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 1gh0_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS VADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSGDAAVEA DATA SEQUENCE NSYLDYAINA LS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.238 176.300 -0.104 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.116 0.000 0.988 1 M CB 0.000 32.517 32.600 -0.139 0.000 1.302 2 K N 3.568 123.908 120.400 -0.101 0.000 2.319 2 K HA 0.229 4.548 4.320 -0.002 0.000 0.277 2 K C -0.550 175.988 176.600 -0.103 0.000 1.111 2 K CA 0.938 57.171 56.287 -0.090 0.000 1.093 2 K CB -0.003 32.447 32.500 -0.083 0.000 0.910 2 K HN 0.619 nan 8.250 nan 0.000 0.452 3 T N 1.807 116.307 114.554 -0.090 0.000 2.932 3 T HA 0.387 4.736 4.350 -0.002 0.000 0.318 3 T C -2.212 172.438 174.700 -0.084 0.000 1.265 3 T CA -1.762 60.283 62.100 -0.090 0.000 1.036 3 T CB 1.646 70.454 68.868 -0.100 0.000 1.209 3 T HN 0.162 nan 8.240 nan 0.000 0.484 4 P HA -0.099 nan 4.420 nan 0.000 0.215 4 P C 1.749 178.985 177.300 -0.107 0.000 1.163 4 P CA 1.166 64.207 63.100 -0.098 0.000 0.894 4 P CB -0.006 31.619 31.700 -0.126 0.000 0.791 5 L N -1.226 119.920 121.223 -0.128 0.000 2.027 5 L HA -0.131 4.208 4.340 -0.002 0.000 0.206 5 L C 2.651 179.476 176.870 -0.075 0.000 1.074 5 L CA 2.371 57.144 54.840 -0.111 0.000 0.745 5 L CB -1.871 40.118 42.059 -0.117 0.000 0.898 5 L HN 0.151 nan 8.230 nan 0.000 0.433 6 T N -3.583 110.928 114.554 -0.072 0.000 2.867 6 T HA -0.153 4.196 4.350 -0.002 0.000 0.268 6 T C 1.643 176.310 174.700 -0.055 0.000 1.057 6 T CA 0.924 62.988 62.100 -0.060 0.000 1.136 6 T CB -0.180 68.650 68.868 -0.064 0.000 0.874 6 T HN 0.306 nan 8.240 nan 0.000 0.466 7 E N 1.080 121.245 120.200 -0.057 0.000 2.152 7 E HA 0.075 4.424 4.350 -0.002 0.000 0.192 7 E C 2.605 179.179 176.600 -0.042 0.000 0.983 7 E CA 0.829 57.200 56.400 -0.048 0.000 0.818 7 E CB -0.243 29.429 29.700 -0.047 0.000 0.758 7 E HN 0.689 nan 8.360 nan 0.000 0.467 8 A N 0.889 123.681 122.820 -0.047 0.000 1.877 8 A HA -0.130 4.189 4.320 -0.002 0.000 0.216 8 A C 2.460 180.023 177.584 -0.036 0.000 1.186 8 A CA 1.092 53.105 52.037 -0.041 0.000 0.620 8 A CB -0.595 18.375 19.000 -0.050 0.000 0.822 8 A HN 0.105 nan 8.150 nan 0.000 0.443 9 V N -0.403 119.487 119.914 -0.040 0.000 2.358 9 V HA -0.195 3.924 4.120 -0.002 0.000 0.246 9 V C 2.810 178.879 176.094 -0.041 0.000 1.047 9 V CA 2.224 64.501 62.300 -0.039 0.000 1.035 9 V CB -0.737 31.062 31.823 -0.041 0.000 0.658 9 V HN 0.555 nan 8.190 nan 0.000 0.452 10 S N -0.092 115.584 115.700 -0.040 0.000 2.353 10 S HA -0.201 4.268 4.470 -0.002 0.000 0.222 10 S C 2.025 176.605 174.600 -0.033 0.000 1.035 10 S CA 1.758 59.935 58.200 -0.038 0.000 1.025 10 S CB -0.294 62.883 63.200 -0.037 0.000 0.902 10 S HN 0.369 nan 8.310 nan 0.000 0.440 11 V N 2.012 121.909 119.914 -0.029 0.000 2.255 11 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 11 V C 2.638 178.719 176.094 -0.022 0.000 1.051 11 V CA 1.857 64.144 62.300 -0.023 0.000 1.018 11 V CB -1.305 30.507 31.823 -0.018 0.000 0.641 11 V HN 0.554 nan 8.190 nan 0.000 0.445 12 A N 0.074 122.879 122.820 -0.024 0.000 1.883 12 A HA -0.327 3.992 4.320 -0.002 0.000 0.217 12 A C 2.095 179.655 177.584 -0.039 0.000 1.186 12 A CA 2.278 54.301 52.037 -0.023 0.000 0.624 12 A CB -0.826 18.161 19.000 -0.021 0.000 0.822 12 A HN 0.591 nan 8.150 nan 0.000 0.444 13 D N -0.020 120.350 120.400 -0.050 0.000 2.123 13 D HA -0.168 4.470 4.640 -0.002 0.000 0.196 13 D C 2.299 178.570 176.300 -0.048 0.000 0.992 13 D CA 2.086 56.050 54.000 -0.061 0.000 0.833 13 D CB -0.191 40.574 40.800 -0.059 0.000 0.954 13 D HN 0.474 nan 8.370 nan 0.000 0.455 14 S N -0.708 114.970 115.700 -0.036 0.000 2.399 14 S HA -0.194 4.275 4.470 -0.002 0.000 0.231 14 S C 1.765 176.351 174.600 -0.023 0.000 1.022 14 S CA 1.042 59.226 58.200 -0.028 0.000 0.983 14 S CB -0.434 62.753 63.200 -0.022 0.000 0.803 14 S HN 0.409 nan 8.310 nan 0.000 0.480 15 Q N 0.291 120.079 119.800 -0.021 0.000 2.360 15 Q HA 0.338 4.677 4.340 -0.002 0.000 0.202 15 Q C 1.321 177.311 176.000 -0.016 0.000 0.915 15 Q CA 0.229 56.024 55.803 -0.013 0.000 0.943 15 Q CB 0.018 28.753 28.738 -0.005 0.000 1.064 15 Q HN 0.746 nan 8.270 nan 0.000 0.511 16 G N 1.905 110.685 108.800 -0.034 0.000 2.179 16 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.257 16 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.257 16 G C -0.177 174.696 174.900 -0.045 0.000 1.010 16 G CA 0.257 45.328 45.100 -0.048 0.000 0.736 16 G HN 0.251 nan 8.290 nan 0.000 0.513 17 R N -1.256 119.226 120.500 -0.029 0.000 2.643 17 R HA 0.708 5.047 4.340 -0.002 0.000 0.272 17 R C 0.035 176.335 176.300 -0.001 0.000 0.995 17 R CA -0.953 55.163 56.100 0.026 0.000 1.032 17 R CB 0.917 31.251 30.300 0.056 0.000 1.126 17 R HN 0.049 nan 8.270 nan 0.000 0.505 18 F N 0.877 120.822 119.950 -0.008 0.000 2.440 18 F HA 0.169 4.695 4.527 -0.002 0.000 0.323 18 F C 0.893 176.686 175.800 -0.012 0.000 1.192 18 F CA -0.207 57.788 58.000 -0.010 0.000 1.252 18 F CB 0.500 39.495 39.000 -0.008 0.000 1.214 18 F HN 0.132 nan 8.300 nan 0.000 0.578 19 L N 1.470 122.808 121.223 0.191 0.000 2.452 19 L HA 0.259 4.598 4.340 -0.002 0.000 0.267 19 L C 0.353 177.278 176.870 0.093 0.000 1.188 19 L CA -0.050 54.846 54.840 0.094 0.000 0.821 19 L CB 0.590 42.683 42.059 0.058 0.000 1.102 19 L HN 0.756 nan 8.230 nan 0.000 0.470 20 S N -0.923 114.808 115.700 0.050 0.000 2.851 20 S HA 0.251 4.720 4.470 -0.002 0.000 0.317 20 S C 0.788 175.399 174.600 0.019 0.000 1.144 20 S CA -0.032 58.190 58.200 0.037 0.000 0.862 20 S CB 1.259 64.481 63.200 0.038 0.000 1.259 20 S HN 0.633 nan 8.310 nan 0.000 0.564 21 S N -0.059 115.654 115.700 0.023 0.000 2.469 21 S HA -0.086 4.383 4.470 -0.002 0.000 0.238 21 S C 1.464 176.084 174.600 0.032 0.000 0.998 21 S CA 1.751 59.969 58.200 0.030 0.000 0.957 21 S CB -1.326 61.901 63.200 0.046 0.000 0.764 21 S HN 0.723 nan 8.310 nan 0.000 0.514 22 T N 1.976 116.545 114.554 0.025 0.000 2.732 22 T HA 0.014 4.363 4.350 -0.002 0.000 0.261 22 T C 1.665 176.370 174.700 0.008 0.000 1.040 22 T CA 1.706 63.819 62.100 0.023 0.000 1.145 22 T CB -0.408 68.471 68.868 0.019 0.000 0.866 22 T HN 0.523 nan 8.240 nan 0.000 0.427 23 E N 0.836 121.033 120.200 -0.004 0.000 2.153 23 E HA 0.029 4.378 4.350 -0.002 0.000 0.194 23 E C 2.046 178.612 176.600 -0.057 0.000 0.988 23 E CA 0.608 56.993 56.400 -0.024 0.000 0.811 23 E CB -0.316 29.373 29.700 -0.018 0.000 0.746 23 E HN 0.467 nan 8.360 nan 0.000 0.466 24 I N 0.557 121.084 120.570 -0.071 0.000 2.286 24 I HA -0.318 3.851 4.170 -0.002 0.000 0.248 24 I C 2.213 178.197 176.117 -0.222 0.000 1.115 24 I CA 1.212 62.401 61.300 -0.185 0.000 1.392 24 I CB -0.198 37.697 38.000 -0.176 0.000 1.065 24 I HN 0.184 nan 8.210 nan 0.000 0.418 25 Q N -0.008 119.783 119.800 -0.014 0.000 2.119 25 Q HA -0.143 4.196 4.340 -0.002 0.000 0.201 25 Q C 2.388 178.438 176.000 0.084 0.000 0.972 25 Q CA 1.208 57.095 55.803 0.141 0.000 0.847 25 Q CB 0.057 28.878 28.738 0.138 0.000 0.903 25 Q HN 0.331 nan 8.270 nan 0.000 0.433 26 V N 0.600 120.517 119.914 0.004 0.000 2.392 26 V HA -0.297 3.822 4.120 -0.002 0.000 0.249 26 V C 2.113 178.161 176.094 -0.076 0.000 1.059 26 V CA 1.871 64.155 62.300 -0.026 0.000 1.051 26 V CB -0.765 31.031 31.823 -0.045 0.000 0.658 26 V HN 0.423 nan 8.190 nan 0.000 0.455 27 A N -0.928 121.822 122.820 -0.118 0.000 1.929 27 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 27 A C 1.999 179.560 177.584 -0.037 0.000 1.176 27 A CA 1.260 53.176 52.037 -0.201 0.000 0.628 27 A CB -0.578 18.358 19.000 -0.105 0.000 0.816 27 A HN 0.432 nan 8.150 nan 0.000 0.444 28 F N 0.672 120.682 119.950 0.101 0.000 2.134 28 F HA -0.046 4.479 4.527 -0.002 0.000 0.299 28 F C 2.603 178.448 175.800 0.074 0.000 1.097 28 F CA 0.746 58.835 58.000 0.148 0.000 1.264 28 F CB -1.137 37.919 39.000 0.094 0.000 1.001 28 F HN 0.265 nan 8.300 nan 0.000 0.479 29 G N -0.785 108.133 108.800 0.196 0.000 2.418 29 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.217 29 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.217 29 G C 1.775 176.680 174.900 0.008 0.000 1.158 29 G CA 0.905 46.056 45.100 0.085 0.000 0.771 29 G HN 0.215 nan 8.290 nan 0.000 0.545 30 R N 0.058 120.485 120.500 -0.121 0.000 2.096 30 R HA 0.023 4.362 4.340 -0.002 0.000 0.235 30 R C 2.076 178.245 176.300 -0.218 0.000 1.127 30 R CA 1.239 57.187 56.100 -0.252 0.000 0.968 30 R CB -0.785 29.224 30.300 -0.486 0.000 0.861 30 R HN 0.341 nan 8.270 nan 0.000 0.440 31 F N 0.559 120.554 119.950 0.074 0.000 2.367 31 F HA 0.163 4.689 4.527 -0.002 0.000 0.298 31 F C 2.400 178.245 175.800 0.075 0.000 1.094 31 F CA 0.945 58.992 58.000 0.077 0.000 1.409 31 F CB -0.526 38.536 39.000 0.104 0.000 1.064 31 F HN 0.061 nan 8.300 nan 0.000 0.528 32 R N 0.676 121.312 120.500 0.226 0.000 2.092 32 R HA -0.188 4.151 4.340 -0.002 0.000 0.231 32 R C 2.009 178.365 176.300 0.093 0.000 1.119 32 R CA 1.607 57.790 56.100 0.139 0.000 0.970 32 R CB -0.270 30.090 30.300 0.099 0.000 0.864 32 R HN 0.292 nan 8.270 nan 0.000 0.440 33 Q N 0.044 119.888 119.800 0.074 0.000 2.212 33 Q HA 0.115 4.454 4.340 -0.002 0.000 0.199 33 Q C 1.783 177.817 176.000 0.058 0.000 0.950 33 Q CA 1.394 57.225 55.803 0.048 0.000 0.863 33 Q CB -0.038 28.714 28.738 0.023 0.000 0.944 33 Q HN 0.379 nan 8.270 nan 0.000 0.465 34 A N 0.859 123.726 122.820 0.078 0.000 2.032 34 A HA -0.244 4.075 4.320 -0.002 0.000 0.221 34 A C 1.827 179.464 177.584 0.089 0.000 1.165 34 A CA 1.655 53.746 52.037 0.091 0.000 0.645 34 A CB -0.434 18.654 19.000 0.146 0.000 0.807 34 A HN 0.394 nan 8.150 nan 0.000 0.453 35 K N -0.451 120.002 120.400 0.088 0.000 2.057 35 K HA -0.078 4.241 4.320 -0.002 0.000 0.207 35 K C 2.273 178.903 176.600 0.050 0.000 1.049 35 K CA 1.258 57.586 56.287 0.067 0.000 0.931 35 K CB -0.287 32.249 32.500 0.061 0.000 0.714 35 K HN 0.459 nan 8.250 nan 0.000 0.440 36 A N 1.041 123.887 122.820 0.044 0.000 1.930 36 A HA 0.020 4.339 4.320 -0.002 0.000 0.215 36 A C 2.397 180.002 177.584 0.034 0.000 1.176 36 A CA 1.434 53.489 52.037 0.031 0.000 0.632 36 A CB -0.809 18.203 19.000 0.020 0.000 0.819 36 A HN 0.394 nan 8.150 nan 0.000 0.445 37 G N -0.071 108.758 108.800 0.048 0.000 2.408 37 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.217 37 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.217 37 G C 1.480 176.417 174.900 0.061 0.000 1.150 37 G CA 0.985 46.123 45.100 0.063 0.000 0.776 37 G HN 0.420 nan 8.290 nan 0.000 0.542 38 L N -0.231 121.026 121.223 0.058 0.000 2.217 38 L HA 0.099 4.438 4.340 -0.002 0.000 0.211 38 L C 2.662 179.560 176.870 0.046 0.000 1.107 38 L CA 0.652 55.526 54.840 0.056 0.000 0.783 38 L CB -0.073 42.020 42.059 0.057 0.000 0.919 38 L HN 0.129 nan 8.230 nan 0.000 0.442 39 E N 0.390 120.614 120.200 0.039 0.000 2.112 39 E HA -0.095 4.254 4.350 -0.002 0.000 0.190 39 E C 2.211 178.826 176.600 0.024 0.000 0.979 39 E CA 1.188 57.606 56.400 0.030 0.000 0.814 39 E CB -0.045 29.670 29.700 0.025 0.000 0.762 39 E HN 0.349 nan 8.360 nan 0.000 0.460 40 A N 0.647 123.479 122.820 0.020 0.000 1.898 40 A HA -0.047 4.272 4.320 -0.002 0.000 0.216 40 A C 2.380 179.975 177.584 0.019 0.000 1.181 40 A CA 1.867 53.905 52.037 0.003 0.000 0.620 40 A CB -0.875 18.119 19.000 -0.010 0.000 0.819 40 A HN 0.312 nan 8.150 nan 0.000 0.442 41 A N -0.419 122.427 122.820 0.042 0.000 1.933 41 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 41 A C 2.136 179.750 177.584 0.050 0.000 1.175 41 A CA 1.818 53.889 52.037 0.056 0.000 0.628 41 A CB -0.403 18.642 19.000 0.075 0.000 0.814 41 A HN 0.512 nan 8.150 nan 0.000 0.444 42 K N -0.528 119.898 120.400 0.044 0.000 2.002 42 K HA -0.091 4.228 4.320 -0.002 0.000 0.209 42 K C 2.403 179.025 176.600 0.037 0.000 1.048 42 K CA 1.153 57.464 56.287 0.041 0.000 0.930 42 K CB -0.326 32.196 32.500 0.036 0.000 0.714 42 K HN 0.439 nan 8.250 nan 0.000 0.438 43 A N 1.523 124.361 122.820 0.031 0.000 1.858 43 A HA -0.161 4.158 4.320 -0.002 0.000 0.216 43 A C 2.158 179.765 177.584 0.038 0.000 1.190 43 A CA 1.326 53.382 52.037 0.031 0.000 0.617 43 A CB -0.802 18.212 19.000 0.023 0.000 0.827 43 A HN 0.201 nan 8.150 nan 0.000 0.443 44 L N -0.562 120.682 121.223 0.036 0.000 2.042 44 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 44 L C 2.755 179.655 176.870 0.051 0.000 1.076 44 L CA 1.844 56.713 54.840 0.048 0.000 0.749 44 L CB -0.879 41.205 42.059 0.042 0.000 0.893 44 L HN 0.379 nan 8.230 nan 0.000 0.432 45 T N -1.431 113.150 114.554 0.046 0.000 2.833 45 T HA -0.147 4.201 4.350 -0.002 0.000 0.269 45 T C 2.135 176.861 174.700 0.043 0.000 1.054 45 T CA 1.487 63.614 62.100 0.045 0.000 1.135 45 T CB -0.034 68.863 68.868 0.048 0.000 0.869 45 T HN 0.257 nan 8.240 nan 0.000 0.466 46 S N 0.955 116.680 115.700 0.041 0.000 2.387 46 S HA 0.014 4.483 4.470 -0.002 0.000 0.226 46 S C 1.735 176.360 174.600 0.041 0.000 1.026 46 S CA 0.782 59.005 58.200 0.038 0.000 0.972 46 S CB -0.038 63.183 63.200 0.035 0.000 0.814 46 S HN 0.525 nan 8.310 nan 0.000 0.477 47 K N 1.324 121.753 120.400 0.048 0.000 2.437 47 K HA 0.350 4.669 4.320 -0.002 0.000 0.198 47 K C 1.768 178.404 176.600 0.061 0.000 1.024 47 K CA 0.299 56.619 56.287 0.055 0.000 1.148 47 K CB 0.084 32.623 32.500 0.064 0.000 0.860 47 K HN 0.248 nan 8.250 nan 0.000 0.515 48 A N 2.587 125.440 122.820 0.055 0.000 1.859 48 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 48 A C 1.639 179.253 177.584 0.050 0.000 1.209 48 A CA 2.041 54.111 52.037 0.055 0.000 0.639 48 A CB -0.457 18.569 19.000 0.044 0.000 0.835 48 A HN 0.214 nan 8.150 nan 0.000 0.450 49 D N 0.005 120.428 120.400 0.039 0.000 2.133 49 D HA -0.127 4.512 4.640 -0.002 0.000 0.195 49 D C 2.401 178.720 176.300 0.033 0.000 0.997 49 D CA 1.854 55.872 54.000 0.029 0.000 0.840 49 D CB -0.456 40.358 40.800 0.023 0.000 0.947 49 D HN 0.535 nan 8.370 nan 0.000 0.452 50 S N 0.463 116.191 115.700 0.046 0.000 2.371 50 S HA -0.040 4.429 4.470 -0.002 0.000 0.224 50 S C 2.324 176.980 174.600 0.092 0.000 1.029 50 S CA 0.356 58.591 58.200 0.058 0.000 0.978 50 S CB -0.367 62.871 63.200 0.063 0.000 0.833 50 S HN 0.210 nan 8.310 nan 0.000 0.466 51 L N 0.891 122.183 121.223 0.114 0.000 2.083 51 L HA -0.053 4.286 4.340 -0.002 0.000 0.209 51 L C 2.342 179.289 176.870 0.129 0.000 1.083 51 L CA 1.157 56.105 54.840 0.181 0.000 0.752 51 L CB -0.539 41.611 42.059 0.153 0.000 0.899 51 L HN 0.287 nan 8.230 nan 0.000 0.433 52 I N -1.225 119.381 120.570 0.060 0.000 2.202 52 I HA -0.252 3.916 4.170 -0.002 0.000 0.242 52 I C 2.597 178.675 176.117 -0.064 0.000 1.091 52 I CA 1.096 62.400 61.300 0.006 0.000 1.368 52 I CB -0.237 37.768 38.000 0.008 0.000 1.058 52 I HN 0.119 nan 8.210 nan 0.000 0.410 53 S N 0.713 116.383 115.700 -0.050 0.000 2.368 53 S HA -0.121 4.348 4.470 -0.002 0.000 0.225 53 S C 2.108 176.605 174.600 -0.172 0.000 1.030 53 S CA 1.429 59.580 58.200 -0.082 0.000 0.999 53 S CB -0.714 62.464 63.200 -0.036 0.000 0.844 53 S HN 0.640 nan 8.310 nan 0.000 0.459 54 G N 1.098 109.796 108.800 -0.170 0.000 2.408 54 G HA2 -0.012 3.946 3.960 -0.002 0.000 0.217 54 G HA3 -0.012 3.946 3.960 -0.002 0.000 0.217 54 G C 1.515 175.784 174.900 -1.051 0.000 1.150 54 G CA 0.875 45.734 45.100 -0.402 0.000 0.776 54 G HN 0.564 nan 8.290 nan 0.000 0.542 55 A N 1.199 123.558 122.820 -0.769 0.000 1.873 55 A HA 0.344 4.663 4.320 -0.002 0.000 0.215 55 A C 2.815 180.074 177.584 -0.542 0.000 1.186 55 A CA 2.083 53.714 52.037 -0.677 0.000 0.616 55 A CB -0.795 18.116 19.000 -0.147 0.000 0.823 55 A HN 0.722 nan 8.150 nan 0.000 0.442 56 A N -1.421 121.121 122.820 -0.462 0.000 1.902 56 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 56 A C 2.139 179.183 177.584 -0.900 0.000 1.181 56 A CA 1.818 53.472 52.037 -0.638 0.000 0.623 56 A CB -0.467 18.276 19.000 -0.429 0.000 0.818 56 A HN 0.427 nan 8.150 nan 0.000 0.443 57 Q N -0.462 119.018 119.800 -0.534 0.000 2.084 57 Q HA -0.071 4.268 4.340 -0.002 0.000 0.202 57 Q C 2.363 178.154 176.000 -0.347 0.000 0.978 57 Q CA 1.688 57.294 55.803 -0.329 0.000 0.844 57 Q CB -0.799 27.818 28.738 -0.202 0.000 0.898 57 Q HN 0.637 nan 8.270 nan 0.000 0.426 58 A N -0.302 122.248 122.820 -0.450 0.000 1.972 58 A HA -0.104 4.214 4.320 -0.002 0.000 0.219 58 A C 2.359 179.786 177.584 -0.261 0.000 1.169 58 A CA 1.402 53.248 52.037 -0.319 0.000 0.635 58 A CB -0.455 18.338 19.000 -0.345 0.000 0.810 58 A HN 0.217 nan 8.150 nan 0.000 0.446 59 V N -1.158 118.541 119.914 -0.358 0.000 2.270 59 V HA -0.244 3.875 4.120 -0.002 0.000 0.245 59 V C 2.381 178.383 176.094 -0.153 0.000 1.043 59 V CA 1.821 63.983 62.300 -0.231 0.000 1.014 59 V CB -1.159 30.436 31.823 -0.380 0.000 0.645 59 V HN 0.637 nan 8.190 nan 0.000 0.447 60 Y N 0.864 121.059 120.300 -0.174 0.000 2.207 60 Y HA -0.218 4.332 4.550 -0.001 0.000 0.287 60 Y C 2.449 178.246 175.900 -0.171 0.000 1.156 60 Y CA 1.397 59.380 58.100 -0.194 0.000 1.182 60 Y CB -1.333 37.015 38.460 -0.186 0.000 0.979 60 Y HN 0.390 nan 8.280 nan 0.000 0.521 61 N N 0.571 119.252 118.700 -0.031 0.000 2.188 61 N HA -0.191 4.548 4.740 -0.002 0.000 0.184 61 N C 1.800 177.223 175.510 -0.146 0.000 1.018 61 N CA 1.449 54.454 53.050 -0.075 0.000 0.858 61 N CB -0.092 38.344 38.487 -0.086 0.000 0.989 61 N HN 0.216 nan 8.380 nan 0.000 0.426 62 K N -0.961 119.282 120.400 -0.261 0.000 2.116 62 K HA 0.053 4.372 4.320 -0.002 0.000 0.203 62 K C -0.489 175.729 176.600 -0.636 0.000 1.052 62 K CA 0.968 56.945 56.287 -0.516 0.000 0.952 62 K CB 0.017 32.053 32.500 -0.774 0.000 0.729 62 K HN 0.146 nan 8.250 nan 0.000 0.446 63 F N 0.678 120.577 119.950 -0.085 0.000 2.449 63 F HA 0.370 4.896 4.527 -0.002 0.000 0.329 63 F C -2.123 173.452 175.800 -0.375 0.000 1.245 63 F CA -2.633 55.242 58.000 -0.208 0.000 1.193 63 F CB 1.513 40.299 39.000 -0.357 0.000 1.425 63 F HN -0.035 nan 8.300 nan 0.000 0.544 64 P HA -0.231 nan 4.420 nan 0.000 0.219 64 P C 1.555 178.785 177.300 -0.115 0.000 1.146 64 P CA 1.478 64.536 63.100 -0.070 0.000 0.808 64 P CB -0.249 31.447 31.700 -0.006 0.000 0.779 65 Y N -0.532 119.758 120.300 -0.016 0.000 2.403 65 Y HA -0.148 4.400 4.550 -0.002 0.000 0.291 65 Y C 1.998 177.761 175.900 -0.228 0.000 1.143 65 Y CA 1.394 59.429 58.100 -0.107 0.000 1.257 65 Y CB -2.450 35.969 38.460 -0.068 0.000 0.984 65 Y HN -0.028 nan 8.280 nan 0.000 0.550 66 T N -2.382 111.756 114.554 -0.693 0.000 2.915 66 T HA -0.174 4.175 4.350 -0.002 0.000 0.269 66 T C 1.576 176.072 174.700 -0.339 0.000 1.071 66 T CA 1.482 63.267 62.100 -0.525 0.000 1.132 66 T CB -1.058 67.377 68.868 -0.722 0.000 0.878 66 T HN 0.623 nan 8.240 nan 0.000 0.479 67 T N -2.049 112.298 114.554 -0.345 0.000 3.107 67 T HA 0.197 4.545 4.350 -0.002 0.000 0.249 67 T C 1.723 176.287 174.700 -0.225 0.000 1.096 67 T CA 0.125 62.015 62.100 -0.351 0.000 1.012 67 T CB 0.217 68.831 68.868 -0.424 0.000 0.977 67 T HN 0.434 nan 8.240 nan 0.000 0.527 68 Q N 0.425 120.109 119.800 -0.193 0.000 2.581 68 Q HA 0.317 4.655 4.340 -0.002 0.000 0.222 68 Q C 0.678 176.591 176.000 -0.145 0.000 0.904 68 Q CA -0.042 55.679 55.803 -0.136 0.000 0.923 68 Q CB 0.149 28.833 28.738 -0.090 0.000 1.117 68 Q HN 0.490 nan 8.270 nan 0.000 0.618 69 M N 3.002 122.453 119.600 -0.249 0.000 2.248 69 M HA -0.052 4.427 4.480 -0.002 0.000 0.343 69 M C -0.126 176.099 176.300 -0.125 0.000 1.243 69 M CA 0.481 55.593 55.300 -0.314 0.000 1.025 69 M CB 0.577 32.707 32.600 -0.784 0.000 1.759 69 M HN 0.092 nan 8.290 nan 0.000 0.452 70 Q N 2.125 121.932 119.800 0.012 0.000 2.327 70 Q HA 0.660 4.999 4.340 -0.002 0.000 0.254 70 Q C 0.047 176.213 176.000 0.276 0.000 0.952 70 Q CA 0.056 55.926 55.803 0.112 0.000 0.884 70 Q CB 1.438 30.219 28.738 0.071 0.000 1.224 70 Q HN 0.918 nan 8.270 nan 0.000 0.422 71 G N 2.264 111.224 108.800 0.267 0.000 2.306 71 G HA2 0.054 4.013 3.960 -0.002 0.000 0.340 71 G HA3 0.054 4.013 3.960 -0.002 0.000 0.340 71 G C -2.440 172.565 174.900 0.176 0.000 1.630 71 G CA -0.727 44.530 45.100 0.262 0.000 0.937 71 G HN 0.345 nan 8.290 nan 0.000 0.693 72 P HA -0.055 nan 4.420 nan 0.000 0.223 72 P C 1.256 178.590 177.300 0.056 0.000 1.151 72 P CA 1.118 64.268 63.100 0.083 0.000 0.787 72 P CB 0.076 31.835 31.700 0.097 0.000 0.788 73 N N -1.355 117.325 118.700 -0.033 0.000 2.461 73 N HA -0.085 4.654 4.740 -0.002 0.000 0.188 73 N C 0.277 175.689 175.510 -0.165 0.000 1.134 73 N CA 0.341 53.343 53.050 -0.081 0.000 0.878 73 N CB -0.693 37.705 38.487 -0.149 0.000 0.972 73 N HN 0.183 nan 8.380 nan 0.000 0.456 74 Y N 0.084 120.446 120.300 0.104 0.000 2.618 74 Y HA 0.635 5.184 4.550 -0.001 0.000 0.326 74 Y C 0.761 176.613 175.900 -0.079 0.000 1.168 74 Y CA -1.400 56.687 58.100 -0.022 0.000 1.269 74 Y CB 0.964 39.420 38.460 -0.006 0.000 1.388 74 Y HN 0.015 nan 8.280 nan 0.000 0.528 75 A N -0.137 122.702 122.820 0.031 0.000 2.827 75 A HA 0.581 4.900 4.320 -0.002 0.000 0.300 75 A C 1.204 178.691 177.584 -0.161 0.000 1.237 75 A CA 0.282 52.262 52.037 -0.096 0.000 0.964 75 A CB -1.041 17.854 19.000 -0.176 0.000 1.143 75 A HN 0.766 nan 8.150 nan 0.000 0.554 76 A N 0.296 123.072 122.820 -0.073 0.000 2.014 76 A HA 0.159 4.478 4.320 -0.002 0.000 0.218 76 A C 0.958 178.488 177.584 -0.089 0.000 1.163 76 A CA 1.276 53.253 52.037 -0.100 0.000 0.652 76 A CB -0.200 18.770 19.000 -0.049 0.000 0.808 76 A HN 0.628 nan 8.150 nan 0.000 0.449 77 D N -2.963 117.402 120.400 -0.058 0.000 2.506 77 D HA 0.354 4.993 4.640 -0.002 0.000 0.254 77 D C 0.646 176.912 176.300 -0.057 0.000 1.089 77 D CA -0.641 53.330 54.000 -0.049 0.000 1.050 77 D CB 0.368 41.156 40.800 -0.019 0.000 1.221 77 D HN -0.097 nan 8.370 nan 0.000 0.589 78 Q N -0.266 119.508 119.800 -0.044 0.000 2.124 78 Q HA -0.137 4.202 4.340 -0.002 0.000 0.202 78 Q C 2.011 177.995 176.000 -0.028 0.000 0.977 78 Q CA 1.695 57.474 55.803 -0.040 0.000 0.850 78 Q CB -0.141 28.579 28.738 -0.029 0.000 0.901 78 Q HN 0.535 nan 8.270 nan 0.000 0.429 79 R N -0.813 119.676 120.500 -0.018 0.000 2.080 79 R HA -0.140 4.199 4.340 -0.002 0.000 0.236 79 R C 2.067 178.361 176.300 -0.009 0.000 1.137 79 R CA 1.770 57.865 56.100 -0.009 0.000 0.943 79 R CB -0.930 29.371 30.300 0.001 0.000 0.846 79 R HN 0.446 nan 8.270 nan 0.000 0.431 80 G N 0.797 109.593 108.800 -0.007 0.000 2.422 80 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.218 80 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.218 80 G C 1.411 176.305 174.900 -0.011 0.000 1.146 80 G CA 0.712 45.811 45.100 -0.003 0.000 0.769 80 G HN 0.346 nan 8.290 nan 0.000 0.547 81 K N 0.081 120.462 120.400 -0.031 0.000 2.097 81 K HA -0.038 4.281 4.320 -0.002 0.000 0.205 81 K C 2.046 178.655 176.600 0.015 0.000 1.050 81 K CA 1.205 57.489 56.287 -0.006 0.000 0.938 81 K CB -0.009 32.457 32.500 -0.058 0.000 0.718 81 K HN 0.110 nan 8.250 nan 0.000 0.442 82 D N 0.614 121.008 120.400 -0.009 0.000 2.149 82 D HA -0.096 4.543 4.640 -0.002 0.000 0.201 82 D C 1.729 178.010 176.300 -0.031 0.000 0.972 82 D CA 0.962 54.950 54.000 -0.019 0.000 0.835 82 D CB 0.121 40.908 40.800 -0.022 0.000 0.966 82 D HN 0.035 nan 8.370 nan 0.000 0.476 83 K N 0.382 120.769 120.400 -0.022 0.000 2.057 83 K HA -0.101 4.218 4.320 -0.002 0.000 0.207 83 K C 2.307 178.899 176.600 -0.013 0.000 1.049 83 K CA 0.452 56.724 56.287 -0.026 0.000 0.931 83 K CB -0.808 31.688 32.500 -0.007 0.000 0.714 83 K HN 0.216 nan 8.250 nan 0.000 0.440 84 C N 1.058 120.365 119.300 0.011 0.000 2.432 84 C HA -0.032 4.427 4.460 -0.002 0.000 0.277 84 C C 2.885 177.862 174.990 -0.021 0.000 1.249 84 C CA 1.206 60.232 59.018 0.013 0.000 1.725 84 C CB -0.900 26.852 27.740 0.019 0.000 2.028 84 C HN 0.531 nan 8.230 nan 0.000 0.477 85 A N 0.307 123.108 122.820 -0.031 0.000 1.969 85 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 85 A C 2.404 179.936 177.584 -0.087 0.000 1.169 85 A CA 1.613 53.617 52.037 -0.054 0.000 0.635 85 A CB -0.770 18.208 19.000 -0.037 0.000 0.810 85 A HN 0.749 nan 8.150 nan 0.000 0.445 86 R N -0.239 120.179 120.500 -0.137 0.000 2.075 86 R HA -0.168 4.171 4.340 -0.002 0.000 0.232 86 R C 1.220 177.225 176.300 -0.491 0.000 1.126 86 R CA 1.909 57.821 56.100 -0.314 0.000 0.963 86 R CB -0.392 29.713 30.300 -0.325 0.000 0.858 86 R HN 0.398 nan 8.270 nan 0.000 0.435 87 D N 0.537 120.814 120.400 -0.205 0.000 2.117 87 D HA -0.117 4.522 4.640 -0.002 0.000 0.197 87 D C 1.926 178.406 176.300 0.300 0.000 0.987 87 D CA 1.234 55.273 54.000 0.065 0.000 0.829 87 D CB -0.117 40.922 40.800 0.398 0.000 0.961 87 D HN 0.316 nan 8.370 nan 0.000 0.460 88 I N 0.529 121.223 120.570 0.206 0.000 2.315 88 I HA -0.132 4.037 4.170 -0.002 0.000 0.248 88 I C 2.473 178.706 176.117 0.193 0.000 1.117 88 I CA 1.205 62.635 61.300 0.217 0.000 1.404 88 I CB -0.425 37.601 38.000 0.042 0.000 1.071 88 I HN 0.021 nan 8.210 nan 0.000 0.419 89 G N 0.070 108.910 108.800 0.065 0.000 2.432 89 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.219 89 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.219 89 G C 1.487 176.484 174.900 0.161 0.000 1.135 89 G CA 0.514 45.651 45.100 0.061 0.000 0.767 89 G HN 0.210 nan 8.290 nan 0.000 0.550 90 Y N 0.013 120.361 120.300 0.081 0.000 2.114 90 Y HA -0.069 4.481 4.550 -0.001 0.000 0.284 90 Y C 2.627 178.520 175.900 -0.012 0.000 1.143 90 Y CA 0.318 58.416 58.100 -0.003 0.000 1.135 90 Y CB -1.198 37.242 38.460 -0.033 0.000 0.980 90 Y HN 0.278 nan 8.280 nan 0.000 0.499 91 Y N -0.849 119.576 120.300 0.208 0.000 2.128 91 Y HA -0.263 4.286 4.550 -0.002 0.000 0.284 91 Y C 2.507 178.459 175.900 0.087 0.000 1.154 91 Y CA 1.519 59.702 58.100 0.138 0.000 1.149 91 Y CB -0.838 37.720 38.460 0.164 0.000 0.976 91 Y HN 0.082 nan 8.280 nan 0.000 0.505 92 L N 0.456 121.826 121.223 0.246 0.000 2.083 92 L HA -0.179 4.160 4.340 -0.002 0.000 0.209 92 L C 2.442 179.326 176.870 0.023 0.000 1.083 92 L CA 1.713 56.635 54.840 0.137 0.000 0.752 92 L CB -0.633 41.498 42.059 0.120 0.000 0.899 92 L HN 0.101 nan 8.230 nan 0.000 0.433 93 R N -1.470 119.006 120.500 -0.041 0.000 2.075 93 R HA -0.142 4.197 4.340 -0.002 0.000 0.232 93 R C 2.075 178.062 176.300 -0.522 0.000 1.126 93 R CA 1.532 57.467 56.100 -0.275 0.000 0.963 93 R CB -0.098 30.044 30.300 -0.264 0.000 0.858 93 R HN 0.273 nan 8.270 nan 0.000 0.435 94 M N -0.037 119.395 119.600 -0.280 0.000 2.159 94 M HA -0.105 4.373 4.480 -0.002 0.000 0.263 94 M C 2.216 178.472 176.300 -0.075 0.000 1.063 94 M CA 1.140 56.336 55.300 -0.173 0.000 1.110 94 M CB -0.618 31.951 32.600 -0.053 0.000 1.374 94 M HN 0.065 nan 8.290 nan 0.000 0.411 95 V N 0.636 120.544 119.914 -0.010 0.000 2.358 95 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 95 V C 2.671 178.781 176.094 0.026 0.000 1.047 95 V CA 2.228 64.558 62.300 0.050 0.000 1.035 95 V CB -1.377 30.533 31.823 0.144 0.000 0.658 95 V HN 0.620 nan 8.190 nan 0.000 0.452 96 T N -2.522 112.031 114.554 -0.002 0.000 2.867 96 T HA -0.215 4.134 4.350 -0.002 0.000 0.268 96 T C 1.885 176.669 174.700 0.139 0.000 1.057 96 T CA 1.349 63.478 62.100 0.050 0.000 1.136 96 T CB -0.471 68.416 68.868 0.032 0.000 0.874 96 T HN 0.377 nan 8.240 nan 0.000 0.466 97 Y N 1.165 121.455 120.300 -0.017 0.000 2.181 97 Y HA 0.035 4.584 4.550 -0.002 0.000 0.288 97 Y C 3.202 179.027 175.900 -0.126 0.000 1.146 97 Y CA -0.759 57.319 58.100 -0.038 0.000 1.164 97 Y CB -1.387 37.070 38.460 -0.003 0.000 0.982 97 Y HN 0.351 nan 8.280 nan 0.000 0.515 98 C N -0.238 119.014 119.300 -0.080 0.000 2.429 98 C HA -0.171 4.288 4.460 -0.002 0.000 0.277 98 C C 2.919 177.712 174.990 -0.329 0.000 1.262 98 C CA 0.707 59.447 59.018 -0.464 0.000 1.733 98 C CB -1.472 25.598 27.740 -1.117 0.000 2.010 98 C HN 0.459 nan 8.230 nan 0.000 0.483 99 L N 0.074 121.262 121.223 -0.059 0.000 2.093 99 L HA -0.116 4.223 4.340 -0.002 0.000 0.208 99 L C 2.353 179.269 176.870 0.076 0.000 1.085 99 L CA 1.433 56.358 54.840 0.140 0.000 0.755 99 L CB -0.435 41.718 42.059 0.156 0.000 0.904 99 L HN 0.324 nan 8.230 nan 0.000 0.435 100 I N -0.327 120.276 120.570 0.055 0.000 2.252 100 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 100 I C 2.560 178.681 176.117 0.008 0.000 1.102 100 I CA 1.252 62.580 61.300 0.045 0.000 1.385 100 I CB -0.268 37.768 38.000 0.060 0.000 1.064 100 I HN 0.171 nan 8.210 nan 0.000 0.414 101 A N -0.148 122.654 122.820 -0.029 0.000 2.132 101 A HA 0.278 4.597 4.320 -0.002 0.000 0.213 101 A C 1.891 179.439 177.584 -0.060 0.000 1.154 101 A CA 0.806 52.806 52.037 -0.062 0.000 0.753 101 A CB -0.500 18.440 19.000 -0.099 0.000 0.826 101 A HN 0.535 nan 8.150 nan 0.000 0.469 102 G N -2.244 106.539 108.800 -0.028 0.000 2.147 102 G HA2 0.192 4.151 3.960 -0.002 0.000 0.244 102 G HA3 0.192 4.151 3.960 -0.002 0.000 0.244 102 G C 0.571 175.491 174.900 0.032 0.000 1.005 102 G CA 0.437 45.553 45.100 0.028 0.000 0.713 102 G HN 1.784 nan 8.290 nan 0.000 0.515 103 G N -2.435 106.322 108.800 -0.072 0.000 2.608 103 G HA2 0.706 4.665 3.960 -0.002 0.000 0.291 103 G HA3 0.706 4.665 3.960 -0.002 0.000 0.291 103 G C 0.612 175.321 174.900 -0.318 0.000 1.425 103 G CA 0.798 45.839 45.100 -0.098 0.000 0.787 103 G HN 1.224 nan 8.290 nan 0.000 0.484 104 T N -2.147 112.234 114.554 -0.287 0.000 3.113 104 T HA 0.167 4.516 4.350 -0.002 0.000 0.256 104 T C 2.330 176.873 174.700 -0.261 0.000 1.131 104 T CA 1.596 63.456 62.100 -0.399 0.000 1.074 104 T CB -0.079 68.402 68.868 -0.644 0.000 0.944 104 T HN 1.102 nan 8.240 nan 0.000 0.516 105 G N 2.996 111.666 108.800 -0.217 0.000 2.599 105 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.219 105 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.219 105 G C -0.509 174.231 174.900 -0.266 0.000 1.193 105 G CA 1.108 46.088 45.100 -0.200 0.000 0.778 105 G HN 0.480 nan 8.290 nan 0.000 0.589 106 P HA -0.124 nan 4.420 nan 0.000 0.216 106 P C 2.082 179.227 177.300 -0.257 0.000 1.153 106 P CA 1.330 64.235 63.100 -0.326 0.000 0.858 106 P CB -0.160 31.513 31.700 -0.046 0.000 0.789 107 M N -0.820 118.707 119.600 -0.120 0.000 2.132 107 M HA -0.154 4.325 4.480 -0.002 0.000 0.263 107 M C 1.384 177.665 176.300 -0.031 0.000 1.065 107 M CA 1.845 57.126 55.300 -0.032 0.000 1.122 107 M CB -0.467 32.156 32.600 0.039 0.000 1.365 107 M HN -0.176 nan 8.290 nan 0.000 0.411 108 D N 0.178 120.559 120.400 -0.032 0.000 2.104 108 D HA -0.192 4.447 4.640 -0.002 0.000 0.194 108 D C 1.883 178.130 176.300 -0.088 0.000 0.994 108 D CA 1.357 55.353 54.000 -0.006 0.000 0.830 108 D CB -0.325 40.473 40.800 -0.004 0.000 0.959 108 D HN 0.316 nan 8.370 nan 0.000 0.452 109 E N -0.080 119.985 120.200 -0.225 0.000 2.017 109 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 109 E C 1.869 178.388 176.600 -0.135 0.000 0.997 109 E CA 1.107 57.327 56.400 -0.301 0.000 0.804 109 E CB -0.334 28.957 29.700 -0.681 0.000 0.757 109 E HN 0.409 nan 8.360 nan 0.000 0.448 110 Y N -1.143 119.127 120.300 -0.049 0.000 2.500 110 Y HA 0.285 4.834 4.550 -0.002 0.000 0.270 110 Y C 1.915 177.738 175.900 -0.129 0.000 1.134 110 Y CA 0.105 58.155 58.100 -0.082 0.000 1.293 110 Y CB 0.065 38.483 38.460 -0.069 0.000 1.063 110 Y HN 0.042 nan 8.280 nan 0.000 0.534 111 L N -2.260 118.965 121.223 0.004 0.000 2.658 111 L HA 0.152 4.491 4.340 -0.002 0.000 0.222 111 L C 1.628 178.441 176.870 -0.094 0.000 1.033 111 L CA 0.301 55.080 54.840 -0.102 0.000 0.949 111 L CB -0.010 41.921 42.059 -0.213 0.000 1.698 111 L HN -0.187 nan 8.230 nan 0.000 0.498 112 I N 1.734 122.275 120.570 -0.049 0.000 2.202 112 I HA -0.056 4.112 4.170 -0.002 0.000 0.242 112 I C 1.495 177.596 176.117 -0.027 0.000 1.091 112 I CA 1.011 62.294 61.300 -0.029 0.000 1.368 112 I CB -1.457 36.550 38.000 0.012 0.000 1.058 112 I HN 0.259 nan 8.210 nan 0.000 0.410 113 A N 0.769 123.577 122.820 -0.019 0.000 2.505 113 A HA 0.401 4.720 4.320 -0.002 0.000 0.271 113 A C 1.419 178.995 177.584 -0.014 0.000 1.112 113 A CA 0.758 52.786 52.037 -0.015 0.000 0.781 113 A CB -0.652 18.341 19.000 -0.013 0.000 1.059 113 A HN 0.798 nan 8.150 nan 0.000 0.508 114 G N 2.085 110.878 108.800 -0.012 0.000 2.175 114 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.244 114 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.244 114 G C 0.868 175.764 174.900 -0.007 0.000 0.982 114 G CA 0.523 45.620 45.100 -0.005 0.000 0.641 114 G HN 1.095 nan 8.290 nan 0.000 0.527 115 I N 1.530 122.087 120.570 -0.022 0.000 2.286 115 I HA 0.006 4.175 4.170 -0.002 0.000 0.248 115 I C 2.141 178.246 176.117 -0.019 0.000 1.115 115 I CA 2.478 63.760 61.300 -0.030 0.000 1.392 115 I CB -0.083 37.888 38.000 -0.048 0.000 1.065 115 I HN 0.215 nan 8.210 nan 0.000 0.418 116 D N 0.324 120.713 120.400 -0.018 0.000 2.117 116 D HA -0.193 4.446 4.640 -0.002 0.000 0.197 116 D C 2.124 178.420 176.300 -0.007 0.000 0.987 116 D CA 1.244 55.233 54.000 -0.018 0.000 0.829 116 D CB -0.219 40.568 40.800 -0.021 0.000 0.961 116 D HN 0.382 nan 8.370 nan 0.000 0.460 117 E N 0.165 120.366 120.200 0.002 0.000 2.110 117 E HA -0.080 4.269 4.350 -0.002 0.000 0.193 117 E C 2.227 178.851 176.600 0.040 0.000 0.988 117 E CA 0.410 56.816 56.400 0.009 0.000 0.804 117 E CB -0.122 29.585 29.700 0.011 0.000 0.745 117 E HN 0.308 nan 8.360 nan 0.000 0.458 118 I N 0.975 121.589 120.570 0.073 0.000 2.202 118 I HA -0.275 3.894 4.170 -0.002 0.000 0.242 118 I C 1.776 178.003 176.117 0.184 0.000 1.091 118 I CA 0.879 62.283 61.300 0.172 0.000 1.368 118 I CB -0.233 37.841 38.000 0.122 0.000 1.058 118 I HN 0.109 nan 8.210 nan 0.000 0.410 119 N N 0.446 119.192 118.700 0.076 0.000 2.223 119 N HA -0.181 4.558 4.740 -0.002 0.000 0.185 119 N C 1.883 177.407 175.510 0.023 0.000 1.016 119 N CA 1.002 54.079 53.050 0.046 0.000 0.863 119 N CB -0.367 38.106 38.487 -0.024 0.000 0.983 119 N HN 0.295 nan 8.380 nan 0.000 0.429 120 R N 0.444 120.946 120.500 0.003 0.000 2.062 120 R HA -0.010 4.329 4.340 -0.002 0.000 0.229 120 R C 1.587 177.861 176.300 -0.043 0.000 1.128 120 R CA 1.380 57.464 56.100 -0.027 0.000 0.960 120 R CB -0.344 29.936 30.300 -0.033 0.000 0.855 120 R HN 0.155 nan 8.270 nan 0.000 0.432 121 T N 0.410 114.930 114.554 -0.057 0.000 2.708 121 T HA -0.119 4.230 4.350 -0.002 0.000 0.266 121 T C 1.175 175.686 174.700 -0.314 0.000 1.037 121 T CA 1.411 63.387 62.100 -0.205 0.000 1.146 121 T CB -0.214 68.483 68.868 -0.286 0.000 0.865 121 T HN 0.171 nan 8.240 nan 0.000 0.435 122 F N 1.136 121.081 119.950 -0.008 0.000 2.732 122 F HA 0.276 4.802 4.527 -0.002 0.000 0.303 122 F C 0.787 176.577 175.800 -0.017 0.000 1.110 122 F CA -0.328 57.672 58.000 0.000 0.000 1.355 122 F CB -0.490 38.526 39.000 0.027 0.000 1.081 122 F HN 0.116 nan 8.300 nan 0.000 0.565 123 E N 1.122 121.363 120.200 0.068 0.000 2.252 123 E HA -0.223 4.126 4.350 -0.002 0.000 0.218 123 E C -0.782 175.797 176.600 -0.035 0.000 1.253 123 E CA 0.049 56.445 56.400 -0.007 0.000 0.705 123 E CB -1.662 28.024 29.700 -0.023 0.000 1.172 123 E HN 0.378 nan 8.360 nan 0.000 0.369 124 L N 0.180 121.380 121.223 -0.038 0.000 2.325 124 L HA 0.448 4.786 4.340 -0.002 0.000 0.278 124 L C 0.561 177.125 176.870 -0.511 0.000 1.023 124 L CA -0.693 54.065 54.840 -0.138 0.000 0.811 124 L CB 1.852 44.049 42.059 0.230 0.000 1.249 124 L HN -0.003 nan 8.230 nan 0.000 0.431 125 S N 2.129 116.995 115.700 -1.389 0.000 2.457 125 S HA 0.377 4.845 4.470 -0.002 0.000 0.289 125 S C -1.735 172.513 174.600 -0.586 0.000 1.163 125 S CA -1.471 56.055 58.200 -1.123 0.000 1.078 125 S CB 1.317 63.505 63.200 -1.687 0.000 0.987 125 S HN 0.366 nan 8.310 nan 0.000 0.482 126 P HA -0.062 nan 4.420 nan 0.000 0.218 126 P C 1.339 178.643 177.300 0.007 0.000 1.148 126 P CA 0.988 64.075 63.100 -0.023 0.000 0.822 126 P CB 0.062 31.734 31.700 -0.048 0.000 0.784 127 S N -1.581 114.037 115.700 -0.135 0.000 2.383 127 S HA -0.169 4.300 4.470 -0.002 0.000 0.229 127 S C 1.549 176.200 174.600 0.085 0.000 1.030 127 S CA 1.015 59.200 58.200 -0.025 0.000 1.002 127 S CB -0.978 62.174 63.200 -0.080 0.000 0.829 127 S HN 0.217 nan 8.310 nan 0.000 0.467 128 W N 1.006 122.164 121.300 -0.238 0.000 2.333 128 W HA -0.052 4.607 4.660 -0.001 0.000 0.316 128 W C 2.060 178.442 176.519 -0.229 0.000 1.215 128 W CA 0.294 57.459 57.345 -0.300 0.000 1.278 128 W CB -1.686 27.490 29.460 -0.473 0.000 1.154 128 W HN 0.403 nan 8.180 nan 0.000 0.486 129 Y N -0.183 120.196 120.300 0.130 0.000 2.242 129 Y HA -0.130 4.419 4.550 -0.002 0.000 0.291 129 Y C 2.509 178.355 175.900 -0.091 0.000 1.137 129 Y CA 1.204 59.260 58.100 -0.073 0.000 1.181 129 Y CB -1.120 37.219 38.460 -0.200 0.000 0.989 129 Y HN -0.166 nan 8.280 nan 0.000 0.527 130 I N -0.215 120.435 120.570 0.133 0.000 2.208 130 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 130 I C 2.438 178.619 176.117 0.106 0.000 1.097 130 I CA 1.502 62.861 61.300 0.098 0.000 1.363 130 I CB -0.194 37.873 38.000 0.110 0.000 1.051 130 I HN 0.156 nan 8.210 nan 0.000 0.413 131 E N 1.272 121.569 120.200 0.161 0.000 2.077 131 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 131 E C 2.126 178.777 176.600 0.084 0.000 0.989 131 E CA 1.724 58.213 56.400 0.147 0.000 0.800 131 E CB -0.230 29.616 29.700 0.243 0.000 0.746 131 E HN 0.429 nan 8.360 nan 0.000 0.452 132 A N 0.353 123.189 122.820 0.028 0.000 1.908 132 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 132 A C 2.336 179.964 177.584 0.073 0.000 1.181 132 A CA 1.593 53.626 52.037 -0.008 0.000 0.627 132 A CB -0.772 18.171 19.000 -0.095 0.000 0.818 132 A HN 0.332 nan 8.150 nan 0.000 0.445 133 L N -1.071 120.177 121.223 0.042 0.000 2.093 133 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 133 L C 2.566 179.491 176.870 0.092 0.000 1.085 133 L CA 1.634 56.517 54.840 0.070 0.000 0.755 133 L CB -0.458 41.630 42.059 0.047 0.000 0.904 133 L HN 0.331 nan 8.230 nan 0.000 0.435 134 K N -0.713 119.738 120.400 0.085 0.000 2.097 134 K HA -0.234 4.085 4.320 -0.002 0.000 0.206 134 K C 2.132 178.760 176.600 0.047 0.000 1.049 134 K CA 1.594 57.918 56.287 0.062 0.000 0.933 134 K CB -0.253 32.285 32.500 0.063 0.000 0.717 134 K HN 0.182 nan 8.250 nan 0.000 0.442 135 Y N 1.267 121.554 120.300 -0.021 0.000 2.181 135 Y HA -0.175 4.374 4.550 -0.001 0.000 0.288 135 Y C 1.759 177.638 175.900 -0.036 0.000 1.146 135 Y CA 1.414 59.491 58.100 -0.038 0.000 1.164 135 Y CB -0.051 38.380 38.460 -0.049 0.000 0.982 135 Y HN -0.059 nan 8.280 nan 0.000 0.515 136 I N 0.137 120.757 120.570 0.083 0.000 2.394 136 I HA -0.284 3.885 4.170 -0.002 0.000 0.251 136 I C 2.322 178.402 176.117 -0.061 0.000 1.136 136 I CA 1.339 62.664 61.300 0.040 0.000 1.425 136 I CB -0.346 37.755 38.000 0.168 0.000 1.079 136 I HN 0.169 nan 8.210 nan 0.000 0.425 137 K N 0.788 121.157 120.400 -0.051 0.000 2.057 137 K HA -0.097 4.221 4.320 -0.002 0.000 0.207 137 K C 2.053 178.417 176.600 -0.394 0.000 1.049 137 K CA 1.502 57.729 56.287 -0.101 0.000 0.931 137 K CB -0.152 32.342 32.500 -0.009 0.000 0.714 137 K HN 0.299 nan 8.250 nan 0.000 0.440 138 A N 0.767 123.383 122.820 -0.339 0.000 2.208 138 A HA 0.012 4.331 4.320 -0.002 0.000 0.209 138 A C 1.100 178.420 177.584 -0.440 0.000 1.161 138 A CA 0.689 52.512 52.037 -0.356 0.000 0.782 138 A CB 0.046 18.888 19.000 -0.262 0.000 0.816 138 A HN 0.251 nan 8.150 nan 0.000 0.477 139 N N -1.067 117.318 118.700 -0.526 0.000 2.143 139 N HA 0.008 4.747 4.740 -0.002 0.000 0.222 139 N C 0.868 176.240 175.510 -0.231 0.000 1.264 139 N CA 0.619 53.421 53.050 -0.413 0.000 0.897 139 N CB 0.109 38.253 38.487 -0.573 0.000 1.092 139 N HN 0.784 nan 8.380 nan 0.000 0.516 140 H N 0.313 119.331 119.070 -0.086 0.000 2.423 140 H HA 0.145 4.700 4.556 -0.002 0.000 0.297 140 H C 1.452 176.767 175.328 -0.022 0.000 1.075 140 H CA 1.281 57.312 56.048 -0.030 0.000 1.342 140 H CB -0.634 29.127 29.762 -0.002 0.000 1.395 140 H HN 0.109 nan 8.280 nan 0.000 0.530 141 G N 0.303 109.200 108.800 0.162 0.000 2.176 141 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.252 141 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.252 141 G C -0.045 174.980 174.900 0.208 0.000 1.024 141 G CA 0.381 45.563 45.100 0.137 0.000 0.755 141 G HN 0.464 nan 8.290 nan 0.000 0.507 142 L N -0.352 121.107 121.223 0.393 0.000 2.468 142 L HA 0.747 5.086 4.340 -0.002 0.000 0.254 142 L C 0.869 177.801 176.870 0.104 0.000 1.171 142 L CA -0.426 54.479 54.840 0.109 0.000 0.809 142 L CB 1.583 43.547 42.059 -0.158 0.000 1.155 142 L HN 0.202 nan 8.230 nan 0.000 0.473 143 S N -1.243 114.483 115.700 0.042 0.000 2.661 143 S HA 0.758 5.227 4.470 -0.002 0.000 0.285 143 S C 0.015 174.625 174.600 0.016 0.000 1.138 143 S CA 0.163 58.385 58.200 0.036 0.000 0.855 143 S CB 1.679 64.897 63.200 0.029 0.000 1.136 143 S HN 1.085 nan 8.310 nan 0.000 0.484 144 G N 2.280 111.089 108.800 0.014 0.000 2.574 144 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.282 144 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.282 144 G C 0.149 175.047 174.900 -0.002 0.000 1.257 144 G CA 0.818 45.921 45.100 0.006 0.000 0.956 144 G HN 0.705 nan 8.290 nan 0.000 0.560 145 D N 0.545 120.942 120.400 -0.006 0.000 2.218 145 D HA 0.088 4.726 4.640 -0.002 0.000 0.204 145 D C 2.715 178.999 176.300 -0.026 0.000 0.976 145 D CA 1.965 55.956 54.000 -0.014 0.000 0.853 145 D CB -0.693 40.103 40.800 -0.007 0.000 0.939 145 D HN 0.792 nan 8.370 nan 0.000 0.481 146 A N 1.028 123.835 122.820 -0.022 0.000 1.902 146 A HA -0.056 4.263 4.320 -0.002 0.000 0.217 146 A C 2.323 179.858 177.584 -0.082 0.000 1.181 146 A CA 2.130 54.144 52.037 -0.038 0.000 0.623 146 A CB -0.647 18.336 19.000 -0.029 0.000 0.818 146 A HN 0.244 nan 8.150 nan 0.000 0.443 147 A N -0.646 122.135 122.820 -0.066 0.000 1.930 147 A HA 0.071 4.390 4.320 -0.002 0.000 0.217 147 A C 2.207 179.763 177.584 -0.046 0.000 1.175 147 A CA 1.629 53.624 52.037 -0.070 0.000 0.627 147 A CB -0.824 18.211 19.000 0.059 0.000 0.815 147 A HN 0.380 nan 8.150 nan 0.000 0.443 148 V N -0.035 119.855 119.914 -0.040 0.000 2.295 148 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 148 V C 2.490 178.512 176.094 -0.121 0.000 1.049 148 V CA 2.246 64.513 62.300 -0.054 0.000 1.024 148 V CB -0.707 31.090 31.823 -0.044 0.000 0.648 148 V HN 0.696 nan 8.190 nan 0.000 0.447 149 E N 0.042 120.154 120.200 -0.146 0.000 2.072 149 E HA -0.182 4.167 4.350 -0.002 0.000 0.191 149 E C 2.314 178.688 176.600 -0.377 0.000 0.985 149 E CA 1.198 57.432 56.400 -0.277 0.000 0.801 149 E CB -0.169 29.438 29.700 -0.155 0.000 0.750 149 E HN 0.551 nan 8.360 nan 0.000 0.452 150 A N 1.510 124.231 122.820 -0.165 0.000 1.883 150 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 150 A C 1.891 179.450 177.584 -0.041 0.000 1.186 150 A CA 1.730 53.725 52.037 -0.069 0.000 0.624 150 A CB -0.647 18.245 19.000 -0.180 0.000 0.822 150 A HN 0.232 nan 8.150 nan 0.000 0.444 151 N N 0.337 119.015 118.700 -0.036 0.000 2.289 151 N HA -0.128 4.611 4.740 -0.002 0.000 0.184 151 N C 2.012 177.516 175.510 -0.009 0.000 1.016 151 N CA 1.605 54.681 53.050 0.044 0.000 0.872 151 N CB -0.409 38.120 38.487 0.070 0.000 0.973 151 N HN 0.676 nan 8.380 nan 0.000 0.433 152 S N -0.343 115.262 115.700 -0.157 0.000 2.383 152 S HA -0.106 4.362 4.470 -0.002 0.000 0.227 152 S C 1.742 176.297 174.600 -0.076 0.000 1.026 152 S CA 0.652 58.741 58.200 -0.184 0.000 0.981 152 S CB -0.537 62.445 63.200 -0.363 0.000 0.818 152 S HN 0.255 nan 8.310 nan 0.000 0.472 153 Y N 1.639 121.984 120.300 0.075 0.000 2.314 153 Y HA 0.314 4.863 4.550 -0.002 0.000 0.293 153 Y C 2.172 178.188 175.900 0.195 0.000 1.129 153 Y CA -0.206 57.959 58.100 0.108 0.000 1.201 153 Y CB -0.708 37.785 38.460 0.056 0.000 0.999 153 Y HN 0.232 nan 8.280 nan 0.000 0.541 154 L N -0.572 120.819 121.223 0.279 0.000 2.109 154 L HA -0.154 4.185 4.340 -0.002 0.000 0.207 154 L C 1.850 178.842 176.870 0.203 0.000 1.086 154 L CA 1.184 56.166 54.840 0.237 0.000 0.760 154 L CB -0.322 41.851 42.059 0.190 0.000 0.910 154 L HN 0.045 nan 8.230 nan 0.000 0.437 155 D N -1.125 119.378 120.400 0.173 0.000 2.183 155 D HA -0.203 4.436 4.640 -0.002 0.000 0.203 155 D C 1.845 178.250 176.300 0.175 0.000 0.969 155 D CA 0.940 55.024 54.000 0.139 0.000 0.842 155 D CB -0.008 40.853 40.800 0.101 0.000 0.957 155 D HN 0.274 nan 8.370 nan 0.000 0.484 156 Y N 1.727 122.091 120.300 0.106 0.000 2.145 156 Y HA -0.192 4.357 4.550 -0.002 0.000 0.286 156 Y C 2.253 178.224 175.900 0.119 0.000 1.145 156 Y CA 1.849 60.017 58.100 0.113 0.000 1.148 156 Y CB -0.416 38.141 38.460 0.161 0.000 0.981 156 Y HN -0.054 nan 8.280 nan 0.000 0.507 157 A N 0.460 123.416 122.820 0.227 0.000 1.902 157 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 157 A C 2.338 179.967 177.584 0.074 0.000 1.181 157 A CA 2.016 54.148 52.037 0.158 0.000 0.623 157 A CB -1.206 17.991 19.000 0.329 0.000 0.818 157 A HN 0.592 nan 8.150 nan 0.000 0.443 158 I N 0.037 120.658 120.570 0.086 0.000 2.208 158 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 158 I C 2.218 178.343 176.117 0.013 0.000 1.097 158 I CA 1.275 62.608 61.300 0.055 0.000 1.363 158 I CB -0.414 37.627 38.000 0.067 0.000 1.051 158 I HN 0.383 nan 8.210 nan 0.000 0.413 159 N N 0.846 119.536 118.700 -0.017 0.000 2.244 159 N HA -0.117 4.622 4.740 -0.002 0.000 0.183 159 N C 1.852 177.304 175.510 -0.097 0.000 1.016 159 N CA 1.454 54.475 53.050 -0.049 0.000 0.866 159 N CB -0.075 38.380 38.487 -0.054 0.000 0.980 159 N HN 0.344 nan 8.380 nan 0.000 0.430 160 A N 0.724 123.447 122.820 -0.161 0.000 2.015 160 A HA 0.007 4.326 4.320 -0.002 0.000 0.219 160 A C 2.049 179.593 177.584 -0.066 0.000 1.163 160 A CA 0.736 52.677 52.037 -0.160 0.000 0.646 160 A CB -0.291 18.577 19.000 -0.219 0.000 0.806 160 A HN 0.205 nan 8.150 nan 0.000 0.448 161 L N 0.062 121.269 121.223 -0.027 0.000 2.592 161 L HA 0.123 4.462 4.340 -0.002 0.000 0.227 161 L C 0.653 177.519 176.870 -0.007 0.000 1.127 161 L CA 0.220 55.057 54.840 -0.004 0.000 0.884 161 L CB -0.064 42.012 42.059 0.030 0.000 1.065 161 L HN 0.459 nan 8.230 nan 0.000 0.457 162 S N 0.000 115.693 115.700 -0.012 0.000 2.498 162 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 162 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 162 S CB 0.000 63.206 63.200 0.010 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517