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 2b1j_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWNMP NMDGLELLKT IRADGAMSAL PVLMVTAEAK KENIIAAAQA DATA SEQUENCE GASGYVVKPF TAATLEEKLN KIFEKLGM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.482 177.584 -0.169 0.000 1.274 2 A CA 0.000 51.679 52.037 -0.597 0.000 0.836 2 A CB 0.000 18.805 19.000 -0.324 0.000 0.831 3 D N 1.713 122.059 120.400 -0.089 0.000 2.368 3 D HA 0.118 5.031 4.640 0.455 0.000 0.268 3 D C 1.037 177.424 176.300 0.146 0.000 1.298 3 D CA 0.211 54.217 54.000 0.009 0.000 0.938 3 D CB 0.736 41.546 40.800 0.016 0.000 1.101 3 D HN 0.124 nan 8.370 nan 0.000 0.509 4 K N 2.927 123.347 120.400 0.033 0.000 2.589 4 K HA -0.172 4.421 4.320 0.455 0.000 0.195 4 K C 0.987 177.694 176.600 0.178 0.000 1.042 4 K CA 0.480 56.745 56.287 -0.036 0.000 0.940 4 K CB 0.167 32.501 32.500 -0.277 0.000 0.776 4 K HN 0.404 nan 8.250 nan 0.000 0.487 5 E N 0.479 120.778 120.200 0.166 0.000 2.472 5 E HA 0.032 4.655 4.350 0.455 0.000 0.196 5 E C -0.270 176.446 176.600 0.194 0.000 1.033 5 E CA -0.239 56.249 56.400 0.146 0.000 0.886 5 E CB -0.022 29.719 29.700 0.069 0.000 0.944 5 E HN 0.052 nan 8.360 nan 0.000 0.492 6 L N 1.902 123.285 121.223 0.268 0.000 2.601 6 L HA -0.015 4.598 4.340 0.455 0.000 0.277 6 L C 0.116 177.128 176.870 0.238 0.000 1.219 6 L CA 0.814 55.766 54.840 0.186 0.000 0.915 6 L CB 0.311 42.452 42.059 0.138 0.000 1.160 6 L HN -0.134 nan 8.230 nan 0.000 0.494 7 K N 5.025 125.495 120.400 0.117 0.000 2.284 7 K HA 0.238 4.831 4.320 0.455 0.000 0.287 7 K C -1.040 175.704 176.600 0.239 0.000 1.081 7 K CA -0.361 56.032 56.287 0.177 0.000 0.910 7 K CB 0.200 32.698 32.500 -0.004 0.000 1.088 7 K HN 0.396 nan 8.250 nan 0.000 0.478 8 F N 3.848 123.916 119.950 0.196 0.000 2.385 8 F HA 0.307 5.009 4.527 0.291 0.000 0.336 8 F C 0.024 175.956 175.800 0.219 0.000 1.100 8 F CA -0.918 57.194 58.000 0.187 0.000 1.116 8 F CB 0.987 40.013 39.000 0.044 0.000 1.166 8 F HN 0.321 nan 8.300 nan 0.000 0.511 9 L N 4.217 125.607 121.223 0.278 0.000 2.294 9 L HA 0.599 5.212 4.340 0.455 0.000 0.283 9 L C -1.180 175.731 176.870 0.068 0.000 1.015 9 L CA -0.514 54.344 54.840 0.031 0.000 0.831 9 L CB 1.088 42.928 42.059 -0.364 0.000 1.217 9 L HN 0.319 nan 8.230 nan 0.000 0.420 10 V N 6.169 126.123 119.914 0.067 0.000 2.370 10 V HA 0.476 4.869 4.120 0.455 0.000 0.279 10 V C -0.264 175.820 176.094 -0.017 0.000 1.029 10 V CA -0.555 61.770 62.300 0.041 0.000 0.870 10 V CB 1.567 33.415 31.823 0.043 0.000 0.984 10 V HN 0.510 nan 8.190 nan 0.000 0.451 11 V N 4.668 124.557 119.914 -0.042 0.000 2.409 11 V HA 0.654 5.047 4.120 0.455 0.000 0.291 11 V C -0.514 175.530 176.094 -0.083 0.000 1.020 11 V CA -0.327 61.931 62.300 -0.069 0.000 0.848 11 V CB 1.628 33.397 31.823 -0.091 0.000 0.990 11 V HN 0.953 nan 8.190 nan 0.000 0.430 12 D N 2.824 123.168 120.400 -0.093 0.000 2.787 12 D HA 0.091 5.003 4.640 0.455 0.000 0.215 12 D C 0.039 176.272 176.300 -0.113 0.000 1.246 12 D CA -0.272 53.643 54.000 -0.142 0.000 0.798 12 D CB 2.507 43.162 40.800 -0.242 0.000 1.649 12 D HN 0.620 nan 8.370 nan 0.000 0.507 13 D N 1.506 121.862 120.400 -0.073 0.000 2.312 13 D HA -0.073 4.840 4.640 0.455 0.000 0.211 13 D C 0.850 177.214 176.300 0.108 0.000 0.964 13 D CA 0.425 54.437 54.000 0.021 0.000 0.877 13 D CB -0.258 40.583 40.800 0.067 0.000 0.924 13 D HN 0.279 nan 8.370 nan 0.000 0.515 14 F N -0.334 119.632 119.950 0.026 0.000 2.449 14 F HA 0.610 5.416 4.527 0.464 0.000 0.342 14 F C 1.149 176.962 175.800 0.021 0.000 1.127 14 F CA -1.581 56.432 58.000 0.022 0.000 0.975 14 F CB 1.296 40.309 39.000 0.022 0.000 1.146 14 F HN -0.368 nan 8.300 nan 0.000 0.444 15 S N 2.127 117.976 115.700 0.248 0.000 2.381 15 S HA -0.271 4.472 4.470 0.455 0.000 0.230 15 S C 1.834 176.537 174.600 0.171 0.000 1.052 15 S CA 2.477 60.767 58.200 0.149 0.000 1.068 15 S CB -0.600 62.669 63.200 0.114 0.000 0.918 15 S HN 0.914 nan 8.310 nan 0.000 0.448 16 T N 1.478 116.216 114.554 0.308 0.000 2.737 16 T HA -0.123 4.500 4.350 0.455 0.000 0.269 16 T C 1.761 176.598 174.700 0.228 0.000 1.040 16 T CA 1.646 63.902 62.100 0.261 0.000 1.142 16 T CB -0.296 68.727 68.868 0.257 0.000 0.861 16 T HN 0.231 nan 8.240 nan 0.000 0.456 17 M N 0.865 120.580 119.600 0.192 0.000 2.200 17 M HA 0.108 4.861 4.480 0.455 0.000 0.265 17 M C 2.072 178.314 176.300 -0.097 0.000 1.066 17 M CA 1.289 56.524 55.300 -0.108 0.000 1.127 17 M CB -0.264 31.852 32.600 -0.807 0.000 1.379 17 M HN 0.005 nan 8.290 nan 0.000 0.420 18 R N -1.148 119.298 120.500 -0.089 0.000 2.092 18 R HA -0.108 4.505 4.340 0.455 0.000 0.231 18 R C 2.269 178.566 176.300 -0.005 0.000 1.119 18 R CA 1.279 57.353 56.100 -0.043 0.000 0.970 18 R CB -0.388 29.894 30.300 -0.030 0.000 0.864 18 R HN 0.243 nan 8.270 nan 0.000 0.440 19 R N 1.411 121.920 120.500 0.014 0.000 2.066 19 R HA -0.032 4.581 4.340 0.455 0.000 0.232 19 R C 2.029 178.329 176.300 0.000 0.000 1.131 19 R CA 1.349 57.459 56.100 0.016 0.000 0.955 19 R CB -0.483 29.837 30.300 0.032 0.000 0.851 19 R HN 0.151 nan 8.270 nan 0.000 0.432 20 I N -0.365 120.202 120.570 -0.006 0.000 2.163 20 I HA -0.297 4.146 4.170 0.455 0.000 0.243 20 I C 2.068 178.153 176.117 -0.054 0.000 1.085 20 I CA 1.359 62.632 61.300 -0.046 0.000 1.347 20 I CB -0.338 37.616 38.000 -0.076 0.000 1.044 20 I HN 0.019 nan 8.210 nan 0.000 0.408 21 V N 0.800 120.706 119.914 -0.013 0.000 2.295 21 V HA -0.292 4.100 4.120 0.455 0.000 0.246 21 V C 2.651 178.743 176.094 -0.003 0.000 1.049 21 V CA 1.953 64.280 62.300 0.045 0.000 1.024 21 V CB -0.800 31.079 31.823 0.093 0.000 0.648 21 V HN 0.421 nan 8.190 nan 0.000 0.447 22 R N 0.244 120.737 120.500 -0.011 0.000 2.083 22 R HA -0.201 4.412 4.340 0.455 0.000 0.237 22 R C 2.219 178.505 176.300 -0.023 0.000 1.137 22 R CA 2.045 58.134 56.100 -0.019 0.000 0.951 22 R CB -0.365 29.936 30.300 0.001 0.000 0.851 22 R HN 0.549 nan 8.270 nan 0.000 0.434 23 N N 0.555 119.244 118.700 -0.019 0.000 2.188 23 N HA -0.135 4.878 4.740 0.455 0.000 0.184 23 N C 1.908 177.405 175.510 -0.022 0.000 1.018 23 N CA 1.101 54.139 53.050 -0.020 0.000 0.858 23 N CB -0.046 38.427 38.487 -0.023 0.000 0.989 23 N HN 0.292 nan 8.380 nan 0.000 0.426 24 L N 0.783 121.991 121.223 -0.025 0.000 2.141 24 L HA -0.074 4.539 4.340 0.455 0.000 0.209 24 L C 2.296 179.172 176.870 0.010 0.000 1.094 24 L CA 0.566 55.402 54.840 -0.007 0.000 0.763 24 L CB -0.282 41.783 42.059 0.009 0.000 0.908 24 L HN 0.133 nan 8.230 nan 0.000 0.437 25 L N -0.052 121.156 121.223 -0.024 0.000 2.027 25 L HA -0.225 4.388 4.340 0.455 0.000 0.206 25 L C 2.723 179.606 176.870 0.021 0.000 1.074 25 L CA 1.302 56.114 54.840 -0.047 0.000 0.745 25 L CB -0.442 41.471 42.059 -0.243 0.000 0.898 25 L HN 0.259 nan 8.230 nan 0.000 0.433 26 K N 0.766 121.162 120.400 -0.008 0.000 2.032 26 K HA -0.293 4.299 4.320 0.455 0.000 0.209 26 K C 2.000 178.587 176.600 -0.022 0.000 1.048 26 K CA 2.092 58.373 56.287 -0.010 0.000 0.927 26 K CB -0.141 32.352 32.500 -0.011 0.000 0.712 26 K HN 0.265 nan 8.250 nan 0.000 0.441 27 E N 0.440 120.632 120.200 -0.013 0.000 2.267 27 E HA -0.163 4.460 4.350 0.455 0.000 0.197 27 E C 1.657 178.246 176.600 -0.018 0.000 0.998 27 E CA 0.890 57.281 56.400 -0.015 0.000 0.830 27 E CB 0.010 29.705 29.700 -0.007 0.000 0.751 27 E HN 0.436 nan 8.360 nan 0.000 0.491 28 L N -1.098 120.125 121.223 0.001 0.000 2.567 28 L HA 0.248 4.861 4.340 0.455 0.000 0.225 28 L C 1.438 178.199 176.870 -0.180 0.000 1.119 28 L CA 0.465 55.304 54.840 -0.001 0.000 0.871 28 L CB 0.391 42.541 42.059 0.152 0.000 1.036 28 L HN 0.423 nan 8.230 nan 0.000 0.459 29 G N -0.334 108.342 108.800 -0.205 0.000 2.168 29 G HA2 -0.241 3.992 3.960 0.455 0.000 0.197 29 G HA3 -0.241 3.992 3.960 0.455 0.000 0.197 29 G C -0.124 174.494 174.900 -0.470 0.000 0.997 29 G CA -0.678 44.212 45.100 -0.350 0.000 0.658 29 G HN 0.127 nan 8.290 nan 0.000 0.513 30 F N 1.745 121.651 119.950 -0.073 0.000 2.332 30 F HA 0.510 5.311 4.527 0.456 0.000 0.368 30 F C 1.010 176.761 175.800 -0.081 0.000 1.110 30 F CA -1.114 56.838 58.000 -0.080 0.000 1.087 30 F CB 1.242 40.087 39.000 -0.258 0.000 1.235 30 F HN -0.076 nan 8.300 nan 0.000 0.470 31 N N 1.160 119.934 118.700 0.124 0.000 2.282 31 N HA -0.047 4.966 4.740 0.455 0.000 0.185 31 N C 0.139 175.715 175.510 0.110 0.000 1.099 31 N CA 0.155 53.253 53.050 0.079 0.000 0.878 31 N CB 0.164 38.675 38.487 0.040 0.000 0.993 31 N HN 0.333 nan 8.380 nan 0.000 0.481 32 N N 1.641 120.447 118.700 0.176 0.000 2.605 32 N HA 0.118 5.130 4.740 0.455 0.000 0.258 32 N C -1.373 174.280 175.510 0.238 0.000 1.156 32 N CA 0.113 53.271 53.050 0.180 0.000 1.008 32 N CB 0.079 38.676 38.487 0.183 0.000 1.354 32 N HN -0.219 nan 8.380 nan 0.000 0.509 33 V N 2.305 122.324 119.914 0.176 0.000 2.588 33 V HA 0.424 4.817 4.120 0.455 0.000 0.304 33 V C -0.038 176.161 176.094 0.175 0.000 1.042 33 V CA -0.858 61.557 62.300 0.191 0.000 0.877 33 V CB 1.995 33.877 31.823 0.098 0.000 0.996 33 V HN 0.397 nan 8.190 nan 0.000 0.425 34 E N 2.682 123.019 120.200 0.229 0.000 2.244 34 E HA 0.570 5.193 4.350 0.455 0.000 0.266 34 E C -1.026 175.644 176.600 0.118 0.000 0.914 34 E CA -0.618 55.903 56.400 0.202 0.000 0.794 34 E CB 2.928 32.849 29.700 0.369 0.000 1.210 34 E HN 0.692 nan 8.360 nan 0.000 0.414 35 E N 0.311 120.555 120.200 0.074 0.000 2.227 35 E HA 0.674 5.296 4.350 0.455 0.000 0.268 35 E C -1.182 175.420 176.600 0.003 0.000 0.907 35 E CA -0.858 55.560 56.400 0.030 0.000 0.786 35 E CB 2.131 31.849 29.700 0.029 0.000 1.191 35 E HN 0.451 nan 8.360 nan 0.000 0.411 36 A N 1.904 124.709 122.820 -0.025 0.000 2.449 36 A HA 0.335 4.928 4.320 0.455 0.000 0.302 36 A C 0.055 177.619 177.584 -0.034 0.000 1.048 36 A CA -0.578 51.435 52.037 -0.039 0.000 0.708 36 A CB 1.199 20.151 19.000 -0.080 0.000 1.274 36 A HN 0.735 nan 8.150 nan 0.000 0.410 37 E N 0.149 120.335 120.200 -0.023 0.000 2.318 37 E HA 0.074 4.697 4.350 0.455 0.000 0.193 37 E C -0.403 176.184 176.600 -0.022 0.000 0.998 37 E CA 1.207 57.598 56.400 -0.014 0.000 0.859 37 E CB 0.204 29.906 29.700 0.003 0.000 0.812 37 E HN 0.853 nan 8.360 nan 0.000 0.492 38 D N -3.068 117.311 120.400 -0.035 0.000 2.713 38 D HA 0.126 5.038 4.640 0.455 0.000 0.306 38 D C 0.868 177.132 176.300 -0.061 0.000 1.299 38 D CA -0.284 53.691 54.000 -0.042 0.000 0.823 38 D CB -0.022 40.764 40.800 -0.024 0.000 1.353 38 D HN -0.135 nan 8.370 nan 0.000 0.447 39 G N -0.413 108.345 108.800 -0.070 0.000 2.513 39 G HA2 -0.247 3.985 3.960 0.455 0.000 0.219 39 G HA3 -0.247 3.985 3.960 0.455 0.000 0.219 39 G C 1.349 176.206 174.900 -0.072 0.000 1.160 39 G CA 1.686 46.735 45.100 -0.085 0.000 0.767 39 G HN 0.336 nan 8.290 nan 0.000 0.571 40 V N 1.291 121.173 119.914 -0.053 0.000 2.261 40 V HA -0.181 4.211 4.120 0.455 0.000 0.246 40 V C 2.517 178.586 176.094 -0.042 0.000 1.047 40 V CA 2.353 64.628 62.300 -0.042 0.000 1.015 40 V CB -0.565 31.241 31.823 -0.028 0.000 0.642 40 V HN 0.452 nan 8.190 nan 0.000 0.446 41 D N 0.162 120.539 120.400 -0.038 0.000 2.149 41 D HA -0.164 4.749 4.640 0.455 0.000 0.198 41 D C 2.080 178.347 176.300 -0.056 0.000 0.990 41 D CA 1.631 55.611 54.000 -0.035 0.000 0.839 41 D CB -0.151 40.633 40.800 -0.027 0.000 0.948 41 D HN 0.381 nan 8.370 nan 0.000 0.460 42 A N 0.131 122.904 122.820 -0.079 0.000 1.858 42 A HA -0.104 4.488 4.320 0.455 0.000 0.216 42 A C 2.499 180.009 177.584 -0.123 0.000 1.190 42 A CA 1.291 53.254 52.037 -0.124 0.000 0.617 42 A CB -0.957 17.962 19.000 -0.134 0.000 0.827 42 A HN 0.362 nan 8.150 nan 0.000 0.443 43 L N -0.424 120.744 121.223 -0.091 0.000 2.042 43 L HA -0.224 4.389 4.340 0.455 0.000 0.210 43 L C 2.385 179.228 176.870 -0.045 0.000 1.076 43 L CA 1.373 56.170 54.840 -0.071 0.000 0.749 43 L CB -0.621 41.403 42.059 -0.058 0.000 0.893 43 L HN 0.361 nan 8.230 nan 0.000 0.432 44 N N 0.173 118.852 118.700 -0.035 0.000 2.149 44 N HA -0.171 4.842 4.740 0.455 0.000 0.188 44 N C 1.728 177.243 175.510 0.007 0.000 1.019 44 N CA 1.265 54.308 53.050 -0.011 0.000 0.857 44 N CB 0.006 38.489 38.487 -0.008 0.000 0.997 44 N HN 0.329 nan 8.380 nan 0.000 0.426 45 K N -0.063 120.330 120.400 -0.012 0.000 2.137 45 K HA 0.118 4.711 4.320 0.455 0.000 0.202 45 K C 1.942 178.600 176.600 0.098 0.000 1.052 45 K CA 0.332 56.642 56.287 0.039 0.000 0.961 45 K CB -0.033 32.454 32.500 -0.022 0.000 0.741 45 K HN 0.123 nan 8.250 nan 0.000 0.452 46 L N 1.503 122.699 121.223 -0.044 0.000 2.187 46 L HA -0.224 4.389 4.340 0.455 0.000 0.213 46 L C 2.383 179.319 176.870 0.110 0.000 1.100 46 L CA 1.254 56.105 54.840 0.018 0.000 0.765 46 L CB -0.354 41.654 42.059 -0.085 0.000 0.904 46 L HN 0.282 nan 8.230 nan 0.000 0.437 47 Q N -0.331 119.506 119.800 0.061 0.000 2.181 47 Q HA -0.192 4.421 4.340 0.455 0.000 0.205 47 Q C 2.262 178.302 176.000 0.068 0.000 0.980 47 Q CA 1.434 57.266 55.803 0.049 0.000 0.862 47 Q CB -0.250 28.504 28.738 0.026 0.000 0.905 47 Q HN 0.564 nan 8.270 nan 0.000 0.429 48 A N 0.918 123.798 122.820 0.101 0.000 2.259 48 A HA 0.141 4.734 4.320 0.455 0.000 0.212 48 A C 1.106 178.724 177.584 0.056 0.000 1.178 48 A CA 0.840 52.924 52.037 0.079 0.000 0.734 48 A CB -1.079 17.981 19.000 0.099 0.000 0.774 48 A HN 0.446 nan 8.150 nan 0.000 0.481 49 G N -2.613 106.244 108.800 0.094 0.000 2.939 49 G HA2 0.267 4.500 3.960 0.455 0.000 0.278 49 G HA3 0.267 4.500 3.960 0.455 0.000 0.278 49 G C 1.193 176.072 174.900 -0.035 0.000 1.487 49 G CA 0.405 45.539 45.100 0.057 0.000 0.935 49 G HN 2.136 nan 8.290 nan 0.000 0.553 50 G N -2.333 106.432 108.800 -0.059 0.000 2.175 50 G HA2 -0.121 4.112 3.960 0.455 0.000 0.244 50 G HA3 -0.121 4.112 3.960 0.455 0.000 0.244 50 G C 0.377 175.137 174.900 -0.235 0.000 0.982 50 G CA 1.060 46.059 45.100 -0.169 0.000 0.641 50 G HN 1.606 nan 8.290 nan 0.000 0.527 51 Y N 0.375 120.669 120.300 -0.011 0.000 2.308 51 Y HA 0.515 5.186 4.550 0.201 0.000 0.329 51 Y C 1.525 177.397 175.900 -0.047 0.000 1.111 51 Y CA 0.594 58.683 58.100 -0.019 0.000 1.179 51 Y CB 1.946 40.395 38.460 -0.019 0.000 1.201 51 Y HN 0.097 nan 8.280 nan 0.000 0.483 52 G N 2.096 110.946 108.800 0.083 0.000 3.192 52 G HA2 0.156 4.389 3.960 0.455 0.000 0.239 52 G HA3 0.156 4.389 3.960 0.455 0.000 0.239 52 G C -0.907 173.963 174.900 -0.050 0.000 1.084 52 G CA 0.230 45.330 45.100 0.000 0.000 0.784 52 G HN 0.408 nan 8.290 nan 0.000 0.540 53 F N 0.269 120.047 119.950 -0.286 0.000 2.635 53 F HA 0.555 5.338 4.527 0.425 0.000 0.314 53 F C -1.474 174.176 175.800 -0.248 0.000 1.119 53 F CA -1.046 56.710 58.000 -0.406 0.000 1.000 53 F CB 2.027 40.442 39.000 -0.975 0.000 1.278 53 F HN -0.142 nan 8.300 nan 0.000 0.446 54 V N 6.416 126.309 119.914 -0.036 0.000 2.487 54 V HA 0.518 4.911 4.120 0.455 0.000 0.298 54 V C -0.431 175.746 176.094 0.138 0.000 1.028 54 V CA -0.648 61.670 62.300 0.030 0.000 0.860 54 V CB 1.938 33.686 31.823 -0.125 0.000 0.991 54 V HN 0.570 nan 8.190 nan 0.000 0.427 55 I N 3.746 124.422 120.570 0.176 0.000 2.382 55 I HA 0.446 4.888 4.170 0.455 0.000 0.285 55 I C -0.029 176.089 176.117 0.002 0.000 1.007 55 I CA 0.066 61.438 61.300 0.120 0.000 1.142 55 I CB 1.722 39.809 38.000 0.146 0.000 1.289 55 I HN 0.617 nan 8.210 nan 0.000 0.453 56 S N 4.519 120.181 115.700 -0.064 0.000 2.482 56 S HA 0.339 5.082 4.470 0.455 0.000 0.303 56 S C -0.629 173.908 174.600 -0.104 0.000 1.091 56 S CA -0.685 57.456 58.200 -0.098 0.000 1.057 56 S CB 1.590 64.707 63.200 -0.139 0.000 1.031 56 S HN 0.637 nan 8.310 nan 0.000 0.485 57 D N 2.365 122.714 120.400 -0.084 0.000 2.371 57 D HA 0.117 5.030 4.640 0.455 0.000 0.242 57 D C 0.743 177.041 176.300 -0.003 0.000 1.218 57 D CA -0.320 53.655 54.000 -0.042 0.000 0.945 57 D CB 0.353 41.115 40.800 -0.062 0.000 1.137 57 D HN 0.621 nan 8.370 nan 0.000 0.464 58 W N 1.256 122.510 121.300 -0.076 0.000 2.633 58 W HA 0.135 5.069 4.660 0.457 0.000 0.295 58 W C -0.316 176.195 176.519 -0.013 0.000 1.133 58 W CA 0.147 57.467 57.345 -0.041 0.000 1.490 58 W CB -0.301 29.157 29.460 -0.003 0.000 1.127 58 W HN 0.272 nan 8.180 nan 0.000 0.538 59 N N 2.052 120.994 118.700 0.403 0.000 2.406 59 N HA 0.225 5.238 4.740 0.455 0.000 0.251 59 N C -0.530 175.060 175.510 0.133 0.000 1.069 59 N CA 0.606 53.824 53.050 0.279 0.000 0.947 59 N CB 0.717 39.356 38.487 0.253 0.000 1.111 59 N HN 0.049 nan 8.380 nan 0.000 0.497 60 M N 1.956 121.602 119.600 0.077 0.000 2.520 60 M HA 0.440 5.193 4.480 0.455 0.000 0.283 60 M C -2.588 173.732 176.300 0.033 0.000 1.237 60 M CA -1.654 53.671 55.300 0.041 0.000 0.885 60 M CB 3.104 35.701 32.600 -0.004 0.000 1.727 60 M HN 0.154 nan 8.290 nan 0.000 0.468 61 P HA 0.349 nan 4.420 nan 0.000 0.276 61 P C -0.537 176.767 177.300 0.007 0.000 1.261 61 P CA 0.051 63.167 63.100 0.026 0.000 0.800 61 P CB 0.790 32.509 31.700 0.031 0.000 1.066 62 N N -1.757 116.946 118.700 0.005 0.000 1.904 62 N HA -0.223 4.789 4.740 0.455 0.000 0.217 62 N C 0.306 175.806 175.510 -0.018 0.000 1.020 62 N CA 1.993 55.040 53.050 -0.005 0.000 3.606 62 N CB -1.131 37.352 38.487 -0.007 0.000 0.733 62 N HN 0.639 nan 8.380 nan 0.000 0.351 63 M N 1.696 121.279 119.600 -0.029 0.000 2.331 63 M HA 0.140 4.892 4.480 0.455 0.000 0.228 63 M C -1.643 174.611 176.300 -0.077 0.000 0.986 63 M CA -0.479 54.789 55.300 -0.052 0.000 0.972 63 M CB 1.099 33.663 32.600 -0.060 0.000 2.359 63 M HN 0.191 nan 8.290 nan 0.000 0.459 64 D N 2.802 123.146 120.400 -0.092 0.000 2.393 64 D HA 0.379 5.292 4.640 0.455 0.000 0.246 64 D C 1.246 177.385 176.300 -0.268 0.000 1.275 64 D CA 0.254 54.164 54.000 -0.149 0.000 0.979 64 D CB 0.447 41.165 40.800 -0.137 0.000 1.101 64 D HN 0.570 nan 8.370 nan 0.000 0.505 65 G N -0.658 107.900 108.800 -0.403 0.000 2.480 65 G HA2 -0.271 3.962 3.960 0.455 0.000 0.216 65 G HA3 -0.271 3.962 3.960 0.455 0.000 0.216 65 G C 1.301 175.871 174.900 -0.551 0.000 1.200 65 G CA 1.058 45.879 45.100 -0.466 0.000 0.782 65 G HN 0.457 nan 8.290 nan 0.000 0.554 66 L N 0.816 121.516 121.223 -0.872 0.000 2.043 66 L HA -0.078 4.535 4.340 0.455 0.000 0.212 66 L C 2.638 179.307 176.870 -0.335 0.000 1.075 66 L CA 2.735 57.180 54.840 -0.658 0.000 0.752 66 L CB -0.683 40.938 42.059 -0.730 0.000 0.891 66 L HN 0.360 nan 8.230 nan 0.000 0.432 67 E N -0.738 119.299 120.200 -0.272 0.000 2.077 67 E HA -0.243 4.380 4.350 0.455 0.000 0.193 67 E C 2.074 178.580 176.600 -0.156 0.000 0.989 67 E CA 1.525 57.826 56.400 -0.164 0.000 0.800 67 E CB -0.526 29.100 29.700 -0.123 0.000 0.746 67 E HN 0.425 nan 8.360 nan 0.000 0.452 68 L N 0.101 121.213 121.223 -0.184 0.000 2.012 68 L HA -0.101 4.512 4.340 0.455 0.000 0.210 68 L C 2.202 178.978 176.870 -0.158 0.000 1.073 68 L CA 1.734 56.478 54.840 -0.159 0.000 0.748 68 L CB -0.913 41.043 42.059 -0.173 0.000 0.891 68 L HN 0.377 nan 8.230 nan 0.000 0.431 69 L N -0.177 120.932 121.223 -0.190 0.000 1.994 69 L HA -0.226 4.387 4.340 0.455 0.000 0.208 69 L C 2.499 179.291 176.870 -0.129 0.000 1.071 69 L CA 1.971 56.711 54.840 -0.168 0.000 0.745 69 L CB -0.827 41.117 42.059 -0.191 0.000 0.892 69 L HN 0.260 nan 8.230 nan 0.000 0.431 70 K N -1.197 119.129 120.400 -0.123 0.000 2.063 70 K HA -0.167 4.426 4.320 0.455 0.000 0.208 70 K C 1.872 178.425 176.600 -0.078 0.000 1.048 70 K CA 2.053 58.287 56.287 -0.088 0.000 0.928 70 K CB -0.452 32.001 32.500 -0.078 0.000 0.713 70 K HN 0.450 nan 8.250 nan 0.000 0.442 71 T N 1.534 116.037 114.554 -0.085 0.000 2.708 71 T HA -0.096 4.527 4.350 0.455 0.000 0.266 71 T C 1.901 176.559 174.700 -0.071 0.000 1.037 71 T CA 1.116 63.173 62.100 -0.072 0.000 1.146 71 T CB -0.181 68.643 68.868 -0.074 0.000 0.865 71 T HN 0.133 nan 8.240 nan 0.000 0.435 72 I N 0.673 121.191 120.570 -0.086 0.000 2.163 72 I HA -0.183 4.260 4.170 0.455 0.000 0.243 72 I C 2.794 178.866 176.117 -0.075 0.000 1.085 72 I CA 1.179 62.428 61.300 -0.085 0.000 1.347 72 I CB -0.268 37.666 38.000 -0.109 0.000 1.044 72 I HN 0.064 nan 8.210 nan 0.000 0.408 73 R N 0.735 121.188 120.500 -0.078 0.000 2.152 73 R HA -0.062 4.551 4.340 0.455 0.000 0.232 73 R C 2.037 178.306 176.300 -0.052 0.000 1.117 73 R CA 1.367 57.427 56.100 -0.067 0.000 0.981 73 R CB -0.579 29.681 30.300 -0.066 0.000 0.870 73 R HN 0.387 nan 8.270 nan 0.000 0.451 74 A N 0.694 123.485 122.820 -0.049 0.000 2.195 74 A HA -0.027 4.565 4.320 0.455 0.000 0.210 74 A C 0.670 178.233 177.584 -0.035 0.000 1.165 74 A CA -0.149 51.865 52.037 -0.039 0.000 0.806 74 A CB 0.050 19.028 19.000 -0.037 0.000 0.847 74 A HN 0.090 nan 8.150 nan 0.000 0.482 75 D N -0.019 120.358 120.400 -0.039 0.000 2.308 75 D HA 0.285 5.198 4.640 0.455 0.000 0.251 75 D C 1.369 177.652 176.300 -0.030 0.000 1.127 75 D CA 0.556 54.536 54.000 -0.033 0.000 0.876 75 D CB 1.512 42.291 40.800 -0.035 0.000 1.176 75 D HN 0.051 nan 8.370 nan 0.000 0.446 76 G N 3.191 111.977 108.800 -0.023 0.000 2.442 76 G HA2 -0.242 3.991 3.960 0.455 0.000 0.219 76 G HA3 -0.242 3.991 3.960 0.455 0.000 0.219 76 G C 1.308 176.196 174.900 -0.020 0.000 1.141 76 G CA 1.075 46.162 45.100 -0.021 0.000 0.763 76 G HN 0.604 nan 8.290 nan 0.000 0.554 77 A N 0.288 123.097 122.820 -0.018 0.000 1.930 77 A HA 0.285 4.877 4.320 0.455 0.000 0.215 77 A C 2.328 179.900 177.584 -0.020 0.000 1.176 77 A CA 1.283 53.311 52.037 -0.015 0.000 0.632 77 A CB -0.135 18.860 19.000 -0.008 0.000 0.819 77 A HN 0.368 nan 8.150 nan 0.000 0.445 78 M N -0.864 118.719 119.600 -0.027 0.000 2.502 78 M HA 0.046 4.799 4.480 0.455 0.000 0.243 78 M C 2.039 178.306 176.300 -0.055 0.000 1.130 78 M CA 0.622 55.899 55.300 -0.039 0.000 1.055 78 M CB 0.020 32.593 32.600 -0.044 0.000 1.457 78 M HN 0.425 nan 8.290 nan 0.000 0.488 79 S N 1.722 117.393 115.700 -0.048 0.000 2.408 79 S HA -0.273 4.470 4.470 0.455 0.000 0.241 79 S C 1.782 176.344 174.600 -0.065 0.000 1.080 79 S CA 2.107 60.275 58.200 -0.053 0.000 1.109 79 S CB -0.067 63.109 63.200 -0.040 0.000 0.966 79 S HN 0.623 nan 8.310 nan 0.000 0.449 80 A N 0.003 122.786 122.820 -0.062 0.000 2.275 80 A HA 0.411 5.003 4.320 0.455 0.000 0.212 80 A C 0.515 178.036 177.584 -0.106 0.000 1.201 80 A CA -0.269 51.725 52.037 -0.072 0.000 0.843 80 A CB -0.211 18.759 19.000 -0.051 0.000 0.873 80 A HN 0.460 nan 8.150 nan 0.000 0.492 81 L N 1.677 122.829 121.223 -0.117 0.000 2.584 81 L HA 0.190 4.803 4.340 0.455 0.000 0.272 81 L C -2.389 174.317 176.870 -0.273 0.000 1.195 81 L CA -1.556 53.182 54.840 -0.169 0.000 0.920 81 L CB 0.131 42.105 42.059 -0.141 0.000 1.173 81 L HN 0.021 nan 8.230 nan 0.000 0.489 82 P HA 0.121 nan 4.420 nan 0.000 0.268 82 P C -1.268 175.590 177.300 -0.738 0.000 1.204 82 P CA -0.013 62.699 63.100 -0.646 0.000 0.768 82 P CB 0.720 31.799 31.700 -1.035 0.000 0.842 83 V N 4.782 124.387 119.914 -0.515 0.000 2.447 83 V HA 0.260 4.652 4.120 0.455 0.000 0.292 83 V C -0.395 175.548 176.094 -0.252 0.000 1.021 83 V CA -0.633 61.452 62.300 -0.359 0.000 0.850 83 V CB 1.614 33.295 31.823 -0.236 0.000 1.005 83 V HN 0.337 nan 8.190 nan 0.000 0.426 84 L N 6.373 127.513 121.223 -0.138 0.000 2.265 84 L HA 0.616 5.228 4.340 0.455 0.000 0.289 84 L C -0.083 176.712 176.870 -0.125 0.000 1.033 84 L CA -0.026 54.786 54.840 -0.046 0.000 0.814 84 L CB 1.205 43.362 42.059 0.162 0.000 1.203 84 L HN 0.511 nan 8.230 nan 0.000 0.423 85 M N 5.684 125.149 119.600 -0.225 0.000 2.162 85 M HA 0.251 5.004 4.480 0.455 0.000 0.356 85 M C -0.420 175.600 176.300 -0.467 0.000 1.303 85 M CA -0.044 55.036 55.300 -0.367 0.000 1.116 85 M CB 1.126 33.406 32.600 -0.533 0.000 1.632 85 M HN 0.357 nan 8.290 nan 0.000 0.469 86 V N 3.079 122.809 119.914 -0.306 0.000 2.405 86 V HA 0.178 4.571 4.120 0.455 0.000 0.253 86 V C 0.311 176.354 176.094 -0.086 0.000 0.963 86 V CA -0.329 61.825 62.300 -0.244 0.000 1.003 86 V CB 1.074 32.776 31.823 -0.200 0.000 1.251 86 V HN 0.977 nan 8.190 nan 0.000 0.520 87 T N 1.018 115.530 114.554 -0.069 0.000 2.910 87 T HA 0.691 5.314 4.350 0.455 0.000 0.279 87 T C 1.282 176.059 174.700 0.128 0.000 0.989 87 T CA 0.529 62.678 62.100 0.082 0.000 0.968 87 T CB 2.019 70.978 68.868 0.153 0.000 1.135 87 T HN 0.443 nan 8.240 nan 0.000 0.562 88 A N 0.645 123.542 122.820 0.129 0.000 1.871 88 A HA 0.214 4.807 4.320 0.455 0.000 0.211 88 A C 0.800 178.435 177.584 0.084 0.000 1.207 88 A CA 0.582 52.691 52.037 0.120 0.000 0.620 88 A CB -0.688 18.383 19.000 0.119 0.000 0.860 88 A HN 0.884 nan 8.150 nan 0.000 0.450 89 E N -0.067 120.157 120.200 0.039 0.000 2.344 89 E HA 0.450 5.073 4.350 0.455 0.000 0.270 89 E C -0.097 176.488 176.600 -0.025 0.000 1.021 89 E CA 0.092 56.474 56.400 -0.030 0.000 0.887 89 E CB 0.841 30.468 29.700 -0.121 0.000 0.997 89 E HN 0.214 nan 8.360 nan 0.000 0.429 90 A N 4.214 127.001 122.820 -0.055 0.000 2.637 90 A HA 0.121 4.714 4.320 0.455 0.000 0.293 90 A C 0.069 177.545 177.584 -0.179 0.000 1.216 90 A CA -0.610 51.366 52.037 -0.103 0.000 0.956 90 A CB 0.011 18.980 19.000 -0.051 0.000 1.174 90 A HN 0.547 nan 8.150 nan 0.000 0.525 91 K N 0.774 121.057 120.400 -0.195 0.000 2.524 91 K HA -0.044 4.549 4.320 0.455 0.000 0.279 91 K C 1.108 177.582 176.600 -0.211 0.000 0.993 91 K CA 0.191 56.368 56.287 -0.184 0.000 1.030 91 K CB 0.803 33.189 32.500 -0.190 0.000 0.891 91 K HN 0.457 nan 8.250 nan 0.000 0.488 92 K N 2.844 123.151 120.400 -0.154 0.000 2.103 92 K HA -0.199 4.393 4.320 0.455 0.000 0.207 92 K C 1.002 177.525 176.600 -0.128 0.000 1.048 92 K CA 1.459 57.661 56.287 -0.141 0.000 0.930 92 K CB 0.264 32.707 32.500 -0.094 0.000 0.716 92 K HN 0.475 nan 8.250 nan 0.000 0.444 93 E N 0.465 120.600 120.200 -0.109 0.000 2.216 93 E HA -0.103 4.520 4.350 0.455 0.000 0.192 93 E C 1.639 178.198 176.600 -0.068 0.000 0.988 93 E CA 0.506 56.863 56.400 -0.071 0.000 0.834 93 E CB -0.154 29.518 29.700 -0.047 0.000 0.772 93 E HN 0.377 nan 8.360 nan 0.000 0.479 94 N N 1.161 119.759 118.700 -0.170 0.000 2.120 94 N HA -0.108 4.905 4.740 0.455 0.000 0.188 94 N C 1.859 177.343 175.510 -0.044 0.000 1.024 94 N CA 0.723 53.640 53.050 -0.221 0.000 0.852 94 N CB -0.128 37.913 38.487 -0.744 0.000 1.003 94 N HN 0.164 nan 8.380 nan 0.000 0.424 95 I N 1.501 121.925 120.570 -0.244 0.000 2.179 95 I HA -0.200 4.242 4.170 0.455 0.000 0.242 95 I C 2.169 178.251 176.117 -0.059 0.000 1.088 95 I CA 0.820 61.944 61.300 -0.294 0.000 1.357 95 I CB -1.082 36.689 38.000 -0.381 0.000 1.051 95 I HN 0.025 nan 8.210 nan 0.000 0.409 96 I N 1.429 121.973 120.570 -0.044 0.000 2.127 96 I HA -0.260 4.183 4.170 0.455 0.000 0.241 96 I C 2.889 179.039 176.117 0.055 0.000 1.075 96 I CA 1.720 63.020 61.300 0.000 0.000 1.334 96 I CB -1.657 36.337 38.000 -0.009 0.000 1.040 96 I HN 0.140 nan 8.210 nan 0.000 0.405 97 A N 1.064 123.943 122.820 0.100 0.000 1.873 97 A HA -0.207 4.386 4.320 0.455 0.000 0.218 97 A C 2.596 180.282 177.584 0.169 0.000 1.193 97 A CA 2.644 54.771 52.037 0.151 0.000 0.629 97 A CB -1.028 18.117 19.000 0.241 0.000 0.826 97 A HN 0.451 nan 8.150 nan 0.000 0.447 98 A N -0.335 122.651 122.820 0.277 0.000 1.908 98 A HA 0.104 4.697 4.320 0.455 0.000 0.218 98 A C 2.524 180.189 177.584 0.135 0.000 1.181 98 A CA 2.404 54.591 52.037 0.250 0.000 0.627 98 A CB -1.079 18.224 19.000 0.505 0.000 0.818 98 A HN 1.179 nan 8.150 nan 0.000 0.445 99 A N -1.364 121.526 122.820 0.116 0.000 1.930 99 A HA -0.187 4.406 4.320 0.455 0.000 0.217 99 A C 2.194 179.799 177.584 0.035 0.000 1.175 99 A CA 1.637 53.711 52.037 0.062 0.000 0.627 99 A CB -0.499 18.525 19.000 0.040 0.000 0.815 99 A HN 0.615 nan 8.150 nan 0.000 0.443 100 Q N -0.580 119.244 119.800 0.040 0.000 2.020 100 Q HA -0.145 4.468 4.340 0.455 0.000 0.202 100 Q C 2.239 178.246 176.000 0.011 0.000 0.982 100 Q CA 1.562 57.379 55.803 0.023 0.000 0.838 100 Q CB -0.312 28.444 28.738 0.030 0.000 0.899 100 Q HN 0.606 nan 8.270 nan 0.000 0.423 101 A N -0.381 122.447 122.820 0.014 0.000 2.178 101 A HA 0.047 4.640 4.320 0.455 0.000 0.218 101 A C 1.333 178.900 177.584 -0.029 0.000 1.157 101 A CA 1.357 53.386 52.037 -0.014 0.000 0.689 101 A CB -0.504 18.477 19.000 -0.032 0.000 0.787 101 A HN 0.618 nan 8.150 nan 0.000 0.465 102 G N -2.363 106.427 108.800 -0.017 0.000 2.141 102 G HA2 0.197 4.429 3.960 0.455 0.000 0.195 102 G HA3 0.197 4.429 3.960 0.455 0.000 0.195 102 G C 0.246 175.119 174.900 -0.046 0.000 1.012 102 G CA 0.117 45.198 45.100 -0.032 0.000 0.696 102 G HN 1.540 nan 8.290 nan 0.000 0.508 103 A N 0.129 122.937 122.820 -0.021 0.000 2.462 103 A HA 0.687 5.280 4.320 0.455 0.000 0.243 103 A C 1.588 179.149 177.584 -0.038 0.000 1.076 103 A CA 1.106 53.124 52.037 -0.031 0.000 0.773 103 A CB 0.409 19.436 19.000 0.046 0.000 1.010 103 A HN 1.066 nan 8.150 nan 0.000 0.493 104 S N 1.012 116.656 115.700 -0.093 0.000 2.436 104 S HA 0.313 5.056 4.470 0.455 0.000 0.228 104 S C 0.957 175.530 174.600 -0.046 0.000 1.014 104 S CA 0.835 58.974 58.200 -0.102 0.000 0.950 104 S CB -0.057 63.014 63.200 -0.215 0.000 0.784 104 S HN 1.473 nan 8.310 nan 0.000 0.504 105 G N -0.692 108.098 108.800 -0.017 0.000 2.506 105 G HA2 0.531 4.763 3.960 0.455 0.000 0.292 105 G HA3 0.531 4.763 3.960 0.455 0.000 0.292 105 G C -2.390 172.557 174.900 0.078 0.000 1.425 105 G CA -0.653 44.467 45.100 0.033 0.000 0.788 105 G HN 0.044 nan 8.290 nan 0.000 0.490 106 Y N -0.297 119.989 120.300 -0.023 0.000 2.433 106 Y HA 0.644 5.472 4.550 0.462 0.000 0.337 106 Y C -0.892 174.977 175.900 -0.051 0.000 1.026 106 Y CA -0.725 57.367 58.100 -0.014 0.000 1.037 106 Y CB 2.437 40.907 38.460 0.017 0.000 1.245 106 Y HN 0.491 nan 8.280 nan 0.000 0.443 107 V N 5.995 125.881 119.914 -0.048 0.000 2.638 107 V HA 0.430 4.823 4.120 0.455 0.000 0.306 107 V C -0.998 175.097 176.094 0.002 0.000 1.052 107 V CA -1.032 61.227 62.300 -0.068 0.000 0.885 107 V CB 1.918 33.509 31.823 -0.386 0.000 0.999 107 V HN 0.537 nan 8.190 nan 0.000 0.424 108 V N 5.708 125.697 119.914 0.126 0.000 2.406 108 V HA 0.316 4.709 4.120 0.455 0.000 0.272 108 V C 0.447 176.674 176.094 0.222 0.000 1.043 108 V CA -0.676 61.728 62.300 0.174 0.000 0.915 108 V CB 1.309 33.226 31.823 0.158 0.000 0.988 108 V HN 0.965 nan 8.190 nan 0.000 0.466 109 K N 7.176 127.731 120.400 0.258 0.000 2.154 109 K HA 0.543 5.136 4.320 0.455 0.000 0.264 109 K C -2.608 174.113 176.600 0.202 0.000 1.008 109 K CA -1.528 54.974 56.287 0.359 0.000 0.937 109 K CB 0.886 33.580 32.500 0.323 0.000 1.002 109 K HN 0.384 nan 8.250 nan 0.000 0.469 110 P HA 0.138 nan 4.420 nan 0.000 0.284 110 P C -1.161 176.238 177.300 0.165 0.000 1.253 110 P CA -0.385 62.774 63.100 0.098 0.000 0.800 110 P CB 0.374 32.083 31.700 0.014 0.000 0.961 111 F N -0.758 119.209 119.950 0.029 0.000 2.631 111 F HA 0.795 5.590 4.527 0.446 0.000 0.328 111 F C 0.141 175.952 175.800 0.019 0.000 1.067 111 F CA -1.020 56.995 58.000 0.025 0.000 0.969 111 F CB 0.967 39.981 39.000 0.023 0.000 1.332 111 F HN 0.349 nan 8.300 nan 0.000 0.490 112 T N -1.938 112.711 114.554 0.159 0.000 2.948 112 T HA 0.635 5.257 4.350 0.455 0.000 0.285 112 T C 0.899 175.685 174.700 0.143 0.000 1.019 112 T CA -0.303 61.828 62.100 0.052 0.000 1.013 112 T CB 1.421 70.323 68.868 0.057 0.000 1.117 112 T HN 1.016 nan 8.240 nan 0.000 0.533 113 A N 0.702 123.564 122.820 0.070 0.000 1.940 113 A HA 0.152 4.745 4.320 0.455 0.000 0.219 113 A C 2.594 180.245 177.584 0.112 0.000 1.176 113 A CA 2.062 54.155 52.037 0.094 0.000 0.631 113 A CB -1.602 17.425 19.000 0.046 0.000 0.814 113 A HN 1.271 nan 8.150 nan 0.000 0.446 114 A N -0.816 122.058 122.820 0.090 0.000 1.883 114 A HA -0.127 4.466 4.320 0.455 0.000 0.217 114 A C 2.330 179.971 177.584 0.096 0.000 1.186 114 A CA 2.438 54.525 52.037 0.082 0.000 0.624 114 A CB -1.392 17.646 19.000 0.063 0.000 0.822 114 A HN 0.458 nan 8.150 nan 0.000 0.444 115 T N -0.014 114.615 114.554 0.124 0.000 2.746 115 T HA -0.131 4.492 4.350 0.455 0.000 0.267 115 T C 1.836 176.588 174.700 0.085 0.000 1.039 115 T CA 1.486 63.654 62.100 0.114 0.000 1.142 115 T CB -0.369 68.596 68.868 0.161 0.000 0.866 115 T HN 0.304 nan 8.240 nan 0.000 0.444 116 L N 1.307 122.614 121.223 0.141 0.000 2.027 116 L HA 0.008 4.621 4.340 0.455 0.000 0.206 116 L C 2.507 179.404 176.870 0.044 0.000 1.074 116 L CA 1.882 56.756 54.840 0.058 0.000 0.745 116 L CB -0.639 41.530 42.059 0.184 0.000 0.898 116 L HN 0.261 nan 8.230 nan 0.000 0.433 117 E N -0.564 119.692 120.200 0.093 0.000 2.070 117 E HA -0.324 4.299 4.350 0.455 0.000 0.197 117 E C 2.096 178.752 176.600 0.092 0.000 1.004 117 E CA 1.689 58.157 56.400 0.114 0.000 0.805 117 E CB -0.203 29.564 29.700 0.111 0.000 0.744 117 E HN 0.669 nan 8.360 nan 0.000 0.451 118 E N 0.088 120.330 120.200 0.069 0.000 2.021 118 E HA -0.255 4.368 4.350 0.455 0.000 0.200 118 E C 2.061 178.681 176.600 0.033 0.000 1.015 118 E CA 1.500 57.933 56.400 0.056 0.000 0.824 118 E CB 0.089 29.818 29.700 0.049 0.000 0.762 118 E HN 0.052 nan 8.360 nan 0.000 0.454 119 K N 0.428 120.830 120.400 0.003 0.000 2.032 119 K HA -0.166 4.427 4.320 0.455 0.000 0.209 119 K C 2.344 178.899 176.600 -0.075 0.000 1.048 119 K CA 1.081 57.350 56.287 -0.029 0.000 0.927 119 K CB -0.664 31.800 32.500 -0.059 0.000 0.712 119 K HN 0.307 nan 8.250 nan 0.000 0.441 120 L N 1.371 122.520 121.223 -0.123 0.000 2.046 120 L HA -0.206 4.407 4.340 0.455 0.000 0.208 120 L C 2.123 178.820 176.870 -0.289 0.000 1.077 120 L CA 1.052 55.675 54.840 -0.363 0.000 0.747 120 L CB -0.542 41.355 42.059 -0.269 0.000 0.896 120 L HN 0.215 nan 8.230 nan 0.000 0.432 121 N N 0.238 118.978 118.700 0.067 0.000 2.120 121 N HA -0.205 4.808 4.740 0.455 0.000 0.188 121 N C 1.814 177.405 175.510 0.136 0.000 1.024 121 N CA 1.254 54.433 53.050 0.216 0.000 0.852 121 N CB -0.143 38.452 38.487 0.180 0.000 1.003 121 N HN 0.321 nan 8.380 nan 0.000 0.424 122 K N 0.724 121.157 120.400 0.055 0.000 2.148 122 K HA 0.055 4.648 4.320 0.455 0.000 0.204 122 K C 1.998 178.617 176.600 0.031 0.000 1.050 122 K CA 0.563 56.877 56.287 0.047 0.000 0.942 122 K CB 0.050 32.566 32.500 0.028 0.000 0.724 122 K HN 0.118 nan 8.250 nan 0.000 0.446 123 I N -0.003 120.547 120.570 -0.032 0.000 2.406 123 I HA -0.202 4.241 4.170 0.455 0.000 0.249 123 I C 1.562 177.694 176.117 0.025 0.000 1.122 123 I CA 0.745 62.014 61.300 -0.052 0.000 1.431 123 I CB -0.131 37.808 38.000 -0.102 0.000 1.087 123 I HN 0.041 nan 8.210 nan 0.000 0.424 124 F N 1.232 121.265 119.950 0.137 0.000 2.234 124 F HA -0.174 4.614 4.527 0.436 0.000 0.299 124 F C 2.492 178.340 175.800 0.079 0.000 1.087 124 F CA 1.255 59.327 58.000 0.120 0.000 1.340 124 F CB -0.681 38.398 39.000 0.132 0.000 1.031 124 F HN 0.086 nan 8.300 nan 0.000 0.500 125 E N 1.005 121.350 120.200 0.241 0.000 2.014 125 E HA -0.178 4.445 4.350 0.455 0.000 0.190 125 E C 2.160 178.820 176.600 0.100 0.000 0.980 125 E CA 1.300 57.789 56.400 0.148 0.000 0.807 125 E CB -0.258 29.512 29.700 0.116 0.000 0.770 125 E HN -0.030 nan 8.360 nan 0.000 0.451 126 K N -0.507 119.936 120.400 0.073 0.000 2.189 126 K HA -0.152 4.441 4.320 0.455 0.000 0.207 126 K C 1.184 177.810 176.600 0.043 0.000 1.046 126 K CA 1.283 57.597 56.287 0.044 0.000 0.928 126 K CB -0.321 32.193 32.500 0.024 0.000 0.720 126 K HN 0.149 nan 8.250 nan 0.000 0.458 127 L N -2.295 118.967 121.223 0.065 0.000 2.540 127 L HA 0.386 4.999 4.340 0.455 0.000 0.188 127 L C 0.959 177.875 176.870 0.077 0.000 1.294 127 L CA 1.209 56.085 54.840 0.060 0.000 2.669 127 L CB -0.402 41.697 42.059 0.066 0.000 2.507 127 L HN 0.216 nan 8.230 nan 0.000 1.090 128 G N -0.796 108.068 108.800 0.107 0.000 3.870 128 G HA2 0.422 4.655 3.960 0.455 0.000 0.239 128 G HA3 0.422 4.655 3.960 0.455 0.000 0.239 128 G C -1.074 173.878 174.900 0.086 0.000 3.909 128 G CA -0.485 44.669 45.100 0.089 0.000 0.525 128 G HN 0.020 nan 8.290 nan 0.000 0.243 129 M N 0.000 119.668 119.600 0.114 0.000 2.572 129 M HA 0.000 4.753 4.480 0.455 0.000 0.227 129 M CA 0.000 55.324 55.300 0.040 0.000 0.988 129 M CB 0.000 32.634 32.600 0.057 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411