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 1u1z_1_C DATA FIRST_RESID 3 DATA SEQUENCE DINEIREYLP HRYPFLLVDR VVELDIEGKR IRAYKNVSIN EPFFNGHFPE DATA SEQUENCE HPIXPGVLII EAXAQAAGIL GFKXLDVKXX DGTLYYFVGS DKLRFRQPVL DATA SEQUENCE PGDQLQLHAK FISVKRSIWK FDCHATVDDK PVCSAEIICA ERKLGS 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.285 176.300 -0.025 0.000 2.045 3 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 3 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 4 I N 0.693 121.247 120.570 -0.027 0.000 2.264 4 I HA -0.133 4.037 4.170 0.000 0.000 0.248 4 I C 1.471 177.589 176.117 0.001 0.000 1.111 4 I CA 1.748 63.037 61.300 -0.017 0.000 1.382 4 I CB -0.905 37.088 38.000 -0.011 0.000 1.060 4 I HN 0.493 nan 8.210 nan 0.000 0.418 5 N N -0.196 118.506 118.700 0.004 0.000 2.142 5 N HA -0.182 4.558 4.740 0.000 0.000 0.186 5 N C 1.725 177.244 175.510 0.016 0.000 1.023 5 N CA 1.371 54.424 53.050 0.005 0.000 0.852 5 N CB -0.090 38.398 38.487 0.001 0.000 0.998 5 N HN 0.447 nan 8.380 nan 0.000 0.424 6 E N 0.619 120.842 120.200 0.038 0.000 2.072 6 E HA -0.095 4.255 4.350 0.000 0.000 0.191 6 E C 1.908 178.602 176.600 0.157 0.000 0.985 6 E CA 0.664 57.121 56.400 0.096 0.000 0.801 6 E CB 0.010 29.774 29.700 0.106 0.000 0.750 6 E HN 0.349 nan 8.360 nan 0.000 0.452 7 I N 1.038 121.665 120.570 0.094 0.000 2.151 7 I HA -0.313 3.857 4.170 0.000 0.000 0.243 7 I C 2.161 178.329 176.117 0.085 0.000 1.080 7 I CA 1.283 62.637 61.300 0.091 0.000 1.339 7 I CB -0.269 37.735 38.000 0.008 0.000 1.039 7 I HN 0.027 nan 8.210 nan 0.000 0.409 8 R N 0.597 121.117 120.500 0.034 0.000 2.339 8 R HA -0.086 4.254 4.340 0.000 0.000 0.199 8 R C 1.450 177.714 176.300 -0.059 0.000 1.018 8 R CA 0.520 56.621 56.100 0.002 0.000 1.036 8 R CB -0.171 30.132 30.300 0.004 0.000 0.899 8 R HN 0.527 nan 8.270 nan 0.000 0.473 9 E N -1.040 119.102 120.200 -0.096 0.000 2.400 9 E HA -0.040 4.310 4.350 0.000 0.000 0.195 9 E C 0.478 176.750 176.600 -0.546 0.000 1.012 9 E CA 0.567 56.784 56.400 -0.305 0.000 0.875 9 E CB 0.392 29.864 29.700 -0.381 0.000 0.859 9 E HN 0.369 nan 8.360 nan 0.000 0.498 10 Y N -0.447 119.750 120.300 -0.171 0.000 2.483 10 Y HA 0.261 4.811 4.550 -0.000 0.000 0.258 10 Y C 0.617 176.187 175.900 -0.551 0.000 1.083 10 Y CA -0.051 57.854 58.100 -0.326 0.000 1.283 10 Y CB 0.939 39.338 38.460 -0.102 0.000 1.178 10 Y HN -0.162 nan 8.280 nan 0.000 0.515 11 L N 2.934 124.094 121.223 -0.105 0.000 2.307 11 L HA 0.322 4.662 4.340 0.000 0.000 0.284 11 L C -1.610 175.295 176.870 0.058 0.000 1.023 11 L CA -1.706 53.137 54.840 0.006 0.000 0.810 11 L CB 2.005 44.098 42.059 0.055 0.000 1.231 11 L HN -0.159 nan 8.230 nan 0.000 0.423 12 P HA -0.027 nan 4.420 nan 0.000 0.235 12 P C 0.083 177.449 177.300 0.109 0.000 1.177 12 P CA 0.257 63.391 63.100 0.056 0.000 0.785 12 P CB 0.127 31.825 31.700 -0.003 0.000 0.885 13 H N 0.906 120.007 119.070 0.051 0.000 3.038 13 H HA 0.202 4.758 4.556 0.000 0.000 0.338 13 H C 1.132 176.508 175.328 0.080 0.000 1.041 13 H CA 0.855 56.955 56.048 0.087 0.000 1.394 13 H CB 0.172 30.007 29.762 0.122 0.000 1.357 13 H HN -0.027 nan 8.280 nan 0.000 0.600 14 R N 0.797 121.420 120.500 0.205 0.000 2.846 14 R HA 0.196 4.536 4.340 0.000 0.000 0.263 14 R C -0.947 175.480 176.300 0.212 0.000 1.080 14 R CA -1.270 54.937 56.100 0.178 0.000 0.961 14 R CB 0.732 31.107 30.300 0.126 0.000 1.231 14 R HN 0.668 nan 8.270 nan 0.000 0.465 15 Y N 3.880 124.237 120.300 0.096 0.000 2.712 15 Y HA 0.063 4.613 4.550 0.000 0.000 0.333 15 Y C -1.079 174.891 175.900 0.117 0.000 1.225 15 Y CA -0.339 57.819 58.100 0.097 0.000 1.499 15 Y CB 0.611 39.108 38.460 0.061 0.000 1.288 15 Y HN 0.275 nan 8.280 nan 0.000 0.575 16 P HA 0.171 nan 4.420 nan 0.000 0.221 16 P C -0.854 176.384 177.300 -0.103 0.000 1.854 16 P CA 0.245 62.896 63.100 -0.748 0.000 0.985 16 P CB -0.409 30.730 31.700 -0.936 0.000 1.711 17 F N 0.471 120.357 119.950 -0.107 0.000 2.815 17 F HA 0.257 4.784 4.527 0.000 0.000 0.335 17 F C -0.037 175.801 175.800 0.064 0.000 1.179 17 F CA -0.529 57.460 58.000 -0.019 0.000 1.204 17 F CB 0.825 39.824 39.000 -0.001 0.000 1.050 17 F HN -0.099 nan 8.300 nan 0.000 0.510 18 L N 2.160 123.446 121.223 0.105 0.000 2.264 18 L HA 0.444 4.784 4.340 0.000 0.000 0.287 18 L C -0.504 176.348 176.870 -0.029 0.000 1.039 18 L CA 0.124 55.009 54.840 0.074 0.000 0.829 18 L CB 0.541 42.664 42.059 0.106 0.000 1.211 18 L HN 0.162 nan 8.230 nan 0.000 0.427 19 L N 6.223 127.385 121.223 -0.101 0.000 3.094 19 L HA 0.404 4.745 4.340 0.000 0.000 0.254 19 L C -0.756 176.053 176.870 -0.102 0.000 1.298 19 L CA -0.245 54.521 54.840 -0.124 0.000 1.050 19 L CB 0.363 42.291 42.059 -0.218 0.000 1.420 19 L HN 0.323 nan 8.230 nan 0.000 0.548 20 V N -1.091 118.770 119.914 -0.088 0.000 2.509 20 V HA 0.207 4.327 4.120 0.000 0.000 0.289 20 V C -0.074 175.958 176.094 -0.103 0.000 1.026 20 V CA -0.475 61.764 62.300 -0.101 0.000 0.872 20 V CB 1.883 33.633 31.823 -0.122 0.000 1.017 20 V HN 0.162 nan 8.190 nan 0.000 0.436 21 D N 2.950 123.273 120.400 -0.129 0.000 2.333 21 D HA 0.121 4.761 4.640 0.000 0.000 0.208 21 D C 0.848 176.983 176.300 -0.275 0.000 0.984 21 D CA 0.596 54.511 54.000 -0.142 0.000 0.873 21 D CB 0.954 41.721 40.800 -0.056 0.000 0.935 21 D HN 0.502 nan 8.370 nan 0.000 0.521 22 R N -0.144 120.082 120.500 -0.456 0.000 2.644 22 R HA 0.260 4.600 4.340 0.000 0.000 0.257 22 R C -2.188 173.869 176.300 -0.404 0.000 1.082 22 R CA -0.396 55.419 56.100 -0.475 0.000 0.927 22 R CB 1.371 31.263 30.300 -0.679 0.000 1.258 22 R HN -0.270 nan 8.270 nan 0.000 0.459 23 V N 5.316 125.102 119.914 -0.213 0.000 2.328 23 V HA 0.152 4.272 4.120 0.000 0.000 0.278 23 V C 1.331 177.383 176.094 -0.069 0.000 1.021 23 V CA -0.327 61.898 62.300 -0.124 0.000 0.838 23 V CB 1.200 32.964 31.823 -0.097 0.000 0.999 23 V HN 0.726 nan 8.190 nan 0.000 0.447 24 V N 1.376 121.284 119.914 -0.011 0.000 2.591 24 V HA 0.227 4.347 4.120 0.000 0.000 0.249 24 V C 0.652 176.756 176.094 0.017 0.000 1.053 24 V CA 1.132 63.458 62.300 0.043 0.000 1.068 24 V CB -0.064 31.836 31.823 0.128 0.000 0.689 24 V HN 0.856 nan 8.190 nan 0.000 0.462 25 E N -0.048 120.152 120.200 -0.001 0.000 2.311 25 E HA 0.447 4.797 4.350 0.000 0.000 0.281 25 E C -2.068 174.512 176.600 -0.032 0.000 0.905 25 E CA -0.771 55.620 56.400 -0.016 0.000 0.778 25 E CB 2.195 31.885 29.700 -0.017 0.000 1.240 25 E HN 0.281 nan 8.360 nan 0.000 0.410 26 L N 4.890 126.091 121.223 -0.036 0.000 2.384 26 L HA 0.403 4.743 4.340 0.000 0.000 0.261 26 L C -1.108 175.744 176.870 -0.030 0.000 1.024 26 L CA -0.359 54.454 54.840 -0.044 0.000 0.899 26 L CB 1.154 43.171 42.059 -0.071 0.000 1.243 26 L HN 0.499 nan 8.230 nan 0.000 0.449 27 D N 3.673 124.062 120.400 -0.019 0.000 2.522 27 D HA 0.059 4.699 4.640 0.000 0.000 0.218 27 D C 1.375 177.675 176.300 0.000 0.000 1.149 27 D CA 0.097 54.092 54.000 -0.009 0.000 0.981 27 D CB 0.182 40.978 40.800 -0.007 0.000 1.041 27 D HN 0.653 nan 8.370 nan 0.000 0.518 28 I N 2.133 122.699 120.570 -0.007 0.000 2.454 28 I HA -0.228 3.942 4.170 0.000 0.000 0.254 28 I C 1.395 177.512 176.117 -0.001 0.000 1.156 28 I CA 1.220 62.516 61.300 -0.007 0.000 1.433 28 I CB 0.305 38.297 38.000 -0.013 0.000 1.082 28 I HN 0.390 nan 8.210 nan 0.000 0.432 29 E N 0.188 120.391 120.200 0.003 0.000 2.072 29 E HA -0.110 4.240 4.350 0.000 0.000 0.190 29 E C 2.064 178.675 176.600 0.019 0.000 0.982 29 E CA 1.068 57.472 56.400 0.007 0.000 0.803 29 E CB -0.333 29.371 29.700 0.006 0.000 0.755 29 E HN 0.610 nan 8.360 nan 0.000 0.453 30 G N 0.656 109.470 108.800 0.025 0.000 2.712 30 G HA2 -0.151 3.809 3.960 0.000 0.000 0.212 30 G HA3 -0.151 3.809 3.960 0.000 0.000 0.212 30 G C 0.067 175.013 174.900 0.077 0.000 1.142 30 G CA -0.090 45.035 45.100 0.041 0.000 0.789 30 G HN 0.079 nan 8.290 nan 0.000 0.535 31 K N -0.453 119.990 120.400 0.072 0.000 3.239 31 K HA -0.188 4.132 4.320 0.000 0.000 0.270 31 K C 0.141 176.853 176.600 0.187 0.000 1.049 31 K CA 0.880 57.239 56.287 0.120 0.000 0.769 31 K CB -1.291 31.312 32.500 0.172 0.000 1.305 31 K HN 0.791 nan 8.250 nan 0.000 0.469 32 R N -0.118 120.450 120.500 0.114 0.000 2.764 32 R HA 0.751 5.091 4.340 0.000 0.000 0.270 32 R C -1.352 174.971 176.300 0.039 0.000 1.014 32 R CA -1.143 55.019 56.100 0.104 0.000 0.904 32 R CB 1.693 32.033 30.300 0.067 0.000 1.236 32 R HN 0.148 nan 8.270 nan 0.000 0.466 33 I N 0.438 121.020 120.570 0.021 0.000 2.894 33 I HA 0.532 4.702 4.170 0.000 0.000 0.302 33 I C -1.283 174.818 176.117 -0.027 0.000 1.188 33 I CA -1.203 60.086 61.300 -0.019 0.000 1.014 33 I CB 2.434 40.411 38.000 -0.039 0.000 1.242 33 I HN 0.668 nan 8.210 nan 0.000 0.430 34 R N 5.341 125.824 120.500 -0.027 0.000 2.502 34 R HA 0.823 5.163 4.340 0.000 0.000 0.300 34 R C -1.313 175.023 176.300 0.061 0.000 0.984 34 R CA -0.636 55.477 56.100 0.021 0.000 0.882 34 R CB 2.042 32.310 30.300 -0.054 0.000 1.180 34 R HN 0.726 nan 8.270 nan 0.000 0.444 35 A N 2.458 125.345 122.820 0.111 0.000 2.533 35 A HA 0.800 5.120 4.320 0.000 0.000 0.293 35 A C -1.893 175.785 177.584 0.157 0.000 1.228 35 A CA -0.758 51.306 52.037 0.046 0.000 0.689 35 A CB 1.475 20.440 19.000 -0.059 0.000 1.303 35 A HN 0.721 nan 8.150 nan 0.000 0.444 36 Y N -1.496 118.814 120.300 0.017 0.000 2.670 36 Y HA 0.842 5.392 4.550 -0.000 0.000 0.334 36 Y C -0.925 174.976 175.900 0.003 0.000 1.185 36 Y CA -1.162 56.945 58.100 0.012 0.000 1.053 36 Y CB 1.489 39.962 38.460 0.022 0.000 1.298 36 Y HN 0.602 nan 8.280 nan 0.000 0.459 37 K N 2.497 123.074 120.400 0.295 0.000 2.471 37 K HA 0.366 4.686 4.320 0.000 0.000 0.252 37 K C -1.793 174.959 176.600 0.252 0.000 0.938 37 K CA -0.587 55.809 56.287 0.183 0.000 0.796 37 K CB 1.497 34.038 32.500 0.068 0.000 1.161 37 K HN 0.934 nan 8.250 nan 0.000 0.425 38 N N 2.289 121.140 118.700 0.252 0.000 2.430 38 N HA 0.142 4.882 4.740 0.000 0.000 0.265 38 N C -0.783 174.824 175.510 0.161 0.000 1.100 38 N CA -0.218 52.950 53.050 0.197 0.000 0.961 38 N CB 1.144 39.745 38.487 0.190 0.000 1.075 38 N HN 0.230 nan 8.380 nan 0.000 0.478 39 V N 1.685 121.694 119.914 0.158 0.000 2.368 39 V HA 0.287 4.407 4.120 0.000 0.000 0.266 39 V C 0.537 176.747 176.094 0.193 0.000 1.045 39 V CA -0.368 62.066 62.300 0.224 0.000 0.899 39 V CB 0.796 32.770 31.823 0.252 0.000 1.006 39 V HN 0.567 nan 8.190 nan 0.000 0.470 40 S N 3.311 119.140 115.700 0.214 0.000 2.568 40 S HA 0.525 4.995 4.470 0.000 0.000 0.302 40 S C 0.667 175.330 174.600 0.104 0.000 1.082 40 S CA -0.636 57.631 58.200 0.112 0.000 1.009 40 S CB 1.629 64.874 63.200 0.075 0.000 1.069 40 S HN 0.609 nan 8.310 nan 0.000 0.500 41 I N 3.697 124.211 120.570 -0.093 0.000 2.676 41 I HA 0.112 4.282 4.170 0.000 0.000 0.259 41 I C 1.214 177.311 176.117 -0.033 0.000 1.194 41 I CA 1.089 62.235 61.300 -0.257 0.000 1.473 41 I CB -0.440 37.401 38.000 -0.266 0.000 1.096 41 I HN 0.693 nan 8.210 nan 0.000 0.443 42 N N 1.464 120.166 118.700 0.003 0.000 2.509 42 N HA 0.030 4.770 4.740 0.000 0.000 0.239 42 N C -0.441 175.079 175.510 0.017 0.000 1.215 42 N CA 0.143 53.200 53.050 0.011 0.000 0.882 42 N CB -0.182 38.309 38.487 0.007 0.000 1.189 42 N HN 0.402 nan 8.380 nan 0.000 0.490 43 E N -0.289 119.903 120.200 -0.013 0.000 2.202 43 E HA 0.201 4.551 4.350 0.000 0.000 0.272 43 E C -1.601 174.834 176.600 -0.276 0.000 0.951 43 E CA -2.069 54.216 56.400 -0.191 0.000 0.813 43 E CB 1.484 30.884 29.700 -0.501 0.000 1.151 43 E HN 0.192 nan 8.360 nan 0.000 0.398 44 P HA -0.153 nan 4.420 nan 0.000 0.222 44 P C 0.972 178.209 177.300 -0.106 0.000 1.147 44 P CA 1.185 64.234 63.100 -0.085 0.000 0.790 44 P CB -0.004 31.699 31.700 0.006 0.000 0.780 45 F N -3.165 116.700 119.950 -0.142 0.000 2.615 45 F HA 0.229 4.756 4.527 0.000 0.000 0.297 45 F C 2.033 177.736 175.800 -0.161 0.000 1.124 45 F CA -0.379 57.499 58.000 -0.203 0.000 1.451 45 F CB -1.766 37.022 39.000 -0.352 0.000 1.103 45 F HN -0.289 nan 8.300 nan 0.000 0.569 46 F N 1.476 121.232 119.950 -0.323 0.000 2.134 46 F HA -0.192 4.335 4.527 0.000 0.000 0.299 46 F C 2.157 177.952 175.800 -0.009 0.000 1.097 46 F CA 1.208 59.143 58.000 -0.108 0.000 1.264 46 F CB -0.578 38.282 39.000 -0.233 0.000 1.001 46 F HN -0.009 nan 8.300 nan 0.000 0.479 47 N N 0.041 118.833 118.700 0.153 0.000 2.258 47 N HA -0.133 4.607 4.740 0.000 0.000 0.187 47 N C 1.782 177.354 175.510 0.103 0.000 1.012 47 N CA 1.289 54.402 53.050 0.105 0.000 0.870 47 N CB -0.644 37.882 38.487 0.064 0.000 0.977 47 N HN 0.326 nan 8.380 nan 0.000 0.434 48 G N -2.696 106.164 108.800 0.100 0.000 3.020 48 G HA2 -0.064 3.896 3.960 0.000 0.000 0.217 48 G HA3 -0.064 3.896 3.960 0.000 0.000 0.217 48 G C 0.100 174.996 174.900 -0.007 0.000 1.144 48 G CA -0.011 45.130 45.100 0.070 0.000 0.760 48 G HN 0.335 nan 8.290 nan 0.000 0.548 49 H N -0.471 118.504 119.070 -0.158 0.000 2.490 49 H HA 0.442 4.998 4.556 0.000 0.000 0.230 49 H C -1.596 173.567 175.328 -0.275 0.000 1.417 49 H CA -0.571 55.075 56.048 -0.671 0.000 1.449 49 H CB -0.194 29.221 29.762 -0.579 0.000 1.649 49 H HN 0.011 nan 8.280 nan 0.000 0.519 50 F N 1.434 121.507 119.950 0.205 0.000 2.620 50 F HA 0.438 4.965 4.527 0.000 0.000 0.320 50 F C -2.128 173.730 175.800 0.096 0.000 1.069 50 F CA -2.684 55.367 58.000 0.086 0.000 0.953 50 F CB 1.121 40.130 39.000 0.014 0.000 1.322 50 F HN 0.221 nan 8.300 nan 0.000 0.479 51 P HA 0.109 nan 4.420 nan 0.000 0.263 51 P C -0.117 177.177 177.300 -0.011 0.000 1.195 51 P CA 0.800 63.959 63.100 0.098 0.000 0.762 51 P CB 0.516 32.263 31.700 0.078 0.000 0.799 52 E N 0.805 120.945 120.200 -0.102 0.000 4.028 52 E HA -0.217 4.133 4.350 0.000 0.000 0.343 52 E C -0.347 175.910 176.600 -0.572 0.000 0.700 52 E CA 0.904 57.098 56.400 -0.343 0.000 1.288 52 E CB -1.159 28.256 29.700 -0.476 0.000 1.677 52 E HN 0.626 nan 8.360 nan 0.000 0.424 53 H N -1.406 117.735 119.070 0.118 0.000 2.661 53 H HA 0.200 4.756 4.556 0.000 0.000 0.243 53 H C -2.679 172.794 175.328 0.243 0.000 1.410 53 H CA -1.310 54.819 56.048 0.135 0.000 1.509 53 H CB 0.812 30.636 29.762 0.104 0.000 1.761 53 H HN 0.020 nan 8.280 nan 0.000 0.576 54 P HA 0.209 nan 4.420 nan 0.000 0.271 54 P C 0.127 177.676 177.300 0.415 0.000 1.233 54 P CA 0.407 63.659 63.100 0.253 0.000 0.764 54 P CB 1.154 32.672 31.700 -0.302 0.000 0.825 58 G N 0.426 108.945 108.800 -0.468 0.000 2.422 58 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 58 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 58 G C 1.215 176.016 174.900 -0.166 0.000 1.146 58 G CA 1.229 46.004 45.100 -0.543 0.000 0.769 58 G HN 0.615 nan 8.290 nan 0.000 0.547 59 V N -0.696 119.107 119.914 -0.184 0.000 2.568 59 V HA -0.057 4.063 4.120 0.000 0.000 0.253 59 V C 2.575 178.580 176.094 -0.147 0.000 1.072 59 V CA 1.453 63.713 62.300 -0.067 0.000 1.084 59 V CB -0.516 31.271 31.823 -0.060 0.000 0.676 59 V HN 0.343 nan 8.190 nan 0.000 0.469 60 L N -0.632 120.404 121.223 -0.312 0.000 2.240 60 L HA 0.043 4.383 4.340 0.000 0.000 0.211 60 L C 2.612 179.319 176.870 -0.271 0.000 1.106 60 L CA 1.335 55.929 54.840 -0.410 0.000 0.793 60 L CB -0.397 41.236 42.059 -0.708 0.000 0.927 60 L HN 0.296 nan 8.230 nan 0.000 0.446 61 I N 0.054 120.533 120.570 -0.152 0.000 2.252 61 I HA -0.289 3.881 4.170 0.000 0.000 0.245 61 I C 2.431 178.510 176.117 -0.062 0.000 1.102 61 I CA 1.410 62.682 61.300 -0.047 0.000 1.385 61 I CB -0.173 37.906 38.000 0.131 0.000 1.064 61 I HN 0.161 nan 8.210 nan 0.000 0.414 62 I N 0.763 121.316 120.570 -0.028 0.000 2.179 62 I HA -0.299 3.871 4.170 0.000 0.000 0.242 62 I C 2.650 178.605 176.117 -0.270 0.000 1.088 62 I CA 1.481 62.703 61.300 -0.130 0.000 1.357 62 I CB -0.375 37.582 38.000 -0.072 0.000 1.051 62 I HN 0.219 nan 8.210 nan 0.000 0.409 63 E N 1.718 121.774 120.200 -0.240 0.000 2.085 63 E HA -0.129 4.221 4.350 0.000 0.000 0.194 63 E C 1.200 177.662 176.600 -0.231 0.000 0.994 63 E CA 1.166 57.423 56.400 -0.238 0.000 0.801 63 E CB -0.162 29.442 29.700 -0.160 0.000 0.743 63 E HN 0.458 nan 8.360 nan 0.000 0.453 67 Q N 0.178 119.813 119.800 -0.275 0.000 2.172 67 Q HA 0.086 4.426 4.340 0.000 0.000 0.200 67 Q C 2.287 178.135 176.000 -0.253 0.000 0.964 67 Q CA 1.293 56.924 55.803 -0.287 0.000 0.855 67 Q CB -0.134 28.398 28.738 -0.343 0.000 0.918 67 Q HN 0.742 nan 8.270 nan 0.000 0.444 68 A N 1.133 123.809 122.820 -0.239 0.000 1.855 68 A HA -0.120 4.200 4.320 0.000 0.000 0.215 68 A C 2.293 179.696 177.584 -0.302 0.000 1.191 68 A CA 1.558 53.472 52.037 -0.205 0.000 0.613 68 A CB -0.865 18.051 19.000 -0.140 0.000 0.829 68 A HN 0.390 nan 8.150 nan 0.000 0.442 69 A N -0.383 122.163 122.820 -0.457 0.000 1.883 69 A HA 0.062 4.382 4.320 0.000 0.000 0.217 69 A C 2.482 179.502 177.584 -0.940 0.000 1.186 69 A CA 2.151 53.656 52.037 -0.887 0.000 0.624 69 A CB -1.596 16.585 19.000 -1.365 0.000 0.822 69 A HN 0.846 nan 8.150 nan 0.000 0.444 70 G N 0.074 108.442 108.800 -0.720 0.000 2.505 70 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 70 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 70 G C 1.526 176.197 174.900 -0.381 0.000 1.145 70 G CA 1.288 45.986 45.100 -0.670 0.000 0.761 70 G HN 0.507 nan 8.290 nan 0.000 0.571 71 I N 0.063 120.554 120.570 -0.131 0.000 2.163 71 I HA -0.156 4.014 4.170 0.000 0.000 0.243 71 I C 2.596 178.632 176.117 -0.135 0.000 1.085 71 I CA 0.779 62.081 61.300 0.003 0.000 1.347 71 I CB -0.257 37.692 38.000 -0.085 0.000 1.044 71 I HN 0.212 nan 8.210 nan 0.000 0.408 72 L N 1.175 122.266 121.223 -0.221 0.000 2.012 72 L HA -0.120 4.220 4.340 0.000 0.000 0.210 72 L C 2.333 179.113 176.870 -0.149 0.000 1.073 72 L CA 2.391 57.143 54.840 -0.146 0.000 0.748 72 L CB -1.350 40.676 42.059 -0.054 0.000 0.891 72 L HN 0.203 nan 8.230 nan 0.000 0.431 73 G N -0.964 107.591 108.800 -0.408 0.000 2.480 73 G HA2 -0.314 3.646 3.960 0.000 0.000 0.216 73 G HA3 -0.314 3.646 3.960 0.000 0.000 0.216 73 G C 1.440 176.198 174.900 -0.236 0.000 1.200 73 G CA 1.046 45.769 45.100 -0.628 0.000 0.782 73 G HN 0.426 nan 8.290 nan 0.000 0.554 74 F N 1.252 121.181 119.950 -0.035 0.000 2.154 74 F HA 0.071 4.598 4.527 0.000 0.000 0.301 74 F C 1.853 177.754 175.800 0.168 0.000 1.087 74 F CA 0.946 59.086 58.000 0.232 0.000 1.274 74 F CB -0.491 38.712 39.000 0.338 0.000 1.009 74 F HN -0.013 nan 8.300 nan 0.000 0.485 78 D N 2.255 122.787 120.400 0.221 0.000 2.890 78 D HA -0.162 4.478 4.640 0.000 0.000 0.226 78 D C -0.679 175.754 176.300 0.222 0.000 1.207 78 D CA 0.541 54.680 54.000 0.231 0.000 0.764 78 D CB -0.327 40.564 40.800 0.151 0.000 0.948 78 D HN 0.068 nan 8.370 nan 0.000 0.404 79 V N 3.538 123.645 119.914 0.321 0.000 2.311 79 V HA 0.362 4.482 4.120 0.000 0.000 0.275 79 V C 0.898 177.071 176.094 0.132 0.000 1.022 79 V CA -0.315 62.159 62.300 0.290 0.000 0.830 79 V CB 1.436 33.569 31.823 0.516 0.000 1.012 79 V HN 0.195 nan 8.190 nan 0.000 0.452 84 G N -1.200 107.565 108.800 -0.059 0.000 2.509 84 G HA2 0.175 4.135 3.960 0.000 0.000 0.175 84 G HA3 0.175 4.135 3.960 0.000 0.000 0.175 84 G C 0.022 174.897 174.900 -0.042 0.000 1.539 84 G CA 0.600 45.648 45.100 -0.087 0.000 0.665 84 G HN 0.822 nan 8.290 nan 0.000 1.105 85 T N 0.704 115.269 114.554 0.019 0.000 2.770 85 T HA 0.135 4.485 4.350 0.000 0.000 0.287 85 T C 0.380 175.229 174.700 0.249 0.000 1.025 85 T CA 1.017 63.166 62.100 0.082 0.000 1.143 85 T CB 0.435 69.338 68.868 0.058 0.000 1.077 85 T HN 1.236 nan 8.240 nan 0.000 0.476 86 L N 1.092 122.470 121.223 0.258 0.000 2.257 86 L HA 0.737 5.077 4.340 0.000 0.000 0.257 86 L C -0.967 175.993 176.870 0.151 0.000 1.033 86 L CA -1.877 53.259 54.840 0.493 0.000 0.835 86 L CB 1.456 43.812 42.059 0.493 0.000 1.398 86 L HN 0.596 nan 8.230 nan 0.000 0.429 87 Y N 1.188 121.530 120.300 0.071 0.000 2.636 87 Y HA 0.200 4.750 4.550 0.000 0.000 0.341 87 Y C -0.413 175.587 175.900 0.165 0.000 1.169 87 Y CA 0.073 58.140 58.100 -0.054 0.000 1.498 87 Y CB -0.486 37.782 38.460 -0.321 0.000 1.362 87 Y HN 0.371 nan 8.280 nan 0.000 0.494 88 Y N 4.387 124.775 120.300 0.147 0.000 2.802 88 Y HA -0.055 4.495 4.550 0.000 0.000 0.351 88 Y C -0.066 175.973 175.900 0.233 0.000 1.237 88 Y CA -1.185 57.015 58.100 0.167 0.000 1.599 88 Y CB -0.471 38.043 38.460 0.090 0.000 1.214 88 Y HN 0.446 nan 8.280 nan 0.000 0.520 89 F N 7.837 127.697 119.950 -0.150 0.000 2.519 89 F HA 0.136 4.663 4.527 0.000 0.000 0.381 89 F C 0.689 176.227 175.800 -0.436 0.000 1.076 89 F CA -0.051 57.834 58.000 -0.192 0.000 1.095 89 F CB 0.107 39.050 39.000 -0.094 0.000 1.046 89 F HN 0.394 nan 8.300 nan 0.000 0.559 90 V N 3.488 123.078 119.914 -0.540 0.000 3.605 90 V HA 0.718 4.838 4.120 0.000 0.000 0.284 90 V C 0.774 176.550 176.094 -0.531 0.000 1.386 90 V CA 0.605 62.571 62.300 -0.557 0.000 1.053 90 V CB -0.308 31.375 31.823 -0.233 0.000 0.857 90 V HN 1.040 nan 8.190 nan 0.000 0.436 91 G N -0.897 107.498 108.800 -0.675 0.000 2.320 91 G HA2 0.506 4.466 3.960 0.000 0.000 0.296 91 G HA3 0.506 4.466 3.960 0.000 0.000 0.296 91 G C -1.272 173.491 174.900 -0.229 0.000 1.306 91 G CA 0.150 44.986 45.100 -0.441 0.000 0.836 91 G HN 0.876 nan 8.290 nan 0.000 0.517 92 S N -1.351 114.288 115.700 -0.101 0.000 2.586 92 S HA 0.431 4.901 4.470 0.000 0.000 0.296 92 S C -0.366 174.224 174.600 -0.017 0.000 1.120 92 S CA 0.218 58.417 58.200 -0.001 0.000 0.927 92 S CB 1.284 64.531 63.200 0.079 0.000 1.114 92 S HN 0.552 nan 8.310 nan 0.000 0.453 93 D N 2.415 122.807 120.400 -0.014 0.000 2.162 93 D HA 0.189 4.829 4.640 0.000 0.000 0.205 93 D C 0.453 176.743 176.300 -0.017 0.000 0.964 93 D CA 0.844 54.833 54.000 -0.018 0.000 0.847 93 D CB 0.271 41.059 40.800 -0.019 0.000 0.988 93 D HN 0.407 nan 8.370 nan 0.000 0.480 94 K N 0.056 120.443 120.400 -0.022 0.000 2.468 94 K HA 0.536 4.856 4.320 0.000 0.000 0.252 94 K C -2.126 174.441 176.600 -0.056 0.000 0.932 94 K CA -0.885 55.383 56.287 -0.031 0.000 0.794 94 K CB 1.732 34.213 32.500 -0.032 0.000 1.241 94 K HN -0.053 nan 8.250 nan 0.000 0.428 95 L N 2.594 123.775 121.223 -0.071 0.000 2.482 95 L HA 0.655 4.995 4.340 0.000 0.000 0.263 95 L C -1.972 174.792 176.870 -0.176 0.000 0.957 95 L CA -0.221 54.530 54.840 -0.148 0.000 0.836 95 L CB 2.132 44.122 42.059 -0.114 0.000 1.324 95 L HN 0.680 nan 8.230 nan 0.000 0.406 96 R N 2.868 123.186 120.500 -0.303 0.000 2.740 96 R HA 0.787 5.127 4.340 0.000 0.000 0.273 96 R C -1.817 174.232 176.300 -0.418 0.000 0.998 96 R CA -0.420 55.545 56.100 -0.224 0.000 0.900 96 R CB 1.785 32.029 30.300 -0.093 0.000 1.223 96 R HN 0.563 nan 8.270 nan 0.000 0.466 97 F N 1.361 121.316 119.950 0.009 0.000 2.561 97 F HA 0.572 5.099 4.527 0.000 0.000 0.321 97 F C 1.165 176.974 175.800 0.016 0.000 1.065 97 F CA -0.642 57.364 58.000 0.010 0.000 0.934 97 F CB 1.589 40.598 39.000 0.015 0.000 1.215 97 F HN 0.210 nan 8.300 nan 0.000 0.471 98 R N 0.571 121.193 120.500 0.204 0.000 1.850 98 R HA 0.199 4.539 4.340 0.000 0.000 0.152 98 R C -0.484 175.887 176.300 0.118 0.000 2.001 98 R CA -0.005 56.168 56.100 0.122 0.000 1.578 98 R CB -0.570 29.776 30.300 0.077 0.000 1.261 98 R HN 0.725 nan 8.270 nan 0.000 0.478 99 Q N 3.166 123.028 119.800 0.104 0.000 2.245 99 Q HA 0.525 4.865 4.340 0.000 0.000 0.256 99 Q C -2.363 173.695 176.000 0.097 0.000 0.942 99 Q CA -2.160 53.693 55.803 0.084 0.000 0.896 99 Q CB 1.457 30.231 28.738 0.061 0.000 1.272 99 Q HN 0.029 nan 8.270 nan 0.000 0.442 100 P HA 0.008 nan 4.420 nan 0.000 0.270 100 P C -0.639 176.719 177.300 0.097 0.000 1.223 100 P CA -0.299 62.851 63.100 0.084 0.000 0.785 100 P CB 0.768 32.521 31.700 0.089 0.000 0.923 101 V N 2.776 122.757 119.914 0.111 0.000 2.539 101 V HA 0.377 4.497 4.120 0.000 0.000 0.292 101 V C 0.655 176.858 176.094 0.181 0.000 1.045 101 V CA -0.418 61.958 62.300 0.125 0.000 0.945 101 V CB 0.989 32.880 31.823 0.113 0.000 0.993 101 V HN 0.377 nan 8.190 nan 0.000 0.464 102 L N 4.187 125.507 121.223 0.161 0.000 2.327 102 L HA 0.573 4.913 4.340 0.000 0.000 0.258 102 L C -2.688 174.255 176.870 0.122 0.000 1.024 102 L CA -2.296 52.637 54.840 0.156 0.000 0.825 102 L CB 2.345 44.453 42.059 0.080 0.000 1.386 102 L HN 0.362 nan 8.230 nan 0.000 0.417 103 P HA 0.084 nan 4.420 nan 0.000 0.264 103 P C 0.651 177.937 177.300 -0.023 0.000 1.183 103 P CA 1.075 64.118 63.100 -0.094 0.000 0.763 103 P CB 0.648 32.127 31.700 -0.369 0.000 0.807 104 G N 1.982 110.789 108.800 0.013 0.000 2.279 104 G HA2 -0.183 3.777 3.960 0.000 0.000 0.223 104 G HA3 -0.183 3.777 3.960 0.000 0.000 0.223 104 G C 0.078 174.989 174.900 0.020 0.000 1.015 104 G CA -0.275 44.829 45.100 0.007 0.000 0.621 104 G HN 0.500 nan 8.290 nan 0.000 0.506 105 D N 0.683 121.108 120.400 0.043 0.000 2.361 105 D HA 0.462 5.102 4.640 0.000 0.000 0.239 105 D C 0.572 176.891 176.300 0.032 0.000 1.200 105 D CA 0.358 54.380 54.000 0.036 0.000 0.915 105 D CB 0.648 41.485 40.800 0.061 0.000 1.170 105 D HN 0.430 nan 8.370 nan 0.000 0.444 106 Q N 1.332 121.129 119.800 -0.006 0.000 2.401 106 Q HA 0.293 4.633 4.340 0.000 0.000 0.260 106 Q C -1.317 174.681 176.000 -0.004 0.000 1.034 106 Q CA -0.873 54.906 55.803 -0.040 0.000 0.737 106 Q CB 0.777 29.402 28.738 -0.188 0.000 1.227 106 Q HN 0.273 nan 8.270 nan 0.000 0.488 107 L N 4.343 125.603 121.223 0.061 0.000 2.456 107 L HA 0.112 4.452 4.340 0.000 0.000 0.277 107 L C -0.576 176.341 176.870 0.079 0.000 1.124 107 L CA 0.802 55.676 54.840 0.058 0.000 0.880 107 L CB 0.727 42.824 42.059 0.063 0.000 1.192 107 L HN 0.568 nan 8.230 nan 0.000 0.463 108 Q N 5.842 125.657 119.800 0.025 0.000 2.294 108 Q HA 0.467 4.807 4.340 0.000 0.000 0.257 108 Q C -1.149 174.832 176.000 -0.031 0.000 0.955 108 Q CA -0.224 55.598 55.803 0.032 0.000 0.936 108 Q CB 1.252 29.968 28.738 -0.037 0.000 1.188 108 Q HN 0.576 nan 8.270 nan 0.000 0.420 109 L N 3.174 124.443 121.223 0.076 0.000 2.307 109 L HA 0.471 4.811 4.340 0.000 0.000 0.284 109 L C -0.395 176.636 176.870 0.268 0.000 1.023 109 L CA -0.437 54.444 54.840 0.069 0.000 0.810 109 L CB 1.077 43.159 42.059 0.038 0.000 1.231 109 L HN 0.601 nan 8.230 nan 0.000 0.423 110 H N 2.194 121.290 119.070 0.044 0.000 2.609 110 H HA 0.759 5.315 4.556 0.000 0.000 0.344 110 H C -0.826 174.542 175.328 0.067 0.000 1.040 110 H CA -0.991 55.094 56.048 0.063 0.000 1.216 110 H CB 2.200 32.020 29.762 0.096 0.000 1.529 110 H HN 0.714 nan 8.280 nan 0.000 0.519 111 A N 3.490 126.406 122.820 0.160 0.000 2.374 111 A HA 0.458 4.778 4.320 0.000 0.000 0.305 111 A C -0.932 176.769 177.584 0.196 0.000 1.053 111 A CA -0.771 51.345 52.037 0.131 0.000 0.726 111 A CB 1.439 20.425 19.000 -0.024 0.000 1.229 111 A HN 0.691 nan 8.150 nan 0.000 0.431 112 K N 2.869 123.427 120.400 0.264 0.000 2.450 112 K HA 0.461 4.781 4.320 0.000 0.000 0.257 112 K C -1.087 175.692 176.600 0.299 0.000 0.953 112 K CA -0.593 55.843 56.287 0.248 0.000 0.844 112 K CB 0.818 33.414 32.500 0.161 0.000 1.103 112 K HN 0.621 nan 8.250 nan 0.000 0.429 113 F N 5.387 125.463 119.950 0.210 0.000 2.607 113 F HA 0.045 4.572 4.527 0.000 0.000 0.374 113 F C 0.372 176.126 175.800 -0.078 0.000 1.104 113 F CA 0.546 58.549 58.000 0.004 0.000 1.296 113 F CB 0.422 39.448 39.000 0.044 0.000 1.085 113 F HN 0.600 nan 8.300 nan 0.000 0.584 114 I N 2.184 122.021 120.570 -1.222 0.000 3.393 114 I HA 0.097 4.267 4.170 0.000 0.000 0.250 114 I C 0.342 175.739 176.117 -1.201 0.000 1.122 114 I CA 0.760 61.543 61.300 -0.862 0.000 1.484 114 I CB 0.260 37.968 38.000 -0.485 0.000 1.468 114 I HN 0.706 nan 8.210 nan 0.000 0.461 115 S N -0.857 113.978 115.700 -1.443 0.000 2.703 115 S HA 0.563 5.033 4.470 0.000 0.000 0.273 115 S C -1.229 173.013 174.600 -0.598 0.000 1.178 115 S CA -0.644 57.054 58.200 -0.835 0.000 0.838 115 S CB 2.375 65.338 63.200 -0.395 0.000 1.178 115 S HN -0.022 nan 8.310 nan 0.000 0.494 116 V N 1.143 120.855 119.914 -0.337 0.000 2.735 116 V HA 0.690 4.810 4.120 0.000 0.000 0.276 116 V C -2.346 173.577 176.094 -0.285 0.000 1.083 116 V CA -0.350 61.675 62.300 -0.459 0.000 0.923 116 V CB 1.172 32.400 31.823 -0.990 0.000 1.053 116 V HN 0.911 nan 8.190 nan 0.000 0.471 117 K N 5.040 125.327 120.400 -0.189 0.000 2.394 117 K HA 0.695 5.015 4.320 0.000 0.000 0.260 117 K C 0.471 177.032 176.600 -0.066 0.000 0.967 117 K CA -0.509 55.711 56.287 -0.112 0.000 0.855 117 K CB 1.254 33.703 32.500 -0.086 0.000 1.101 117 K HN 0.603 nan 8.250 nan 0.000 0.433 118 R N 2.441 122.913 120.500 -0.047 0.000 3.854 118 R HA -0.241 4.099 4.340 0.000 0.000 0.352 118 R C -0.652 175.661 176.300 0.022 0.000 1.156 118 R CA 1.144 57.239 56.100 -0.009 0.000 0.917 118 R CB -2.176 28.124 30.300 0.001 0.000 1.471 118 R HN 1.289 nan 8.270 nan 0.000 0.521 119 S N -1.989 113.712 115.700 0.002 0.000 3.450 119 S HA -0.165 4.305 4.470 0.000 0.000 0.288 119 S C -0.023 174.705 174.600 0.214 0.000 1.256 119 S CA 0.927 59.185 58.200 0.096 0.000 0.910 119 S CB -1.496 61.790 63.200 0.143 0.000 1.090 119 S HN 0.347 nan 8.310 nan 0.000 0.630 120 I N 1.983 122.612 120.570 0.098 0.000 2.328 120 I HA 0.491 4.661 4.170 0.000 0.000 0.287 120 I C 0.279 176.483 176.117 0.146 0.000 1.012 120 I CA -0.593 60.820 61.300 0.189 0.000 1.195 120 I CB 0.277 38.330 38.000 0.088 0.000 1.350 120 I HN 0.393 nan 8.210 nan 0.000 0.464 121 W N 6.738 128.110 121.300 0.120 0.000 2.376 121 W HA 0.474 5.134 4.660 0.000 0.000 0.322 121 W C 0.241 176.739 176.519 -0.035 0.000 1.160 121 W CA -0.581 56.793 57.345 0.049 0.000 1.218 121 W CB 0.766 30.371 29.460 0.242 0.000 1.205 121 W HN 0.210 nan 8.180 nan 0.000 0.559 122 K N 2.654 122.996 120.400 -0.097 0.000 2.345 122 K HA 0.616 4.936 4.320 0.000 0.000 0.255 122 K C -1.404 174.987 176.600 -0.347 0.000 0.934 122 K CA -0.830 55.395 56.287 -0.104 0.000 0.801 122 K CB 1.802 34.209 32.500 -0.156 0.000 1.137 122 K HN 0.228 nan 8.250 nan 0.000 0.424 123 F N 0.352 120.310 119.950 0.013 0.000 2.593 123 F HA 0.227 4.754 4.527 0.000 0.000 0.320 123 F C -0.214 175.574 175.800 -0.020 0.000 1.060 123 F CA -0.879 57.121 58.000 0.001 0.000 0.940 123 F CB 1.886 40.913 39.000 0.044 0.000 1.268 123 F HN 0.421 nan 8.300 nan 0.000 0.475 124 D N 1.506 122.018 120.400 0.187 0.000 2.441 124 D HA 0.516 5.156 4.640 0.000 0.000 0.231 124 D C -1.403 174.960 176.300 0.104 0.000 1.073 124 D CA -0.001 54.054 54.000 0.091 0.000 0.850 124 D CB 0.607 41.463 40.800 0.094 0.000 1.062 124 D HN 0.485 nan 8.370 nan 0.000 0.524 125 C N 3.131 122.408 119.300 -0.037 0.000 2.493 125 C HA 0.744 5.204 4.460 0.000 0.000 0.326 125 C C -0.547 174.262 174.990 -0.302 0.000 1.200 125 C CA -0.779 58.211 59.018 -0.048 0.000 1.739 125 C CB 0.723 28.429 27.740 -0.057 0.000 2.300 125 C HN 0.707 nan 8.230 nan 0.000 0.500 126 H N -0.265 118.809 119.070 0.006 0.000 2.930 126 H HA 0.708 5.264 4.556 0.000 0.000 0.371 126 H C -0.422 174.836 175.328 -0.116 0.000 1.169 126 H CA 0.020 56.037 56.048 -0.052 0.000 1.157 126 H CB 1.516 31.259 29.762 -0.031 0.000 1.789 126 H HN 0.970 nan 8.280 nan 0.000 0.547 127 A N 1.477 124.287 122.820 -0.017 0.000 2.365 127 A HA 0.773 5.093 4.320 0.000 0.000 0.318 127 A C -0.511 177.031 177.584 -0.070 0.000 1.091 127 A CA -0.383 51.614 52.037 -0.067 0.000 0.763 127 A CB 1.044 20.023 19.000 -0.035 0.000 1.248 127 A HN 0.793 nan 8.150 nan 0.000 0.442 128 T N -1.657 112.834 114.554 -0.105 0.000 2.894 128 T HA 0.693 5.043 4.350 0.000 0.000 0.309 128 T C -1.186 173.488 174.700 -0.044 0.000 1.208 128 T CA -0.620 61.435 62.100 -0.075 0.000 1.016 128 T CB 1.245 70.038 68.868 -0.123 0.000 1.192 128 T HN 0.964 nan 8.240 nan 0.000 0.491 129 V N 2.136 122.040 119.914 -0.018 0.000 2.588 129 V HA 0.436 4.556 4.120 0.000 0.000 0.304 129 V C -0.390 175.697 176.094 -0.012 0.000 1.042 129 V CA -0.734 61.561 62.300 -0.008 0.000 0.877 129 V CB 1.431 33.263 31.823 0.015 0.000 0.996 129 V HN 1.149 nan 8.190 nan 0.000 0.425 130 D N 3.276 123.664 120.400 -0.020 0.000 2.701 130 D HA -0.210 4.430 4.640 0.000 0.000 0.235 130 D C 0.736 177.029 176.300 -0.012 0.000 1.155 130 D CA 1.378 55.368 54.000 -0.017 0.000 0.649 130 D CB -0.574 40.221 40.800 -0.009 0.000 1.050 130 D HN 0.968 nan 8.370 nan 0.000 0.425 131 D N -2.648 117.742 120.400 -0.017 0.000 2.880 131 D HA -0.217 4.423 4.640 0.000 0.000 0.198 131 D C 0.333 176.626 176.300 -0.013 0.000 1.059 131 D CA 1.414 55.406 54.000 -0.013 0.000 1.019 131 D CB -0.616 40.182 40.800 -0.003 0.000 1.112 131 D HN 0.362 nan 8.370 nan 0.000 0.424 132 K N 1.441 121.836 120.400 -0.008 0.000 2.205 132 K HA 0.313 4.633 4.320 0.000 0.000 0.279 132 K C -2.221 174.379 176.600 -0.000 0.000 1.027 132 K CA -1.319 54.968 56.287 0.000 0.000 0.932 132 K CB 0.833 33.338 32.500 0.008 0.000 1.032 132 K HN -0.014 nan 8.250 nan 0.000 0.466 133 P HA -0.013 nan 4.420 nan 0.000 0.271 133 P C -0.217 177.101 177.300 0.030 0.000 1.216 133 P CA 0.003 63.111 63.100 0.014 0.000 0.771 133 P CB 1.189 32.904 31.700 0.026 0.000 0.864 134 V N 2.532 122.466 119.914 0.033 0.000 3.219 134 V HA 0.132 4.252 4.120 0.000 0.000 0.240 134 V C 0.857 177.000 176.094 0.081 0.000 1.222 134 V CA 0.849 63.191 62.300 0.070 0.000 1.181 134 V CB 0.912 32.778 31.823 0.072 0.000 0.941 134 V HN 0.776 nan 8.190 nan 0.000 0.471 135 C N -0.009 119.289 119.300 -0.004 0.000 3.171 135 C HA 0.709 5.169 4.460 0.000 0.000 0.336 135 C C -0.823 174.063 174.990 -0.173 0.000 1.198 135 C CA -0.032 58.890 59.018 -0.160 0.000 1.319 135 C CB 1.155 28.773 27.740 -0.204 0.000 1.682 135 C HN 0.508 nan 8.230 nan 0.000 0.497 136 S N 3.164 118.700 115.700 -0.274 0.000 2.541 136 S HA 0.976 5.446 4.470 0.000 0.000 0.271 136 S C -0.843 173.560 174.600 -0.329 0.000 1.133 136 S CA 0.167 58.175 58.200 -0.321 0.000 0.876 136 S CB 1.708 64.777 63.200 -0.219 0.000 1.105 136 S HN 2.542 nan 8.310 nan 0.000 0.470 137 A N 1.161 123.782 122.820 -0.331 0.000 2.581 137 A HA 0.649 4.969 4.320 0.000 0.000 0.294 137 A C -1.416 176.086 177.584 -0.136 0.000 1.035 137 A CA -0.650 51.267 52.037 -0.201 0.000 0.684 137 A CB 1.092 19.992 19.000 -0.167 0.000 1.282 137 A HN 0.913 nan 8.150 nan 0.000 0.417 138 E N 2.066 122.232 120.200 -0.057 0.000 2.081 138 E HA 0.437 4.787 4.350 0.000 0.000 0.281 138 E C -0.825 175.822 176.600 0.079 0.000 0.986 138 E CA -0.522 55.879 56.400 0.002 0.000 0.796 138 E CB 0.381 30.077 29.700 -0.008 0.000 1.085 138 E HN 0.483 nan 8.360 nan 0.000 0.398 139 I N 5.952 126.611 120.570 0.148 0.000 2.395 139 I HA 0.280 4.450 4.170 0.000 0.000 0.289 139 I C 0.410 176.714 176.117 0.312 0.000 1.023 139 I CA -0.588 60.871 61.300 0.266 0.000 1.350 139 I CB 0.885 39.012 38.000 0.211 0.000 1.409 139 I HN 0.524 nan 8.210 nan 0.000 0.507 140 I N 5.713 126.453 120.570 0.283 0.000 2.382 140 I HA 0.364 4.534 4.170 0.000 0.000 0.286 140 I C -0.504 175.771 176.117 0.265 0.000 1.002 140 I CA -0.257 61.178 61.300 0.224 0.000 1.135 140 I CB 1.591 39.634 38.000 0.073 0.000 1.288 140 I HN 0.493 nan 8.210 nan 0.000 0.448 141 C N 4.637 124.168 119.300 0.386 0.000 2.614 141 C HA 0.906 5.366 4.460 0.000 0.000 0.320 141 C C 0.251 175.478 174.990 0.395 0.000 1.200 141 C CA -0.594 58.649 59.018 0.376 0.000 1.700 141 C CB 1.512 29.517 27.740 0.441 0.000 2.275 141 C HN 0.816 nan 8.230 nan 0.000 0.492 142 A N 1.296 124.303 122.820 0.313 0.000 2.375 142 A HA 0.590 4.910 4.320 0.000 0.000 0.291 142 A C -0.518 177.181 177.584 0.191 0.000 1.160 142 A CA -0.299 51.918 52.037 0.300 0.000 0.747 142 A CB 0.412 19.564 19.000 0.252 0.000 1.170 142 A HN 0.918 nan 8.150 nan 0.000 0.458 143 E N 1.898 122.155 120.200 0.095 0.000 2.568 143 E HA 0.206 4.556 4.350 0.000 0.000 0.262 143 E C -0.131 176.465 176.600 -0.006 0.000 0.961 143 E CA 0.784 57.113 56.400 -0.118 0.000 0.945 143 E CB 0.348 30.002 29.700 -0.076 0.000 0.924 143 E HN 0.596 nan 8.360 nan 0.000 0.467 144 R N 2.517 122.993 120.500 -0.040 0.000 2.664 144 R HA 0.180 4.520 4.340 0.000 0.000 0.266 144 R C -1.333 174.950 176.300 -0.027 0.000 1.046 144 R CA -0.880 55.207 56.100 -0.022 0.000 0.885 144 R CB 1.296 31.572 30.300 -0.039 0.000 1.254 144 R HN 0.438 nan 8.270 nan 0.000 0.465 145 K N 3.063 123.445 120.400 -0.030 0.000 2.227 145 K HA 0.304 4.624 4.320 0.000 0.000 0.280 145 K C -0.498 176.076 176.600 -0.042 0.000 1.041 145 K CA -0.429 55.845 56.287 -0.022 0.000 0.905 145 K CB 0.684 33.175 32.500 -0.016 0.000 1.068 145 K HN 0.493 nan 8.250 nan 0.000 0.470 146 L N 4.876 126.079 121.223 -0.033 0.000 2.654 146 L HA 0.027 4.367 4.340 0.000 0.000 0.271 146 L C 1.189 178.029 176.870 -0.051 0.000 1.169 146 L CA 1.022 55.832 54.840 -0.050 0.000 0.947 146 L CB -0.016 42.020 42.059 -0.037 0.000 1.232 146 L HN 1.222 nan 8.230 nan 0.000 0.486 147 G N 1.500 110.261 108.800 -0.065 0.000 2.545 147 G HA2 -0.236 3.724 3.960 0.000 0.000 0.195 147 G HA3 -0.236 3.724 3.960 0.000 0.000 0.195 147 G C 0.435 175.301 174.900 -0.056 0.000 1.009 147 G CA 0.090 45.158 45.100 -0.054 0.000 0.703 147 G HN 0.604 nan 8.290 nan 0.000 0.479 148 S N 0.000 115.662 115.700 -0.062 0.000 2.498 148 S HA 0.000 4.470 4.470 0.000 0.000 0.327 148 S CA 0.000 58.165 58.200 -0.059 0.000 1.107 148 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517