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 1mbn_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.149 176.094 0.091 0.000 1.182 1 V CA 0.000 62.369 62.300 0.115 0.000 1.235 1 V CB 0.000 31.863 31.823 0.068 0.000 1.184 2 L N 3.777 125.012 121.223 0.020 0.000 2.615 2 L HA 0.231 4.574 4.340 0.005 0.000 0.284 2 L C 1.115 177.928 176.870 -0.096 0.000 1.237 2 L CA 1.709 56.431 54.840 -0.197 0.000 0.905 2 L CB -0.538 41.074 42.059 -0.744 0.000 1.149 2 L HN 0.659 nan 8.230 nan 0.000 0.499 3 S N 1.127 116.762 115.700 -0.109 0.000 2.550 3 S HA -0.037 4.436 4.470 0.005 0.000 0.285 3 S C 1.151 175.807 174.600 0.092 0.000 1.326 3 S CA -0.302 57.892 58.200 -0.009 0.000 1.037 3 S CB 0.601 63.790 63.200 -0.018 0.000 0.838 3 S HN 0.644 nan 8.310 nan 0.000 0.519 4 E N 2.931 123.206 120.200 0.124 0.000 2.048 4 E HA -0.115 4.238 4.350 0.005 0.000 0.202 4 E C 2.240 178.909 176.600 0.114 0.000 1.021 4 E CA 2.129 58.612 56.400 0.139 0.000 0.825 4 E CB -1.330 28.418 29.700 0.080 0.000 0.756 4 E HN 0.891 nan 8.360 nan 0.000 0.454 5 G N 0.547 109.377 108.800 0.049 0.000 2.514 5 G HA2 -0.343 3.620 3.960 0.005 0.000 0.217 5 G HA3 -0.343 3.620 3.960 0.005 0.000 0.217 5 G C 1.504 176.409 174.900 0.009 0.000 1.198 5 G CA 1.196 46.308 45.100 0.019 0.000 0.780 5 G HN 0.384 nan 8.290 nan 0.000 0.565 6 E N -0.351 119.822 120.200 -0.045 0.000 2.118 6 E HA -0.179 4.174 4.350 0.005 0.000 0.195 6 E C 2.227 178.763 176.600 -0.106 0.000 0.992 6 E CA 1.061 57.383 56.400 -0.129 0.000 0.804 6 E CB -0.230 29.325 29.700 -0.241 0.000 0.741 6 E HN 0.747 nan 8.360 nan 0.000 0.458 7 W N 1.380 122.671 121.300 -0.014 0.000 2.355 7 W HA -0.182 4.484 4.660 0.011 0.000 0.309 7 W C 2.590 179.112 176.519 0.005 0.000 1.206 7 W CA 0.876 58.211 57.345 -0.016 0.000 1.284 7 W CB -0.271 29.164 29.460 -0.041 0.000 1.145 7 W HN 0.144 nan 8.180 nan 0.000 0.502 8 Q N -0.041 119.875 119.800 0.194 0.000 2.028 8 Q HA -0.316 4.027 4.340 0.005 0.000 0.213 8 Q C 2.132 178.206 176.000 0.124 0.000 1.017 8 Q CA 2.299 58.175 55.803 0.122 0.000 0.875 8 Q CB -0.595 28.191 28.738 0.081 0.000 0.962 8 Q HN 0.166 nan 8.270 nan 0.000 0.413 9 L N -0.468 120.804 121.223 0.081 0.000 1.994 9 L HA -0.165 4.178 4.340 0.005 0.000 0.208 9 L C 2.431 179.394 176.870 0.155 0.000 1.071 9 L CA 1.268 56.157 54.840 0.081 0.000 0.745 9 L CB -1.204 40.860 42.059 0.008 0.000 0.892 9 L HN 0.165 nan 8.230 nan 0.000 0.431 10 V N -0.306 119.685 119.914 0.129 0.000 2.324 10 V HA -0.328 3.795 4.120 0.005 0.000 0.250 10 V C 2.559 178.801 176.094 0.246 0.000 1.060 10 V CA 1.785 64.188 62.300 0.172 0.000 1.042 10 V CB -0.504 31.393 31.823 0.123 0.000 0.650 10 V HN 0.362 nan 8.190 nan 0.000 0.450 11 L N -0.824 120.550 121.223 0.252 0.000 2.056 11 L HA -0.182 4.161 4.340 0.005 0.000 0.207 11 L C 2.576 179.594 176.870 0.247 0.000 1.078 11 L CA 1.943 56.929 54.840 0.242 0.000 0.749 11 L CB -0.772 41.402 42.059 0.191 0.000 0.901 11 L HN 0.442 nan 8.230 nan 0.000 0.433 12 H N -0.225 118.919 119.070 0.123 0.000 2.389 12 H HA -0.115 4.444 4.556 0.004 0.000 0.299 12 H C 1.989 177.355 175.328 0.062 0.000 1.081 12 H CA 1.655 57.752 56.048 0.082 0.000 1.345 12 H CB 0.006 29.810 29.762 0.069 0.000 1.393 12 H HN 0.038 nan 8.280 nan 0.000 0.520 13 V N 0.185 120.151 119.914 0.087 0.000 2.295 13 V HA -0.272 3.851 4.120 0.005 0.000 0.246 13 V C 2.464 178.496 176.094 -0.103 0.000 1.049 13 V CA 1.861 64.148 62.300 -0.022 0.000 1.024 13 V CB -0.990 30.896 31.823 0.104 0.000 0.648 13 V HN 0.584 nan 8.190 nan 0.000 0.447 14 W N 1.288 122.525 121.300 -0.105 0.000 2.304 14 W HA -0.330 4.332 4.660 0.004 0.000 0.328 14 W C 2.712 179.130 176.519 -0.169 0.000 1.242 14 W CA 2.911 60.185 57.345 -0.119 0.000 1.243 14 W CB -0.616 28.820 29.460 -0.040 0.000 1.170 14 W HN 0.312 nan 8.180 nan 0.000 0.460 15 A N 0.563 123.360 122.820 -0.038 0.000 1.985 15 A HA -0.314 4.009 4.320 0.005 0.000 0.223 15 A C 1.994 179.428 177.584 -0.251 0.000 1.189 15 A CA 2.589 54.551 52.037 -0.125 0.000 0.658 15 A CB -0.921 18.016 19.000 -0.105 0.000 0.820 15 A HN 0.467 nan 8.150 nan 0.000 0.464 16 K N -1.030 119.173 120.400 -0.328 0.000 2.031 16 K HA 0.012 4.336 4.320 0.005 0.000 0.205 16 K C 1.852 178.234 176.600 -0.364 0.000 1.049 16 K CA 1.166 57.255 56.287 -0.328 0.000 0.939 16 K CB -0.258 31.965 32.500 -0.462 0.000 0.717 16 K HN 0.292 nan 8.250 nan 0.000 0.438 17 V N 1.625 121.187 119.914 -0.587 0.000 2.469 17 V HA -0.229 3.894 4.120 0.005 0.000 0.251 17 V C 1.868 177.422 176.094 -0.901 0.000 1.064 17 V CA 1.696 63.403 62.300 -0.987 0.000 1.066 17 V CB -0.393 30.725 31.823 -1.174 0.000 0.667 17 V HN 0.346 nan 8.190 nan 0.000 0.461 18 E N -0.280 119.506 120.200 -0.691 0.000 2.338 18 E HA -0.121 4.232 4.350 0.005 0.000 0.197 18 E C 2.205 178.630 176.600 -0.291 0.000 1.007 18 E CA 0.839 56.949 56.400 -0.483 0.000 0.849 18 E CB -0.169 29.305 29.700 -0.376 0.000 0.774 18 E HN 0.641 nan 8.360 nan 0.000 0.506 19 A N 0.888 123.556 122.820 -0.253 0.000 1.930 19 A HA -0.144 4.179 4.320 0.005 0.000 0.217 19 A C 1.091 178.612 177.584 -0.104 0.000 1.175 19 A CA 1.566 53.520 52.037 -0.138 0.000 0.627 19 A CB 0.152 19.101 19.000 -0.084 0.000 0.815 19 A HN 0.254 nan 8.150 nan 0.000 0.443 20 D N -1.616 118.710 120.400 -0.123 0.000 2.714 20 D HA 0.351 4.994 4.640 0.005 0.000 0.264 20 D C 0.656 176.938 176.300 -0.030 0.000 1.231 20 D CA -0.201 53.781 54.000 -0.031 0.000 0.802 20 D CB 0.267 41.077 40.800 0.017 0.000 1.319 20 D HN -0.105 nan 8.370 nan 0.000 0.528 21 V N 1.917 121.746 119.914 -0.143 0.000 2.231 21 V HA -0.316 3.807 4.120 0.005 0.000 0.250 21 V C 2.667 178.728 176.094 -0.054 0.000 1.058 21 V CA 2.529 64.734 62.300 -0.159 0.000 1.022 21 V CB -0.997 30.729 31.823 -0.161 0.000 0.640 21 V HN 0.627 nan 8.190 nan 0.000 0.445 22 A N 0.217 123.015 122.820 -0.038 0.000 1.940 22 A HA -0.114 4.209 4.320 0.005 0.000 0.219 22 A C 2.375 179.944 177.584 -0.025 0.000 1.176 22 A CA 2.163 54.184 52.037 -0.027 0.000 0.631 22 A CB -1.322 17.664 19.000 -0.023 0.000 0.814 22 A HN 0.592 nan 8.150 nan 0.000 0.446 23 G N -0.957 107.837 108.800 -0.010 0.000 2.552 23 G HA2 -0.288 3.676 3.960 0.005 0.000 0.216 23 G HA3 -0.288 3.676 3.960 0.005 0.000 0.216 23 G C 1.367 176.227 174.900 -0.067 0.000 1.240 23 G CA 1.400 46.476 45.100 -0.040 0.000 0.796 23 G HN 0.655 nan 8.290 nan 0.000 0.568 24 H N 0.334 119.332 119.070 -0.118 0.000 2.289 24 H HA -0.084 4.475 4.556 0.004 0.000 0.294 24 H C 2.843 178.099 175.328 -0.119 0.000 1.095 24 H CA 1.896 57.870 56.048 -0.124 0.000 1.256 24 H CB -0.524 29.142 29.762 -0.162 0.000 1.359 24 H HN 0.380 nan 8.280 nan 0.000 0.487 25 G N -0.201 108.600 108.800 0.002 0.000 2.491 25 G HA2 -0.386 3.578 3.960 0.005 0.000 0.218 25 G HA3 -0.386 3.578 3.960 0.005 0.000 0.218 25 G C 1.564 176.395 174.900 -0.115 0.000 1.180 25 G CA 1.022 46.087 45.100 -0.059 0.000 0.774 25 G HN 0.460 nan 8.290 nan 0.000 0.562 26 Q N -0.015 119.720 119.800 -0.109 0.000 2.029 26 Q HA -0.213 4.130 4.340 0.005 0.000 0.209 26 Q C 2.184 178.090 176.000 -0.158 0.000 0.999 26 Q CA 2.058 57.778 55.803 -0.139 0.000 0.857 26 Q CB -0.261 28.414 28.738 -0.105 0.000 0.926 26 Q HN 0.388 nan 8.270 nan 0.000 0.415 27 D N 0.176 120.492 120.400 -0.139 0.000 2.380 27 D HA -0.244 4.399 4.640 0.005 0.000 0.198 27 D C 1.905 178.119 176.300 -0.142 0.000 1.027 27 D CA 1.945 55.859 54.000 -0.143 0.000 0.880 27 D CB -0.614 40.078 40.800 -0.179 0.000 1.064 27 D HN 0.346 nan 8.370 nan 0.000 0.465 28 I N 0.546 121.045 120.570 -0.119 0.000 2.113 28 I HA -0.345 3.828 4.170 0.005 0.000 0.242 28 I C 2.534 178.522 176.117 -0.215 0.000 1.057 28 I CA 1.036 62.268 61.300 -0.114 0.000 1.314 28 I CB -0.461 37.504 38.000 -0.059 0.000 1.022 28 I HN 0.067 nan 8.210 nan 0.000 0.408 29 L N 0.303 121.334 121.223 -0.320 0.000 1.963 29 L HA -0.296 4.047 4.340 0.005 0.000 0.220 29 L C 2.561 179.021 176.870 -0.685 0.000 1.076 29 L CA 1.868 56.334 54.840 -0.625 0.000 0.772 29 L CB -0.879 40.813 42.059 -0.611 0.000 0.892 29 L HN 0.219 nan 8.230 nan 0.000 0.435 30 I N -0.758 119.580 120.570 -0.387 0.000 2.118 30 I HA -0.331 3.842 4.170 0.005 0.000 0.241 30 I C 2.890 178.914 176.117 -0.155 0.000 1.070 30 I CA 1.245 62.422 61.300 -0.205 0.000 1.327 30 I CB -0.371 37.545 38.000 -0.141 0.000 1.034 30 I HN 0.280 nan 8.210 nan 0.000 0.405 31 R N 1.295 121.697 120.500 -0.162 0.000 2.115 31 R HA -0.236 4.107 4.340 0.005 0.000 0.239 31 R C 2.132 178.350 176.300 -0.137 0.000 1.133 31 R CA 1.964 57.980 56.100 -0.140 0.000 0.935 31 R CB -1.194 29.037 30.300 -0.115 0.000 0.853 31 R HN 0.274 nan 8.270 nan 0.000 0.433 32 L N -0.330 120.801 121.223 -0.153 0.000 1.989 32 L HA -0.123 4.220 4.340 0.005 0.000 0.211 32 L C 2.157 179.061 176.870 0.056 0.000 1.071 32 L CA 1.846 56.646 54.840 -0.067 0.000 0.749 32 L CB -0.824 41.181 42.059 -0.091 0.000 0.890 32 L HN 0.156 nan 8.230 nan 0.000 0.431 33 F N 0.264 120.171 119.950 -0.072 0.000 2.126 33 F HA -0.213 4.317 4.527 0.005 0.000 0.299 33 F C 2.456 178.195 175.800 -0.101 0.000 1.096 33 F CA 1.162 59.116 58.000 -0.077 0.000 1.255 33 F CB -1.145 37.792 39.000 -0.105 0.000 0.997 33 F HN 0.150 nan 8.300 nan 0.000 0.479 34 K N -0.146 120.288 120.400 0.056 0.000 2.025 34 K HA -0.069 4.254 4.320 0.005 0.000 0.207 34 K C 2.200 178.706 176.600 -0.157 0.000 1.049 34 K CA 1.511 57.765 56.287 -0.054 0.000 0.933 34 K CB -0.625 31.836 32.500 -0.066 0.000 0.714 34 K HN 0.168 nan 8.250 nan 0.000 0.438 35 S N 0.118 115.660 115.700 -0.263 0.000 2.387 35 S HA -0.064 4.409 4.470 0.005 0.000 0.226 35 S C 0.567 174.623 174.600 -0.908 0.000 1.026 35 S CA 0.845 58.696 58.200 -0.582 0.000 0.972 35 S CB -0.062 62.742 63.200 -0.658 0.000 0.814 35 S HN 0.304 nan 8.310 nan 0.000 0.477 36 H N 0.219 119.150 119.070 -0.231 0.000 2.716 36 H HA 0.266 4.824 4.556 0.003 0.000 0.260 36 H C -2.294 172.999 175.328 -0.059 0.000 1.280 36 H CA -2.064 53.832 56.048 -0.254 0.000 1.506 36 H CB 0.976 30.384 29.762 -0.592 0.000 1.514 36 H HN 0.140 nan 8.280 nan 0.000 0.502 37 P HA -0.221 nan 4.420 nan 0.000 0.218 37 P C 1.598 178.957 177.300 0.100 0.000 1.146 37 P CA 1.167 64.295 63.100 0.048 0.000 0.813 37 P CB 0.475 32.178 31.700 0.005 0.000 0.778 38 E N 0.616 120.909 120.200 0.156 0.000 2.058 38 E HA -0.229 4.124 4.350 0.005 0.000 0.194 38 E C 1.696 178.505 176.600 0.348 0.000 0.997 38 E CA 2.486 59.042 56.400 0.260 0.000 0.801 38 E CB -1.843 28.056 29.700 0.332 0.000 0.746 38 E HN 0.325 nan 8.360 nan 0.000 0.450 39 T N 0.195 114.952 114.554 0.337 0.000 2.699 39 T HA -0.217 4.136 4.350 0.005 0.000 0.268 39 T C 2.029 177.039 174.700 0.517 0.000 1.036 39 T CA 1.697 64.087 62.100 0.484 0.000 1.147 39 T CB -0.456 68.665 68.868 0.422 0.000 0.862 39 T HN 0.194 nan 8.240 nan 0.000 0.446 40 L N 1.550 122.909 121.223 0.227 0.000 2.095 40 L HA 0.248 4.591 4.340 0.005 0.000 0.204 40 L C 2.560 179.444 176.870 0.023 0.000 1.080 40 L CA 2.042 56.730 54.840 -0.253 0.000 0.759 40 L CB -1.145 40.571 42.059 -0.573 0.000 0.914 40 L HN 0.327 nan 8.230 nan 0.000 0.439 41 E N -0.001 120.238 120.200 0.064 0.000 2.169 41 E HA -0.272 4.081 4.350 0.005 0.000 0.202 41 E C 1.950 178.625 176.600 0.126 0.000 1.016 41 E CA 1.612 58.062 56.400 0.083 0.000 0.817 41 E CB -0.114 29.644 29.700 0.097 0.000 0.736 41 E HN 0.303 nan 8.360 nan 0.000 0.462 42 K N -0.609 119.915 120.400 0.206 0.000 2.365 42 K HA -0.041 4.282 4.320 0.005 0.000 0.199 42 K C -0.208 176.431 176.600 0.065 0.000 1.045 42 K CA 0.294 56.679 56.287 0.163 0.000 0.962 42 K CB -0.086 32.552 32.500 0.230 0.000 0.759 42 K HN 0.144 nan 8.250 nan 0.000 0.469 43 F N 1.554 121.524 119.950 0.034 0.000 2.371 43 F HA 0.083 4.613 4.527 0.004 0.000 0.363 43 F C 1.323 177.039 175.800 -0.140 0.000 1.122 43 F CA -0.441 57.521 58.000 -0.063 0.000 1.129 43 F CB 1.029 40.085 39.000 0.093 0.000 1.173 43 F HN -0.103 nan 8.300 nan 0.000 0.489 44 D N 2.652 123.028 120.400 -0.040 0.000 2.117 44 D HA -0.173 4.470 4.640 0.005 0.000 0.197 44 D C 2.227 178.492 176.300 -0.058 0.000 0.987 44 D CA 1.164 55.139 54.000 -0.043 0.000 0.829 44 D CB 0.071 40.834 40.800 -0.061 0.000 0.961 44 D HN 0.562 nan 8.370 nan 0.000 0.460 45 R N 0.039 120.396 120.500 -0.238 0.000 2.293 45 R HA -0.095 4.248 4.340 0.005 0.000 0.219 45 R C 1.138 177.249 176.300 -0.315 0.000 1.091 45 R CA 0.982 56.868 56.100 -0.357 0.000 1.004 45 R CB -0.377 29.648 30.300 -0.458 0.000 0.865 45 R HN 0.222 nan 8.270 nan 0.000 0.469 46 F N 1.042 121.053 119.950 0.101 0.000 2.740 46 F HA 0.327 4.857 4.527 0.005 0.000 0.304 46 F C 1.695 177.309 175.800 -0.309 0.000 1.098 46 F CA -0.804 57.108 58.000 -0.148 0.000 1.258 46 F CB -0.019 38.851 39.000 -0.216 0.000 1.061 46 F HN -0.183 nan 8.300 nan 0.000 0.598 47 K N 1.401 121.797 120.400 -0.007 0.000 2.052 47 K HA -0.330 3.993 4.320 0.005 0.000 0.215 47 K C 1.995 178.561 176.600 -0.057 0.000 1.053 47 K CA 2.322 58.585 56.287 -0.039 0.000 0.934 47 K CB -1.475 31.038 32.500 0.021 0.000 0.717 47 K HN 0.492 nan 8.250 nan 0.000 0.450 48 H N 1.540 120.627 119.070 0.029 0.000 2.400 48 H HA -0.155 4.405 4.556 0.006 0.000 0.295 48 H C 0.480 175.824 175.328 0.026 0.000 1.118 48 H CA 0.743 56.808 56.048 0.028 0.000 1.256 48 H CB -0.893 28.890 29.762 0.035 0.000 1.365 48 H HN 0.041 nan 8.280 nan 0.000 0.502 49 L N 3.161 124.091 121.223 -0.490 0.000 2.745 49 L HA -0.096 4.247 4.340 0.005 0.000 0.273 49 L C 1.388 178.182 176.870 -0.126 0.000 1.156 49 L CA 0.663 55.326 54.840 -0.295 0.000 0.982 49 L CB 0.493 42.379 42.059 -0.288 0.000 1.295 49 L HN 0.251 nan 8.230 nan 0.000 0.483 50 K N 1.011 121.377 120.400 -0.055 0.000 2.168 50 K HA 0.161 4.484 4.320 0.005 0.000 0.201 50 K C 0.855 177.439 176.600 -0.027 0.000 1.049 50 K CA 0.875 57.145 56.287 -0.029 0.000 0.974 50 K CB -0.139 32.358 32.500 -0.005 0.000 0.792 50 K HN 0.682 nan 8.250 nan 0.000 0.463 51 T N -1.677 112.864 114.554 -0.022 0.000 2.927 51 T HA 0.336 4.689 4.350 0.005 0.000 0.286 51 T C 1.022 175.709 174.700 -0.021 0.000 1.040 51 T CA -0.722 61.367 62.100 -0.019 0.000 1.010 51 T CB 2.268 71.129 68.868 -0.011 0.000 1.177 51 T HN -0.040 nan 8.240 nan 0.000 0.546 52 E N 0.204 120.391 120.200 -0.021 0.000 2.107 52 E HA 0.065 4.418 4.350 0.005 0.000 0.191 52 E C 2.241 178.825 176.600 -0.026 0.000 0.982 52 E CA 1.290 57.675 56.400 -0.025 0.000 0.809 52 E CB -0.662 29.021 29.700 -0.029 0.000 0.756 52 E HN 0.739 nan 8.360 nan 0.000 0.459 53 A N 1.134 123.941 122.820 -0.021 0.000 1.849 53 A HA -0.314 4.009 4.320 0.005 0.000 0.217 53 A C 1.971 179.547 177.584 -0.014 0.000 1.202 53 A CA 2.064 54.091 52.037 -0.017 0.000 0.629 53 A CB -0.859 18.135 19.000 -0.010 0.000 0.834 53 A HN 0.364 nan 8.150 nan 0.000 0.447 54 E N -0.569 119.626 120.200 -0.008 0.000 2.068 54 E HA -0.299 4.054 4.350 0.005 0.000 0.207 54 E C 2.175 178.766 176.600 -0.014 0.000 1.032 54 E CA 1.858 58.258 56.400 -0.001 0.000 0.839 54 E CB -0.453 29.251 29.700 0.006 0.000 0.758 54 E HN 0.662 nan 8.360 nan 0.000 0.457 55 M N 0.756 120.336 119.600 -0.033 0.000 2.255 55 M HA -0.263 4.220 4.480 0.005 0.000 0.260 55 M C 2.332 178.596 176.300 -0.059 0.000 1.069 55 M CA 1.875 57.142 55.300 -0.055 0.000 1.089 55 M CB -0.610 31.971 32.600 -0.032 0.000 1.269 55 M HN 0.015 nan 8.290 nan 0.000 0.434 56 K N 0.151 120.520 120.400 -0.051 0.000 2.152 56 K HA -0.112 4.211 4.320 0.005 0.000 0.206 56 K C 2.081 178.661 176.600 -0.033 0.000 1.048 56 K CA 1.350 57.606 56.287 -0.052 0.000 0.933 56 K CB -0.337 32.137 32.500 -0.043 0.000 0.721 56 K HN 0.372 nan 8.250 nan 0.000 0.447 57 A N 1.388 124.196 122.820 -0.020 0.000 1.858 57 A HA -0.105 4.218 4.320 0.005 0.000 0.216 57 A C 1.426 179.017 177.584 0.012 0.000 1.190 57 A CA 0.954 52.990 52.037 -0.001 0.000 0.617 57 A CB -0.424 18.584 19.000 0.013 0.000 0.827 57 A HN 0.255 nan 8.150 nan 0.000 0.443 58 S N 0.043 115.754 115.700 0.018 0.000 2.525 58 S HA 0.051 4.524 4.470 0.005 0.000 0.285 58 S C 0.983 175.602 174.600 0.032 0.000 1.283 58 S CA -0.223 58.004 58.200 0.046 0.000 1.072 58 S CB 0.273 63.495 63.200 0.037 0.000 0.867 58 S HN 0.405 nan 8.310 nan 0.000 0.492 59 E N 3.316 123.552 120.200 0.061 0.000 2.216 59 E HA -0.082 4.271 4.350 0.005 0.000 0.192 59 E C 1.334 177.990 176.600 0.093 0.000 0.988 59 E CA 0.755 57.191 56.400 0.060 0.000 0.834 59 E CB -0.128 29.608 29.700 0.062 0.000 0.772 59 E HN 0.847 nan 8.360 nan 0.000 0.479 60 D N 0.300 120.795 120.400 0.158 0.000 2.144 60 D HA -0.108 4.535 4.640 0.005 0.000 0.200 60 D C 2.100 178.560 176.300 0.266 0.000 0.978 60 D CA 0.380 54.537 54.000 0.260 0.000 0.833 60 D CB -0.047 40.969 40.800 0.360 0.000 0.961 60 D HN 0.056 nan 8.370 nan 0.000 0.470 61 L N 0.664 121.921 121.223 0.057 0.000 1.971 61 L HA -0.209 4.134 4.340 0.005 0.000 0.215 61 L C 2.438 179.270 176.870 -0.064 0.000 1.072 61 L CA 1.785 56.462 54.840 -0.272 0.000 0.758 61 L CB -0.373 41.503 42.059 -0.305 0.000 0.889 61 L HN -0.037 nan 8.230 nan 0.000 0.433 62 K N -0.487 119.899 120.400 -0.022 0.000 1.981 62 K HA -0.312 4.011 4.320 0.005 0.000 0.228 62 K C 2.138 178.761 176.600 0.039 0.000 1.050 62 K CA 2.296 58.579 56.287 -0.006 0.000 1.001 62 K CB -0.251 32.247 32.500 -0.003 0.000 0.738 62 K HN 0.161 nan 8.250 nan 0.000 0.447 63 K N -0.484 119.969 120.400 0.087 0.000 2.127 63 K HA -0.310 4.013 4.320 0.005 0.000 0.212 63 K C 2.184 178.876 176.600 0.153 0.000 1.050 63 K CA 2.196 58.554 56.287 0.119 0.000 0.929 63 K CB -0.446 32.145 32.500 0.152 0.000 0.715 63 K HN 0.340 nan 8.250 nan 0.000 0.457 64 H N -0.403 118.744 119.070 0.129 0.000 2.290 64 H HA -0.101 4.458 4.556 0.005 0.000 0.298 64 H C 2.100 177.485 175.328 0.096 0.000 1.087 64 H CA 2.172 58.325 56.048 0.175 0.000 1.291 64 H CB -0.651 29.317 29.762 0.343 0.000 1.369 64 H HN 0.330 nan 8.280 nan 0.000 0.492 65 G N -0.275 108.507 108.800 -0.031 0.000 2.469 65 G HA2 -0.272 3.691 3.960 0.005 0.000 0.219 65 G HA3 -0.272 3.691 3.960 0.005 0.000 0.219 65 G C 1.869 176.722 174.900 -0.079 0.000 1.150 65 G CA 1.533 46.579 45.100 -0.090 0.000 0.763 65 G HN 0.379 nan 8.290 nan 0.000 0.561 66 V N 0.892 120.783 119.914 -0.039 0.000 2.231 66 V HA -0.246 3.877 4.120 0.005 0.000 0.248 66 V C 3.088 179.172 176.094 -0.018 0.000 1.054 66 V CA 2.529 64.819 62.300 -0.018 0.000 1.015 66 V CB -1.301 30.526 31.823 0.007 0.000 0.638 66 V HN 0.409 nan 8.190 nan 0.000 0.444 67 T N 0.363 114.895 114.554 -0.036 0.000 2.570 67 T HA -0.238 4.115 4.350 0.005 0.000 0.266 67 T C 1.918 176.597 174.700 -0.036 0.000 1.071 67 T CA 2.152 64.239 62.100 -0.021 0.000 1.172 67 T CB -0.460 68.426 68.868 0.030 0.000 0.864 67 T HN 0.263 nan 8.240 nan 0.000 0.421 68 V N 1.692 121.518 119.914 -0.147 0.000 2.252 68 V HA -0.178 3.945 4.120 0.005 0.000 0.249 68 V C 2.612 178.739 176.094 0.055 0.000 1.056 68 V CA 1.627 63.900 62.300 -0.044 0.000 1.022 68 V CB -0.824 30.930 31.823 -0.116 0.000 0.641 68 V HN 0.438 nan 8.190 nan 0.000 0.445 69 L N -0.082 121.174 121.223 0.056 0.000 2.043 69 L HA -0.244 4.099 4.340 0.005 0.000 0.212 69 L C 2.653 179.695 176.870 0.287 0.000 1.075 69 L CA 2.553 57.497 54.840 0.175 0.000 0.752 69 L CB -1.292 40.778 42.059 0.018 0.000 0.891 69 L HN 0.481 nan 8.230 nan 0.000 0.432 70 T N -0.025 114.624 114.554 0.157 0.000 2.652 70 T HA -0.222 4.131 4.350 0.005 0.000 0.267 70 T C 1.980 176.772 174.700 0.154 0.000 1.039 70 T CA 1.488 63.686 62.100 0.163 0.000 1.153 70 T CB -0.387 68.537 68.868 0.094 0.000 0.863 70 T HN 0.478 nan 8.240 nan 0.000 0.428 71 A N 1.346 124.235 122.820 0.115 0.000 1.883 71 A HA -0.058 4.265 4.320 0.005 0.000 0.217 71 A C 2.279 179.891 177.584 0.046 0.000 1.186 71 A CA 1.544 53.639 52.037 0.096 0.000 0.624 71 A CB -1.018 18.056 19.000 0.122 0.000 0.822 71 A HN 0.373 nan 8.150 nan 0.000 0.444 72 L N 0.049 121.278 121.223 0.010 0.000 1.978 72 L HA -0.164 4.179 4.340 0.005 0.000 0.218 72 L C 2.538 179.120 176.870 -0.480 0.000 1.075 72 L CA 2.657 57.382 54.840 -0.192 0.000 0.767 72 L CB -1.194 40.746 42.059 -0.199 0.000 0.890 72 L HN 0.353 nan 8.230 nan 0.000 0.434 73 G N -1.526 107.054 108.800 -0.367 0.000 2.446 73 G HA2 -0.307 3.656 3.960 0.005 0.000 0.217 73 G HA3 -0.307 3.656 3.960 0.005 0.000 0.217 73 G C 1.623 176.346 174.900 -0.296 0.000 1.168 73 G CA 1.246 45.986 45.100 -0.599 0.000 0.771 73 G HN 0.720 nan 8.290 nan 0.000 0.551 74 A N 0.946 123.731 122.820 -0.059 0.000 1.903 74 A HA -0.135 4.188 4.320 0.005 0.000 0.219 74 A C 2.438 179.986 177.584 -0.060 0.000 1.191 74 A CA 1.793 53.818 52.037 -0.019 0.000 0.638 74 A CB -0.475 18.549 19.000 0.040 0.000 0.823 74 A HN 0.433 nan 8.150 nan 0.000 0.451 75 I N -0.406 120.123 120.570 -0.068 0.000 2.179 75 I HA -0.257 3.916 4.170 0.005 0.000 0.242 75 I C 2.429 178.523 176.117 -0.038 0.000 1.088 75 I CA 1.037 62.339 61.300 0.003 0.000 1.357 75 I CB -0.519 37.514 38.000 0.055 0.000 1.051 75 I HN 0.322 nan 8.210 nan 0.000 0.409 76 L N 0.912 122.019 121.223 -0.194 0.000 1.941 76 L HA -0.286 4.057 4.340 0.005 0.000 0.224 76 L C 2.571 179.306 176.870 -0.225 0.000 1.081 76 L CA 1.888 56.621 54.840 -0.177 0.000 0.784 76 L CB -0.968 40.760 42.059 -0.552 0.000 0.894 76 L HN 0.214 nan 8.230 nan 0.000 0.436 77 K N 0.196 120.451 120.400 -0.242 0.000 2.318 77 K HA -0.245 4.078 4.320 0.005 0.000 0.204 77 K C 1.769 178.210 176.600 -0.265 0.000 1.044 77 K CA 1.454 57.628 56.287 -0.188 0.000 0.932 77 K CB -0.305 32.138 32.500 -0.095 0.000 0.734 77 K HN 0.351 nan 8.250 nan 0.000 0.473 78 K N 1.028 121.261 120.400 -0.279 0.000 2.487 78 K HA 0.021 4.344 4.320 0.005 0.000 0.192 78 K C -0.282 175.950 176.600 -0.613 0.000 1.027 78 K CA 0.090 56.181 56.287 -0.328 0.000 1.054 78 K CB 0.136 32.558 32.500 -0.131 0.000 0.824 78 K HN 0.084 nan 8.250 nan 0.000 0.510 79 K N 0.019 119.819 120.400 -1.001 0.000 3.213 79 K HA -0.280 4.043 4.320 0.005 0.000 0.266 79 K C 0.679 176.372 176.600 -1.512 0.000 0.911 79 K CA 0.311 55.308 56.287 -2.151 0.000 0.684 79 K CB -1.932 29.484 32.500 -1.806 0.000 1.402 79 K HN 0.581 nan 8.250 nan 0.000 0.465 80 G N -0.162 108.118 108.800 -0.866 0.000 2.284 80 G HA2 -0.293 3.670 3.960 0.005 0.000 0.230 80 G HA3 -0.293 3.670 3.960 0.005 0.000 0.230 80 G C -0.072 174.374 174.900 -0.757 0.000 1.021 80 G CA 0.202 44.952 45.100 -0.583 0.000 0.619 80 G HN 0.501 nan 8.290 nan 0.000 0.510 81 H N 1.824 120.581 119.070 -0.522 0.000 2.638 81 H HA 0.340 4.899 4.556 0.005 0.000 0.232 81 H C 1.522 176.726 175.328 -0.206 0.000 1.756 81 H CA 0.280 56.149 56.048 -0.298 0.000 1.234 81 H CB -1.121 28.530 29.762 -0.185 0.000 1.616 81 H HN 0.819 nan 8.280 nan 0.000 0.510 82 H N -0.195 118.914 119.070 0.065 0.000 2.539 82 H HA 0.022 4.580 4.556 0.004 0.000 0.269 82 H C 1.465 176.819 175.328 0.043 0.000 0.980 82 H CA 0.176 56.247 56.048 0.039 0.000 1.152 82 H CB 0.675 30.474 29.762 0.062 0.000 1.407 82 H HN 0.411 nan 8.280 nan 0.000 0.564 83 E N 2.723 123.080 120.200 0.262 0.000 2.113 83 E HA -0.340 4.013 4.350 0.005 0.000 0.210 83 E C 2.082 178.738 176.600 0.093 0.000 1.040 83 E CA 1.716 58.210 56.400 0.156 0.000 0.847 83 E CB -0.534 29.247 29.700 0.136 0.000 0.755 83 E HN 0.447 nan 8.360 nan 0.000 0.459 84 A N 2.352 125.222 122.820 0.082 0.000 1.881 84 A HA -0.291 4.032 4.320 0.005 0.000 0.219 84 A C 2.164 179.786 177.584 0.063 0.000 1.215 84 A CA 2.697 54.770 52.037 0.060 0.000 0.648 84 A CB -0.624 18.405 19.000 0.049 0.000 0.832 84 A HN 0.540 nan 8.150 nan 0.000 0.455 85 E N -0.749 119.498 120.200 0.078 0.000 2.076 85 E HA -0.084 4.269 4.350 0.005 0.000 0.190 85 E C 1.958 178.602 176.600 0.074 0.000 0.979 85 E CA 0.711 57.159 56.400 0.080 0.000 0.807 85 E CB -0.641 29.111 29.700 0.087 0.000 0.761 85 E HN 0.422 nan 8.360 nan 0.000 0.454 86 L N 1.931 123.183 121.223 0.049 0.000 2.042 86 L HA -0.173 4.170 4.340 0.005 0.000 0.210 86 L C 2.487 179.349 176.870 -0.014 0.000 1.076 86 L CA 1.646 56.474 54.840 -0.019 0.000 0.749 86 L CB -0.998 40.969 42.059 -0.153 0.000 0.893 86 L HN 0.077 nan 8.230 nan 0.000 0.432 87 K N -0.162 120.244 120.400 0.010 0.000 1.990 87 K HA -0.209 4.114 4.320 0.005 0.000 0.225 87 K C -0.500 176.119 176.600 0.031 0.000 1.053 87 K CA 2.571 58.868 56.287 0.017 0.000 0.982 87 K CB -1.306 31.207 32.500 0.023 0.000 0.734 87 K HN 0.185 nan 8.250 nan 0.000 0.448 88 P HA -0.229 nan 4.420 nan 0.000 0.218 88 P C 1.468 178.818 177.300 0.083 0.000 1.154 88 P CA 1.438 64.568 63.100 0.050 0.000 0.872 88 P CB -0.066 31.664 31.700 0.050 0.000 0.790 89 L N -0.832 120.464 121.223 0.122 0.000 2.044 89 L HA -0.032 4.311 4.340 0.005 0.000 0.205 89 L C 2.524 179.550 176.870 0.260 0.000 1.075 89 L CA 2.005 56.993 54.840 0.246 0.000 0.747 89 L CB -1.300 40.872 42.059 0.189 0.000 0.903 89 L HN -0.094 nan 8.230 nan 0.000 0.435 90 A N -0.853 122.036 122.820 0.115 0.000 1.892 90 A HA -0.306 4.017 4.320 0.005 0.000 0.218 90 A C 2.163 179.837 177.584 0.149 0.000 1.188 90 A CA 2.134 54.259 52.037 0.147 0.000 0.631 90 A CB -0.719 18.320 19.000 0.065 0.000 0.822 90 A HN 0.653 nan 8.150 nan 0.000 0.447 91 Q N 0.033 119.851 119.800 0.030 0.000 2.002 91 Q HA -0.190 4.153 4.340 0.005 0.000 0.204 91 Q C 2.577 178.479 176.000 -0.163 0.000 0.988 91 Q CA 2.281 58.036 55.803 -0.079 0.000 0.843 91 Q CB -0.412 28.299 28.738 -0.045 0.000 0.908 91 Q HN 0.872 nan 8.270 nan 0.000 0.420 92 S N 0.490 116.127 115.700 -0.105 0.000 2.359 92 S HA -0.287 4.186 4.470 0.005 0.000 0.222 92 S C 1.713 176.036 174.600 -0.462 0.000 1.038 92 S CA 1.814 59.846 58.200 -0.280 0.000 1.051 92 S CB -0.851 62.253 63.200 -0.160 0.000 0.944 92 S HN 0.440 nan 8.310 nan 0.000 0.433 93 H N 2.059 121.093 119.070 -0.060 0.000 2.353 93 H HA 0.236 4.796 4.556 0.006 0.000 0.300 93 H C 2.569 177.795 175.328 -0.170 0.000 1.090 93 H CA 1.597 57.676 56.048 0.052 0.000 1.327 93 H CB -0.607 29.285 29.762 0.218 0.000 1.383 93 H HN 0.602 nan 8.280 nan 0.000 0.508 94 A N 0.127 122.759 122.820 -0.315 0.000 1.854 94 A HA -0.151 4.172 4.320 0.005 0.000 0.214 94 A C 2.449 179.389 177.584 -1.072 0.000 1.192 94 A CA 1.868 53.217 52.037 -1.147 0.000 0.611 94 A CB -1.012 16.786 19.000 -2.003 0.000 0.832 94 A HN 0.554 nan 8.150 nan 0.000 0.442 95 T N -3.564 110.560 114.554 -0.717 0.000 3.085 95 T HA 0.099 4.452 4.350 0.005 0.000 0.263 95 T C 1.441 175.976 174.700 -0.276 0.000 1.127 95 T CA 1.586 63.441 62.100 -0.408 0.000 1.103 95 T CB 0.028 68.736 68.868 -0.266 0.000 0.921 95 T HN 0.494 nan 8.240 nan 0.000 0.510 96 K N -1.135 119.040 120.400 -0.374 0.000 2.763 96 K HA 0.182 4.505 4.320 0.005 0.000 0.207 96 K C 2.136 178.595 176.600 -0.234 0.000 1.532 96 K CA 0.174 56.265 56.287 -0.328 0.000 1.059 96 K CB 0.068 32.286 32.500 -0.471 0.000 1.854 96 K HN 0.190 nan 8.250 nan 0.000 0.497 97 H N 2.243 121.206 119.070 -0.179 0.000 2.390 97 H HA -0.038 4.520 4.556 0.005 0.000 0.298 97 H C 0.093 175.367 175.328 -0.089 0.000 1.106 97 H CA 1.182 57.130 56.048 -0.166 0.000 1.297 97 H CB -0.181 29.441 29.762 -0.234 0.000 1.375 97 H HN 0.192 nan 8.280 nan 0.000 0.509 98 K N -0.324 120.065 120.400 -0.018 0.000 3.117 98 K HA -0.141 4.182 4.320 0.005 0.000 0.269 98 K C -0.896 175.702 176.600 -0.003 0.000 1.098 98 K CA 0.243 56.514 56.287 -0.026 0.000 0.785 98 K CB -1.317 31.172 32.500 -0.019 0.000 1.242 98 K HN 0.101 nan 8.250 nan 0.000 0.491 99 I N 1.941 122.561 120.570 0.084 0.000 2.308 99 I HA 0.149 4.322 4.170 0.005 0.000 0.293 99 I C -1.766 174.387 176.117 0.060 0.000 1.078 99 I CA -3.088 58.270 61.300 0.097 0.000 1.292 99 I CB -0.283 37.905 38.000 0.313 0.000 1.423 99 I HN -0.055 nan 8.210 nan 0.000 0.493 100 P HA 0.114 nan 4.420 nan 0.000 0.268 100 P C 1.276 178.561 177.300 -0.026 0.000 1.204 100 P CA -0.311 62.696 63.100 -0.156 0.000 0.768 100 P CB 0.749 32.212 31.700 -0.394 0.000 0.842 101 I N 1.482 122.044 120.570 -0.014 0.000 2.290 101 I HA -0.266 3.907 4.170 0.005 0.000 0.253 101 I C 1.962 178.038 176.117 -0.068 0.000 1.112 101 I CA 1.704 62.948 61.300 -0.093 0.000 1.377 101 I CB -1.392 36.542 38.000 -0.110 0.000 1.060 101 I HN 0.396 nan 8.210 nan 0.000 0.428 102 K N 0.865 121.217 120.400 -0.081 0.000 2.152 102 K HA -0.183 4.140 4.320 0.005 0.000 0.206 102 K C 2.088 178.477 176.600 -0.352 0.000 1.048 102 K CA 1.531 57.657 56.287 -0.269 0.000 0.933 102 K CB -0.625 31.717 32.500 -0.263 0.000 0.721 102 K HN 0.426 nan 8.250 nan 0.000 0.447 103 Y N -0.330 119.794 120.300 -0.293 0.000 2.184 103 Y HA -0.093 4.459 4.550 0.004 0.000 0.290 103 Y C 2.020 177.954 175.900 0.056 0.000 1.129 103 Y CA 0.591 58.675 58.100 -0.026 0.000 1.144 103 Y CB 0.009 38.520 38.460 0.086 0.000 0.995 103 Y HN -0.087 nan 8.280 nan 0.000 0.513 104 L N 0.460 121.781 121.223 0.164 0.000 2.043 104 L HA -0.276 4.068 4.340 0.005 0.000 0.212 104 L C 2.429 179.382 176.870 0.138 0.000 1.075 104 L CA 2.223 57.156 54.840 0.155 0.000 0.752 104 L CB -0.714 41.382 42.059 0.061 0.000 0.891 104 L HN 0.440 nan 8.230 nan 0.000 0.432 105 E N 0.241 120.474 120.200 0.056 0.000 2.015 105 E HA -0.204 4.149 4.350 0.005 0.000 0.191 105 E C 2.291 178.985 176.600 0.156 0.000 0.991 105 E CA 0.970 57.405 56.400 0.059 0.000 0.802 105 E CB -0.433 29.257 29.700 -0.016 0.000 0.759 105 E HN 0.336 nan 8.360 nan 0.000 0.447 106 F N 1.122 121.031 119.950 -0.067 0.000 2.021 106 F HA -0.313 4.214 4.527 0.001 0.000 0.297 106 F C 2.744 178.528 175.800 -0.026 0.000 1.152 106 F CA 1.176 59.059 58.000 -0.195 0.000 1.201 106 F CB -0.400 38.310 39.000 -0.484 0.000 0.951 106 F HN 0.147 nan 8.300 nan 0.000 0.504 107 I N 0.059 120.759 120.570 0.218 0.000 2.121 107 I HA -0.451 3.722 4.170 0.005 0.000 0.243 107 I C 2.487 178.671 176.117 0.113 0.000 1.047 107 I CA 1.918 63.305 61.300 0.146 0.000 1.308 107 I CB -0.379 37.709 38.000 0.146 0.000 1.015 107 I HN 0.159 nan 8.210 nan 0.000 0.410 108 S N 0.293 116.066 115.700 0.121 0.000 2.400 108 S HA -0.271 4.202 4.470 0.005 0.000 0.234 108 S C 1.671 176.338 174.600 0.111 0.000 1.049 108 S CA 1.725 59.985 58.200 0.100 0.000 1.039 108 S CB -0.348 62.916 63.200 0.106 0.000 0.856 108 S HN 0.473 nan 8.310 nan 0.000 0.465 109 E N 1.340 121.618 120.200 0.131 0.000 1.999 109 E HA 0.039 4.392 4.350 0.005 0.000 0.194 109 E C 2.499 179.168 176.600 0.116 0.000 0.995 109 E CA 1.187 57.665 56.400 0.130 0.000 0.825 109 E CB -1.108 28.678 29.700 0.145 0.000 0.777 109 E HN 0.368 nan 8.360 nan 0.000 0.459 110 A N 1.796 124.664 122.820 0.079 0.000 1.954 110 A HA -0.289 4.034 4.320 0.005 0.000 0.222 110 A C 2.369 180.007 177.584 0.089 0.000 1.199 110 A CA 2.087 54.151 52.037 0.045 0.000 0.657 110 A CB -1.067 17.936 19.000 0.005 0.000 0.823 110 A HN 0.311 nan 8.150 nan 0.000 0.463 111 I N -0.784 119.834 120.570 0.080 0.000 2.068 111 I HA -0.333 3.840 4.170 0.005 0.000 0.238 111 I C 2.446 178.622 176.117 0.097 0.000 1.046 111 I CA 2.280 63.629 61.300 0.081 0.000 1.306 111 I CB -0.591 37.455 38.000 0.077 0.000 1.023 111 I HN 0.355 nan 8.210 nan 0.000 0.399 112 I N -0.634 120.020 120.570 0.141 0.000 2.439 112 I HA -0.280 3.893 4.170 0.005 0.000 0.251 112 I C 2.599 178.837 176.117 0.201 0.000 1.139 112 I CA 1.020 62.436 61.300 0.193 0.000 1.438 112 I CB -0.474 37.665 38.000 0.232 0.000 1.085 112 I HN 0.268 nan 8.210 nan 0.000 0.427 113 H N 0.724 119.843 119.070 0.083 0.000 2.270 113 H HA -0.153 4.405 4.556 0.003 0.000 0.299 113 H C 2.235 177.593 175.328 0.050 0.000 1.077 113 H CA 2.111 58.200 56.048 0.068 0.000 1.294 113 H CB -0.301 29.474 29.762 0.021 0.000 1.371 113 H HN -0.017 nan 8.280 nan 0.000 0.491 114 V N 0.872 120.877 119.914 0.152 0.000 2.250 114 V HA -0.335 3.788 4.120 0.005 0.000 0.250 114 V C 2.780 178.832 176.094 -0.071 0.000 1.060 114 V CA 2.091 64.398 62.300 0.011 0.000 1.030 114 V CB -0.800 30.998 31.823 -0.042 0.000 0.643 114 V HN 0.420 nan 8.190 nan 0.000 0.445 115 L N -0.883 120.281 121.223 -0.099 0.000 2.012 115 L HA -0.263 4.080 4.340 0.005 0.000 0.210 115 L C 2.487 179.148 176.870 -0.348 0.000 1.073 115 L CA 2.578 57.228 54.840 -0.317 0.000 0.748 115 L CB -0.963 40.658 42.059 -0.730 0.000 0.891 115 L HN 0.524 nan 8.230 nan 0.000 0.431 116 H N 0.255 119.203 119.070 -0.203 0.000 2.253 116 H HA -0.166 4.395 4.556 0.009 0.000 0.299 116 H C 2.447 177.718 175.328 -0.095 0.000 1.064 116 H CA 2.240 58.282 56.048 -0.010 0.000 1.264 116 H CB 0.003 29.824 29.762 0.098 0.000 1.371 116 H HN 0.208 nan 8.280 nan 0.000 0.493 117 S N 0.455 116.123 115.700 -0.053 0.000 2.426 117 S HA -0.336 4.137 4.470 0.005 0.000 0.253 117 S C 2.010 176.502 174.600 -0.179 0.000 1.104 117 S CA 2.078 60.203 58.200 -0.126 0.000 1.158 117 S CB -0.461 62.661 63.200 -0.130 0.000 1.043 117 S HN 0.473 nan 8.310 nan 0.000 0.443 118 R N 0.332 120.702 120.500 -0.218 0.000 2.297 118 R HA 0.144 4.487 4.340 0.005 0.000 0.197 118 R C -0.258 175.671 176.300 -0.619 0.000 0.943 118 R CA 0.419 56.299 56.100 -0.367 0.000 1.038 118 R CB 0.195 30.257 30.300 -0.396 0.000 0.957 118 R HN 0.530 nan 8.270 nan 0.000 0.484 119 H N -1.258 117.696 119.070 -0.193 0.000 2.538 119 H HA 0.154 4.713 4.556 0.004 0.000 0.239 119 H C -2.048 173.194 175.328 -0.142 0.000 1.401 119 H CA -1.602 54.366 56.048 -0.133 0.000 1.499 119 H CB 1.308 31.003 29.762 -0.113 0.000 1.624 119 H HN -0.051 nan 8.280 nan 0.000 0.524 120 P HA -0.160 nan 4.420 nan 0.000 0.211 120 P C 1.868 179.129 177.300 -0.065 0.000 1.179 120 P CA 1.793 64.780 63.100 -0.188 0.000 0.910 120 P CB 0.215 31.834 31.700 -0.133 0.000 0.785 121 G N 0.053 108.856 108.800 0.005 0.000 2.394 121 G HA2 -0.181 3.782 3.960 0.005 0.000 0.214 121 G HA3 -0.181 3.782 3.960 0.005 0.000 0.214 121 G C 1.150 176.111 174.900 0.101 0.000 1.176 121 G CA 0.778 45.905 45.100 0.045 0.000 0.786 121 G HN 0.225 nan 8.290 nan 0.000 0.533 122 D N -0.185 120.311 120.400 0.160 0.000 2.221 122 D HA -0.101 4.542 4.640 0.005 0.000 0.204 122 D C 0.359 176.839 176.300 0.301 0.000 0.982 122 D CA 0.591 54.730 54.000 0.231 0.000 0.857 122 D CB 0.048 40.990 40.800 0.237 0.000 0.934 122 D HN 0.361 nan 8.370 nan 0.000 0.475 123 F N 1.503 121.479 119.950 0.044 0.000 2.471 123 F HA 0.377 4.908 4.527 0.006 0.000 0.318 123 F C 1.033 176.881 175.800 0.079 0.000 1.308 123 F CA -0.776 57.255 58.000 0.051 0.000 1.162 123 F CB 0.778 39.803 39.000 0.042 0.000 1.383 123 F HN -0.241 nan 8.300 nan 0.000 0.552 124 G N 0.510 109.290 108.800 -0.034 0.000 2.525 124 G HA2 0.293 4.256 3.960 0.005 0.000 0.276 124 G HA3 0.293 4.256 3.960 0.005 0.000 0.276 124 G C 1.156 175.954 174.900 -0.169 0.000 1.388 124 G CA 0.061 45.142 45.100 -0.031 0.000 1.050 124 G HN 0.569 nan 8.290 nan 0.000 0.520 125 A N -0.079 122.679 122.820 -0.104 0.000 1.917 125 A HA -0.169 4.154 4.320 0.005 0.000 0.219 125 A C 2.103 179.589 177.584 -0.164 0.000 1.182 125 A CA 2.504 54.463 52.037 -0.130 0.000 0.633 125 A CB -0.732 18.231 19.000 -0.062 0.000 0.819 125 A HN 0.765 nan 8.150 nan 0.000 0.448 126 D N 0.577 120.890 120.400 -0.143 0.000 2.106 126 D HA -0.154 4.489 4.640 0.005 0.000 0.191 126 D C 1.948 178.137 176.300 -0.184 0.000 0.997 126 D CA 1.855 55.775 54.000 -0.132 0.000 0.834 126 D CB -0.895 39.852 40.800 -0.088 0.000 0.956 126 D HN 0.423 nan 8.370 nan 0.000 0.448 127 A N 0.598 123.251 122.820 -0.280 0.000 1.873 127 A HA -0.225 4.098 4.320 0.005 0.000 0.215 127 A C 2.382 179.643 177.584 -0.538 0.000 1.186 127 A CA 2.043 53.847 52.037 -0.389 0.000 0.616 127 A CB -1.015 17.646 19.000 -0.565 0.000 0.823 127 A HN 0.364 nan 8.150 nan 0.000 0.442 128 Q N -0.583 118.764 119.800 -0.754 0.000 2.077 128 Q HA -0.166 4.177 4.340 0.005 0.000 0.206 128 Q C 1.992 177.901 176.000 -0.152 0.000 0.989 128 Q CA 2.238 57.754 55.803 -0.478 0.000 0.853 128 Q CB -0.585 27.977 28.738 -0.294 0.000 0.907 128 Q HN 0.594 nan 8.270 nan 0.000 0.418 129 G N -0.253 108.456 108.800 -0.151 0.000 2.394 129 G HA2 -0.186 3.777 3.960 0.005 0.000 0.214 129 G HA3 -0.186 3.777 3.960 0.005 0.000 0.214 129 G C 1.416 176.255 174.900 -0.100 0.000 1.176 129 G CA 0.808 45.851 45.100 -0.095 0.000 0.786 129 G HN 0.517 nan 8.290 nan 0.000 0.533 130 A N 0.776 123.519 122.820 -0.128 0.000 1.859 130 A HA -0.172 4.151 4.320 0.005 0.000 0.218 130 A C 2.358 179.866 177.584 -0.126 0.000 1.209 130 A CA 2.793 54.733 52.037 -0.161 0.000 0.639 130 A CB -0.655 18.261 19.000 -0.140 0.000 0.835 130 A HN 0.403 nan 8.150 nan 0.000 0.450 131 M N 0.464 120.046 119.600 -0.031 0.000 2.113 131 M HA -0.264 4.219 4.480 0.005 0.000 0.255 131 M C 1.777 178.094 176.300 0.029 0.000 1.073 131 M CA 2.733 58.073 55.300 0.067 0.000 1.091 131 M CB -0.975 31.799 32.600 0.291 0.000 1.309 131 M HN 0.621 nan 8.290 nan 0.000 0.407 132 N N -0.606 118.108 118.700 0.023 0.000 2.069 132 N HA -0.188 4.555 4.740 0.005 0.000 0.191 132 N C 1.520 177.021 175.510 -0.015 0.000 1.031 132 N CA 2.024 55.086 53.050 0.021 0.000 0.852 132 N CB -0.100 38.399 38.487 0.021 0.000 1.018 132 N HN 0.486 nan 8.380 nan 0.000 0.423 133 K N 0.090 120.451 120.400 -0.065 0.000 1.987 133 K HA -0.165 4.158 4.320 0.005 0.000 0.216 133 K C 2.157 178.696 176.600 -0.102 0.000 1.051 133 K CA 1.565 57.791 56.287 -0.102 0.000 0.942 133 K CB -0.531 31.868 32.500 -0.168 0.000 0.722 133 K HN 0.306 nan 8.250 nan 0.000 0.444 134 A N 1.765 124.478 122.820 -0.177 0.000 1.896 134 A HA -0.253 4.070 4.320 0.005 0.000 0.220 134 A C 2.193 179.803 177.584 0.044 0.000 1.206 134 A CA 1.878 53.840 52.037 -0.125 0.000 0.647 134 A CB -1.068 17.824 19.000 -0.181 0.000 0.828 134 A HN 0.242 nan 8.150 nan 0.000 0.455 135 L N -0.884 120.357 121.223 0.029 0.000 1.989 135 L HA -0.237 4.107 4.340 0.005 0.000 0.211 135 L C 2.709 179.678 176.870 0.164 0.000 1.071 135 L CA 1.956 56.848 54.840 0.086 0.000 0.749 135 L CB -0.972 41.108 42.059 0.035 0.000 0.890 135 L HN 0.514 nan 8.230 nan 0.000 0.431 136 E N 0.162 120.417 120.200 0.092 0.000 2.160 136 E HA -0.264 4.089 4.350 0.005 0.000 0.195 136 E C 2.177 178.826 176.600 0.082 0.000 0.991 136 E CA 1.253 57.695 56.400 0.071 0.000 0.810 136 E CB -0.242 29.480 29.700 0.036 0.000 0.742 136 E HN 0.409 nan 8.360 nan 0.000 0.466 137 L N 0.650 121.941 121.223 0.113 0.000 1.989 137 L HA -0.203 4.140 4.340 0.005 0.000 0.211 137 L C 2.406 179.367 176.870 0.151 0.000 1.071 137 L CA 1.608 56.543 54.840 0.158 0.000 0.749 137 L CB -0.479 41.717 42.059 0.228 0.000 0.890 137 L HN 0.059 nan 8.230 nan 0.000 0.431 138 F N 0.500 120.440 119.950 -0.016 0.000 2.126 138 F HA -0.205 4.324 4.527 0.003 0.000 0.299 138 F C 2.494 178.211 175.800 -0.138 0.000 1.096 138 F CA 1.709 59.627 58.000 -0.137 0.000 1.255 138 F CB -0.389 38.555 39.000 -0.094 0.000 0.997 138 F HN -0.007 nan 8.300 nan 0.000 0.479 139 R N 0.544 121.030 120.500 -0.025 0.000 2.082 139 R HA -0.223 4.120 4.340 0.005 0.000 0.234 139 R C 2.366 178.557 176.300 -0.182 0.000 1.136 139 R CA 2.011 58.032 56.100 -0.132 0.000 0.935 139 R CB -0.631 29.669 30.300 0.000 0.000 0.842 139 R HN 0.282 nan 8.270 nan 0.000 0.430 140 K N 0.705 121.052 120.400 -0.087 0.000 2.032 140 K HA -0.236 4.087 4.320 0.005 0.000 0.218 140 K C 1.636 178.175 176.600 -0.102 0.000 1.054 140 K CA 2.374 58.622 56.287 -0.066 0.000 0.941 140 K CB -0.129 32.370 32.500 -0.001 0.000 0.720 140 K HN 0.078 nan 8.250 nan 0.000 0.449 141 D N 0.234 120.563 120.400 -0.119 0.000 2.117 141 D HA -0.137 4.506 4.640 0.005 0.000 0.197 141 D C 1.915 178.093 176.300 -0.205 0.000 0.987 141 D CA 1.092 55.015 54.000 -0.129 0.000 0.829 141 D CB -0.105 40.629 40.800 -0.110 0.000 0.961 141 D HN 0.302 nan 8.370 nan 0.000 0.460 142 I N 0.867 121.212 120.570 -0.375 0.000 2.315 142 I HA -0.219 3.954 4.170 0.005 0.000 0.248 142 I C 2.348 178.192 176.117 -0.456 0.000 1.117 142 I CA 0.664 61.688 61.300 -0.460 0.000 1.404 142 I CB -0.231 37.340 38.000 -0.716 0.000 1.071 142 I HN -0.069 nan 8.210 nan 0.000 0.419 143 A N 1.114 123.705 122.820 -0.381 0.000 1.865 143 A HA -0.231 4.092 4.320 0.005 0.000 0.217 143 A C 2.602 180.146 177.584 -0.067 0.000 1.191 143 A CA 2.071 53.959 52.037 -0.250 0.000 0.623 143 A CB -0.907 17.989 19.000 -0.172 0.000 0.826 143 A HN 0.426 nan 8.150 nan 0.000 0.444 144 A N -0.343 122.447 122.820 -0.050 0.000 1.859 144 A HA -0.266 4.057 4.320 0.005 0.000 0.217 144 A C 2.103 179.719 177.584 0.053 0.000 1.198 144 A CA 2.688 54.730 52.037 0.007 0.000 0.629 144 A CB -0.557 18.442 19.000 -0.002 0.000 0.830 144 A HN 0.393 nan 8.150 nan 0.000 0.446 145 K N -0.758 119.671 120.400 0.049 0.000 2.074 145 K HA -0.150 4.173 4.320 0.005 0.000 0.209 145 K C 1.701 178.424 176.600 0.206 0.000 1.048 145 K CA 1.730 58.077 56.287 0.099 0.000 0.926 145 K CB -0.831 31.709 32.500 0.067 0.000 0.713 145 K HN 0.724 nan 8.250 nan 0.000 0.444 146 Y N 0.642 120.944 120.300 0.004 0.000 2.030 146 Y HA -0.362 4.192 4.550 0.006 0.000 0.274 146 Y C 2.526 178.500 175.900 0.124 0.000 1.153 146 Y CA 1.771 59.914 58.100 0.070 0.000 1.115 146 Y CB -0.239 38.247 38.460 0.042 0.000 0.969 146 Y HN 0.121 nan 8.280 nan 0.000 0.488 147 K N 0.671 121.213 120.400 0.237 0.000 1.990 147 K HA -0.387 3.936 4.320 0.005 0.000 0.225 147 K C 2.037 178.694 176.600 0.096 0.000 1.053 147 K CA 2.348 58.710 56.287 0.125 0.000 0.982 147 K CB -0.522 32.026 32.500 0.081 0.000 0.734 147 K HN 0.376 nan 8.250 nan 0.000 0.448 148 E N 0.390 120.641 120.200 0.085 0.000 2.170 148 E HA -0.299 4.054 4.350 0.005 0.000 0.229 148 E C 1.963 178.603 176.600 0.066 0.000 1.074 148 E CA 2.556 58.993 56.400 0.062 0.000 0.930 148 E CB -0.459 29.277 29.700 0.059 0.000 0.806 148 E HN 0.477 nan 8.360 nan 0.000 0.478 149 L N -0.717 120.576 121.223 0.117 0.000 2.261 149 L HA -0.066 4.277 4.340 0.005 0.000 0.216 149 L C 1.811 178.738 176.870 0.094 0.000 1.114 149 L CA 0.843 55.786 54.840 0.172 0.000 0.777 149 L CB -0.468 41.725 42.059 0.225 0.000 0.910 149 L HN 0.650 nan 8.230 nan 0.000 0.440 150 G N -1.741 107.063 108.800 0.007 0.000 2.141 150 G HA2 -0.249 3.714 3.960 0.005 0.000 0.195 150 G HA3 -0.249 3.714 3.960 0.005 0.000 0.195 150 G C -0.188 174.456 174.900 -0.427 0.000 1.012 150 G CA -0.405 44.562 45.100 -0.221 0.000 0.696 150 G HN 0.286 nan 8.290 nan 0.000 0.508 151 Y N -1.135 119.102 120.300 -0.105 0.000 2.699 151 Y HA 0.712 5.265 4.550 0.004 0.000 0.326 151 Y C 1.192 177.100 175.900 0.014 0.000 1.141 151 Y CA -0.553 57.459 58.100 -0.146 0.000 1.246 151 Y CB 0.934 39.096 38.460 -0.496 0.000 1.426 151 Y HN 0.313 nan 8.280 nan 0.000 0.559 152 Q N 0.098 120.045 119.800 0.246 0.000 2.235 152 Q HA -0.084 4.259 4.340 0.005 0.000 0.293 152 Q C -0.174 175.878 176.000 0.086 0.000 1.193 152 Q CA 0.153 56.078 55.803 0.204 0.000 0.631 152 Q CB -1.323 27.509 28.738 0.157 0.000 0.921 152 Q HN 1.015 nan 8.270 nan 0.000 0.333 153 G N 0.000 108.836 108.800 0.060 0.000 5.446 153 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 153 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 153 G CA 0.000 45.115 45.100 0.026 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925