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 1swm_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 0.000 176.059 176.094 -0.058 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.843 31.823 0.034 0.000 1.184 2 L N 3.303 124.453 121.223 -0.121 0.000 2.379 2 L HA 0.824 5.165 4.340 0.002 0.000 0.269 2 L C 1.050 177.828 176.870 -0.154 0.000 1.084 2 L CA 0.857 55.494 54.840 -0.338 0.000 0.802 2 L CB 1.797 43.225 42.059 -1.053 0.000 1.175 2 L HN 1.129 nan 8.230 nan 0.000 0.448 3 S N -0.021 115.601 115.700 -0.130 0.000 2.645 3 S HA 0.207 4.678 4.470 0.002 0.000 0.266 3 S C 0.910 175.570 174.600 0.099 0.000 1.258 3 S CA -0.390 57.814 58.200 0.007 0.000 0.990 3 S CB 0.926 64.121 63.200 -0.007 0.000 0.967 3 S HN 0.614 nan 8.310 nan 0.000 0.556 4 E N 1.221 121.516 120.200 0.158 0.000 2.118 4 E HA -0.031 4.320 4.350 0.002 0.000 0.195 4 E C 2.032 178.729 176.600 0.160 0.000 0.992 4 E CA 1.812 58.338 56.400 0.210 0.000 0.804 4 E CB -1.107 28.677 29.700 0.140 0.000 0.741 4 E HN 0.850 nan 8.360 nan 0.000 0.458 5 G N 0.042 108.889 108.800 0.078 0.000 2.418 5 G HA2 -0.277 3.684 3.960 0.002 0.000 0.217 5 G HA3 -0.277 3.684 3.960 0.002 0.000 0.217 5 G C 1.387 176.299 174.900 0.021 0.000 1.158 5 G CA 0.852 45.977 45.100 0.043 0.000 0.771 5 G HN 0.328 nan 8.290 nan 0.000 0.545 6 E N -0.564 119.614 120.200 -0.037 0.000 2.107 6 E HA -0.085 4.267 4.350 0.002 0.000 0.191 6 E C 2.150 178.698 176.600 -0.085 0.000 0.982 6 E CA 0.444 56.775 56.400 -0.115 0.000 0.809 6 E CB -0.173 29.379 29.700 -0.246 0.000 0.756 6 E HN 0.698 nan 8.360 nan 0.000 0.459 7 W N 1.589 122.900 121.300 0.018 0.000 2.374 7 W HA -0.161 4.504 4.660 0.008 0.000 0.288 7 W C 2.359 178.903 176.519 0.042 0.000 1.218 7 W CA 0.687 58.046 57.345 0.022 0.000 1.245 7 W CB 0.066 29.534 29.460 0.013 0.000 1.126 7 W HN 0.119 nan 8.180 nan 0.000 0.545 8 Q N 0.099 120.051 119.800 0.253 0.000 2.124 8 Q HA -0.190 4.151 4.340 0.002 0.000 0.202 8 Q C 2.159 178.266 176.000 0.179 0.000 0.977 8 Q CA 1.426 57.341 55.803 0.187 0.000 0.850 8 Q CB -0.536 28.272 28.738 0.118 0.000 0.901 8 Q HN 0.395 nan 8.270 nan 0.000 0.429 9 L N -0.320 120.981 121.223 0.130 0.000 2.083 9 L HA -0.180 4.162 4.340 0.002 0.000 0.209 9 L C 2.307 179.302 176.870 0.209 0.000 1.083 9 L CA 0.707 55.626 54.840 0.131 0.000 0.752 9 L CB -0.443 41.650 42.059 0.057 0.000 0.899 9 L HN 0.093 nan 8.230 nan 0.000 0.433 10 V N 0.084 120.115 119.914 0.196 0.000 2.307 10 V HA -0.269 3.852 4.120 0.002 0.000 0.245 10 V C 2.305 178.568 176.094 0.282 0.000 1.045 10 V CA 1.657 64.099 62.300 0.237 0.000 1.024 10 V CB -0.337 31.614 31.823 0.214 0.000 0.651 10 V HN 0.351 nan 8.190 nan 0.000 0.449 11 L N -0.728 120.661 121.223 0.278 0.000 2.217 11 L HA -0.126 4.215 4.340 0.002 0.000 0.211 11 L C 2.478 179.485 176.870 0.229 0.000 1.107 11 L CA 1.423 56.412 54.840 0.248 0.000 0.783 11 L CB -0.695 41.480 42.059 0.193 0.000 0.919 11 L HN 0.476 nan 8.230 nan 0.000 0.442 12 H N -0.484 118.669 119.070 0.139 0.000 2.326 12 H HA -0.161 4.395 4.556 0.001 0.000 0.301 12 H C 2.206 177.574 175.328 0.067 0.000 1.081 12 H CA 1.938 58.042 56.048 0.094 0.000 1.334 12 H CB 0.003 29.814 29.762 0.082 0.000 1.385 12 H HN 0.014 nan 8.280 nan 0.000 0.504 13 V N 0.567 120.558 119.914 0.129 0.000 2.343 13 V HA -0.216 3.906 4.120 0.002 0.000 0.247 13 V C 2.143 178.139 176.094 -0.163 0.000 1.051 13 V CA 1.985 64.264 62.300 -0.035 0.000 1.036 13 V CB -0.631 31.262 31.823 0.118 0.000 0.654 13 V HN 0.709 nan 8.190 nan 0.000 0.451 14 W N 0.400 121.607 121.300 -0.155 0.000 2.342 14 W HA -0.239 4.421 4.660 0.000 0.000 0.297 14 W C 2.347 178.736 176.519 -0.216 0.000 1.213 14 W CA 1.910 59.145 57.345 -0.183 0.000 1.251 14 W CB -0.327 29.078 29.460 -0.091 0.000 1.136 14 W HN 0.428 nan 8.180 nan 0.000 0.526 15 A N 0.569 123.343 122.820 -0.076 0.000 2.019 15 A HA -0.218 4.103 4.320 0.002 0.000 0.219 15 A C 1.895 179.312 177.584 -0.278 0.000 1.164 15 A CA 1.641 53.588 52.037 -0.150 0.000 0.644 15 A CB -0.524 18.417 19.000 -0.099 0.000 0.805 15 A HN 0.067 nan 8.150 nan 0.000 0.449 16 K N -0.309 119.860 120.400 -0.384 0.000 2.062 16 K HA 0.022 4.343 4.320 0.002 0.000 0.205 16 K C 1.919 178.210 176.600 -0.514 0.000 1.051 16 K CA 1.117 57.165 56.287 -0.399 0.000 0.941 16 K CB -1.191 30.963 32.500 -0.578 0.000 0.719 16 K HN 0.319 nan 8.250 nan 0.000 0.440 17 V N 2.018 121.407 119.914 -0.874 0.000 2.332 17 V HA -0.224 3.897 4.120 0.002 0.000 0.248 17 V C 2.013 177.588 176.094 -0.866 0.000 1.055 17 V CA 1.707 63.219 62.300 -1.312 0.000 1.038 17 V CB -0.453 30.307 31.823 -1.771 0.000 0.651 17 V HN 0.394 nan 8.190 nan 0.000 0.450 18 E N 0.014 119.820 120.200 -0.657 0.000 2.331 18 E HA -0.180 4.171 4.350 0.002 0.000 0.199 18 E C 2.161 178.642 176.600 -0.198 0.000 1.008 18 E CA 1.019 57.207 56.400 -0.354 0.000 0.843 18 E CB -0.223 29.344 29.700 -0.221 0.000 0.761 18 E HN 0.643 nan 8.360 nan 0.000 0.507 19 A N 1.012 123.725 122.820 -0.179 0.000 2.119 19 A HA -0.103 4.218 4.320 0.002 0.000 0.217 19 A C 1.004 178.571 177.584 -0.029 0.000 1.153 19 A CA 0.893 52.885 52.037 -0.075 0.000 0.692 19 A CB 0.405 19.382 19.000 -0.038 0.000 0.799 19 A HN 0.078 nan 8.150 nan 0.000 0.458 20 D N -1.267 119.126 120.400 -0.012 0.000 3.118 20 D HA 0.229 4.870 4.640 0.002 0.000 0.259 20 D C 0.728 177.092 176.300 0.107 0.000 1.292 20 D CA -0.168 53.870 54.000 0.064 0.000 0.784 20 D CB 0.129 40.998 40.800 0.114 0.000 1.413 20 D HN -0.106 nan 8.370 nan 0.000 0.583 21 V N 1.187 121.082 119.914 -0.032 0.000 2.287 21 V HA -0.222 3.899 4.120 0.002 0.000 0.248 21 V C 2.674 178.768 176.094 -0.000 0.000 1.053 21 V CA 2.307 64.566 62.300 -0.068 0.000 1.027 21 V CB -0.765 31.012 31.823 -0.077 0.000 0.646 21 V HN 0.519 nan 8.190 nan 0.000 0.447 22 A N 0.671 123.492 122.820 0.002 0.000 1.883 22 A HA -0.121 4.200 4.320 0.002 0.000 0.217 22 A C 2.445 180.019 177.584 -0.018 0.000 1.186 22 A CA 2.118 54.151 52.037 -0.006 0.000 0.624 22 A CB -1.330 17.666 19.000 -0.006 0.000 0.822 22 A HN 0.539 nan 8.150 nan 0.000 0.444 23 G N -1.480 107.307 108.800 -0.022 0.000 2.418 23 G HA2 -0.212 3.749 3.960 0.002 0.000 0.217 23 G HA3 -0.212 3.749 3.960 0.002 0.000 0.217 23 G C 1.382 176.207 174.900 -0.125 0.000 1.158 23 G CA 1.302 46.349 45.100 -0.088 0.000 0.771 23 G HN 0.701 nan 8.290 nan 0.000 0.545 24 H N 0.023 119.024 119.070 -0.115 0.000 2.389 24 H HA 0.066 4.622 4.556 0.001 0.000 0.299 24 H C 2.815 178.071 175.328 -0.121 0.000 1.081 24 H CA 1.277 57.247 56.048 -0.131 0.000 1.345 24 H CB -0.222 29.424 29.762 -0.194 0.000 1.393 24 H HN 0.351 nan 8.280 nan 0.000 0.520 25 G N -0.084 108.728 108.800 0.020 0.000 2.418 25 G HA2 -0.293 3.668 3.960 0.002 0.000 0.217 25 G HA3 -0.293 3.668 3.960 0.002 0.000 0.217 25 G C 1.573 176.423 174.900 -0.083 0.000 1.158 25 G CA 0.663 45.742 45.100 -0.035 0.000 0.771 25 G HN 0.390 nan 8.290 nan 0.000 0.545 26 Q N -0.038 119.711 119.800 -0.085 0.000 2.020 26 Q HA -0.149 4.192 4.340 0.002 0.000 0.202 26 Q C 2.110 178.029 176.000 -0.135 0.000 0.982 26 Q CA 1.713 57.446 55.803 -0.117 0.000 0.838 26 Q CB -0.099 28.584 28.738 -0.093 0.000 0.899 26 Q HN 0.323 nan 8.270 nan 0.000 0.423 27 D N 0.215 120.546 120.400 -0.115 0.000 2.144 27 D HA -0.141 4.500 4.640 0.002 0.000 0.199 27 D C 1.873 178.113 176.300 -0.100 0.000 0.984 27 D CA 0.959 54.895 54.000 -0.106 0.000 0.834 27 D CB -0.185 40.548 40.800 -0.112 0.000 0.955 27 D HN 0.328 nan 8.370 nan 0.000 0.465 28 I N 0.448 120.964 120.570 -0.090 0.000 2.142 28 I HA -0.258 3.913 4.170 0.002 0.000 0.240 28 I C 2.412 178.409 176.117 -0.200 0.000 1.078 28 I CA 0.843 62.092 61.300 -0.085 0.000 1.343 28 I CB -0.209 37.769 38.000 -0.037 0.000 1.046 28 I HN -0.010 nan 8.210 nan 0.000 0.405 29 L N 0.239 121.276 121.223 -0.310 0.000 2.083 29 L HA -0.223 4.118 4.340 0.002 0.000 0.209 29 L C 2.521 178.896 176.870 -0.824 0.000 1.083 29 L CA 1.429 55.861 54.840 -0.681 0.000 0.752 29 L CB -0.463 41.181 42.059 -0.692 0.000 0.899 29 L HN 0.249 nan 8.230 nan 0.000 0.433 30 I N -0.379 119.947 120.570 -0.407 0.000 2.226 30 I HA -0.281 3.890 4.170 0.002 0.000 0.245 30 I C 2.808 178.833 176.117 -0.153 0.000 1.100 30 I CA 0.887 62.058 61.300 -0.215 0.000 1.374 30 I CB -0.210 37.718 38.000 -0.119 0.000 1.057 30 I HN 0.230 nan 8.210 nan 0.000 0.413 31 R N 1.394 121.802 120.500 -0.152 0.000 2.081 31 R HA -0.192 4.149 4.340 0.002 0.000 0.235 31 R C 2.101 178.340 176.300 -0.101 0.000 1.131 31 R CA 1.653 57.689 56.100 -0.106 0.000 0.960 31 R CB -0.874 29.392 30.300 -0.057 0.000 0.856 31 R HN 0.249 nan 8.270 nan 0.000 0.436 32 L N -0.262 120.871 121.223 -0.151 0.000 2.017 32 L HA -0.027 4.314 4.340 0.002 0.000 0.208 32 L C 1.775 178.675 176.870 0.050 0.000 1.073 32 L CA 1.767 56.573 54.840 -0.056 0.000 0.745 32 L CB -0.688 41.261 42.059 -0.183 0.000 0.894 32 L HN 0.145 nan 8.230 nan 0.000 0.432 33 F N 0.068 120.002 119.950 -0.027 0.000 2.234 33 F HA -0.098 4.430 4.527 0.002 0.000 0.299 33 F C 2.409 178.164 175.800 -0.074 0.000 1.087 33 F CA 1.021 58.995 58.000 -0.044 0.000 1.340 33 F CB -0.974 37.977 39.000 -0.082 0.000 1.031 33 F HN 0.110 nan 8.300 nan 0.000 0.500 34 K N -0.417 120.026 120.400 0.071 0.000 2.116 34 K HA -0.020 4.301 4.320 0.002 0.000 0.203 34 K C 2.201 178.723 176.600 -0.130 0.000 1.052 34 K CA 1.191 57.463 56.287 -0.026 0.000 0.952 34 K CB -0.213 32.259 32.500 -0.047 0.000 0.729 34 K HN 0.068 nan 8.250 nan 0.000 0.446 35 S N -0.045 115.530 115.700 -0.208 0.000 2.387 35 S HA -0.048 4.424 4.470 0.002 0.000 0.226 35 S C 0.425 174.528 174.600 -0.827 0.000 1.026 35 S CA 0.790 58.697 58.200 -0.488 0.000 0.972 35 S CB -0.018 62.852 63.200 -0.550 0.000 0.814 35 S HN 0.311 nan 8.310 nan 0.000 0.477 36 H N -0.166 118.786 119.070 -0.197 0.000 2.488 36 H HA 0.246 4.802 4.556 -0.000 0.000 0.237 36 H C -2.396 172.881 175.328 -0.085 0.000 1.395 36 H CA -1.722 54.173 56.048 -0.255 0.000 1.491 36 H CB 0.907 30.363 29.762 -0.510 0.000 1.567 36 H HN 0.149 nan 8.280 nan 0.000 0.508 37 P HA -0.206 nan 4.420 nan 0.000 0.218 37 P C 1.679 179.015 177.300 0.060 0.000 1.146 37 P CA 1.140 64.262 63.100 0.036 0.000 0.813 37 P CB 0.401 32.101 31.700 -0.001 0.000 0.778 38 E N 0.163 120.403 120.200 0.068 0.000 2.265 38 E HA -0.164 4.187 4.350 0.002 0.000 0.196 38 E C 1.400 178.065 176.600 0.107 0.000 0.996 38 E CA 1.938 58.401 56.400 0.105 0.000 0.832 38 E CB -1.582 28.214 29.700 0.161 0.000 0.756 38 E HN 0.339 nan 8.360 nan 0.000 0.491 39 T N -0.226 114.356 114.554 0.046 0.000 2.867 39 T HA -0.120 4.231 4.350 0.002 0.000 0.268 39 T C 1.979 176.899 174.700 0.366 0.000 1.057 39 T CA 0.982 63.164 62.100 0.137 0.000 1.136 39 T CB -0.408 68.584 68.868 0.207 0.000 0.874 39 T HN 0.146 nan 8.240 nan 0.000 0.466 40 L N 1.403 122.732 121.223 0.176 0.000 2.191 40 L HA 0.115 4.456 4.340 0.002 0.000 0.212 40 L C 2.351 179.269 176.870 0.080 0.000 1.103 40 L CA 1.699 56.453 54.840 -0.143 0.000 0.769 40 L CB -0.969 40.812 42.059 -0.462 0.000 0.908 40 L HN 0.133 nan 8.230 nan 0.000 0.438 41 E N -0.317 119.951 120.200 0.112 0.000 2.265 41 E HA -0.156 4.195 4.350 0.002 0.000 0.196 41 E C 1.837 178.512 176.600 0.124 0.000 0.996 41 E CA 0.693 57.159 56.400 0.110 0.000 0.832 41 E CB -0.071 29.694 29.700 0.109 0.000 0.756 41 E HN 0.300 nan 8.360 nan 0.000 0.491 42 K N -0.555 119.940 120.400 0.157 0.000 2.439 42 K HA -0.008 4.313 4.320 0.002 0.000 0.197 42 K C -0.250 176.234 176.600 -0.193 0.000 1.041 42 K CA 0.273 56.561 56.287 0.001 0.000 0.970 42 K CB 0.003 32.491 32.500 -0.020 0.000 0.773 42 K HN 0.115 nan 8.250 nan 0.000 0.479 43 F N 1.381 121.353 119.950 0.037 0.000 2.293 43 F HA 0.153 4.681 4.527 0.001 0.000 0.370 43 F C 1.074 176.817 175.800 -0.095 0.000 1.090 43 F CA -0.722 57.259 58.000 -0.032 0.000 1.133 43 F CB 1.137 40.190 39.000 0.088 0.000 1.360 43 F HN -0.161 nan 8.300 nan 0.000 0.489 44 D N 1.644 122.051 120.400 0.012 0.000 2.218 44 D HA -0.168 4.473 4.640 0.002 0.000 0.204 44 D C 2.314 178.585 176.300 -0.049 0.000 0.976 44 D CA 1.026 55.019 54.000 -0.010 0.000 0.853 44 D CB 0.043 40.819 40.800 -0.040 0.000 0.939 44 D HN 0.540 nan 8.370 nan 0.000 0.481 45 R N -0.351 120.041 120.500 -0.181 0.000 2.189 45 R HA -0.059 4.283 4.340 0.002 0.000 0.218 45 R C 0.942 176.989 176.300 -0.421 0.000 1.074 45 R CA 0.958 56.822 56.100 -0.394 0.000 0.991 45 R CB -0.255 29.715 30.300 -0.551 0.000 0.883 45 R HN 0.102 nan 8.270 nan 0.000 0.457 46 F N 0.584 120.606 119.950 0.119 0.000 2.706 46 F HA 0.408 4.936 4.527 0.002 0.000 0.313 46 F C 1.434 177.142 175.800 -0.154 0.000 1.096 46 F CA -0.796 57.173 58.000 -0.051 0.000 1.219 46 F CB 0.423 39.257 39.000 -0.275 0.000 1.051 46 F HN -0.179 nan 8.300 nan 0.000 0.568 47 K N 0.530 121.008 120.400 0.129 0.000 2.281 47 K HA -0.181 4.140 4.320 0.002 0.000 0.203 47 K C 1.746 178.371 176.600 0.043 0.000 1.046 47 K CA 1.433 57.748 56.287 0.048 0.000 0.938 47 K CB -0.407 32.139 32.500 0.078 0.000 0.737 47 K HN 0.483 nan 8.250 nan 0.000 0.458 48 H N -0.084 118.995 119.070 0.015 0.000 2.551 48 H HA 0.082 4.639 4.556 0.002 0.000 0.266 48 H C 0.412 175.747 175.328 0.012 0.000 0.977 48 H CA -0.036 56.019 56.048 0.012 0.000 1.163 48 H CB -0.560 29.213 29.762 0.017 0.000 1.381 48 H HN 0.016 nan 8.280 nan 0.000 0.581 49 L N 1.719 122.652 121.223 -0.484 0.000 2.319 49 L HA 0.165 4.506 4.340 0.002 0.000 0.280 49 L C 1.302 178.076 176.870 -0.160 0.000 1.099 49 L CA -0.092 54.544 54.840 -0.340 0.000 0.828 49 L CB 1.263 43.113 42.059 -0.348 0.000 1.150 49 L HN 0.053 nan 8.230 nan 0.000 0.442 50 K N 0.781 121.126 120.400 -0.091 0.000 2.329 50 K HA 0.107 4.428 4.320 0.002 0.000 0.198 50 K C 0.696 177.270 176.600 -0.043 0.000 1.085 50 K CA 0.449 56.704 56.287 -0.053 0.000 0.961 50 K CB 0.814 33.299 32.500 -0.025 0.000 0.971 50 K HN 0.793 nan 8.250 nan 0.000 0.502 51 T N -1.963 112.567 114.554 -0.040 0.000 2.950 51 T HA 0.196 4.548 4.350 0.002 0.000 0.288 51 T C 0.920 175.601 174.700 -0.032 0.000 1.035 51 T CA -0.738 61.344 62.100 -0.030 0.000 1.028 51 T CB 2.350 71.205 68.868 -0.022 0.000 1.109 51 T HN 0.108 nan 8.240 nan 0.000 0.514 52 E N 0.588 120.772 120.200 -0.026 0.000 2.106 52 E HA -0.084 4.268 4.350 0.002 0.000 0.192 52 E C 2.208 178.790 176.600 -0.030 0.000 0.984 52 E CA 1.161 57.545 56.400 -0.027 0.000 0.806 52 E CB -0.555 29.128 29.700 -0.028 0.000 0.750 52 E HN 0.791 nan 8.360 nan 0.000 0.458 53 A N 0.919 123.724 122.820 -0.025 0.000 1.933 53 A HA -0.212 4.109 4.320 0.002 0.000 0.218 53 A C 1.925 179.496 177.584 -0.021 0.000 1.175 53 A CA 1.612 53.636 52.037 -0.022 0.000 0.628 53 A CB -0.449 18.542 19.000 -0.016 0.000 0.814 53 A HN 0.334 nan 8.150 nan 0.000 0.444 54 E N -0.754 119.432 120.200 -0.024 0.000 2.106 54 E HA -0.138 4.213 4.350 0.002 0.000 0.192 54 E C 2.065 178.642 176.600 -0.038 0.000 0.984 54 E CA 1.282 57.668 56.400 -0.024 0.000 0.806 54 E CB -0.227 29.452 29.700 -0.035 0.000 0.750 54 E HN 0.666 nan 8.360 nan 0.000 0.458 55 M N 0.368 119.937 119.600 -0.052 0.000 2.117 55 M HA -0.173 4.308 4.480 0.002 0.000 0.262 55 M C 2.146 178.411 176.300 -0.057 0.000 1.065 55 M CA 1.434 56.696 55.300 -0.063 0.000 1.114 55 M CB -0.096 32.479 32.600 -0.041 0.000 1.361 55 M HN -0.097 nan 8.290 nan 0.000 0.408 56 K N 0.095 120.468 120.400 -0.045 0.000 2.211 56 K HA -0.033 4.288 4.320 0.002 0.000 0.203 56 K C 1.843 178.425 176.600 -0.029 0.000 1.050 56 K CA 1.187 57.448 56.287 -0.044 0.000 0.945 56 K CB -0.070 32.406 32.500 -0.040 0.000 0.732 56 K HN 0.291 nan 8.250 nan 0.000 0.451 57 A N 0.543 123.353 122.820 -0.016 0.000 2.169 57 A HA 0.009 4.330 4.320 0.002 0.000 0.212 57 A C 1.008 178.603 177.584 0.018 0.000 1.153 57 A CA 0.141 52.178 52.037 0.001 0.000 0.756 57 A CB 0.079 19.084 19.000 0.007 0.000 0.813 57 A HN 0.148 nan 8.150 nan 0.000 0.471 58 S N 0.162 115.873 115.700 0.018 0.000 2.481 58 S HA 0.134 4.605 4.470 0.002 0.000 0.282 58 S C 0.956 175.591 174.600 0.058 0.000 1.243 58 S CA 0.076 58.311 58.200 0.057 0.000 1.078 58 S CB 0.646 63.882 63.200 0.061 0.000 0.916 58 S HN 0.483 nan 8.310 nan 0.000 0.495 59 E N 3.870 124.117 120.200 0.078 0.000 2.158 59 E HA -0.062 4.289 4.350 0.002 0.000 0.191 59 E C 1.299 177.966 176.600 0.112 0.000 0.982 59 E CA 1.309 57.752 56.400 0.072 0.000 0.823 59 E CB -0.121 29.616 29.700 0.063 0.000 0.766 59 E HN 0.807 nan 8.360 nan 0.000 0.468 60 D N -0.743 119.758 120.400 0.168 0.000 2.144 60 D HA -0.147 4.494 4.640 0.002 0.000 0.199 60 D C 1.778 178.279 176.300 0.336 0.000 0.984 60 D CA 0.767 54.919 54.000 0.253 0.000 0.834 60 D CB -0.093 40.890 40.800 0.305 0.000 0.955 60 D HN 0.260 nan 8.370 nan 0.000 0.465 61 L N 0.987 122.336 121.223 0.209 0.000 2.046 61 L HA -0.086 4.255 4.340 0.002 0.000 0.208 61 L C 2.095 178.942 176.870 -0.039 0.000 1.077 61 L CA 1.859 56.603 54.840 -0.159 0.000 0.747 61 L CB -0.716 41.102 42.059 -0.401 0.000 0.896 61 L HN -0.065 nan 8.230 nan 0.000 0.432 62 K N -0.588 119.813 120.400 0.003 0.000 2.057 62 K HA -0.222 4.099 4.320 0.002 0.000 0.207 62 K C 2.219 178.851 176.600 0.053 0.000 1.049 62 K CA 1.581 57.871 56.287 0.005 0.000 0.931 62 K CB -0.067 32.436 32.500 0.006 0.000 0.714 62 K HN 0.273 nan 8.250 nan 0.000 0.440 63 K N -0.741 119.725 120.400 0.110 0.000 2.057 63 K HA -0.203 4.118 4.320 0.002 0.000 0.207 63 K C 2.169 178.873 176.600 0.172 0.000 1.049 63 K CA 1.695 58.061 56.287 0.132 0.000 0.931 63 K CB -0.211 32.385 32.500 0.160 0.000 0.714 63 K HN 0.263 nan 8.250 nan 0.000 0.440 64 H N -0.219 118.944 119.070 0.156 0.000 2.389 64 H HA -0.022 4.535 4.556 0.002 0.000 0.299 64 H C 1.863 177.257 175.328 0.111 0.000 1.081 64 H CA 1.731 57.895 56.048 0.194 0.000 1.345 64 H CB -0.383 29.591 29.762 0.353 0.000 1.393 64 H HN 0.265 nan 8.280 nan 0.000 0.520 65 G N -0.328 108.463 108.800 -0.014 0.000 2.422 65 G HA2 -0.220 3.741 3.960 0.002 0.000 0.218 65 G HA3 -0.220 3.741 3.960 0.002 0.000 0.218 65 G C 1.833 176.693 174.900 -0.067 0.000 1.146 65 G CA 1.102 46.154 45.100 -0.080 0.000 0.769 65 G HN 0.377 nan 8.290 nan 0.000 0.547 66 V N 0.848 120.745 119.914 -0.029 0.000 2.343 66 V HA -0.173 3.949 4.120 0.002 0.000 0.247 66 V C 3.146 179.230 176.094 -0.016 0.000 1.051 66 V CA 2.308 64.602 62.300 -0.010 0.000 1.036 66 V CB -0.840 30.991 31.823 0.014 0.000 0.654 66 V HN 0.379 nan 8.190 nan 0.000 0.451 67 T N 0.043 114.569 114.554 -0.046 0.000 2.684 67 T HA -0.180 4.171 4.350 0.002 0.000 0.267 67 T C 1.949 176.610 174.700 -0.064 0.000 1.036 67 T CA 1.771 63.846 62.100 -0.041 0.000 1.148 67 T CB -0.243 68.594 68.868 -0.053 0.000 0.863 67 T HN 0.280 nan 8.240 nan 0.000 0.436 68 V N 1.567 121.379 119.914 -0.169 0.000 2.295 68 V HA -0.115 4.006 4.120 0.002 0.000 0.246 68 V C 2.504 178.604 176.094 0.011 0.000 1.049 68 V CA 1.521 63.775 62.300 -0.077 0.000 1.024 68 V CB -0.663 31.102 31.823 -0.097 0.000 0.648 68 V HN 0.451 nan 8.190 nan 0.000 0.447 69 L N -0.487 120.761 121.223 0.041 0.000 2.141 69 L HA -0.141 4.200 4.340 0.002 0.000 0.209 69 L C 2.581 179.577 176.870 0.210 0.000 1.094 69 L CA 1.653 56.595 54.840 0.170 0.000 0.763 69 L CB -0.991 41.135 42.059 0.113 0.000 0.908 69 L HN 0.372 nan 8.230 nan 0.000 0.437 70 T N 0.059 114.676 114.554 0.105 0.000 2.777 70 T HA -0.127 4.224 4.350 0.002 0.000 0.266 70 T C 2.014 176.752 174.700 0.064 0.000 1.040 70 T CA 1.367 63.524 62.100 0.096 0.000 1.141 70 T CB -0.082 68.821 68.868 0.059 0.000 0.868 70 T HN 0.446 nan 8.240 nan 0.000 0.444 71 A N 0.926 123.769 122.820 0.038 0.000 1.929 71 A HA 0.076 4.397 4.320 0.002 0.000 0.216 71 A C 2.202 179.756 177.584 -0.051 0.000 1.176 71 A CA 0.995 53.040 52.037 0.014 0.000 0.628 71 A CB -0.687 18.334 19.000 0.035 0.000 0.816 71 A HN 0.403 nan 8.150 nan 0.000 0.444 72 L N 0.097 121.265 121.223 -0.091 0.000 2.056 72 L HA 0.017 4.358 4.340 0.002 0.000 0.207 72 L C 2.401 179.017 176.870 -0.424 0.000 1.078 72 L CA 2.152 56.820 54.840 -0.288 0.000 0.749 72 L CB -0.929 40.937 42.059 -0.322 0.000 0.901 72 L HN 0.303 nan 8.230 nan 0.000 0.433 73 G N -1.037 107.597 108.800 -0.277 0.000 2.440 73 G HA2 -0.282 3.679 3.960 0.002 0.000 0.218 73 G HA3 -0.282 3.679 3.960 0.002 0.000 0.218 73 G C 1.600 176.359 174.900 -0.234 0.000 1.154 73 G CA 0.774 45.656 45.100 -0.365 0.000 0.767 73 G HN 0.612 nan 8.290 nan 0.000 0.552 74 A N 0.453 123.212 122.820 -0.102 0.000 1.972 74 A HA 0.092 4.413 4.320 0.002 0.000 0.219 74 A C 2.384 179.913 177.584 -0.091 0.000 1.169 74 A CA 1.183 53.180 52.037 -0.066 0.000 0.635 74 A CB -0.283 18.706 19.000 -0.017 0.000 0.810 74 A HN 0.393 nan 8.150 nan 0.000 0.446 75 I N -0.373 120.124 120.570 -0.123 0.000 2.163 75 I HA -0.234 3.937 4.170 0.002 0.000 0.240 75 I C 2.358 178.412 176.117 -0.105 0.000 1.081 75 I CA 1.032 62.285 61.300 -0.078 0.000 1.353 75 I CB -0.319 37.624 38.000 -0.095 0.000 1.054 75 I HN 0.279 nan 8.210 nan 0.000 0.407 76 L N 0.490 121.567 121.223 -0.243 0.000 2.042 76 L HA -0.251 4.090 4.340 0.002 0.000 0.210 76 L C 2.306 179.024 176.870 -0.255 0.000 1.076 76 L CA 1.607 56.316 54.840 -0.218 0.000 0.749 76 L CB -0.661 41.131 42.059 -0.446 0.000 0.893 76 L HN 0.211 nan 8.230 nan 0.000 0.432 77 K N -0.282 119.981 120.400 -0.229 0.000 2.519 77 K HA -0.105 4.216 4.320 0.002 0.000 0.196 77 K C 1.648 178.117 176.600 -0.218 0.000 1.041 77 K CA 0.552 56.728 56.287 -0.185 0.000 0.954 77 K CB 0.087 32.525 32.500 -0.103 0.000 0.774 77 K HN 0.125 nan 8.250 nan 0.000 0.480 78 K N 0.735 121.000 120.400 -0.225 0.000 2.393 78 K HA 0.052 4.373 4.320 0.002 0.000 0.193 78 K C -0.216 176.166 176.600 -0.364 0.000 1.026 78 K CA 0.213 56.388 56.287 -0.186 0.000 1.064 78 K CB 0.363 32.824 32.500 -0.066 0.000 0.833 78 K HN 0.030 nan 8.250 nan 0.000 0.521 79 K N 0.308 120.252 120.400 -0.760 0.000 3.451 79 K HA -0.260 4.061 4.320 0.002 0.000 0.273 79 K C 0.678 176.653 176.600 -1.042 0.000 0.944 79 K CA 0.311 55.587 56.287 -1.685 0.000 0.734 79 K CB -1.818 29.813 32.500 -1.448 0.000 1.437 79 K HN 0.517 nan 8.250 nan 0.000 0.454 80 G N -0.366 108.086 108.800 -0.579 0.000 2.268 80 G HA2 -0.343 3.618 3.960 0.002 0.000 0.240 80 G HA3 -0.343 3.618 3.960 0.002 0.000 0.240 80 G C -0.019 174.342 174.900 -0.899 0.000 1.010 80 G CA 0.426 45.205 45.100 -0.534 0.000 0.618 80 G HN 0.638 nan 8.290 nan 0.000 0.516 81 H N 1.301 120.133 119.070 -0.396 0.000 2.640 81 H HA 0.422 4.980 4.556 0.003 0.000 0.220 81 H C 1.346 176.572 175.328 -0.170 0.000 1.852 81 H CA 0.360 56.246 56.048 -0.269 0.000 1.275 81 H CB -0.450 29.207 29.762 -0.175 0.000 1.675 81 H HN 0.772 nan 8.280 nan 0.000 0.523 82 H N -0.916 118.165 119.070 0.019 0.000 2.487 82 H HA 0.153 4.709 4.556 0.001 0.000 0.290 82 H C 0.414 175.759 175.328 0.029 0.000 1.081 82 H CA -0.166 55.893 56.048 0.017 0.000 1.116 82 H CB 0.445 30.216 29.762 0.014 0.000 1.560 82 H HN 0.344 nan 8.280 nan 0.000 0.548 83 E N 2.252 122.573 120.200 0.201 0.000 2.070 83 E HA -0.192 4.159 4.350 0.002 0.000 0.197 83 E C 2.469 179.131 176.600 0.104 0.000 1.004 83 E CA 1.818 58.309 56.400 0.153 0.000 0.805 83 E CB -0.146 29.608 29.700 0.091 0.000 0.744 83 E HN 0.601 nan 8.360 nan 0.000 0.451 84 A N 0.768 123.637 122.820 0.081 0.000 1.933 84 A HA -0.213 4.108 4.320 0.002 0.000 0.218 84 A C 1.851 179.471 177.584 0.059 0.000 1.175 84 A CA 1.719 53.790 52.037 0.058 0.000 0.628 84 A CB -0.371 18.654 19.000 0.042 0.000 0.814 84 A HN 0.139 nan 8.150 nan 0.000 0.444 85 E N -0.528 119.716 120.200 0.073 0.000 2.170 85 E HA 0.080 4.431 4.350 0.002 0.000 0.191 85 E C 1.826 178.457 176.600 0.053 0.000 0.981 85 E CA 0.374 56.810 56.400 0.060 0.000 0.830 85 E CB -0.222 29.513 29.700 0.058 0.000 0.775 85 E HN 0.580 nan 8.360 nan 0.000 0.470 86 L N 0.484 121.737 121.223 0.050 0.000 2.131 86 L HA -0.089 4.252 4.340 0.002 0.000 0.206 86 L C 2.216 179.092 176.870 0.010 0.000 1.087 86 L CA 1.069 55.910 54.840 0.002 0.000 0.767 86 L CB -0.008 42.012 42.059 -0.065 0.000 0.917 86 L HN 0.035 nan 8.230 nan 0.000 0.441 87 K N -0.149 120.270 120.400 0.032 0.000 2.044 87 K HA -0.193 4.128 4.320 0.002 0.000 0.210 87 K C -0.676 175.940 176.600 0.027 0.000 1.049 87 K CA 2.007 58.311 56.287 0.028 0.000 0.927 87 K CB -0.772 31.747 32.500 0.032 0.000 0.713 87 K HN 0.266 nan 8.250 nan 0.000 0.443 88 P HA -0.147 nan 4.420 nan 0.000 0.217 88 P C 1.378 178.722 177.300 0.073 0.000 1.151 88 P CA 0.992 64.119 63.100 0.044 0.000 0.828 88 P CB 0.029 31.760 31.700 0.052 0.000 0.788 89 L N -0.798 120.472 121.223 0.077 0.000 2.056 89 L HA -0.115 4.227 4.340 0.002 0.000 0.207 89 L C 2.233 179.167 176.870 0.106 0.000 1.078 89 L CA 1.679 56.580 54.840 0.102 0.000 0.749 89 L CB -0.716 41.364 42.059 0.036 0.000 0.901 89 L HN -0.074 nan 8.230 nan 0.000 0.433 90 A N -0.547 122.303 122.820 0.051 0.000 1.898 90 A HA -0.242 4.079 4.320 0.002 0.000 0.216 90 A C 2.079 179.673 177.584 0.016 0.000 1.181 90 A CA 1.581 53.676 52.037 0.097 0.000 0.620 90 A CB -0.473 18.578 19.000 0.085 0.000 0.819 90 A HN 0.627 nan 8.150 nan 0.000 0.442 91 Q N 0.313 120.098 119.800 -0.025 0.000 2.084 91 Q HA -0.158 4.183 4.340 0.002 0.000 0.202 91 Q C 2.460 178.364 176.000 -0.160 0.000 0.978 91 Q CA 2.007 57.738 55.803 -0.119 0.000 0.844 91 Q CB -0.396 28.297 28.738 -0.076 0.000 0.898 91 Q HN 0.835 nan 8.270 nan 0.000 0.426 92 S N 0.269 115.941 115.700 -0.047 0.000 2.368 92 S HA -0.173 4.298 4.470 0.002 0.000 0.224 92 S C 1.611 176.054 174.600 -0.263 0.000 1.029 92 S CA 1.192 59.283 58.200 -0.181 0.000 0.988 92 S CB -0.492 62.648 63.200 -0.100 0.000 0.838 92 S HN 0.392 nan 8.310 nan 0.000 0.462 93 H N 2.063 121.098 119.070 -0.059 0.000 2.421 93 H HA 0.313 4.870 4.556 0.002 0.000 0.298 93 H C 2.421 177.632 175.328 -0.195 0.000 1.087 93 H CA 1.260 57.340 56.048 0.052 0.000 1.330 93 H CB -0.585 29.311 29.762 0.223 0.000 1.388 93 H HN 0.591 nan 8.280 nan 0.000 0.526 94 A N -0.170 122.375 122.820 -0.458 0.000 1.855 94 A HA -0.114 4.207 4.320 0.002 0.000 0.213 94 A C 2.458 179.390 177.584 -1.088 0.000 1.195 94 A CA 1.862 53.229 52.037 -1.117 0.000 0.610 94 A CB -0.777 17.239 19.000 -1.640 0.000 0.837 94 A HN 0.541 nan 8.150 nan 0.000 0.444 95 T N -3.211 110.843 114.554 -0.835 0.000 3.044 95 T HA 0.113 4.464 4.350 0.002 0.000 0.255 95 T C 1.756 176.252 174.700 -0.340 0.000 1.073 95 T CA 1.406 63.148 62.100 -0.596 0.000 1.125 95 T CB 0.074 68.704 68.868 -0.396 0.000 0.908 95 T HN 0.402 nan 8.240 nan 0.000 0.480 96 K N -0.580 119.576 120.400 -0.407 0.000 2.225 96 K HA 0.121 4.442 4.320 0.002 0.000 0.204 96 K C 2.272 178.639 176.600 -0.388 0.000 1.047 96 K CA 0.177 56.219 56.287 -0.407 0.000 0.970 96 K CB 0.172 32.323 32.500 -0.581 0.000 0.939 96 K HN 0.274 nan 8.250 nan 0.000 0.472 97 H N 1.268 120.199 119.070 -0.231 0.000 2.502 97 H HA 0.127 4.684 4.556 0.002 0.000 0.283 97 H C -0.038 175.186 175.328 -0.172 0.000 1.015 97 H CA 0.704 56.606 56.048 -0.243 0.000 1.298 97 H CB 0.380 29.905 29.762 -0.396 0.000 1.411 97 H HN 0.057 nan 8.280 nan 0.000 0.556 98 K N 0.443 120.791 120.400 -0.086 0.000 3.372 98 K HA -0.121 4.200 4.320 0.002 0.000 0.272 98 K C -0.799 175.789 176.600 -0.020 0.000 1.037 98 K CA 0.198 56.451 56.287 -0.058 0.000 0.777 98 K CB -1.882 30.607 32.500 -0.018 0.000 1.347 98 K HN 0.232 nan 8.250 nan 0.000 0.460 99 I N 1.806 122.397 120.570 0.035 0.000 2.312 99 I HA 0.234 4.405 4.170 0.002 0.000 0.290 99 I C -1.724 174.432 176.117 0.065 0.000 1.008 99 I CA -2.805 58.529 61.300 0.055 0.000 1.226 99 I CB 0.677 38.830 38.000 0.255 0.000 1.371 99 I HN -0.081 nan 8.210 nan 0.000 0.468 100 P HA 0.182 nan 4.420 nan 0.000 0.271 100 P C 1.301 178.500 177.300 -0.169 0.000 1.218 100 P CA -0.362 62.629 63.100 -0.181 0.000 0.780 100 P CB 1.269 32.720 31.700 -0.414 0.000 0.901 101 I N 1.289 121.744 120.570 -0.190 0.000 2.335 101 I HA -0.237 3.934 4.170 0.002 0.000 0.251 101 I C 2.052 178.029 176.117 -0.233 0.000 1.129 101 I CA 1.807 62.921 61.300 -0.309 0.000 1.402 101 I CB -1.078 36.726 38.000 -0.327 0.000 1.069 101 I HN 0.464 nan 8.210 nan 0.000 0.424 102 K N 0.768 121.027 120.400 -0.235 0.000 2.152 102 K HA -0.206 4.116 4.320 0.002 0.000 0.206 102 K C 2.034 178.304 176.600 -0.551 0.000 1.048 102 K CA 1.461 57.535 56.287 -0.354 0.000 0.933 102 K CB -0.319 32.000 32.500 -0.302 0.000 0.721 102 K HN 0.150 nan 8.250 nan 0.000 0.447 103 Y N 0.577 120.580 120.300 -0.495 0.000 2.352 103 Y HA -0.048 4.502 4.550 0.000 0.000 0.292 103 Y C 1.753 177.571 175.900 -0.135 0.000 1.136 103 Y CA 0.596 58.501 58.100 -0.324 0.000 1.227 103 Y CB -0.440 38.041 38.460 0.034 0.000 0.991 103 Y HN 0.009 nan 8.280 nan 0.000 0.545 104 L N -0.424 120.826 121.223 0.044 0.000 2.141 104 L HA -0.164 4.177 4.340 0.002 0.000 0.209 104 L C 2.403 179.305 176.870 0.052 0.000 1.094 104 L CA 1.442 56.330 54.840 0.079 0.000 0.763 104 L CB -0.447 41.615 42.059 0.005 0.000 0.908 104 L HN 0.179 nan 8.230 nan 0.000 0.437 105 E N 0.417 120.570 120.200 -0.079 0.000 2.106 105 E HA -0.206 4.145 4.350 0.002 0.000 0.192 105 E C 2.176 178.826 176.600 0.083 0.000 0.984 105 E CA 1.185 57.563 56.400 -0.037 0.000 0.806 105 E CB 0.041 29.659 29.700 -0.137 0.000 0.750 105 E HN 0.322 nan 8.360 nan 0.000 0.458 106 F N 0.960 120.888 119.950 -0.036 0.000 2.134 106 F HA -0.106 4.420 4.527 -0.002 0.000 0.299 106 F C 2.351 178.143 175.800 -0.012 0.000 1.097 106 F CA 0.626 58.533 58.000 -0.155 0.000 1.264 106 F CB -0.797 37.913 39.000 -0.484 0.000 1.001 106 F HN 0.108 nan 8.300 nan 0.000 0.479 107 I N -0.808 119.903 120.570 0.236 0.000 2.394 107 I HA -0.283 3.888 4.170 0.002 0.000 0.251 107 I C 2.296 178.499 176.117 0.144 0.000 1.136 107 I CA 0.981 62.386 61.300 0.174 0.000 1.425 107 I CB -0.221 37.885 38.000 0.177 0.000 1.079 107 I HN 0.006 nan 8.210 nan 0.000 0.425 108 S N 0.714 116.503 115.700 0.148 0.000 2.359 108 S HA -0.201 4.270 4.470 0.002 0.000 0.224 108 S C 1.821 176.507 174.600 0.143 0.000 1.035 108 S CA 1.375 59.652 58.200 0.129 0.000 1.018 108 S CB -0.296 62.981 63.200 0.128 0.000 0.876 108 S HN 0.478 nan 8.310 nan 0.000 0.448 109 E N 1.441 121.740 120.200 0.165 0.000 2.110 109 E HA -0.054 4.297 4.350 0.002 0.000 0.193 109 E C 2.316 179.021 176.600 0.175 0.000 0.988 109 E CA 1.107 57.611 56.400 0.174 0.000 0.804 109 E CB -0.550 29.266 29.700 0.194 0.000 0.745 109 E HN 0.502 nan 8.360 nan 0.000 0.458 110 A N 0.974 123.887 122.820 0.155 0.000 1.930 110 A HA -0.116 4.205 4.320 0.002 0.000 0.217 110 A C 2.335 180.002 177.584 0.138 0.000 1.175 110 A CA 0.930 53.045 52.037 0.130 0.000 0.627 110 A CB -0.556 18.486 19.000 0.071 0.000 0.815 110 A HN 0.169 nan 8.150 nan 0.000 0.443 111 I N -0.531 120.110 120.570 0.120 0.000 2.179 111 I HA -0.252 3.919 4.170 0.002 0.000 0.242 111 I C 2.323 178.497 176.117 0.095 0.000 1.088 111 I CA 1.318 62.679 61.300 0.102 0.000 1.357 111 I CB -0.296 37.769 38.000 0.109 0.000 1.051 111 I HN 0.296 nan 8.210 nan 0.000 0.409 112 I N 0.028 120.688 120.570 0.150 0.000 2.179 112 I HA -0.364 3.807 4.170 0.002 0.000 0.242 112 I C 2.669 178.908 176.117 0.203 0.000 1.088 112 I CA 1.627 63.050 61.300 0.206 0.000 1.357 112 I CB -0.491 37.666 38.000 0.262 0.000 1.051 112 I HN 0.280 nan 8.210 nan 0.000 0.409 113 H N 0.383 119.525 119.070 0.120 0.000 2.319 113 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 113 H C 2.117 177.500 175.328 0.092 0.000 1.092 113 H CA 2.181 58.296 56.048 0.112 0.000 1.302 113 H CB -0.129 29.674 29.762 0.068 0.000 1.373 113 H HN 0.066 nan 8.280 nan 0.000 0.497 114 V N 0.519 120.468 119.914 0.057 0.000 2.358 114 V HA -0.224 3.898 4.120 0.002 0.000 0.246 114 V C 2.715 178.765 176.094 -0.074 0.000 1.047 114 V CA 1.660 63.943 62.300 -0.029 0.000 1.035 114 V CB -0.588 31.248 31.823 0.022 0.000 0.658 114 V HN 0.434 nan 8.190 nan 0.000 0.452 115 L N -0.548 120.605 121.223 -0.117 0.000 2.079 115 L HA -0.247 4.094 4.340 0.002 0.000 0.210 115 L C 2.569 179.294 176.870 -0.240 0.000 1.081 115 L CA 2.116 56.779 54.840 -0.295 0.000 0.752 115 L CB -0.767 40.773 42.059 -0.866 0.000 0.896 115 L HN 0.477 nan 8.230 nan 0.000 0.433 116 H N -0.190 118.776 119.070 -0.174 0.000 2.321 116 H HA -0.134 4.426 4.556 0.006 0.000 0.300 116 H C 2.435 177.741 175.328 -0.037 0.000 1.087 116 H CA 1.953 58.048 56.048 0.077 0.000 1.319 116 H CB 0.124 29.968 29.762 0.137 0.000 1.379 116 H HN 0.147 nan 8.280 nan 0.000 0.501 117 S N -0.058 115.540 115.700 -0.170 0.000 2.382 117 S HA -0.085 4.387 4.470 0.002 0.000 0.228 117 S C 1.906 176.357 174.600 -0.250 0.000 1.027 117 S CA 1.368 59.433 58.200 -0.225 0.000 0.991 117 S CB -0.018 63.050 63.200 -0.220 0.000 0.823 117 S HN 0.464 nan 8.310 nan 0.000 0.469 118 R N 0.018 120.355 120.500 -0.273 0.000 2.290 118 R HA 0.185 4.526 4.340 0.002 0.000 0.197 118 R C 0.046 175.857 176.300 -0.815 0.000 0.913 118 R CA 0.439 56.231 56.100 -0.514 0.000 1.040 118 R CB 0.249 30.230 30.300 -0.531 0.000 0.992 118 R HN 0.475 nan 8.270 nan 0.000 0.500 119 H N -0.680 118.324 119.070 -0.111 0.000 2.825 119 H HA 0.166 4.723 4.556 0.001 0.000 0.226 119 H C -2.136 173.198 175.328 0.011 0.000 1.414 119 H CA -1.598 54.423 56.048 -0.045 0.000 1.198 119 H CB 1.063 30.808 29.762 -0.028 0.000 2.013 119 H HN -0.046 nan 8.280 nan 0.000 0.530 120 P HA -0.220 nan 4.420 nan 0.000 0.216 120 P C 2.004 179.349 177.300 0.075 0.000 1.167 120 P CA 2.034 65.100 63.100 -0.058 0.000 0.933 120 P CB -0.251 31.370 31.700 -0.131 0.000 0.793 121 G N -0.965 107.877 108.800 0.071 0.000 2.479 121 G HA2 -0.222 3.739 3.960 0.002 0.000 0.220 121 G HA3 -0.222 3.739 3.960 0.002 0.000 0.220 121 G C 1.113 176.101 174.900 0.147 0.000 1.115 121 G CA 0.940 46.095 45.100 0.091 0.000 0.757 121 G HN 0.253 nan 8.290 nan 0.000 0.560 122 D N -1.436 119.095 120.400 0.219 0.000 2.433 122 D HA 0.134 4.775 4.640 0.002 0.000 0.211 122 D C -0.363 176.147 176.300 0.349 0.000 1.114 122 D CA -0.355 53.810 54.000 0.276 0.000 0.837 122 D CB 0.418 41.391 40.800 0.289 0.000 0.984 122 D HN 0.213 nan 8.370 nan 0.000 0.505 123 F N 1.371 121.388 119.950 0.112 0.000 2.627 123 F HA 0.430 4.959 4.527 0.004 0.000 0.329 123 F C 0.827 176.713 175.800 0.142 0.000 1.378 123 F CA -0.776 57.300 58.000 0.127 0.000 1.134 123 F CB 0.449 39.539 39.000 0.151 0.000 1.229 123 F HN -0.253 nan 8.300 nan 0.000 0.537 124 G N 0.330 109.118 108.800 -0.019 0.000 2.563 124 G HA2 0.400 4.361 3.960 0.002 0.000 0.283 124 G HA3 0.400 4.361 3.960 0.002 0.000 0.283 124 G C 1.042 175.821 174.900 -0.201 0.000 1.309 124 G CA -0.072 44.997 45.100 -0.052 0.000 1.022 124 G HN 0.495 nan 8.290 nan 0.000 0.501 125 A N -0.022 122.720 122.820 -0.131 0.000 1.917 125 A HA -0.165 4.156 4.320 0.002 0.000 0.219 125 A C 2.069 179.551 177.584 -0.170 0.000 1.182 125 A CA 2.532 54.479 52.037 -0.150 0.000 0.633 125 A CB -0.657 18.291 19.000 -0.087 0.000 0.819 125 A HN 0.725 nan 8.150 nan 0.000 0.448 126 D N 0.324 120.645 120.400 -0.132 0.000 2.117 126 D HA -0.044 4.597 4.640 0.002 0.000 0.197 126 D C 1.861 178.074 176.300 -0.145 0.000 0.987 126 D CA 1.629 55.561 54.000 -0.113 0.000 0.829 126 D CB -0.829 39.926 40.800 -0.074 0.000 0.961 126 D HN 0.416 nan 8.370 nan 0.000 0.460 127 A N 0.415 123.119 122.820 -0.193 0.000 1.929 127 A HA -0.176 4.145 4.320 0.002 0.000 0.216 127 A C 2.313 179.658 177.584 -0.399 0.000 1.176 127 A CA 1.589 53.506 52.037 -0.200 0.000 0.628 127 A CB -0.807 18.110 19.000 -0.140 0.000 0.816 127 A HN 0.347 nan 8.150 nan 0.000 0.444 128 Q N -0.423 118.953 119.800 -0.708 0.000 2.084 128 Q HA -0.113 4.228 4.340 0.002 0.000 0.202 128 Q C 2.022 177.895 176.000 -0.211 0.000 0.978 128 Q CA 1.636 57.042 55.803 -0.663 0.000 0.844 128 Q CB -0.504 27.873 28.738 -0.602 0.000 0.898 128 Q HN 0.560 nan 8.270 nan 0.000 0.426 129 G N 0.273 108.965 108.800 -0.180 0.000 2.418 129 G HA2 -0.241 3.720 3.960 0.002 0.000 0.217 129 G HA3 -0.241 3.720 3.960 0.002 0.000 0.217 129 G C 1.452 176.295 174.900 -0.094 0.000 1.158 129 G CA 0.851 45.888 45.100 -0.106 0.000 0.771 129 G HN 0.496 nan 8.290 nan 0.000 0.545 130 A N 0.253 123.009 122.820 -0.107 0.000 1.902 130 A HA 0.019 4.340 4.320 0.002 0.000 0.217 130 A C 2.316 179.843 177.584 -0.094 0.000 1.181 130 A CA 2.192 54.153 52.037 -0.126 0.000 0.623 130 A CB -0.356 18.578 19.000 -0.110 0.000 0.818 130 A HN 0.386 nan 8.150 nan 0.000 0.443 131 M N 0.300 119.911 119.600 0.018 0.000 2.159 131 M HA -0.115 4.366 4.480 0.002 0.000 0.263 131 M C 1.665 178.002 176.300 0.062 0.000 1.063 131 M CA 2.096 57.464 55.300 0.112 0.000 1.110 131 M CB -0.773 32.044 32.600 0.360 0.000 1.374 131 M HN 0.495 nan 8.290 nan 0.000 0.411 132 N N -0.158 118.569 118.700 0.046 0.000 2.084 132 N HA -0.152 4.589 4.740 0.002 0.000 0.190 132 N C 1.540 177.047 175.510 -0.004 0.000 1.030 132 N CA 1.580 54.651 53.050 0.034 0.000 0.849 132 N CB -0.036 38.461 38.487 0.017 0.000 1.012 132 N HN 0.385 nan 8.380 nan 0.000 0.423 133 K N -0.341 120.025 120.400 -0.058 0.000 2.097 133 K HA -0.053 4.268 4.320 0.002 0.000 0.206 133 K C 1.947 178.485 176.600 -0.103 0.000 1.049 133 K CA 1.129 57.361 56.287 -0.093 0.000 0.933 133 K CB -0.171 32.231 32.500 -0.165 0.000 0.717 133 K HN 0.256 nan 8.250 nan 0.000 0.442 134 A N 1.246 123.979 122.820 -0.145 0.000 1.898 134 A HA -0.112 4.210 4.320 0.002 0.000 0.216 134 A C 2.052 179.667 177.584 0.051 0.000 1.181 134 A CA 1.164 53.137 52.037 -0.106 0.000 0.620 134 A CB -0.517 18.404 19.000 -0.131 0.000 0.819 134 A HN 0.162 nan 8.150 nan 0.000 0.442 135 L N -0.860 120.388 121.223 0.041 0.000 2.217 135 L HA -0.136 4.205 4.340 0.002 0.000 0.211 135 L C 2.477 179.444 176.870 0.162 0.000 1.107 135 L CA 1.167 56.066 54.840 0.099 0.000 0.783 135 L CB -0.446 41.656 42.059 0.072 0.000 0.919 135 L HN 0.475 nan 8.230 nan 0.000 0.442 136 E N -0.048 120.203 120.200 0.086 0.000 2.112 136 E HA -0.204 4.147 4.350 0.002 0.000 0.190 136 E C 2.074 178.715 176.600 0.069 0.000 0.979 136 E CA 0.675 57.111 56.400 0.060 0.000 0.814 136 E CB 0.010 29.723 29.700 0.020 0.000 0.762 136 E HN 0.245 nan 8.360 nan 0.000 0.460 137 L N 0.745 122.025 121.223 0.095 0.000 2.083 137 L HA -0.145 4.196 4.340 0.002 0.000 0.209 137 L C 2.061 179.034 176.870 0.172 0.000 1.083 137 L CA 1.480 56.400 54.840 0.134 0.000 0.752 137 L CB -0.548 41.623 42.059 0.187 0.000 0.899 137 L HN 0.077 nan 8.230 nan 0.000 0.433 138 F N 0.460 120.416 119.950 0.011 0.000 2.095 138 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 138 F C 2.514 178.249 175.800 -0.108 0.000 1.104 138 F CA 1.761 59.700 58.000 -0.101 0.000 1.232 138 F CB -0.345 38.590 39.000 -0.108 0.000 0.987 138 F HN -0.002 nan 8.300 nan 0.000 0.475 139 R N 0.430 120.840 120.500 -0.150 0.000 2.092 139 R HA -0.147 4.194 4.340 0.002 0.000 0.231 139 R C 2.392 178.544 176.300 -0.248 0.000 1.119 139 R CA 1.448 57.366 56.100 -0.302 0.000 0.970 139 R CB -0.475 29.761 30.300 -0.106 0.000 0.864 139 R HN 0.365 nan 8.270 nan 0.000 0.440 140 K N 0.958 121.286 120.400 -0.120 0.000 2.057 140 K HA -0.153 4.168 4.320 0.002 0.000 0.206 140 K C 1.109 177.654 176.600 -0.093 0.000 1.050 140 K CA 1.789 58.024 56.287 -0.086 0.000 0.935 140 K CB 0.077 32.562 32.500 -0.025 0.000 0.715 140 K HN -0.040 nan 8.250 nan 0.000 0.439 141 D N 1.003 121.354 120.400 -0.082 0.000 2.144 141 D HA -0.102 4.539 4.640 0.002 0.000 0.200 141 D C 1.963 178.180 176.300 -0.137 0.000 0.978 141 D CA 0.850 54.820 54.000 -0.049 0.000 0.833 141 D CB -0.006 40.839 40.800 0.075 0.000 0.961 141 D HN 0.249 nan 8.370 nan 0.000 0.470 142 I N 0.945 121.332 120.570 -0.305 0.000 2.252 142 I HA -0.223 3.949 4.170 0.002 0.000 0.245 142 I C 2.342 178.313 176.117 -0.244 0.000 1.102 142 I CA 0.815 61.919 61.300 -0.326 0.000 1.385 142 I CB -0.418 37.213 38.000 -0.615 0.000 1.064 142 I HN -0.076 nan 8.210 nan 0.000 0.414 143 A N 0.889 123.528 122.820 -0.302 0.000 1.940 143 A HA -0.170 4.152 4.320 0.002 0.000 0.219 143 A C 2.537 180.094 177.584 -0.046 0.000 1.176 143 A CA 1.875 53.768 52.037 -0.239 0.000 0.631 143 A CB -0.646 18.231 19.000 -0.205 0.000 0.814 143 A HN 0.453 nan 8.150 nan 0.000 0.446 144 A N -0.617 122.182 122.820 -0.035 0.000 1.930 144 A HA -0.098 4.223 4.320 0.002 0.000 0.217 144 A C 2.043 179.661 177.584 0.057 0.000 1.175 144 A CA 2.076 54.122 52.037 0.014 0.000 0.627 144 A CB -0.314 18.691 19.000 0.008 0.000 0.815 144 A HN 0.364 nan 8.150 nan 0.000 0.443 145 K N -1.073 119.369 120.400 0.069 0.000 2.057 145 K HA -0.046 4.275 4.320 0.002 0.000 0.206 145 K C 1.650 178.351 176.600 0.169 0.000 1.050 145 K CA 1.203 57.549 56.287 0.099 0.000 0.935 145 K CB -0.639 31.910 32.500 0.083 0.000 0.715 145 K HN 0.547 nan 8.250 nan 0.000 0.439 146 Y N 1.239 121.527 120.300 -0.019 0.000 2.181 146 Y HA -0.172 4.381 4.550 0.005 0.000 0.288 146 Y C 2.214 178.163 175.900 0.081 0.000 1.146 146 Y CA 1.293 59.412 58.100 0.032 0.000 1.164 146 Y CB -0.286 38.184 38.460 0.016 0.000 0.982 146 Y HN 0.041 nan 8.280 nan 0.000 0.515 147 K N 0.440 120.967 120.400 0.211 0.000 2.057 147 K HA -0.262 4.059 4.320 0.002 0.000 0.207 147 K C 2.160 178.811 176.600 0.086 0.000 1.049 147 K CA 1.749 58.108 56.287 0.121 0.000 0.931 147 K CB -0.176 32.367 32.500 0.072 0.000 0.714 147 K HN 0.409 nan 8.250 nan 0.000 0.440 148 E N 0.601 120.850 120.200 0.082 0.000 2.038 148 E HA -0.205 4.146 4.350 0.002 0.000 0.195 148 E C 1.850 178.488 176.600 0.063 0.000 1.000 148 E CA 1.339 57.773 56.400 0.057 0.000 0.803 148 E CB -0.078 29.652 29.700 0.051 0.000 0.750 148 E HN 0.335 nan 8.360 nan 0.000 0.448 149 L N -0.594 120.689 121.223 0.099 0.000 2.551 149 L HA 0.074 4.415 4.340 0.002 0.000 0.228 149 L C 1.495 178.451 176.870 0.144 0.000 1.153 149 L CA 0.567 55.496 54.840 0.148 0.000 0.851 149 L CB -0.041 42.130 42.059 0.185 0.000 0.959 149 L HN 0.505 nan 8.230 nan 0.000 0.451 150 G N -1.318 107.520 108.800 0.063 0.000 2.131 150 G HA2 -0.316 3.645 3.960 0.002 0.000 0.223 150 G HA3 -0.316 3.645 3.960 0.002 0.000 0.223 150 G C 0.210 174.940 174.900 -0.284 0.000 0.990 150 G CA -0.027 45.004 45.100 -0.115 0.000 0.671 150 G HN 0.363 nan 8.290 nan 0.000 0.521 151 Y N -0.608 119.664 120.300 -0.048 0.000 2.481 151 Y HA 0.366 4.917 4.550 0.001 0.000 0.247 151 Y C 1.459 177.413 175.900 0.089 0.000 1.151 151 Y CA 0.048 58.119 58.100 -0.049 0.000 1.238 151 Y CB 0.416 38.728 38.460 -0.247 0.000 1.179 151 Y HN 0.331 nan 8.280 nan 0.000 0.524 152 Q N 2.131 122.075 119.800 0.241 0.000 3.339 152 Q HA 0.097 4.438 4.340 0.002 0.000 0.293 152 Q C 0.562 176.656 176.000 0.158 0.000 1.307 152 Q CA 1.406 57.322 55.803 0.188 0.000 0.927 152 Q CB -1.061 27.726 28.738 0.082 0.000 0.947 152 Q HN 0.634 nan 8.270 nan 0.000 0.432 153 G N 0.000 108.930 108.800 0.217 0.000 5.446 153 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 153 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 153 G CA 0.000 45.151 45.100 0.085 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925