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 2o73_1_D DATA FIRST_RESID 2 DATA SEQUENCE DINVVNALAY EDFVKLFGNV VEKCPLISAA IWSYRPFKDL ADIEARISEF DATA SEQUENCE IHSLPDSGKE GILRCHPDLA GRDLQSGTLT PESQEEQSQA GMTTLDSAEI DATA SEQUENCE VHMYRLNSEY KERFGFPFVI CARLNNKADI VRQLSERLKN RRTAELECAI DATA SEQUENCE EEVKKICSLR LHSI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.355 176.300 0.092 0.000 2.045 2 D CA 0.000 54.035 54.000 0.059 0.000 0.868 2 D CB 0.000 40.831 40.800 0.052 0.000 0.688 3 I N 3.850 124.474 120.570 0.090 0.000 2.546 3 I HA 0.033 4.203 4.170 0.001 0.000 0.255 3 I C 1.419 177.616 176.117 0.134 0.000 1.163 3 I CA 1.386 62.761 61.300 0.125 0.000 1.457 3 I CB -0.378 37.687 38.000 0.107 0.000 1.092 3 I HN 0.450 nan 8.210 nan 0.000 0.434 4 N N -0.715 118.042 118.700 0.095 0.000 2.142 4 N HA -0.141 4.600 4.740 0.001 0.000 0.186 4 N C 1.859 177.430 175.510 0.100 0.000 1.023 4 N CA 1.478 54.577 53.050 0.081 0.000 0.852 4 N CB -0.146 38.373 38.487 0.055 0.000 0.998 4 N HN 0.177 nan 8.380 nan 0.000 0.424 5 V N 0.436 120.414 119.914 0.106 0.000 2.343 5 V HA -0.184 3.937 4.120 0.001 0.000 0.247 5 V C 2.187 178.391 176.094 0.184 0.000 1.051 5 V CA 1.253 63.623 62.300 0.118 0.000 1.036 5 V CB -0.441 31.439 31.823 0.094 0.000 0.654 5 V HN 0.149 nan 8.190 nan 0.000 0.451 6 V N 0.556 120.612 119.914 0.236 0.000 2.255 6 V HA -0.272 3.848 4.120 0.001 0.000 0.247 6 V C 2.332 178.665 176.094 0.399 0.000 1.051 6 V CA 2.271 64.802 62.300 0.385 0.000 1.018 6 V CB -0.890 31.185 31.823 0.421 0.000 0.641 6 V HN 0.561 nan 8.190 nan 0.000 0.445 7 N N 0.377 119.240 118.700 0.272 0.000 2.272 7 N HA -0.124 4.616 4.740 0.001 0.000 0.185 7 N C 1.545 177.114 175.510 0.098 0.000 1.014 7 N CA 1.580 54.713 53.050 0.139 0.000 0.870 7 N CB -0.328 38.190 38.487 0.052 0.000 0.975 7 N HN 0.544 nan 8.380 nan 0.000 0.433 8 A N -0.196 122.710 122.820 0.143 0.000 2.275 8 A HA 0.145 4.465 4.320 0.001 0.000 0.212 8 A C 0.366 178.066 177.584 0.192 0.000 1.201 8 A CA -0.238 51.874 52.037 0.125 0.000 0.843 8 A CB 0.063 19.117 19.000 0.090 0.000 0.873 8 A HN 0.027 nan 8.150 nan 0.000 0.492 9 L N 0.795 122.194 121.223 0.294 0.000 2.490 9 L HA 0.315 4.655 4.340 0.001 0.000 0.274 9 L C 1.024 178.133 176.870 0.399 0.000 1.201 9 L CA -0.207 54.837 54.840 0.339 0.000 0.869 9 L CB -0.194 42.157 42.059 0.486 0.000 1.123 9 L HN 0.322 nan 8.230 nan 0.000 0.484 10 A N 4.122 127.057 122.820 0.192 0.000 2.466 10 A HA 0.107 4.428 4.320 0.001 0.000 0.238 10 A C 1.024 178.478 177.584 -0.216 0.000 1.074 10 A CA 0.252 52.306 52.037 0.027 0.000 0.774 10 A CB -0.317 18.588 19.000 -0.159 0.000 1.015 10 A HN 0.828 nan 8.150 nan 0.000 0.498 11 Y N -0.442 119.406 120.300 -0.753 0.000 2.207 11 Y HA -0.204 4.347 4.550 0.001 0.000 0.287 11 Y C 1.646 177.272 175.900 -0.457 0.000 1.156 11 Y CA 1.805 59.116 58.100 -1.314 0.000 1.182 11 Y CB -0.575 36.759 38.460 -1.877 0.000 0.979 11 Y HN 0.761 nan 8.280 nan 0.000 0.521 12 E N 0.606 120.437 120.200 -0.615 0.000 2.085 12 E HA -0.189 4.161 4.350 0.001 0.000 0.194 12 E C 1.613 178.157 176.600 -0.092 0.000 0.994 12 E CA 1.403 57.648 56.400 -0.259 0.000 0.801 12 E CB -0.157 29.339 29.700 -0.340 0.000 0.743 12 E HN 0.612 nan 8.360 nan 0.000 0.453 13 D N -0.028 120.329 120.400 -0.073 0.000 2.162 13 D HA -0.103 4.537 4.640 0.001 0.000 0.203 13 D C 1.680 178.053 176.300 0.121 0.000 0.967 13 D CA 0.502 54.513 54.000 0.018 0.000 0.840 13 D CB -0.254 40.566 40.800 0.033 0.000 0.972 13 D HN 0.083 nan 8.370 nan 0.000 0.482 14 F N 1.673 121.664 119.950 0.068 0.000 2.095 14 F HA -0.246 4.281 4.527 0.001 0.000 0.298 14 F C 2.248 178.195 175.800 0.246 0.000 1.104 14 F CA 1.179 59.335 58.000 0.259 0.000 1.232 14 F CB -0.056 39.102 39.000 0.263 0.000 0.987 14 F HN -0.233 nan 8.300 nan 0.000 0.475 15 V N 0.290 120.352 119.914 0.246 0.000 2.358 15 V HA -0.275 3.846 4.120 0.001 0.000 0.246 15 V C 2.278 178.392 176.094 0.033 0.000 1.047 15 V CA 1.971 64.356 62.300 0.143 0.000 1.035 15 V CB -0.618 31.278 31.823 0.122 0.000 0.658 15 V HN 0.260 nan 8.190 nan 0.000 0.452 16 K N -0.412 119.990 120.400 0.003 0.000 2.063 16 K HA -0.202 4.119 4.320 0.001 0.000 0.208 16 K C 2.083 178.615 176.600 -0.113 0.000 1.048 16 K CA 1.542 57.801 56.287 -0.046 0.000 0.928 16 K CB -0.301 32.170 32.500 -0.047 0.000 0.713 16 K HN 0.280 nan 8.250 nan 0.000 0.442 17 L N -0.376 120.739 121.223 -0.180 0.000 2.068 17 L HA -0.011 4.329 4.340 0.001 0.000 0.204 17 L C 1.364 177.903 176.870 -0.551 0.000 1.076 17 L CA 1.713 56.309 54.840 -0.406 0.000 0.753 17 L CB -0.092 41.627 42.059 -0.568 0.000 0.910 17 L HN 0.014 nan 8.230 nan 0.000 0.439 18 F N -0.917 118.849 119.950 -0.307 0.000 2.695 18 F HA 0.342 4.869 4.527 0.001 0.000 0.303 18 F C 2.152 177.845 175.800 -0.179 0.000 1.091 18 F CA 0.337 58.151 58.000 -0.311 0.000 1.300 18 F CB -0.490 38.166 39.000 -0.572 0.000 1.071 18 F HN 0.080 nan 8.300 nan 0.000 0.578 19 G N -0.290 108.508 108.800 -0.002 0.000 2.509 19 G HA2 -0.251 3.709 3.960 0.001 0.000 0.218 19 G HA3 -0.251 3.709 3.960 0.001 0.000 0.218 19 G C 1.266 176.165 174.900 -0.003 0.000 1.124 19 G CA 0.521 45.629 45.100 0.014 0.000 0.776 19 G HN 0.385 nan 8.290 nan 0.000 0.547 20 N N 0.296 118.982 118.700 -0.024 0.000 2.275 20 N HA 0.053 4.793 4.740 0.001 0.000 0.236 20 N C 2.040 177.536 175.510 -0.023 0.000 1.154 20 N CA 0.216 53.246 53.050 -0.033 0.000 0.866 20 N CB 0.693 39.149 38.487 -0.050 0.000 1.093 20 N HN 0.169 nan 8.380 nan 0.000 0.515 21 V N -1.721 118.199 119.914 0.009 0.000 2.809 21 V HA 0.102 4.222 4.120 0.001 0.000 0.256 21 V C 0.707 176.818 176.094 0.028 0.000 1.080 21 V CA 0.773 63.090 62.300 0.028 0.000 1.102 21 V CB -0.248 31.621 31.823 0.077 0.000 0.705 21 V HN -0.116 nan 8.190 nan 0.000 0.475 22 V N 1.647 121.575 119.914 0.023 0.000 2.384 22 V HA 0.414 4.535 4.120 0.001 0.000 0.287 22 V C 0.038 176.102 176.094 -0.050 0.000 1.020 22 V CA -0.693 61.623 62.300 0.027 0.000 0.850 22 V CB 1.154 33.019 31.823 0.070 0.000 0.987 22 V HN 0.536 nan 8.190 nan 0.000 0.436 23 E N 5.068 125.159 120.200 -0.181 0.000 2.729 23 E HA -0.039 4.311 4.350 0.001 0.000 0.246 23 E C 0.630 177.104 176.600 -0.210 0.000 0.984 23 E CA 0.656 56.871 56.400 -0.308 0.000 0.951 23 E CB -0.159 29.124 29.700 -0.695 0.000 0.914 23 E HN 0.573 nan 8.360 nan 0.000 0.509 24 K N 2.374 122.705 120.400 -0.114 0.000 3.020 24 K HA -0.224 4.097 4.320 0.001 0.000 0.266 24 K C -0.818 175.769 176.600 -0.022 0.000 1.067 24 K CA 0.840 57.092 56.287 -0.059 0.000 0.780 24 K CB -2.124 30.343 32.500 -0.056 0.000 1.220 24 K HN 0.497 nan 8.250 nan 0.000 0.483 25 C N 0.632 119.924 119.300 -0.012 0.000 3.276 25 C HA 0.163 4.623 4.460 0.001 0.000 0.226 25 C C -0.677 174.327 174.990 0.024 0.000 1.502 25 C CA -1.154 57.879 59.018 0.024 0.000 1.488 25 C CB 0.152 27.924 27.740 0.055 0.000 2.014 25 C HN 0.322 nan 8.230 nan 0.000 0.492 26 P HA -0.147 nan 4.420 nan 0.000 0.222 26 P C 1.647 178.959 177.300 0.019 0.000 1.147 26 P CA 0.915 64.028 63.100 0.021 0.000 0.790 26 P CB 0.218 31.929 31.700 0.018 0.000 0.780 27 L N -0.221 121.011 121.223 0.016 0.000 2.081 27 L HA -0.170 4.170 4.340 0.001 0.000 0.212 27 L C 2.348 179.157 176.870 -0.103 0.000 1.080 27 L CA 1.776 56.613 54.840 -0.005 0.000 0.754 27 L CB -1.223 40.865 42.059 0.049 0.000 0.893 27 L HN -0.163 nan 8.230 nan 0.000 0.433 28 I N -0.529 119.985 120.570 -0.092 0.000 2.163 28 I HA -0.284 3.887 4.170 0.001 0.000 0.240 28 I C 2.693 178.703 176.117 -0.179 0.000 1.081 28 I CA 1.460 62.609 61.300 -0.250 0.000 1.353 28 I CB -0.813 37.166 38.000 -0.034 0.000 1.054 28 I HN 0.526 nan 8.210 nan 0.000 0.407 29 S N 1.762 117.462 115.700 -0.001 0.000 2.370 29 S HA -0.219 4.251 4.470 0.001 0.000 0.226 29 S C 2.276 177.036 174.600 0.266 0.000 1.033 29 S CA 1.153 59.446 58.200 0.155 0.000 1.011 29 S CB -0.689 62.599 63.200 0.147 0.000 0.852 29 S HN 0.417 nan 8.310 nan 0.000 0.457 30 A N 2.271 125.165 122.820 0.122 0.000 1.908 30 A HA 0.221 4.542 4.320 0.001 0.000 0.218 30 A C 2.600 180.202 177.584 0.030 0.000 1.181 30 A CA 2.071 54.162 52.037 0.090 0.000 0.627 30 A CB -1.589 17.411 19.000 -0.000 0.000 0.818 30 A HN 0.978 nan 8.150 nan 0.000 0.445 31 A N 0.685 123.434 122.820 -0.119 0.000 1.877 31 A HA -0.101 4.219 4.320 0.001 0.000 0.216 31 A C 2.124 179.638 177.584 -0.115 0.000 1.186 31 A CA 1.588 53.500 52.037 -0.208 0.000 0.620 31 A CB -0.850 17.758 19.000 -0.654 0.000 0.822 31 A HN 1.045 nan 8.150 nan 0.000 0.443 32 I N -4.585 115.982 120.570 -0.005 0.000 2.756 32 I HA -0.106 4.064 4.170 0.001 0.000 0.262 32 I C 2.139 178.382 176.117 0.210 0.000 1.225 32 I CA 1.095 62.534 61.300 0.231 0.000 1.472 32 I CB -0.362 37.808 38.000 0.283 0.000 1.094 32 I HN 0.477 nan 8.210 nan 0.000 0.454 33 W N 2.336 123.534 121.300 -0.170 0.000 2.387 33 W HA -0.165 4.495 4.660 0.001 0.000 0.272 33 W C 2.316 178.594 176.519 -0.402 0.000 1.224 33 W CA 1.739 58.813 57.345 -0.452 0.000 1.210 33 W CB -0.081 29.085 29.460 -0.490 0.000 1.125 33 W HN 0.092 nan 8.180 nan 0.000 0.572 34 S N -0.726 114.781 115.700 -0.320 0.000 2.442 34 S HA -0.200 4.271 4.470 0.001 0.000 0.236 34 S C 0.821 174.995 174.600 -0.709 0.000 1.007 34 S CA 1.119 58.979 58.200 -0.567 0.000 0.965 34 S CB -0.497 62.329 63.200 -0.624 0.000 0.773 34 S HN 0.376 nan 8.310 nan 0.000 0.504 35 Y N 1.675 121.782 120.300 -0.321 0.000 2.457 35 Y HA 0.239 4.789 4.550 0.001 0.000 0.263 35 Y C 1.018 176.496 175.900 -0.705 0.000 1.164 35 Y CA -0.810 57.087 58.100 -0.339 0.000 1.274 35 Y CB -0.432 37.976 38.460 -0.087 0.000 1.097 35 Y HN 0.195 nan 8.280 nan 0.000 0.523 36 R N 2.420 122.300 120.500 -1.034 0.000 2.698 36 R HA 0.139 4.480 4.340 0.001 0.000 0.266 36 R C -2.517 173.382 176.300 -0.670 0.000 1.026 36 R CA -1.171 54.188 56.100 -1.235 0.000 1.102 36 R CB -0.575 28.985 30.300 -1.234 0.000 0.978 36 R HN -0.021 nan 8.270 nan 0.000 0.436 37 P HA 0.145 nan 4.420 nan 0.000 0.282 37 P C -1.071 175.957 177.300 -0.452 0.000 1.249 37 P CA -0.357 62.455 63.100 -0.479 0.000 0.806 37 P CB 0.530 32.093 31.700 -0.229 0.000 0.984 38 F N 0.933 120.841 119.950 -0.070 0.000 2.384 38 F HA 0.312 4.840 4.527 0.001 0.000 0.338 38 F C 2.145 177.931 175.800 -0.023 0.000 1.103 38 F CA -0.502 57.474 58.000 -0.040 0.000 1.157 38 F CB 1.294 40.280 39.000 -0.024 0.000 1.167 38 F HN 0.338 nan 8.300 nan 0.000 0.529 39 K N 0.397 120.898 120.400 0.167 0.000 2.057 39 K HA -0.118 4.203 4.320 0.001 0.000 0.206 39 K C -0.509 176.146 176.600 0.091 0.000 1.050 39 K CA 1.853 58.194 56.287 0.090 0.000 0.935 39 K CB 0.066 32.602 32.500 0.059 0.000 0.715 39 K HN 0.911 nan 8.250 nan 0.000 0.439 40 D N -2.957 117.503 120.400 0.100 0.000 2.879 40 D HA -0.063 4.578 4.640 0.001 0.000 0.346 40 D C 0.274 176.579 176.300 0.008 0.000 1.390 40 D CA -0.685 53.349 54.000 0.056 0.000 0.838 40 D CB -0.037 40.784 40.800 0.035 0.000 1.416 40 D HN -0.114 nan 8.370 nan 0.000 0.493 41 L N 0.608 121.813 121.223 -0.030 0.000 2.079 41 L HA 0.123 4.463 4.340 0.001 0.000 0.210 41 L C 2.203 179.027 176.870 -0.077 0.000 1.081 41 L CA 2.743 57.526 54.840 -0.095 0.000 0.752 41 L CB -1.262 40.707 42.059 -0.151 0.000 0.896 41 L HN 0.672 nan 8.230 nan 0.000 0.433 42 A N -1.000 121.808 122.820 -0.021 0.000 1.978 42 A HA -0.272 4.048 4.320 0.001 0.000 0.220 42 A C 2.095 179.671 177.584 -0.013 0.000 1.170 42 A CA 1.841 53.878 52.037 -0.000 0.000 0.636 42 A CB -0.854 18.157 19.000 0.018 0.000 0.810 42 A HN 0.557 nan 8.150 nan 0.000 0.448 43 D N 0.057 120.455 120.400 -0.005 0.000 2.097 43 D HA -0.120 4.520 4.640 0.001 0.000 0.195 43 D C 1.772 178.050 176.300 -0.037 0.000 0.989 43 D CA 1.364 55.382 54.000 0.029 0.000 0.827 43 D CB -0.258 40.620 40.800 0.129 0.000 0.966 43 D HN 0.484 nan 8.370 nan 0.000 0.456 44 I N 0.605 121.041 120.570 -0.224 0.000 2.163 44 I HA -0.242 3.928 4.170 0.001 0.000 0.243 44 I C 2.405 178.405 176.117 -0.195 0.000 1.085 44 I CA 1.203 62.234 61.300 -0.448 0.000 1.347 44 I CB -0.320 37.288 38.000 -0.654 0.000 1.044 44 I HN 0.091 nan 8.210 nan 0.000 0.408 45 E N 0.823 120.953 120.200 -0.116 0.000 2.085 45 E HA -0.260 4.090 4.350 0.001 0.000 0.194 45 E C 2.333 178.923 176.600 -0.017 0.000 0.994 45 E CA 1.437 57.812 56.400 -0.040 0.000 0.801 45 E CB -0.215 29.485 29.700 -0.000 0.000 0.743 45 E HN 0.546 nan 8.360 nan 0.000 0.453 46 A N 1.428 124.236 122.820 -0.019 0.000 1.902 46 A HA -0.176 4.144 4.320 0.001 0.000 0.217 46 A C 2.062 179.644 177.584 -0.003 0.000 1.181 46 A CA 1.093 53.123 52.037 -0.013 0.000 0.623 46 A CB -0.261 18.729 19.000 -0.016 0.000 0.818 46 A HN 0.022 nan 8.150 nan 0.000 0.443 47 R N -0.212 120.290 120.500 0.003 0.000 2.081 47 R HA -0.026 4.315 4.340 0.001 0.000 0.235 47 R C 2.007 178.371 176.300 0.106 0.000 1.131 47 R CA 1.374 57.494 56.100 0.033 0.000 0.960 47 R CB -0.979 29.395 30.300 0.122 0.000 0.856 47 R HN 0.666 nan 8.270 nan 0.000 0.436 48 I N 0.305 120.919 120.570 0.074 0.000 2.179 48 I HA -0.292 3.878 4.170 0.001 0.000 0.242 48 I C 2.598 178.806 176.117 0.152 0.000 1.088 48 I CA 1.526 62.891 61.300 0.109 0.000 1.357 48 I CB -0.424 37.605 38.000 0.048 0.000 1.051 48 I HN 0.157 nan 8.210 nan 0.000 0.409 49 S N 0.388 116.141 115.700 0.088 0.000 2.359 49 S HA -0.302 4.168 4.470 0.001 0.000 0.224 49 S C 2.063 176.722 174.600 0.099 0.000 1.035 49 S CA 2.128 60.371 58.200 0.072 0.000 1.018 49 S CB -0.324 62.885 63.200 0.015 0.000 0.876 49 S HN 0.524 nan 8.310 nan 0.000 0.448 50 E N -0.919 119.334 120.200 0.089 0.000 2.106 50 E HA -0.151 4.199 4.350 0.001 0.000 0.192 50 E C 1.879 178.574 176.600 0.157 0.000 0.984 50 E CA 1.137 57.593 56.400 0.092 0.000 0.806 50 E CB -0.390 29.322 29.700 0.021 0.000 0.750 50 E HN 0.649 nan 8.360 nan 0.000 0.458 51 F N 1.419 121.409 119.950 0.068 0.000 2.069 51 F HA -0.199 4.328 4.527 0.001 0.000 0.298 51 F C 2.017 177.866 175.800 0.082 0.000 1.113 51 F CA 1.762 59.819 58.000 0.095 0.000 1.214 51 F CB -0.198 38.878 39.000 0.127 0.000 0.978 51 F HN 0.014 nan 8.300 nan 0.000 0.474 52 I N -0.592 120.118 120.570 0.234 0.000 2.163 52 I HA -0.378 3.792 4.170 0.001 0.000 0.243 52 I C 2.404 178.532 176.117 0.018 0.000 1.085 52 I CA 1.929 63.297 61.300 0.113 0.000 1.347 52 I CB -0.746 37.342 38.000 0.145 0.000 1.044 52 I HN 0.199 nan 8.210 nan 0.000 0.408 53 H N 0.885 119.933 119.070 -0.036 0.000 2.422 53 H HA -0.157 4.399 4.556 0.001 0.000 0.298 53 H C 2.366 177.642 175.328 -0.087 0.000 1.098 53 H CA 1.728 57.744 56.048 -0.053 0.000 1.315 53 H CB -0.001 29.742 29.762 -0.032 0.000 1.382 53 H HN 0.378 nan 8.280 nan 0.000 0.523 54 S N -0.398 115.231 115.700 -0.118 0.000 2.522 54 S HA 0.025 4.496 4.470 0.001 0.000 0.227 54 S C 0.809 175.261 174.600 -0.248 0.000 0.986 54 S CA -0.124 57.960 58.200 -0.193 0.000 0.929 54 S CB -0.319 62.773 63.200 -0.179 0.000 0.769 54 S HN 0.236 nan 8.310 nan 0.000 0.529 55 L N 2.249 123.313 121.223 -0.265 0.000 2.436 55 L HA 0.381 4.722 4.340 0.001 0.000 0.265 55 L C -2.004 174.769 176.870 -0.162 0.000 1.168 55 L CA -2.287 52.419 54.840 -0.224 0.000 0.815 55 L CB -0.113 41.833 42.059 -0.189 0.000 1.109 55 L HN 0.068 nan 8.230 nan 0.000 0.462 56 P HA 0.031 nan 4.420 nan 0.000 0.271 56 P C -0.148 177.106 177.300 -0.078 0.000 1.233 56 P CA -0.323 62.724 63.100 -0.088 0.000 0.789 56 P CB 0.569 32.234 31.700 -0.057 0.000 0.951 57 D N -0.133 120.231 120.400 -0.060 0.000 2.123 57 D HA -0.156 4.485 4.640 0.001 0.000 0.196 57 D C 1.937 178.220 176.300 -0.029 0.000 0.992 57 D CA 2.032 56.006 54.000 -0.045 0.000 0.833 57 D CB -0.655 40.136 40.800 -0.016 0.000 0.954 57 D HN 0.452 nan 8.370 nan 0.000 0.455 58 S N -0.221 115.473 115.700 -0.010 0.000 2.400 58 S HA -0.105 4.366 4.470 0.001 0.000 0.232 58 S C 2.215 176.814 174.600 -0.002 0.000 1.025 58 S CA 1.416 59.622 58.200 0.010 0.000 0.993 58 S CB -0.825 62.385 63.200 0.017 0.000 0.808 58 S HN 0.266 nan 8.310 nan 0.000 0.478 59 G N 1.702 110.489 108.800 -0.022 0.000 2.408 59 G HA2 -0.095 3.866 3.960 0.001 0.000 0.217 59 G HA3 -0.095 3.866 3.960 0.001 0.000 0.217 59 G C 1.547 176.431 174.900 -0.026 0.000 1.150 59 G CA 0.673 45.762 45.100 -0.018 0.000 0.776 59 G HN 0.581 nan 8.290 nan 0.000 0.542 60 K N 0.431 120.794 120.400 -0.062 0.000 2.057 60 K HA -0.035 4.285 4.320 0.001 0.000 0.206 60 K C 2.447 178.949 176.600 -0.163 0.000 1.050 60 K CA 1.326 57.552 56.287 -0.101 0.000 0.935 60 K CB -0.130 32.297 32.500 -0.122 0.000 0.715 60 K HN 0.371 nan 8.250 nan 0.000 0.439 61 E N 0.126 120.236 120.200 -0.150 0.000 2.077 61 E HA -0.148 4.202 4.350 0.001 0.000 0.193 61 E C 2.203 178.779 176.600 -0.040 0.000 0.989 61 E CA 1.061 57.364 56.400 -0.163 0.000 0.800 61 E CB -0.228 29.493 29.700 0.036 0.000 0.746 61 E HN 0.452 nan 8.360 nan 0.000 0.452 62 G N 1.512 110.317 108.800 0.007 0.000 2.440 62 G HA2 -0.267 3.694 3.960 0.001 0.000 0.218 62 G HA3 -0.267 3.694 3.960 0.001 0.000 0.218 62 G C 1.612 176.547 174.900 0.058 0.000 1.154 62 G CA 0.787 45.914 45.100 0.046 0.000 0.767 62 G HN 0.125 nan 8.290 nan 0.000 0.552 63 I N 0.355 120.950 120.570 0.040 0.000 2.163 63 I HA -0.169 4.002 4.170 0.001 0.000 0.243 63 I C 2.773 178.972 176.117 0.137 0.000 1.085 63 I CA 0.772 62.127 61.300 0.092 0.000 1.347 63 I CB -0.260 37.784 38.000 0.074 0.000 1.044 63 I HN 0.144 nan 8.210 nan 0.000 0.408 64 L N 0.153 121.349 121.223 -0.046 0.000 2.012 64 L HA -0.227 4.113 4.340 0.001 0.000 0.210 64 L C 2.658 179.595 176.870 0.111 0.000 1.073 64 L CA 1.524 56.286 54.840 -0.129 0.000 0.748 64 L CB -0.629 41.216 42.059 -0.357 0.000 0.891 64 L HN 0.165 nan 8.230 nan 0.000 0.431 65 R N -1.054 119.528 120.500 0.136 0.000 2.241 65 R HA -0.125 4.216 4.340 0.001 0.000 0.224 65 R C 2.120 178.515 176.300 0.159 0.000 1.101 65 R CA 1.046 57.248 56.100 0.171 0.000 0.995 65 R CB -0.531 29.860 30.300 0.152 0.000 0.870 65 R HN 0.420 nan 8.270 nan 0.000 0.463 66 C N -0.409 118.996 119.300 0.175 0.000 2.522 66 C HA 0.060 4.520 4.460 0.001 0.000 0.271 66 C C 0.548 175.584 174.990 0.076 0.000 1.425 66 C CA -0.222 58.863 59.018 0.112 0.000 1.751 66 C CB -1.261 26.520 27.740 0.068 0.000 1.775 66 C HN 0.351 nan 8.230 nan 0.000 0.557 67 H N 1.152 120.240 119.070 0.031 0.000 2.487 67 H HA 0.343 4.899 4.556 0.001 0.000 0.333 67 H C -2.026 173.325 175.328 0.037 0.000 1.114 67 H CA -1.242 54.819 56.048 0.021 0.000 1.310 67 H CB 0.328 30.090 29.762 0.001 0.000 1.462 67 H HN 0.164 nan 8.280 nan 0.000 0.516 68 P HA 0.073 nan 4.420 nan 0.000 0.281 68 P C -0.531 176.836 177.300 0.112 0.000 1.249 68 P CA -0.585 62.572 63.100 0.096 0.000 0.810 68 P CB 1.121 32.855 31.700 0.057 0.000 1.008 69 D N 0.959 121.422 120.400 0.105 0.000 2.423 69 D HA 0.091 4.732 4.640 0.001 0.000 0.238 69 D C 0.386 176.742 176.300 0.092 0.000 1.142 69 D CA 0.202 54.265 54.000 0.104 0.000 0.884 69 D CB 0.170 41.028 40.800 0.097 0.000 1.199 69 D HN 0.260 nan 8.370 nan 0.000 0.438 70 L N 1.793 123.077 121.223 0.101 0.000 2.534 70 L HA 0.134 4.474 4.340 0.001 0.000 0.271 70 L C 1.233 178.141 176.870 0.062 0.000 1.178 70 L CA 0.077 54.967 54.840 0.084 0.000 0.907 70 L CB 0.055 42.177 42.059 0.104 0.000 1.164 70 L HN 0.662 nan 8.230 nan 0.000 0.482 71 A N 2.504 125.358 122.820 0.056 0.000 2.887 71 A HA -0.157 4.164 4.320 0.001 0.000 0.257 71 A C 0.910 178.535 177.584 0.068 0.000 1.372 71 A CA 0.774 52.843 52.037 0.053 0.000 0.879 71 A CB -2.280 16.747 19.000 0.045 0.000 1.082 71 A HN 0.887 nan 8.150 nan 0.000 0.703 72 G N -1.547 107.299 108.800 0.075 0.000 2.531 72 G HA2 0.423 4.383 3.960 0.001 0.000 0.253 72 G HA3 0.423 4.383 3.960 0.001 0.000 0.253 72 G C 0.791 175.737 174.900 0.078 0.000 1.439 72 G CA 0.303 45.460 45.100 0.094 0.000 1.056 72 G HN 0.520 nan 8.290 nan 0.000 0.555 73 R N -0.690 119.860 120.500 0.083 0.000 2.081 73 R HA -0.101 4.240 4.340 0.001 0.000 0.235 73 R C 1.948 178.276 176.300 0.046 0.000 1.131 73 R CA 1.932 58.070 56.100 0.063 0.000 0.960 73 R CB -0.336 30.004 30.300 0.067 0.000 0.856 73 R HN 0.488 nan 8.270 nan 0.000 0.436 74 D N 0.639 121.067 120.400 0.047 0.000 2.144 74 D HA -0.166 4.474 4.640 0.001 0.000 0.200 74 D C 1.834 178.152 176.300 0.029 0.000 0.978 74 D CA 0.662 54.682 54.000 0.034 0.000 0.833 74 D CB -0.254 40.566 40.800 0.032 0.000 0.961 74 D HN 0.141 nan 8.370 nan 0.000 0.470 75 L N 1.255 122.499 121.223 0.034 0.000 1.989 75 L HA -0.194 4.147 4.340 0.001 0.000 0.211 75 L C 1.982 178.868 176.870 0.026 0.000 1.071 75 L CA 1.784 56.642 54.840 0.029 0.000 0.749 75 L CB -0.764 41.316 42.059 0.035 0.000 0.890 75 L HN -0.071 nan 8.230 nan 0.000 0.431 76 Q N -0.593 119.225 119.800 0.029 0.000 2.170 76 Q HA -0.109 4.232 4.340 0.001 0.000 0.203 76 Q C 2.281 178.291 176.000 0.017 0.000 0.976 76 Q CA 1.566 57.383 55.803 0.023 0.000 0.858 76 Q CB -0.662 28.091 28.738 0.024 0.000 0.907 76 Q HN 0.779 nan 8.270 nan 0.000 0.433 77 S N -0.994 114.717 115.700 0.019 0.000 2.593 77 S HA 0.219 4.689 4.470 0.001 0.000 0.217 77 S C 1.312 175.919 174.600 0.012 0.000 0.966 77 S CA 0.511 58.720 58.200 0.015 0.000 0.914 77 S CB 0.102 63.313 63.200 0.017 0.000 0.776 77 S HN 0.449 nan 8.310 nan 0.000 0.523 78 G N 1.715 110.523 108.800 0.012 0.000 2.221 78 G HA2 -0.266 3.695 3.960 0.001 0.000 0.265 78 G HA3 -0.266 3.695 3.960 0.001 0.000 0.265 78 G C 0.402 175.306 174.900 0.007 0.000 1.041 78 G CA 0.590 45.695 45.100 0.009 0.000 0.807 78 G HN 1.245 nan 8.290 nan 0.000 0.502 79 T N -1.928 112.632 114.554 0.010 0.000 3.266 79 T HA 0.624 4.975 4.350 0.001 0.000 0.278 79 T C 0.892 175.595 174.700 0.005 0.000 1.010 79 T CA -0.445 61.660 62.100 0.007 0.000 0.909 79 T CB 0.421 69.294 68.868 0.010 0.000 1.122 79 T HN 0.409 nan 8.240 nan 0.000 0.536 80 L N 2.794 124.020 121.223 0.005 0.000 2.464 80 L HA 0.384 4.724 4.340 0.001 0.000 0.264 80 L C 1.360 178.224 176.870 -0.009 0.000 1.199 80 L CA -0.793 54.047 54.840 0.000 0.000 0.818 80 L CB 0.508 42.569 42.059 0.004 0.000 1.102 80 L HN 0.368 nan 8.230 nan 0.000 0.473 81 T N -1.592 112.950 114.554 -0.019 0.000 2.856 81 T HA 0.104 4.454 4.350 0.001 0.000 0.306 81 T C -1.876 172.811 174.700 -0.022 0.000 1.062 81 T CA -1.338 60.746 62.100 -0.026 0.000 1.083 81 T CB 0.783 69.626 68.868 -0.040 0.000 0.984 81 T HN 0.380 nan 8.240 nan 0.000 0.542 82 P HA -0.086 nan 4.420 nan 0.000 0.216 82 P C 1.287 178.574 177.300 -0.022 0.000 1.153 82 P CA 1.138 64.224 63.100 -0.022 0.000 0.858 82 P CB 0.053 31.736 31.700 -0.028 0.000 0.789 83 E N -0.695 119.489 120.200 -0.027 0.000 2.031 83 E HA -0.118 4.232 4.350 0.001 0.000 0.193 83 E C 2.205 178.796 176.600 -0.016 0.000 0.994 83 E CA 1.514 57.899 56.400 -0.024 0.000 0.800 83 E CB -1.009 28.673 29.700 -0.030 0.000 0.752 83 E HN 0.108 nan 8.360 nan 0.000 0.447 84 S N 0.512 116.201 115.700 -0.019 0.000 2.370 84 S HA -0.250 4.220 4.470 0.001 0.000 0.226 84 S C 2.011 176.612 174.600 0.002 0.000 1.033 84 S CA 1.475 59.671 58.200 -0.007 0.000 1.011 84 S CB -0.264 62.928 63.200 -0.012 0.000 0.852 84 S HN 0.203 nan 8.310 nan 0.000 0.457 85 Q N 1.542 121.341 119.800 -0.002 0.000 2.061 85 Q HA -0.163 4.177 4.340 0.001 0.000 0.204 85 Q C 1.796 177.798 176.000 0.003 0.000 0.984 85 Q CA 1.907 57.712 55.803 0.002 0.000 0.846 85 Q CB -0.352 28.386 28.738 -0.001 0.000 0.902 85 Q HN 0.620 nan 8.270 nan 0.000 0.421 86 E N -0.027 120.172 120.200 -0.002 0.000 2.085 86 E HA -0.227 4.123 4.350 0.001 0.000 0.194 86 E C 2.059 178.661 176.600 0.003 0.000 0.994 86 E CA 1.468 57.867 56.400 -0.001 0.000 0.801 86 E CB -0.112 29.585 29.700 -0.006 0.000 0.743 86 E HN 0.520 nan 8.360 nan 0.000 0.453 87 E N 0.853 121.056 120.200 0.004 0.000 2.047 87 E HA -0.190 4.160 4.350 0.001 0.000 0.191 87 E C 2.239 178.848 176.600 0.014 0.000 0.987 87 E CA 0.979 57.384 56.400 0.009 0.000 0.799 87 E CB -0.018 29.688 29.700 0.010 0.000 0.752 87 E HN 0.255 nan 8.360 nan 0.000 0.449 88 Q N 0.326 120.136 119.800 0.017 0.000 2.119 88 Q HA -0.137 4.203 4.340 0.001 0.000 0.201 88 Q C 2.480 178.491 176.000 0.019 0.000 0.972 88 Q CA 1.647 57.464 55.803 0.023 0.000 0.847 88 Q CB -0.127 28.628 28.738 0.028 0.000 0.903 88 Q HN 0.279 nan 8.270 nan 0.000 0.433 89 S N 0.448 116.157 115.700 0.014 0.000 2.368 89 S HA -0.247 4.223 4.470 0.001 0.000 0.224 89 S C 1.964 176.571 174.600 0.012 0.000 1.029 89 S CA 1.216 59.424 58.200 0.012 0.000 0.988 89 S CB -0.324 62.882 63.200 0.009 0.000 0.838 89 S HN 0.336 nan 8.310 nan 0.000 0.462 90 Q N 1.260 121.066 119.800 0.010 0.000 2.170 90 Q HA 0.006 4.346 4.340 0.001 0.000 0.203 90 Q C 1.907 177.914 176.000 0.012 0.000 0.976 90 Q CA 1.345 57.153 55.803 0.009 0.000 0.858 90 Q CB -0.439 28.303 28.738 0.006 0.000 0.907 90 Q HN 0.766 nan 8.270 nan 0.000 0.433 91 A N -0.923 121.907 122.820 0.016 0.000 2.278 91 A HA 0.348 4.669 4.320 0.001 0.000 0.212 91 A C 1.302 178.898 177.584 0.021 0.000 1.213 91 A CA 0.698 52.747 52.037 0.020 0.000 0.840 91 A CB -0.159 18.857 19.000 0.027 0.000 0.866 91 A HN 0.582 nan 8.150 nan 0.000 0.489 92 G N -1.576 107.236 108.800 0.019 0.000 2.175 92 G HA2 -0.248 3.712 3.960 0.001 0.000 0.244 92 G HA3 -0.248 3.712 3.960 0.001 0.000 0.244 92 G C 0.793 175.706 174.900 0.021 0.000 0.982 92 G CA 0.434 45.546 45.100 0.019 0.000 0.641 92 G HN 0.231 nan 8.290 nan 0.000 0.527 93 M N 1.442 121.056 119.600 0.023 0.000 2.562 93 M HA 0.058 4.539 4.480 0.001 0.000 0.257 93 M C 2.438 178.753 176.300 0.024 0.000 1.099 93 M CA 1.968 57.283 55.300 0.026 0.000 1.099 93 M CB -1.064 31.555 32.600 0.031 0.000 1.427 93 M HN 0.593 nan 8.290 nan 0.000 0.489 94 T N -3.258 111.308 114.554 0.020 0.000 3.107 94 T HA 0.058 4.408 4.350 0.001 0.000 0.249 94 T C 1.179 175.889 174.700 0.017 0.000 1.096 94 T CA 0.855 62.966 62.100 0.018 0.000 1.012 94 T CB -0.523 68.353 68.868 0.014 0.000 0.977 94 T HN 0.386 nan 8.240 nan 0.000 0.527 95 T N 0.086 114.651 114.554 0.018 0.000 3.339 95 T HA 0.491 4.841 4.350 0.001 0.000 0.292 95 T C 0.209 174.921 174.700 0.019 0.000 1.012 95 T CA -0.687 61.423 62.100 0.016 0.000 0.937 95 T CB -0.520 68.356 68.868 0.014 0.000 1.164 95 T HN 0.302 nan 8.240 nan 0.000 0.509 96 L N 2.901 124.138 121.223 0.024 0.000 2.439 96 L HA 0.443 4.783 4.340 0.001 0.000 0.269 96 L C 0.654 177.539 176.870 0.026 0.000 1.179 96 L CA -0.776 54.081 54.840 0.029 0.000 0.828 96 L CB 0.288 42.368 42.059 0.036 0.000 1.106 96 L HN 0.398 nan 8.230 nan 0.000 0.467 97 D N 0.430 120.847 120.400 0.027 0.000 2.451 97 D HA 0.113 4.753 4.640 0.001 0.000 0.259 97 D C 0.878 177.193 176.300 0.025 0.000 1.201 97 D CA -0.628 53.385 54.000 0.022 0.000 1.028 97 D CB 0.733 41.544 40.800 0.018 0.000 1.095 97 D HN 0.360 nan 8.370 nan 0.000 0.539 98 S N -0.494 115.217 115.700 0.018 0.000 2.365 98 S HA -0.200 4.270 4.470 0.001 0.000 0.225 98 S C 1.972 176.588 174.600 0.027 0.000 1.039 98 S CA 1.596 59.806 58.200 0.017 0.000 1.033 98 S CB -0.754 62.450 63.200 0.007 0.000 0.887 98 S HN 0.664 nan 8.310 nan 0.000 0.447 99 A N 1.263 124.099 122.820 0.026 0.000 1.933 99 A HA -0.145 4.176 4.320 0.001 0.000 0.218 99 A C 2.028 179.655 177.584 0.072 0.000 1.175 99 A CA 1.482 53.538 52.037 0.032 0.000 0.628 99 A CB -0.494 18.512 19.000 0.010 0.000 0.814 99 A HN 0.563 nan 8.150 nan 0.000 0.444 100 E N -0.342 119.903 120.200 0.076 0.000 2.072 100 E HA -0.109 4.241 4.350 0.001 0.000 0.191 100 E C 1.892 178.560 176.600 0.112 0.000 0.985 100 E CA 1.043 57.512 56.400 0.115 0.000 0.801 100 E CB -0.272 29.476 29.700 0.080 0.000 0.750 100 E HN 0.691 nan 8.360 nan 0.000 0.452 101 I N 0.761 121.378 120.570 0.078 0.000 2.163 101 I HA -0.284 3.887 4.170 0.001 0.000 0.243 101 I C 2.363 178.547 176.117 0.112 0.000 1.085 101 I CA 0.954 62.300 61.300 0.076 0.000 1.347 101 I CB -0.277 37.751 38.000 0.047 0.000 1.044 101 I HN 0.004 nan 8.210 nan 0.000 0.408 102 V N 0.179 120.156 119.914 0.106 0.000 2.407 102 V HA -0.326 3.794 4.120 0.001 0.000 0.248 102 V C 2.426 178.657 176.094 0.229 0.000 1.055 102 V CA 2.056 64.440 62.300 0.140 0.000 1.049 102 V CB -0.953 30.919 31.823 0.081 0.000 0.662 102 V HN 0.529 nan 8.190 nan 0.000 0.455 103 H N -0.890 118.223 119.070 0.072 0.000 2.353 103 H HA -0.158 4.398 4.556 0.001 0.000 0.300 103 H C 2.414 177.767 175.328 0.041 0.000 1.090 103 H CA 1.564 57.641 56.048 0.049 0.000 1.327 103 H CB 0.171 29.946 29.762 0.021 0.000 1.383 103 H HN 0.213 nan 8.280 nan 0.000 0.508 104 M N 0.090 119.690 119.600 0.001 0.000 2.117 104 M HA -0.198 4.282 4.480 0.001 0.000 0.262 104 M C 2.290 178.586 176.300 -0.007 0.000 1.065 104 M CA 1.228 56.479 55.300 -0.082 0.000 1.114 104 M CB -1.297 31.290 32.600 -0.022 0.000 1.361 104 M HN 0.403 nan 8.290 nan 0.000 0.408 105 Y N 1.218 121.512 120.300 -0.010 0.000 2.128 105 Y HA -0.226 4.324 4.550 0.001 0.000 0.284 105 Y C 2.497 178.404 175.900 0.012 0.000 1.154 105 Y CA 1.896 60.003 58.100 0.010 0.000 1.149 105 Y CB -0.259 38.216 38.460 0.025 0.000 0.976 105 Y HN 0.117 nan 8.280 nan 0.000 0.505 106 R N -0.069 120.464 120.500 0.056 0.000 2.081 106 R HA -0.150 4.191 4.340 0.001 0.000 0.235 106 R C 2.335 178.576 176.300 -0.100 0.000 1.131 106 R CA 1.843 57.932 56.100 -0.017 0.000 0.960 106 R CB -0.536 29.849 30.300 0.143 0.000 0.856 106 R HN 0.393 nan 8.270 nan 0.000 0.436 107 L N 0.722 121.876 121.223 -0.115 0.000 2.046 107 L HA -0.197 4.143 4.340 0.001 0.000 0.208 107 L C 2.086 178.874 176.870 -0.136 0.000 1.077 107 L CA 1.081 55.825 54.840 -0.160 0.000 0.747 107 L CB -0.461 41.411 42.059 -0.312 0.000 0.896 107 L HN 0.239 nan 8.230 nan 0.000 0.432 108 N N -0.762 117.843 118.700 -0.158 0.000 2.142 108 N HA -0.179 4.561 4.740 0.001 0.000 0.186 108 N C 2.085 177.554 175.510 -0.069 0.000 1.023 108 N CA 1.597 54.596 53.050 -0.086 0.000 0.852 108 N CB -0.141 38.300 38.487 -0.076 0.000 0.998 108 N HN 0.188 nan 8.380 nan 0.000 0.424 109 S N 0.914 116.469 115.700 -0.241 0.000 2.368 109 S HA -0.089 4.381 4.470 0.001 0.000 0.225 109 S C 1.696 176.232 174.600 -0.107 0.000 1.030 109 S CA 1.030 59.083 58.200 -0.246 0.000 0.999 109 S CB -0.022 62.906 63.200 -0.454 0.000 0.844 109 S HN 0.284 nan 8.310 nan 0.000 0.459 110 E N -0.862 119.291 120.200 -0.079 0.000 2.072 110 E HA -0.146 4.205 4.350 0.001 0.000 0.191 110 E C 1.837 178.423 176.600 -0.024 0.000 0.985 110 E CA 1.322 57.690 56.400 -0.053 0.000 0.801 110 E CB -0.300 29.378 29.700 -0.036 0.000 0.750 110 E HN 0.762 nan 8.360 nan 0.000 0.452 111 Y N 2.499 122.771 120.300 -0.047 0.000 2.114 111 Y HA -0.270 4.280 4.550 0.001 0.000 0.284 111 Y C 2.430 178.364 175.900 0.057 0.000 1.143 111 Y CA 2.317 60.464 58.100 0.078 0.000 1.135 111 Y CB -0.005 38.540 38.460 0.141 0.000 0.980 111 Y HN -0.108 nan 8.280 nan 0.000 0.499 112 K N -0.304 120.229 120.400 0.223 0.000 2.148 112 K HA -0.225 4.095 4.320 0.001 0.000 0.204 112 K C 1.854 178.408 176.600 -0.076 0.000 1.050 112 K CA 1.752 58.100 56.287 0.101 0.000 0.942 112 K CB -0.305 32.276 32.500 0.134 0.000 0.724 112 K HN 0.275 nan 8.250 nan 0.000 0.446 113 E N 1.685 121.822 120.200 -0.104 0.000 2.072 113 E HA -0.165 4.185 4.350 0.001 0.000 0.191 113 E C 2.179 178.627 176.600 -0.254 0.000 0.985 113 E CA 1.265 57.578 56.400 -0.144 0.000 0.801 113 E CB -0.022 29.608 29.700 -0.118 0.000 0.750 113 E HN 0.415 nan 8.360 nan 0.000 0.452 114 R N -1.381 118.881 120.500 -0.396 0.000 2.075 114 R HA -0.066 4.274 4.340 0.001 0.000 0.232 114 R C 1.428 177.234 176.300 -0.823 0.000 1.126 114 R CA 1.618 57.315 56.100 -0.672 0.000 0.963 114 R CB -0.217 29.497 30.300 -0.978 0.000 0.858 114 R HN 0.224 nan 8.270 nan 0.000 0.435 115 F N -0.934 118.669 119.950 -0.577 0.000 2.678 115 F HA 0.378 4.905 4.527 0.001 0.000 0.291 115 F C 1.462 176.796 175.800 -0.777 0.000 1.123 115 F CA 0.509 58.013 58.000 -0.826 0.000 1.395 115 F CB 0.600 38.754 39.000 -1.412 0.000 1.121 115 F HN 0.270 nan 8.300 nan 0.000 0.592 116 G N 1.224 109.814 108.800 -0.349 0.000 2.198 116 G HA2 -0.301 3.659 3.960 0.001 0.000 0.260 116 G HA3 -0.301 3.659 3.960 0.001 0.000 0.260 116 G C -0.092 174.830 174.900 0.037 0.000 1.025 116 G CA 0.557 45.584 45.100 -0.121 0.000 0.769 116 G HN 0.477 nan 8.290 nan 0.000 0.507 117 F N -3.385 116.671 119.950 0.176 0.000 2.741 117 F HA 0.794 5.321 4.527 0.001 0.000 0.313 117 F C -2.868 173.102 175.800 0.284 0.000 1.153 117 F CA -3.023 55.084 58.000 0.180 0.000 0.931 117 F CB 0.436 39.515 39.000 0.132 0.000 1.335 117 F HN -0.043 nan 8.300 nan 0.000 0.460 118 P HA 0.126 nan 4.420 nan 0.000 0.272 118 P C -0.822 176.684 177.300 0.343 0.000 1.223 118 P CA -0.005 63.311 63.100 0.360 0.000 0.784 118 P CB 0.430 32.260 31.700 0.216 0.000 0.923 119 F N 3.371 123.220 119.950 -0.168 0.000 2.557 119 F HA 0.184 4.712 4.527 0.001 0.000 0.384 119 F C -0.577 175.053 175.800 -0.284 0.000 1.057 119 F CA 0.431 58.019 58.000 -0.687 0.000 1.169 119 F CB 0.067 38.537 39.000 -0.884 0.000 1.070 119 F HN -0.039 nan 8.300 nan 0.000 0.554 120 V N 8.819 128.174 119.914 -0.932 0.000 2.540 120 V HA 0.516 4.637 4.120 0.001 0.000 0.302 120 V C -0.328 175.236 176.094 -0.883 0.000 1.035 120 V CA -0.912 60.971 62.300 -0.696 0.000 0.873 120 V CB 1.644 33.151 31.823 -0.527 0.000 0.992 120 V HN 0.784 nan 8.190 nan 0.000 0.428 121 I N 3.071 123.295 120.570 -0.576 0.000 2.894 121 I HA 0.450 4.620 4.170 0.001 0.000 0.302 121 I C -0.382 175.640 176.117 -0.158 0.000 1.188 121 I CA -0.602 60.477 61.300 -0.368 0.000 1.014 121 I CB 2.036 39.884 38.000 -0.253 0.000 1.242 121 I HN 0.766 nan 8.210 nan 0.000 0.430 122 C N 6.626 125.864 119.300 -0.103 0.000 2.551 122 C HA 0.398 4.859 4.460 0.001 0.000 0.369 122 C C 1.728 176.705 174.990 -0.021 0.000 1.154 122 C CA 0.145 59.134 59.018 -0.049 0.000 1.456 122 C CB -1.194 26.520 27.740 -0.042 0.000 2.037 122 C HN 0.875 nan 8.230 nan 0.000 0.547 123 A N 5.169 127.985 122.820 -0.006 0.000 1.948 123 A HA -0.206 4.114 4.320 0.001 0.000 0.220 123 A C 2.367 179.955 177.584 0.008 0.000 1.177 123 A CA 1.538 53.582 52.037 0.011 0.000 0.636 123 A CB -0.362 18.650 19.000 0.020 0.000 0.815 123 A HN 0.896 nan 8.150 nan 0.000 0.449 124 R N -0.965 119.536 120.500 0.001 0.000 2.235 124 R HA 0.113 4.454 4.340 0.001 0.000 0.213 124 R C 0.978 177.275 176.300 -0.005 0.000 1.059 124 R CA 0.785 56.885 56.100 -0.001 0.000 0.997 124 R CB -0.200 30.097 30.300 -0.004 0.000 0.884 124 R HN 0.514 nan 8.270 nan 0.000 0.462 125 L N -0.277 120.942 121.223 -0.006 0.000 2.728 125 L HA 0.207 4.548 4.340 0.001 0.000 0.238 125 L C -0.583 176.287 176.870 0.001 0.000 1.143 125 L CA -0.096 54.739 54.840 -0.008 0.000 0.937 125 L CB 0.124 42.174 42.059 -0.015 0.000 1.225 125 L HN 0.071 nan 8.230 nan 0.000 0.507 126 N N -0.234 118.471 118.700 0.008 0.000 2.242 126 N HA 0.283 5.023 4.740 0.001 0.000 0.292 126 N C -0.902 174.620 175.510 0.020 0.000 1.125 126 N CA -0.754 52.307 53.050 0.018 0.000 0.783 126 N CB 1.344 39.849 38.487 0.031 0.000 1.558 126 N HN -0.002 nan 8.380 nan 0.000 0.472 127 N N -0.464 118.249 118.700 0.021 0.000 2.604 127 N HA 0.284 5.025 4.740 0.001 0.000 0.297 127 N C 0.623 176.147 175.510 0.024 0.000 1.266 127 N CA -0.718 52.344 53.050 0.020 0.000 0.961 127 N CB 0.796 39.293 38.487 0.016 0.000 1.166 127 N HN 0.465 nan 8.380 nan 0.000 0.601 128 K N -0.843 119.570 120.400 0.022 0.000 2.032 128 K HA -0.149 4.171 4.320 0.001 0.000 0.209 128 K C 1.735 178.345 176.600 0.017 0.000 1.048 128 K CA 1.700 57.999 56.287 0.020 0.000 0.927 128 K CB -0.653 31.859 32.500 0.021 0.000 0.712 128 K HN 0.605 nan 8.250 nan 0.000 0.441 129 A N 1.485 124.317 122.820 0.020 0.000 1.902 129 A HA -0.208 4.113 4.320 0.001 0.000 0.217 129 A C 1.732 179.328 177.584 0.019 0.000 1.181 129 A CA 2.024 54.073 52.037 0.021 0.000 0.623 129 A CB -0.641 18.372 19.000 0.021 0.000 0.818 129 A HN 0.415 nan 8.150 nan 0.000 0.443 130 D N 0.038 120.452 120.400 0.023 0.000 2.104 130 D HA -0.152 4.489 4.640 0.001 0.000 0.194 130 D C 1.876 178.201 176.300 0.041 0.000 0.994 130 D CA 1.362 55.381 54.000 0.032 0.000 0.830 130 D CB -0.347 40.473 40.800 0.034 0.000 0.959 130 D HN 0.528 nan 8.370 nan 0.000 0.452 131 I N 0.535 121.129 120.570 0.039 0.000 2.142 131 I HA -0.247 3.923 4.170 0.001 0.000 0.240 131 I C 2.506 178.583 176.117 -0.068 0.000 1.078 131 I CA 0.680 62.007 61.300 0.045 0.000 1.343 131 I CB -0.164 37.864 38.000 0.047 0.000 1.046 131 I HN -0.118 nan 8.210 nan 0.000 0.405 132 V N 0.770 120.639 119.914 -0.076 0.000 2.332 132 V HA -0.315 3.806 4.120 0.001 0.000 0.248 132 V C 2.597 178.637 176.094 -0.089 0.000 1.055 132 V CA 2.105 64.332 62.300 -0.122 0.000 1.038 132 V CB -0.846 30.948 31.823 -0.048 0.000 0.651 132 V HN 0.427 nan 8.190 nan 0.000 0.450 133 R N -0.495 119.988 120.500 -0.028 0.000 2.066 133 R HA -0.163 4.177 4.340 0.001 0.000 0.232 133 R C 2.439 178.740 176.300 0.002 0.000 1.131 133 R CA 1.396 57.495 56.100 -0.002 0.000 0.955 133 R CB -0.176 30.136 30.300 0.020 0.000 0.851 133 R HN 0.429 nan 8.270 nan 0.000 0.432 134 Q N 0.663 120.477 119.800 0.023 0.000 2.124 134 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 134 Q C 2.254 178.271 176.000 0.028 0.000 0.977 134 Q CA 1.144 57.009 55.803 0.103 0.000 0.850 134 Q CB -0.234 28.645 28.738 0.235 0.000 0.901 134 Q HN 0.413 nan 8.270 nan 0.000 0.429 135 L N 0.860 121.884 121.223 -0.330 0.000 2.042 135 L HA -0.242 4.098 4.340 0.001 0.000 0.210 135 L C 2.484 179.256 176.870 -0.163 0.000 1.076 135 L CA 1.701 56.161 54.840 -0.632 0.000 0.749 135 L CB -0.383 41.194 42.059 -0.803 0.000 0.893 135 L HN 0.270 nan 8.230 nan 0.000 0.432 136 S N -1.541 114.110 115.700 -0.081 0.000 2.377 136 S HA -0.088 4.382 4.470 0.001 0.000 0.223 136 S C 1.771 176.409 174.600 0.063 0.000 1.030 136 S CA 0.417 58.620 58.200 0.006 0.000 0.970 136 S CB -0.249 62.954 63.200 0.006 0.000 0.830 136 S HN 0.335 nan 8.310 nan 0.000 0.473 137 E N 1.906 122.148 120.200 0.069 0.000 2.072 137 E HA -0.009 4.341 4.350 0.001 0.000 0.191 137 E C 2.236 178.923 176.600 0.144 0.000 0.985 137 E CA 0.864 57.320 56.400 0.092 0.000 0.801 137 E CB -0.325 29.422 29.700 0.079 0.000 0.750 137 E HN 0.566 nan 8.360 nan 0.000 0.452 138 R N 0.363 120.985 120.500 0.204 0.000 2.189 138 R HA -0.024 4.317 4.340 0.001 0.000 0.218 138 R C 2.341 178.871 176.300 0.384 0.000 1.074 138 R CA 0.195 56.464 56.100 0.281 0.000 0.991 138 R CB -0.282 30.240 30.300 0.371 0.000 0.883 138 R HN 0.041 nan 8.270 nan 0.000 0.457 139 L N 1.638 123.090 121.223 0.380 0.000 2.187 139 L HA -0.203 4.138 4.340 0.001 0.000 0.213 139 L C 1.268 178.278 176.870 0.233 0.000 1.100 139 L CA 1.817 56.869 54.840 0.354 0.000 0.765 139 L CB -0.041 42.131 42.059 0.189 0.000 0.904 139 L HN 0.012 nan 8.230 nan 0.000 0.437 140 K N -0.842 119.672 120.400 0.189 0.000 2.418 140 K HA 0.052 4.373 4.320 0.001 0.000 0.195 140 K C 0.375 177.066 176.600 0.151 0.000 1.035 140 K CA -0.213 56.148 56.287 0.123 0.000 1.003 140 K CB -0.226 32.326 32.500 0.087 0.000 0.793 140 K HN 0.297 nan 8.250 nan 0.000 0.494 141 N N 1.954 120.795 118.700 0.235 0.000 2.453 141 N HA 0.041 4.781 4.740 0.001 0.000 0.253 141 N C 0.172 175.841 175.510 0.265 0.000 1.252 141 N CA 0.134 53.310 53.050 0.210 0.000 0.917 141 N CB 0.535 39.118 38.487 0.159 0.000 1.117 141 N HN -0.078 nan 8.380 nan 0.000 0.442 142 R N 1.463 122.068 120.500 0.176 0.000 2.615 142 R HA 0.164 4.504 4.340 0.001 0.000 0.270 142 R C 1.501 177.950 176.300 0.248 0.000 1.081 142 R CA -0.183 56.015 56.100 0.162 0.000 1.154 142 R CB 0.263 30.618 30.300 0.091 0.000 1.063 142 R HN 0.601 nan 8.270 nan 0.000 0.519 143 R N -0.013 120.627 120.500 0.234 0.000 2.080 143 R HA -0.175 4.165 4.340 0.001 0.000 0.236 143 R C 2.073 178.497 176.300 0.205 0.000 1.137 143 R CA 2.387 58.664 56.100 0.295 0.000 0.943 143 R CB -0.559 29.855 30.300 0.189 0.000 0.846 143 R HN 0.830 nan 8.270 nan 0.000 0.431 144 T N -0.561 114.070 114.554 0.129 0.000 2.746 144 T HA -0.092 4.259 4.350 0.001 0.000 0.267 144 T C 2.074 176.818 174.700 0.073 0.000 1.039 144 T CA 1.314 63.468 62.100 0.090 0.000 1.142 144 T CB -0.190 68.713 68.868 0.058 0.000 0.866 144 T HN 0.287 nan 8.240 nan 0.000 0.444 145 A N 1.314 124.178 122.820 0.073 0.000 1.902 145 A HA -0.038 4.283 4.320 0.001 0.000 0.217 145 A C 2.284 179.887 177.584 0.032 0.000 1.181 145 A CA 2.090 54.158 52.037 0.052 0.000 0.623 145 A CB -0.924 18.111 19.000 0.058 0.000 0.818 145 A HN 0.631 nan 8.150 nan 0.000 0.443 146 E N -0.317 119.901 120.200 0.031 0.000 2.106 146 E HA -0.134 4.216 4.350 0.001 0.000 0.192 146 E C 1.761 178.348 176.600 -0.022 0.000 0.984 146 E CA 1.041 57.392 56.400 -0.081 0.000 0.806 146 E CB -0.406 29.012 29.700 -0.468 0.000 0.750 146 E HN 0.385 nan 8.360 nan 0.000 0.458 147 L N 1.059 122.320 121.223 0.063 0.000 2.012 147 L HA -0.174 4.167 4.340 0.001 0.000 0.210 147 L C 2.211 179.023 176.870 -0.095 0.000 1.073 147 L CA 2.310 57.125 54.840 -0.042 0.000 0.748 147 L CB -0.830 41.229 42.059 0.001 0.000 0.891 147 L HN 0.175 nan 8.230 nan 0.000 0.431 148 E N -1.054 119.124 120.200 -0.037 0.000 2.058 148 E HA -0.264 4.087 4.350 0.001 0.000 0.194 148 E C 2.403 178.973 176.600 -0.049 0.000 0.997 148 E CA 1.725 58.107 56.400 -0.030 0.000 0.801 148 E CB -0.857 28.844 29.700 0.002 0.000 0.746 148 E HN 0.647 nan 8.360 nan 0.000 0.450 149 C N 0.020 119.293 119.300 -0.046 0.000 2.413 149 C HA -0.071 4.389 4.460 0.001 0.000 0.276 149 C C 2.791 177.719 174.990 -0.104 0.000 1.236 149 C CA 1.653 60.638 59.018 -0.056 0.000 1.735 149 C CB -1.391 26.328 27.740 -0.034 0.000 2.031 149 C HN 0.571 nan 8.230 nan 0.000 0.474 150 A N 0.456 123.195 122.820 -0.134 0.000 1.877 150 A HA -0.043 4.277 4.320 0.001 0.000 0.216 150 A C 2.134 179.579 177.584 -0.231 0.000 1.186 150 A CA 1.834 53.742 52.037 -0.214 0.000 0.620 150 A CB -0.645 18.215 19.000 -0.233 0.000 0.822 150 A HN 0.588 nan 8.150 nan 0.000 0.443 151 I N 0.172 120.624 120.570 -0.196 0.000 2.361 151 I HA -0.167 4.004 4.170 0.001 0.000 0.251 151 I C 2.273 178.331 176.117 -0.098 0.000 1.133 151 I CA 1.283 62.494 61.300 -0.149 0.000 1.413 151 I CB -1.160 36.776 38.000 -0.106 0.000 1.073 151 I HN 0.351 nan 8.210 nan 0.000 0.424 152 E N 0.677 120.825 120.200 -0.086 0.000 2.110 152 E HA -0.198 4.153 4.350 0.001 0.000 0.193 152 E C 2.019 178.573 176.600 -0.077 0.000 0.988 152 E CA 0.892 57.253 56.400 -0.065 0.000 0.804 152 E CB -0.103 29.565 29.700 -0.053 0.000 0.745 152 E HN 0.453 nan 8.360 nan 0.000 0.458 153 E N 0.462 120.591 120.200 -0.117 0.000 2.077 153 E HA -0.103 4.247 4.350 0.001 0.000 0.193 153 E C 2.379 178.914 176.600 -0.107 0.000 0.989 153 E CA 0.506 56.827 56.400 -0.131 0.000 0.800 153 E CB -0.427 29.144 29.700 -0.214 0.000 0.746 153 E HN 0.091 nan 8.360 nan 0.000 0.452 154 V N 1.926 121.763 119.914 -0.129 0.000 2.282 154 V HA -0.275 3.845 4.120 0.001 0.000 0.249 154 V C 2.276 178.372 176.094 0.003 0.000 1.057 154 V CA 1.923 64.189 62.300 -0.056 0.000 1.032 154 V CB -0.419 31.359 31.823 -0.076 0.000 0.645 154 V HN 0.247 nan 8.190 nan 0.000 0.447 155 K N -0.238 120.154 120.400 -0.013 0.000 2.211 155 K HA -0.147 4.173 4.320 0.001 0.000 0.203 155 K C 2.196 178.799 176.600 0.005 0.000 1.050 155 K CA 1.074 57.365 56.287 0.007 0.000 0.945 155 K CB -0.165 32.335 32.500 0.000 0.000 0.732 155 K HN 0.474 nan 8.250 nan 0.000 0.451 156 K N 0.811 121.202 120.400 -0.014 0.000 2.057 156 K HA -0.047 4.274 4.320 0.001 0.000 0.206 156 K C 2.100 178.699 176.600 -0.001 0.000 1.050 156 K CA 1.040 57.317 56.287 -0.015 0.000 0.935 156 K CB -0.125 32.356 32.500 -0.032 0.000 0.715 156 K HN 0.050 nan 8.250 nan 0.000 0.439 157 I N 0.975 121.548 120.570 0.005 0.000 2.208 157 I HA -0.398 3.772 4.170 0.001 0.000 0.245 157 I C 2.786 178.926 176.117 0.039 0.000 1.097 157 I CA 0.965 62.280 61.300 0.024 0.000 1.363 157 I CB -0.393 37.637 38.000 0.050 0.000 1.051 157 I HN 0.352 nan 8.210 nan 0.000 0.413 158 C N -0.195 119.134 119.300 0.047 0.000 2.432 158 C HA -0.188 4.272 4.460 0.001 0.000 0.277 158 C C 3.335 178.370 174.990 0.074 0.000 1.249 158 C CA 1.716 60.768 59.018 0.057 0.000 1.725 158 C CB -0.813 26.961 27.740 0.057 0.000 2.028 158 C HN 0.566 nan 8.230 nan 0.000 0.477 159 S N -0.234 115.510 115.700 0.074 0.000 2.370 159 S HA -0.129 4.341 4.470 0.001 0.000 0.226 159 S C 1.776 176.483 174.600 0.177 0.000 1.033 159 S CA 1.918 60.196 58.200 0.130 0.000 1.011 159 S CB -0.381 62.857 63.200 0.064 0.000 0.852 159 S HN 0.689 nan 8.310 nan 0.000 0.457 160 L N 0.599 121.865 121.223 0.070 0.000 2.027 160 L HA -0.060 4.280 4.340 0.001 0.000 0.206 160 L C 2.883 179.804 176.870 0.084 0.000 1.074 160 L CA 1.365 56.238 54.840 0.054 0.000 0.745 160 L CB -0.451 41.614 42.059 0.009 0.000 0.898 160 L HN 0.252 nan 8.230 nan 0.000 0.433 161 R N -0.099 120.438 120.500 0.062 0.000 2.091 161 R HA -0.163 4.178 4.340 0.001 0.000 0.238 161 R C 2.301 178.629 176.300 0.048 0.000 1.136 161 R CA 1.247 57.371 56.100 0.039 0.000 0.959 161 R CB -0.460 29.853 30.300 0.022 0.000 0.856 161 R HN 0.308 nan 8.270 nan 0.000 0.437 162 L N -0.422 120.855 121.223 0.090 0.000 2.046 162 L HA -0.213 4.128 4.340 0.001 0.000 0.208 162 L C 2.420 179.300 176.870 0.016 0.000 1.077 162 L CA 1.305 56.192 54.840 0.078 0.000 0.747 162 L CB -0.487 41.618 42.059 0.076 0.000 0.896 162 L HN 0.352 nan 8.230 nan 0.000 0.432 163 H N -1.436 117.643 119.070 0.015 0.000 2.428 163 H HA -0.044 4.512 4.556 0.001 0.000 0.296 163 H C 2.490 177.814 175.328 -0.008 0.000 1.062 163 H CA 1.240 57.292 56.048 0.007 0.000 1.350 163 H CB 0.290 30.054 29.762 0.004 0.000 1.403 163 H HN 0.298 nan 8.280 nan 0.000 0.533 164 S N 0.160 115.913 115.700 0.089 0.000 2.402 164 S HA -0.001 4.469 4.470 0.001 0.000 0.229 164 S C 0.512 175.097 174.600 -0.025 0.000 1.021 164 S CA 0.715 58.929 58.200 0.024 0.000 0.974 164 S CB 0.193 63.398 63.200 0.008 0.000 0.800 164 S HN 0.251 nan 8.310 nan 0.000 0.484 165 I N 0.000 120.537 120.570 -0.056 0.000 2.984 165 I HA 0.000 4.170 4.170 0.001 0.000 0.288 165 I CA 0.000 61.228 61.300 -0.120 0.000 1.566 165 I CB 0.000 37.940 38.000 -0.100 0.000 1.214 165 I HN 0.000 nan 8.210 nan 0.000 0.494