.077 nan 8.150 nan 0.000 0.402 203 V N 1.812 121.714 119.914 -0.020 0.000 2.789 203 V HA 0.607 4.724 4.120 -0.006 0.000 0.311 203 V C -0.300 175.845 176.094 0.085 0.000 1.073 203 V CA -0.508 61.834 62.300 0.070 0.000 0.921 203 V CB 1.872 33.752 31.823 0.095 0.000 1.009 203 V HN 1.009 nan 8.190 nan 0.000 0.426 204 E N 1.269 121.567 120.200 0.164 0.000 2.359 204 E HA 0.699 5.046 4.350 -0.006 0.000 0.266 204 E C -0.190 176.550 176.600 0.234 0.000 0.920 204 E CA -0.746 55.723 56.400 0.115 0.000 0.788 204 E CB 2.602 32.261 29.700 -0.069 0.000 1.279 204 E HN 0.829 nan 8.360 nan 0.000 0.438 205 G N 0.569 109.427 108.800 0.097 0.000 2.511 205 G HA2 0.486 4.442 3.960 -0.006 0.000 0.316 205 G HA3 0.486 4.442 3.960 -0.006 0.000 0.316 205 G C -1.115 173.674 174.900 -0.185 0.000 1.210 205 G CA -0.413 44.551 45.100 -0.227 0.000 0.969 205 G HN 0.607 nan 8.290 nan 0.000 0.492 206 D N -0.663 119.592 120.400 -0.242 0.000 2.763 206 D HA 0.181 4.818 4.640 -0.006 0.000 0.235 206 D C 0.124 176.332 176.300 -0.154 0.000 1.334 206 D CA -0.865 53.048 54.000 -0.146 0.000 0.950 206 D CB 1.227 41.967 40.800 -0.099 0.000 1.433 206 D HN 0.411 nan 8.370 nan 0.000 0.580 207 N N 1.518 120.153 118.700 -0.109 0.000 2.925 207 N HA -0.141 4.595 4.740 -0.006 0.000 0.244 207 N C -0.859 174.584 175.510 -0.112 0.000 1.000 207 N CA 0.207 53.203 53.050 -0.091 0.000 0.895 207 N CB -0.890 37.546 38.487 -0.085 0.000 1.119 207 N HN 0.621 nan 8.380 nan 0.000 0.569 208 L N 1.710 122.845 121.223 -0.147 0.000 2.417 208 L HA 0.221 4.557 4.340 -0.006 0.000 0.268 208 L C -0.358 176.472 176.870 -0.066 0.000 1.158 208 L CA -1.037 53.711 54.840 -0.153 0.000 0.819 208 L CB 0.444 42.369 42.059 -0.224 0.000 1.112 208 L HN -0.003 nan 8.230 nan 0.000 0.458 209 P HA -0.019 nan 4.420 nan 0.000 0.234 209 P C -0.017 177.300 177.300 0.028 0.000 1.167 209 P CA 0.491 63.585 63.100 -0.009 0.000 0.763 209 P CB 0.479 32.171 31.700 -0.013 0.000 0.835 210 S N -0.719 115.006 115.700 0.041 0.000 2.548 210 S HA 0.319 4.785 4.470 -0.006 0.000 0.286 210 S C -1.254 173.462 174.600 0.193 0.000 1.098 210 S CA -0.661 57.613 58.200 0.123 0.000 0.930 210 S CB 1.214 64.491 63.200 0.127 0.000 1.070 210 S HN 0.149 nan 8.310 nan 0.000 0.480 211 W N 3.447 124.782 121.300 0.059 0.000 2.210 211 W HA 0.476 5.132 4.660 -0.007 0.000 0.330 211 W C -1.085 175.530 176.519 0.161 0.000 1.334 211 W CA 0.352 57.738 57.345 0.068 0.000 1.227 211 W CB 0.282 29.759 29.460 0.028 0.000 1.178 211 W HN 0.624 nan 8.180 nan 0.000 0.560 212 Y N 7.452 127.424 120.300 -0.547 0.000 2.442 212 Y HA 0.515 5.062 4.550 -0.006 0.000 0.330 212 Y C -2.203 173.276 175.900 -0.702 0.000 1.100 212 Y CA -1.617 56.235 58.100 -0.414 0.000 1.034 212 Y CB 1.053 39.458 38.460 -0.092 0.000 1.285 212 Y HN 0.428 nan 8.280 nan 0.000 0.440 213 L N 5.559 125.984 121.223 -1.331 0.000 2.439 213 L HA 0.925 5.261 4.340 -0.006 0.000 0.270 213 L C -1.032 175.315 176.870 -0.873 0.000 0.972 213 L CA -0.202 54.026 54.840 -1.020 0.000 0.836 213 L CB 2.027 43.659 42.059 -0.711 0.000 1.255 213 L HN 0.818 nan 8.230 nan 0.000 0.404 214 G N 4.422 112.740 108.800 -0.803 0.000 2.544 214 G HA2 0.618 4.574 3.960 -0.006 0.000 0.313 214 G HA3 0.618 4.574 3.960 -0.006 0.000 0.313 214 G C -1.340 173.335 174.900 -0.375 0.000 1.316 214 G CA -0.377 44.439 45.100 -0.474 0.000 0.944 214 G HN 0.900 nan 8.290 nan 0.000 0.489 215 V N 1.123 120.728 119.914 -0.515 0.000 2.604 215 V HA 0.538 4.654 4.120 -0.006 0.000 0.305 215 V C 0.820 176.488 176.094 -0.710 0.000 1.043 215 V CA -0.897 60.895 62.300 -0.848 0.000 0.888 215 V CB 1.918 32.752 31.823 -1.648 0.000 0.995 215 V HN 0.634 nan 8.190 nan 0.000 0.429 216 Q N 3.079 122.623 119.800 -0.428 0.000 2.230 216 Q HA 0.108 4.444 4.340 -0.006 0.000 0.202 216 Q C 0.715 176.674 176.000 -0.067 0.000 0.963 216 Q CA 1.562 57.226 55.803 -0.231 0.000 0.866 216 Q CB -0.080 28.603 28.738 -0.092 0.000 0.931 216 Q HN 0.896 nan 8.270 nan 0.000 0.452 217 W N -1.018 120.331 121.300 0.081 0.000 1.835 217 W HA 0.384 5.041 4.660 -0.006 0.000 0.458 217 W C -0.083 176.463 176.519 0.044 0.000 1.983 217 W CA -0.447 56.999 57.345 0.169 0.000 2.219 217 W CB -0.010 29.575 29.460 0.208 0.000 1.539 217 W HN -0.108 nan 8.180 nan 0.000 0.760 218 H N 1.867 121.196 119.070 0.431 0.000 2.418 218 H HA 0.146 4.699 4.556 -0.005 0.000 0.238 218 H C -1.613 173.948 175.328 0.389 0.000 1.403 218 H CA -1.397 54.809 56.048 0.263 0.000 1.419 218 H CB 0.757 30.631 29.762 0.186 0.000 1.463 218 H HN 0.195 nan 8.280 nan 0.000 0.515 219 P HA -0.179 nan 4.420 nan 0.000 0.221 219 P C 0.737 178.462 177.300 0.708 0.000 1.145 219 P CA 1.043 64.527 63.100 0.640 0.000 0.795 219 P CB 0.460 32.476 31.700 0.527 0.000 0.775 220 E N -0.341 120.208 120.200 0.582 0.000 2.338 220 E HA -0.030 4.316 4.350 -0.006 0.000 0.197 220 E C 1.292 178.062 176.600 0.283 0.000 1.007 220 E CA 0.523 57.143 56.400 0.367 0.000 0.849 220 E CB -0.919 28.632 29.700 -0.248 0.000 0.774 220 E HN 0.319 nan 8.360 nan 0.000 0.506 224 Q N 1.894 121.095 119.800 -0.999 0.000 2.226 224 Q HA 0.075 4.411 4.340 -0.006 0.000 0.204 224 Q C 1.373 177.223 176.000 -0.250 0.000 0.975 224 Q CA 2.275 57.643 55.803 -0.724 0.000 0.866 224 Q CB -0.396 27.921 28.738 -0.701 0.000 0.915 224 Q HN 0.681 nan 8.270 nan 0.000 0.440 225 T N -3.864 110.597 114.554 -0.154 0.000 3.393 225 T HA 0.307 4.653 4.350 -0.006 0.000 0.298 225 T C -0.696 174.003 174.700 -0.002 0.000 1.004 225 T CA -0.444 61.619 62.100 -0.062 0.000 0.956 225 T CB 0.222 69.051 68.868 -0.066 0.000 1.182 225 T HN -0.005 nan 8.240 nan 0.000 0.497 226 D N 0.732 121.162 120.400 0.050 0.000 2.337 226 D HA 0.391 5.027 4.640 -0.006 0.000 0.238 226 D C -2.186 174.214 176.300 0.166 0.000 1.331 226 D CA -1.683 52.374 54.000 0.094 0.000 0.967 226 D CB 1.868 42.727 40.800 0.097 0.000 1.382 226 D HN -0.158 nan 8.370 nan 0.000 0.549 227 P HA -0.201 nan 4.420 nan 0.000 0.216 227 P C 0.830 178.260 177.300 0.216 0.000 1.154 227 P CA 1.298 64.499 63.100 0.169 0.000 0.865 227 P CB 0.295 32.068 31.700 0.121 0.000 0.789 228 E N -0.794 119.545 120.200 0.232 0.000 2.118 228 E HA -0.136 4.210 4.350 -0.006 0.000 0.195 228 E C 2.074 178.930 176.600 0.425 0.000 0.992 228 E CA 1.263 57.861 56.400 0.330 0.000 0.804 228 E CB -0.580 29.358 29.700 0.396 0.000 0.741 228 E HN 0.240 nan 8.360 nan 0.000 0.458 229 S N 0.949 116.915 115.700 0.444 0.000 2.368 229 S HA -0.216 4.250 4.470 -0.006 0.000 0.225 229 S C 1.968 176.848 174.600 0.466 0.000 1.030 229 S CA 1.194 59.698 58.200 0.506 0.000 0.999 229 S CB -0.189 63.316 63.200 0.508 0.000 0.844 229 S HN 0.316 nan 8.310 nan 0.000 0.459 230 E N 1.051 121.519 120.200 0.448 0.000 2.118 230 E HA -0.228 4.118 4.350 -0.006 0.000 0.195 230 E C 2.061 178.800 176.600 0.231 0.000 0.992 230 E CA 1.040 57.681 56.400 0.402 0.000 0.804 230 E CB -0.099 29.803 29.700 0.336 0.000 0.741 230 E HN 0.559 nan 8.360 nan 0.000 0.458 231 Q N -0.225 119.661 119.800 0.143 0.000 2.181 231 Q HA -0.201 4.135 4.340 -0.006 0.000 0.205 231 Q C 2.206 178.044 176.000 -0.271 0.000 0.980 231 Q CA 1.040 56.845 55.803 0.003 0.000 0.862 231 Q CB -0.028 28.769 28.738 0.099 0.000 0.905 231 Q HN 0.265 nan 8.270 nan 0.000 0.429 232 L N -0.699 120.340 121.223 -0.307 0.000 2.012 232 L HA -0.177 4.159 4.340 -0.006 0.000 0.210 232 L C 1.972 178.405 176.870 -0.729 0.000 1.073 232 L CA 1.827 56.275 54.840 -0.653 0.000 0.748 232 L CB -0.787 40.945 42.059 -0.546 0.000 0.891 232 L HN 0.179 nan 8.230 nan 0.000 0.431 233 F N -1.111 118.696 119.950 -0.238 0.000 2.234 233 F HA -0.195 4.328 4.527 -0.007 0.000 0.299 233 F C 2.662 178.334 175.800 -0.214 0.000 1.087 233 F CA 0.960 58.860 58.000 -0.167 0.000 1.340 233 F CB -0.510 38.435 39.000 -0.092 0.000 1.031 233 F HN 0.122 nan 8.300 nan 0.000 0.500 234 Q N 1.108 120.888 119.800 -0.034 0.000 2.084 234 Q HA -0.135 4.201 4.340 -0.006 0.000 0.202 234 Q C 2.247 178.136 176.000 -0.185 0.000 0.978 234 Q CA 1.953 57.712 55.803 -0.073 0.000 0.844 234 Q CB -0.609 28.109 28.738 -0.033 0.000 0.898 234 Q HN 0.310 nan 8.270 nan 0.000 0.426 235 A N 0.276 122.910 122.820 -0.310 0.000 1.883 235 A HA -0.172 4.145 4.320 -0.006 0.000 0.217 235 A C 2.043 179.233 177.584 -0.657 0.000 1.186 235 A CA 1.611 53.392 52.037 -0.426 0.000 0.624 235 A CB -1.019 17.708 19.000 -0.454 0.000 0.822 235 A HN 0.498 nan 8.150 nan 0.000 0.444 236 L N -0.055 120.805 121.223 -0.604 0.000 2.012 236 L HA -0.131 4.205 4.340 -0.006 0.000 0.210 236 L C 2.347 179.025 176.870 -0.320 0.000 1.073 236 L CA 2.147 56.680 54.840 -0.512 0.000 0.748 236 L CB -0.576 41.380 42.059 -0.173 0.000 0.891 236 L HN 0.144 nan 8.230 nan 0.000 0.431 237 V N -0.127 119.672 119.914 -0.192 0.000 2.358 237 V HA -0.239 3.877 4.120 -0.006 0.000 0.246 237 V C 2.290 178.293 176.094 -0.152 0.000 1.047 237 V CA 1.817 64.047 62.300 -0.116 0.000 1.035 237 V CB -0.800 30.991 31.823 -0.052 0.000 0.658 237 V HN 0.456 nan 8.190 nan 0.000 0.452 238 D N -0.218 120.064 120.400 -0.197 0.000 2.104 238 D HA -0.183 4.453 4.640 -0.006 0.000 0.194 238 D C 2.215 178.377 176.300 -0.230 0.000 0.994 238 D CA 1.380 55.272 54.000 -0.180 0.000 0.830 238 D CB -0.100 40.596 40.800 -0.173 0.000 0.959 238 D HN 0.398 nan 8.370 nan 0.000 0.452 239 E N 0.454 120.419 120.200 -0.393 0.000 2.072 239 E HA -0.114 4.233 4.350 -0.006 0.000 0.191 239 E C 2.023 178.474 176.600 -0.249 0.000 0.985 239 E CA 1.297 57.433 56.400 -0.440 0.000 0.801 239 E CB -0.195 28.942 29.700 -0.938 0.000 0.750 239 E HN 0.209 nan 8.360 nan 0.000 0.452 240 S N -0.266 115.310 115.700 -0.206 0.000 2.474 240 S HA -0.145 4.321 4.470 -0.006 0.000 0.235 240 S C 1.904 176.465 174.600 -0.066 0.000 0.997 240 S CA 1.178 59.321 58.200 -0.094 0.000 0.949 240 S CB -0.126 63.043 63.200 -0.051 0.000 0.766 240 S HN 0.161 nan 8.310 nan 0.000 0.517 241 K N 1.381 121.731 120.400 -0.084 0.000 2.116 241 K HA 0.115 4.432 4.320 -0.006 0.000 0.203 241 K C 1.899 178.469 176.600 -0.050 0.000 1.052 241 K CA 0.707 56.961 56.287 -0.055 0.000 0.952 241 K CB -0.075 32.392 32.500 -0.055 0.000 0.729 241 K HN 0.303 nan 8.250 nan 0.000 0.446 242 K N 0.326 120.684 120.400 -0.069 0.000 2.442 242 K HA -0.037 4.279 4.320 -0.006 0.000 0.198 242 K C 0.267 176.848 176.600 -0.032 0.000 1.044 242 K CA 0.778 57.034 56.287 -0.052 0.000 0.948 242 K CB 0.099 32.559 32.500 -0.066 0.000 0.762 242 K HN 0.179 nan 8.250 nan 0.000 0.472 243 T N 0.000 114.536 114.554 -0.029 0.000 3.816 243 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 243 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 243 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 243 T HN 0.000 nan 8.240 nan 0.000 0.658