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 3jv8_1_I DATA FIRST_RESID 2 DATA SEQUENCE VFEGHLVGTG LKVGVVVGRF NEFITSKLLG GALDGLKRHG VEENDIDVAW DATA SEQUENCE VPGAFEIPLI AKKMANSGKY DAVITLGTVI RGATTHYDYV CNEVAKGVAS DATA SEQUENCE LSLQTDIPVI FGVLTTETIE QAIERAGTKA GNKGYESAVA AIEMAHLSKH DATA SEQUENCE WA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.799 176.094 -0.491 0.000 1.182 2 V CA 0.000 62.148 62.300 -0.253 0.000 1.235 2 V CB 0.000 31.727 31.823 -0.159 0.000 1.184 3 F N 1.197 121.167 119.950 0.034 0.000 2.794 3 F HA 0.583 5.110 4.527 0.000 0.000 0.353 3 F C 0.676 176.499 175.800 0.038 0.000 1.371 3 F CA 0.008 58.035 58.000 0.045 0.000 1.173 3 F CB 1.356 40.431 39.000 0.126 0.000 1.693 3 F HN 0.720 nan 8.300 nan 0.000 0.606 4 E N 0.737 121.025 120.200 0.147 0.000 2.349 4 E HA 0.680 5.030 4.350 0.000 0.000 0.262 4 E C 0.220 176.891 176.600 0.117 0.000 1.088 4 E CA -0.309 56.152 56.400 0.102 0.000 0.899 4 E CB 0.988 30.716 29.700 0.046 0.000 1.044 4 E HN 0.547 nan 8.360 nan 0.000 0.420 5 G N 0.902 109.753 108.800 0.085 0.000 2.335 5 G HA2 0.424 4.384 3.960 0.000 0.000 0.316 5 G HA3 0.424 4.384 3.960 0.000 0.000 0.316 5 G C -0.097 174.841 174.900 0.062 0.000 1.129 5 G CA -0.365 44.794 45.100 0.100 0.000 0.899 5 G HN 0.664 nan 8.290 nan 0.000 0.448 6 H N 1.480 120.530 119.070 -0.032 0.000 2.895 6 H HA 0.054 4.610 4.556 0.000 0.000 0.371 6 H C -0.018 175.163 175.328 -0.246 0.000 1.219 6 H CA 0.439 56.366 56.048 -0.202 0.000 1.431 6 H CB 1.603 31.094 29.762 -0.452 0.000 1.414 6 H HN 0.335 nan 8.280 nan 0.000 0.617 7 L N 3.043 124.013 121.223 -0.421 0.000 3.217 7 L HA 0.167 4.507 4.340 0.000 0.000 0.288 7 L C -0.687 176.166 176.870 -0.029 0.000 1.202 7 L CA 0.296 55.031 54.840 -0.176 0.000 1.027 7 L CB 0.677 42.667 42.059 -0.115 0.000 1.427 7 L HN 0.230 nan 8.230 nan 0.000 0.600 8 V N 0.872 120.781 119.914 -0.008 0.000 2.277 8 V HA 0.567 4.687 4.120 0.000 0.000 0.269 8 V C 0.891 177.102 176.094 0.195 0.000 1.036 8 V CA -0.210 62.184 62.300 0.156 0.000 0.821 8 V CB 0.756 32.704 31.823 0.210 0.000 1.052 8 V HN 0.267 nan 8.190 nan 0.000 0.462 9 G N 2.412 111.348 108.800 0.226 0.000 3.964 9 G HA2 0.274 4.234 3.960 0.000 0.000 0.289 9 G HA3 0.274 4.234 3.960 0.000 0.000 0.289 9 G C 0.990 176.012 174.900 0.203 0.000 1.176 9 G CA 0.378 45.676 45.100 0.330 0.000 1.553 9 G HN 0.724 nan 8.290 nan 0.000 0.588 10 T N -1.437 113.219 114.554 0.171 0.000 2.857 10 T HA -0.012 4.338 4.350 0.000 0.000 0.266 10 T C 2.044 176.793 174.700 0.082 0.000 1.048 10 T CA 1.164 63.330 62.100 0.108 0.000 1.139 10 T CB 0.231 69.150 68.868 0.086 0.000 0.874 10 T HN 0.286 nan 8.240 nan 0.000 0.455 11 G N 0.788 109.636 108.800 0.079 0.000 3.434 11 G HA2 0.507 4.467 3.960 0.000 0.000 0.258 11 G HA3 0.507 4.467 3.960 0.000 0.000 0.258 11 G C 0.243 175.155 174.900 0.021 0.000 1.128 11 G CA -0.533 44.590 45.100 0.038 0.000 0.792 11 G HN 0.412 nan 8.290 nan 0.000 0.539 12 L N -0.166 121.084 121.223 0.044 0.000 2.456 12 L HA 0.444 4.784 4.340 0.000 0.000 0.257 12 L C 0.078 176.966 176.870 0.030 0.000 1.162 12 L CA -0.312 54.544 54.840 0.027 0.000 0.808 12 L CB 1.078 43.173 42.059 0.060 0.000 1.136 12 L HN -0.002 nan 8.230 nan 0.000 0.466 13 K N 1.418 121.836 120.400 0.029 0.000 2.646 13 K HA 0.396 4.716 4.320 0.000 0.000 0.210 13 K C -1.223 175.444 176.600 0.112 0.000 1.020 13 K CA -0.378 55.930 56.287 0.035 0.000 1.040 13 K CB 1.496 33.978 32.500 -0.031 0.000 1.253 13 K HN 0.200 nan 8.250 nan 0.000 0.532 14 V N 0.594 120.585 119.914 0.129 0.000 2.863 14 V HA 0.697 4.817 4.120 0.000 0.000 0.307 14 V C 0.739 176.978 176.094 0.242 0.000 1.061 14 V CA -0.809 61.581 62.300 0.151 0.000 1.024 14 V CB 1.653 33.514 31.823 0.063 0.000 1.049 14 V HN 0.770 nan 8.190 nan 0.000 0.471 15 G N 0.950 109.807 108.800 0.094 0.000 2.662 15 G HA2 0.663 4.623 3.960 0.000 0.000 0.302 15 G HA3 0.663 4.623 3.960 0.000 0.000 0.302 15 G C -1.114 173.650 174.900 -0.228 0.000 1.389 15 G CA -0.435 44.567 45.100 -0.163 0.000 0.998 15 G HN 1.031 nan 8.290 nan 0.000 0.502 16 V N -0.360 119.431 119.914 -0.205 0.000 2.715 16 V HA 0.866 4.986 4.120 0.000 0.000 0.310 16 V C -0.072 175.871 176.094 -0.252 0.000 1.054 16 V CA -1.131 61.044 62.300 -0.207 0.000 0.928 16 V CB 1.595 33.308 31.823 -0.185 0.000 1.007 16 V HN 1.156 nan 8.190 nan 0.000 0.437 17 V N 2.592 122.366 119.914 -0.234 0.000 2.305 17 V HA 0.753 4.873 4.120 0.000 0.000 0.275 17 V C 0.103 176.045 176.094 -0.254 0.000 1.020 17 V CA -0.375 61.787 62.300 -0.230 0.000 0.811 17 V CB 0.489 32.221 31.823 -0.152 0.000 1.031 17 V HN 1.247 nan 8.190 nan 0.000 0.439 18 V N 1.720 121.383 119.914 -0.419 0.000 2.837 18 V HA 1.012 5.132 4.120 0.000 0.000 0.310 18 V C 0.713 176.675 176.094 -0.220 0.000 1.059 18 V CA 0.055 62.094 62.300 -0.434 0.000 1.004 18 V CB 1.374 32.701 31.823 -0.826 0.000 1.045 18 V HN 0.991 nan 8.190 nan 0.000 0.465 19 G N 1.836 110.621 108.800 -0.026 0.000 2.379 19 G HA2 0.488 4.448 3.960 0.000 0.000 0.327 19 G HA3 0.488 4.448 3.960 0.000 0.000 0.327 19 G C 0.229 175.336 174.900 0.345 0.000 1.145 19 G CA -0.806 44.395 45.100 0.168 0.000 0.905 19 G HN 0.821 nan 8.290 nan 0.000 0.466 20 R N 1.263 122.014 120.500 0.418 0.000 2.062 20 R HA -0.008 4.332 4.340 0.000 0.000 0.229 20 R C 0.688 177.160 176.300 0.287 0.000 1.128 20 R CA 0.247 56.576 56.100 0.381 0.000 0.960 20 R CB -0.147 30.312 30.300 0.265 0.000 0.855 20 R HN 0.496 nan 8.270 nan 0.000 0.432 21 F N 2.907 122.952 119.950 0.158 0.000 2.623 21 F HA -0.152 4.375 4.527 0.000 0.000 0.383 21 F C 0.379 176.263 175.800 0.139 0.000 1.077 21 F CA 0.645 58.723 58.000 0.130 0.000 1.268 21 F CB 0.286 39.360 39.000 0.123 0.000 1.053 21 F HN 0.238 nan 8.300 nan 0.000 0.571 22 N N 2.806 121.419 118.700 -0.146 0.000 2.758 22 N HA -0.265 4.475 4.740 0.000 0.000 0.248 22 N C 1.186 176.774 175.510 0.130 0.000 1.076 22 N CA 1.200 54.264 53.050 0.023 0.000 0.696 22 N CB -1.343 37.248 38.487 0.174 0.000 0.979 22 N HN 0.877 nan 8.380 nan 0.000 0.550 23 E N -0.580 119.687 120.200 0.112 0.000 2.209 23 E HA -0.186 4.164 4.350 0.000 0.000 0.196 23 E C 1.554 178.245 176.600 0.152 0.000 0.993 23 E CA 0.836 57.330 56.400 0.157 0.000 0.819 23 E CB -0.150 29.604 29.700 0.091 0.000 0.745 23 E HN 0.505 nan 8.360 nan 0.000 0.477 24 F N 0.659 120.616 119.950 0.011 0.000 2.192 24 F HA -0.245 4.282 4.527 0.000 0.000 0.301 24 F C 1.778 177.597 175.800 0.032 0.000 1.079 24 F CA 1.139 59.145 58.000 0.011 0.000 1.303 24 F CB 0.187 39.180 39.000 -0.011 0.000 1.024 24 F HN 0.110 nan 8.300 nan 0.000 0.494 25 I N -0.835 119.861 120.570 0.211 0.000 2.947 25 I HA -0.100 4.070 4.170 0.000 0.000 0.263 25 I C 2.596 178.764 176.117 0.086 0.000 1.130 25 I CA 1.508 62.891 61.300 0.138 0.000 1.448 25 I CB -1.778 36.317 38.000 0.158 0.000 1.222 25 I HN 0.138 nan 8.210 nan 0.000 0.453 26 T N -1.401 113.222 114.554 0.116 0.000 2.803 26 T HA -0.173 4.177 4.350 0.000 0.000 0.269 26 T C 2.115 176.882 174.700 0.111 0.000 1.052 26 T CA 1.821 63.982 62.100 0.102 0.000 1.136 26 T CB -0.534 68.424 68.868 0.150 0.000 0.864 26 T HN 0.182 nan 8.240 nan 0.000 0.467 27 S N 1.430 117.212 115.700 0.137 0.000 2.354 27 S HA -0.155 4.315 4.470 0.000 0.000 0.219 27 S C 2.110 176.745 174.600 0.058 0.000 1.035 27 S CA 1.170 59.451 58.200 0.134 0.000 1.037 27 S CB -0.398 62.831 63.200 0.048 0.000 0.956 27 S HN 0.415 nan 8.310 nan 0.000 0.428 28 K N 0.670 121.069 120.400 -0.002 0.000 2.360 28 K HA 0.018 4.338 4.320 0.000 0.000 0.201 28 K C 1.884 178.490 176.600 0.011 0.000 1.046 28 K CA 0.425 56.705 56.287 -0.012 0.000 0.945 28 K CB -0.615 31.859 32.500 -0.044 0.000 0.750 28 K HN 0.343 nan 8.250 nan 0.000 0.464 29 L N 0.502 121.735 121.223 0.017 0.000 2.179 29 L HA -0.049 4.291 4.340 0.000 0.000 0.208 29 L C 2.004 178.870 176.870 -0.007 0.000 1.096 29 L CA 0.878 55.722 54.840 0.007 0.000 0.779 29 L CB -0.333 41.725 42.059 -0.002 0.000 0.922 29 L HN 0.034 nan 8.230 nan 0.000 0.443 30 L N -0.947 120.272 121.223 -0.007 0.000 2.095 30 L HA 0.156 4.496 4.340 0.000 0.000 0.204 30 L C 2.253 179.130 176.870 0.012 0.000 1.080 30 L CA 1.750 56.572 54.840 -0.030 0.000 0.759 30 L CB -1.180 40.848 42.059 -0.052 0.000 0.914 30 L HN 0.194 nan 8.230 nan 0.000 0.439 31 G N -1.053 107.768 108.800 0.035 0.000 2.535 31 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 31 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 31 G C 1.374 176.308 174.900 0.056 0.000 1.122 31 G CA 0.569 45.695 45.100 0.043 0.000 0.769 31 G HN 0.590 nan 8.290 nan 0.000 0.549 32 G N 0.875 109.711 108.800 0.059 0.000 2.408 32 G HA2 0.173 4.133 3.960 0.000 0.000 0.213 32 G HA3 0.173 4.133 3.960 0.000 0.000 0.213 32 G C 2.018 177.000 174.900 0.137 0.000 1.177 32 G CA 1.252 46.419 45.100 0.111 0.000 0.802 32 G HN 0.506 nan 8.290 nan 0.000 0.533 33 A N 1.042 123.893 122.820 0.052 0.000 1.849 33 A HA -0.048 4.272 4.320 0.000 0.000 0.217 33 A C 2.459 180.065 177.584 0.036 0.000 1.202 33 A CA 1.805 53.848 52.037 0.009 0.000 0.629 33 A CB -0.675 18.303 19.000 -0.037 0.000 0.834 33 A HN 0.350 nan 8.150 nan 0.000 0.447 34 L N -1.042 120.207 121.223 0.044 0.000 2.023 34 L HA -0.121 4.219 4.340 0.000 0.000 0.205 34 L C 1.971 178.893 176.870 0.088 0.000 1.073 34 L CA 1.421 56.295 54.840 0.057 0.000 0.745 34 L CB -1.051 41.037 42.059 0.048 0.000 0.900 34 L HN 0.216 nan 8.230 nan 0.000 0.435 35 D N 0.392 120.850 120.400 0.097 0.000 2.354 35 D HA -0.105 4.535 4.640 0.000 0.000 0.216 35 D C 1.874 178.272 176.300 0.162 0.000 0.970 35 D CA 1.321 55.383 54.000 0.103 0.000 0.905 35 D CB 0.052 40.898 40.800 0.076 0.000 0.903 35 D HN 0.451 nan 8.370 nan 0.000 0.508 36 G N -0.661 108.285 108.800 0.243 0.000 2.833 36 G HA2 -0.011 3.949 3.960 0.000 0.000 0.214 36 G HA3 -0.011 3.949 3.960 0.000 0.000 0.214 36 G C 1.274 176.319 174.900 0.241 0.000 1.075 36 G CA -0.174 45.164 45.100 0.396 0.000 0.799 36 G HN 0.154 nan 8.290 nan 0.000 0.541 37 L N 0.691 121.982 121.223 0.113 0.000 2.162 37 L HA 0.358 4.698 4.340 0.000 0.000 0.205 37 L C 2.485 179.420 176.870 0.109 0.000 1.086 37 L CA 1.583 56.455 54.840 0.054 0.000 0.778 37 L CB -0.262 41.806 42.059 0.015 0.000 0.928 37 L HN 0.031 nan 8.230 nan 0.000 0.446 38 K N -0.655 119.810 120.400 0.109 0.000 2.007 38 K HA -0.057 4.263 4.320 0.000 0.000 0.206 38 K C 1.956 178.618 176.600 0.103 0.000 1.047 38 K CA 1.230 57.573 56.287 0.094 0.000 0.937 38 K CB -0.188 32.357 32.500 0.076 0.000 0.718 38 K HN 0.229 nan 8.250 nan 0.000 0.438 39 R N 0.235 120.805 120.500 0.117 0.000 2.357 39 R HA -0.067 4.273 4.340 0.000 0.000 0.202 39 R C 1.010 177.319 176.300 0.015 0.000 1.047 39 R CA 0.748 56.889 56.100 0.069 0.000 1.034 39 R CB -0.166 30.176 30.300 0.070 0.000 0.875 39 R HN 0.330 nan 8.270 nan 0.000 0.473 40 H N -1.460 117.639 119.070 0.048 0.000 2.551 40 H HA 0.146 4.702 4.556 0.000 0.000 0.271 40 H C 1.251 176.604 175.328 0.042 0.000 0.984 40 H CA 0.757 56.825 56.048 0.033 0.000 1.164 40 H CB 1.069 30.832 29.762 0.001 0.000 1.437 40 H HN 0.411 nan 8.280 nan 0.000 0.550 41 G N -0.444 108.431 108.800 0.126 0.000 2.541 41 G HA2 -0.264 3.696 3.960 0.000 0.000 0.201 41 G HA3 -0.264 3.696 3.960 0.000 0.000 0.201 41 G C 0.059 175.015 174.900 0.092 0.000 1.026 41 G CA -0.066 45.094 45.100 0.099 0.000 0.687 41 G HN 0.159 nan 8.290 nan 0.000 0.492 42 V N 2.068 122.045 119.914 0.104 0.000 2.720 42 V HA 0.315 4.435 4.120 0.000 0.000 0.307 42 V C 0.932 177.064 176.094 0.065 0.000 1.071 42 V CA 0.740 63.089 62.300 0.082 0.000 1.199 42 V CB 1.244 33.113 31.823 0.078 0.000 0.900 42 V HN 0.505 nan 8.190 nan 0.000 0.494 43 E N 3.311 123.542 120.200 0.052 0.000 2.344 43 E HA 0.066 4.416 4.350 0.000 0.000 0.270 43 E C 1.273 177.898 176.600 0.043 0.000 1.021 43 E CA 0.122 56.547 56.400 0.042 0.000 0.887 43 E CB 0.756 30.475 29.700 0.032 0.000 0.997 43 E HN 0.801 nan 8.360 nan 0.000 0.429 44 E N 2.828 123.053 120.200 0.042 0.000 2.401 44 E HA -0.208 4.142 4.350 0.000 0.000 0.199 44 E C 0.392 177.017 176.600 0.043 0.000 1.023 44 E CA 0.864 57.291 56.400 0.045 0.000 0.859 44 E CB 0.027 29.753 29.700 0.043 0.000 0.780 44 E HN 0.321 nan 8.360 nan 0.000 0.523 45 N N 0.776 119.497 118.700 0.035 0.000 2.373 45 N HA -0.020 4.720 4.740 0.000 0.000 0.181 45 N C 0.037 175.563 175.510 0.028 0.000 1.082 45 N CA 0.496 53.564 53.050 0.031 0.000 0.885 45 N CB 0.416 38.916 38.487 0.022 0.000 0.977 45 N HN 0.158 nan 8.380 nan 0.000 0.462 46 D N 0.177 120.596 120.400 0.031 0.000 2.370 46 D HA 0.200 4.840 4.640 0.000 0.000 0.230 46 D C -0.154 176.184 176.300 0.063 0.000 1.143 46 D CA 0.148 54.164 54.000 0.025 0.000 0.834 46 D CB 0.559 41.371 40.800 0.020 0.000 0.944 46 D HN 0.246 nan 8.370 nan 0.000 0.504 47 I N 0.998 121.614 120.570 0.076 0.000 2.410 47 I HA 0.189 4.359 4.170 0.000 0.000 0.286 47 I C -0.380 175.806 176.117 0.116 0.000 1.009 47 I CA -0.680 60.680 61.300 0.099 0.000 1.111 47 I CB 1.843 39.882 38.000 0.065 0.000 1.262 47 I HN -0.360 nan 8.210 nan 0.000 0.443 48 D N 5.718 126.228 120.400 0.182 0.000 2.252 48 D HA 0.530 5.170 4.640 0.000 0.000 0.245 48 D C -0.671 175.647 176.300 0.031 0.000 1.009 48 D CA -0.235 53.861 54.000 0.160 0.000 0.870 48 D CB 3.153 44.154 40.800 0.335 0.000 1.251 48 D HN 0.038 nan 8.370 nan 0.000 0.460 49 V N 0.763 120.680 119.914 0.005 0.000 2.604 49 V HA 0.705 4.825 4.120 0.000 0.000 0.305 49 V C -0.246 175.788 176.094 -0.100 0.000 1.043 49 V CA -0.864 61.369 62.300 -0.111 0.000 0.888 49 V CB 1.717 33.468 31.823 -0.119 0.000 0.995 49 V HN 0.687 nan 8.190 nan 0.000 0.429 50 A N 4.075 126.772 122.820 -0.204 0.000 2.323 50 A HA 0.646 4.966 4.320 0.000 0.000 0.305 50 A C -1.233 176.265 177.584 -0.144 0.000 1.275 50 A CA -0.471 51.506 52.037 -0.099 0.000 0.804 50 A CB 0.294 19.243 19.000 -0.085 0.000 1.152 50 A HN 0.820 nan 8.150 nan 0.000 0.487 51 W N 2.878 124.188 121.300 0.015 0.000 2.388 51 W HA 0.441 5.102 4.660 0.000 0.000 0.308 51 W C 0.437 176.976 176.519 0.034 0.000 1.263 51 W CA -0.077 57.284 57.345 0.025 0.000 1.286 51 W CB 1.355 30.832 29.460 0.029 0.000 1.294 51 W HN 0.647 nan 8.180 nan 0.000 0.493 52 V N 3.027 123.082 119.914 0.235 0.000 2.769 52 V HA 0.547 4.667 4.120 0.000 0.000 0.312 52 V C -2.016 174.208 176.094 0.216 0.000 1.058 52 V CA -2.623 59.785 62.300 0.179 0.000 0.952 52 V CB 1.692 33.579 31.823 0.107 0.000 1.019 52 V HN 0.274 nan 8.190 nan 0.000 0.445 53 P HA 0.083 nan 4.420 nan 0.000 0.205 53 P C 0.685 178.115 177.300 0.218 0.000 1.181 53 P CA 1.863 65.075 63.100 0.185 0.000 0.933 53 P CB -0.177 31.605 31.700 0.137 0.000 0.775 54 G N -2.674 106.229 108.800 0.173 0.000 2.537 54 G HA2 0.450 4.411 3.960 0.000 0.000 0.323 54 G HA3 0.450 4.411 3.960 0.000 0.000 0.323 54 G C 0.748 175.742 174.900 0.155 0.000 1.207 54 G CA 0.056 45.251 45.100 0.157 0.000 0.976 54 G HN 0.217 nan 8.290 nan 0.000 0.487 55 A N -0.120 122.780 122.820 0.134 0.000 2.076 55 A HA -0.015 4.305 4.320 0.000 0.000 0.220 55 A C 1.882 179.525 177.584 0.098 0.000 1.160 55 A CA 1.395 53.490 52.037 0.097 0.000 0.653 55 A CB -0.485 18.556 19.000 0.070 0.000 0.801 55 A HN 0.656 nan 8.150 nan 0.000 0.455 56 F N 0.985 120.932 119.950 -0.006 0.000 2.293 56 F HA -0.089 4.438 4.527 0.000 0.000 0.300 56 F C 1.806 177.607 175.800 0.003 0.000 1.086 56 F CA 1.670 59.662 58.000 -0.012 0.000 1.375 56 F CB 0.201 39.187 39.000 -0.024 0.000 1.045 56 F HN 0.268 nan 8.300 nan 0.000 0.516 57 E N 0.068 120.416 120.200 0.247 0.000 2.489 57 E HA -0.000 4.350 4.350 0.000 0.000 0.193 57 E C 2.360 179.006 176.600 0.076 0.000 1.057 57 E CA 0.313 56.818 56.400 0.174 0.000 0.866 57 E CB -0.247 29.545 29.700 0.153 0.000 0.916 57 E HN 0.488 nan 8.360 nan 0.000 0.500 58 I N 1.704 122.298 120.570 0.040 0.000 2.142 58 I HA -0.202 3.968 4.170 0.000 0.000 0.240 58 I C -0.623 175.482 176.117 -0.019 0.000 1.078 58 I CA 1.218 62.520 61.300 0.003 0.000 1.343 58 I CB -1.489 36.510 38.000 -0.003 0.000 1.046 58 I HN 0.042 nan 8.210 nan 0.000 0.405 59 P HA -0.223 nan 4.420 nan 0.000 0.216 59 P C 1.784 179.066 177.300 -0.031 0.000 1.154 59 P CA 1.367 64.434 63.100 -0.055 0.000 0.865 59 P CB -0.017 31.618 31.700 -0.108 0.000 0.789 60 L N -0.871 120.346 121.223 -0.010 0.000 2.005 60 L HA -0.104 4.236 4.340 0.000 0.000 0.207 60 L C 2.197 179.068 176.870 0.001 0.000 1.072 60 L CA 1.874 56.718 54.840 0.007 0.000 0.744 60 L CB -1.161 40.918 42.059 0.034 0.000 0.895 60 L HN -0.105 nan 8.230 nan 0.000 0.433 61 I N -0.712 119.858 120.570 0.001 0.000 2.617 61 I HA -0.135 4.035 4.170 0.000 0.000 0.256 61 I C 2.447 178.537 176.117 -0.045 0.000 1.167 61 I CA 0.806 62.099 61.300 -0.012 0.000 1.469 61 I CB -0.557 37.441 38.000 -0.003 0.000 1.098 61 I HN 0.316 nan 8.210 nan 0.000 0.436 62 A N 1.116 123.905 122.820 -0.051 0.000 2.019 62 A HA -0.243 4.077 4.320 0.000 0.000 0.219 62 A C 2.376 179.925 177.584 -0.058 0.000 1.164 62 A CA 1.730 53.724 52.037 -0.072 0.000 0.644 62 A CB -0.398 18.569 19.000 -0.055 0.000 0.805 62 A HN 0.372 nan 8.150 nan 0.000 0.449 63 K N -0.061 120.318 120.400 -0.034 0.000 1.980 63 K HA -0.117 4.203 4.320 0.000 0.000 0.208 63 K C 1.950 178.544 176.600 -0.010 0.000 1.043 63 K CA 1.409 57.684 56.287 -0.019 0.000 0.938 63 K CB -0.287 32.205 32.500 -0.012 0.000 0.724 63 K HN 0.307 nan 8.250 nan 0.000 0.438 64 K N 0.268 120.665 120.400 -0.004 0.000 2.144 64 K HA -0.236 4.084 4.320 0.000 0.000 0.209 64 K C 2.195 178.808 176.600 0.021 0.000 1.047 64 K CA 2.141 58.435 56.287 0.012 0.000 0.927 64 K CB -0.147 32.362 32.500 0.016 0.000 0.716 64 K HN 0.332 nan 8.250 nan 0.000 0.454 65 M N -0.319 119.264 119.600 -0.028 0.000 2.191 65 M HA -0.046 4.434 4.480 0.000 0.000 0.262 65 M C 1.913 178.203 176.300 -0.016 0.000 1.083 65 M CA 1.320 56.569 55.300 -0.085 0.000 1.154 65 M CB 0.062 32.476 32.600 -0.309 0.000 1.344 65 M HN 0.115 nan 8.290 nan 0.000 0.431 66 A N -0.372 122.419 122.820 -0.048 0.000 2.248 66 A HA -0.103 4.217 4.320 0.000 0.000 0.210 66 A C 1.470 179.094 177.584 0.066 0.000 1.174 66 A CA 1.438 53.488 52.037 0.021 0.000 0.750 66 A CB -1.054 17.939 19.000 -0.011 0.000 0.780 66 A HN 0.749 nan 8.150 nan 0.000 0.478 67 N N -1.868 116.871 118.700 0.065 0.000 2.273 67 N HA -0.003 4.737 4.740 0.000 0.000 0.192 67 N C 1.585 177.136 175.510 0.068 0.000 1.132 67 N CA 0.571 53.653 53.050 0.054 0.000 0.887 67 N CB 0.265 38.771 38.487 0.031 0.000 1.048 67 N HN 0.310 nan 8.380 nan 0.000 0.490 68 S N -0.564 115.203 115.700 0.111 0.000 2.474 68 S HA 0.039 4.509 4.470 0.000 0.000 0.235 68 S C 1.480 176.119 174.600 0.065 0.000 0.997 68 S CA 1.370 59.631 58.200 0.101 0.000 0.949 68 S CB -0.386 62.911 63.200 0.162 0.000 0.766 68 S HN 0.600 nan 8.310 nan 0.000 0.517 69 G N 1.151 110.004 108.800 0.087 0.000 2.234 69 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 69 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 69 G C 0.959 175.841 174.900 -0.030 0.000 0.987 69 G CA 0.665 45.784 45.100 0.032 0.000 0.625 69 G HN 0.486 nan 8.290 nan 0.000 0.532 70 K N -0.308 120.022 120.400 -0.117 0.000 2.360 70 K HA 0.012 4.332 4.320 0.000 0.000 0.201 70 K C 0.394 176.664 176.600 -0.550 0.000 1.046 70 K CA 0.893 56.929 56.287 -0.417 0.000 0.945 70 K CB -0.126 31.949 32.500 -0.708 0.000 0.750 70 K HN 0.592 nan 8.250 nan 0.000 0.464 71 Y N -0.005 120.292 120.300 -0.004 0.000 2.377 71 Y HA 0.155 4.705 4.550 0.000 0.000 0.339 71 Y C 1.129 177.029 175.900 -0.000 0.000 1.011 71 Y CA -0.962 57.136 58.100 -0.003 0.000 1.093 71 Y CB 1.435 39.892 38.460 -0.005 0.000 1.201 71 Y HN -0.175 nan 8.280 nan 0.000 0.455 72 D N 1.525 122.001 120.400 0.127 0.000 2.323 72 D HA 0.235 4.875 4.640 0.000 0.000 0.209 72 D C -0.113 176.236 176.300 0.083 0.000 0.973 72 D CA 0.764 54.809 54.000 0.076 0.000 0.874 72 D CB 0.447 41.266 40.800 0.032 0.000 0.930 72 D HN 0.650 nan 8.370 nan 0.000 0.521 73 A N -0.824 122.058 122.820 0.102 0.000 2.597 73 A HA 0.521 4.841 4.320 0.000 0.000 0.292 73 A C -1.644 175.962 177.584 0.037 0.000 1.057 73 A CA -0.577 51.497 52.037 0.061 0.000 0.674 73 A CB 1.288 20.310 19.000 0.037 0.000 1.278 73 A HN -0.130 nan 8.150 nan 0.000 0.416 74 V N 1.582 121.490 119.914 -0.011 0.000 2.604 74 V HA 0.543 4.663 4.120 0.000 0.000 0.305 74 V C -0.686 175.368 176.094 -0.067 0.000 1.043 74 V CA -0.306 61.950 62.300 -0.073 0.000 0.888 74 V CB 1.687 33.444 31.823 -0.108 0.000 0.995 74 V HN 0.673 nan 8.190 nan 0.000 0.429 75 I N 3.983 124.497 120.570 -0.094 0.000 2.355 75 I HA 0.372 4.542 4.170 0.000 0.000 0.288 75 I C 0.286 176.333 176.117 -0.117 0.000 0.999 75 I CA -0.391 60.854 61.300 -0.092 0.000 1.163 75 I CB 1.969 39.913 38.000 -0.095 0.000 1.316 75 I HN 0.670 nan 8.210 nan 0.000 0.454 76 T N 4.819 119.313 114.554 -0.100 0.000 2.728 76 T HA 0.627 4.977 4.350 0.000 0.000 0.296 76 T C -0.461 174.137 174.700 -0.170 0.000 0.940 76 T CA -0.607 61.424 62.100 -0.114 0.000 1.013 76 T CB 0.822 69.665 68.868 -0.042 0.000 0.912 76 T HN 0.143 nan 8.240 nan 0.000 0.484 77 L N 2.857 123.976 121.223 -0.173 0.000 2.330 77 L HA 0.985 5.326 4.340 0.000 0.000 0.271 77 L C 0.704 177.492 176.870 -0.136 0.000 1.013 77 L CA 0.021 54.757 54.840 -0.173 0.000 0.816 77 L CB 1.588 43.546 42.059 -0.170 0.000 1.287 77 L HN 1.186 nan 8.230 nan 0.000 0.435 78 G N 0.078 108.816 108.800 -0.103 0.000 2.316 78 G HA2 0.484 4.444 3.960 0.000 0.000 0.296 78 G HA3 0.484 4.444 3.960 0.000 0.000 0.296 78 G C -1.654 173.247 174.900 0.001 0.000 1.399 78 G CA -0.520 44.566 45.100 -0.023 0.000 0.833 78 G HN 0.484 nan 8.290 nan 0.000 0.565 79 T N -0.365 114.238 114.554 0.082 0.000 2.952 79 T HA 0.650 5.000 4.350 0.000 0.000 0.305 79 T C -0.962 173.840 174.700 0.170 0.000 1.064 79 T CA -0.433 61.732 62.100 0.110 0.000 1.008 79 T CB 1.939 70.888 68.868 0.134 0.000 1.078 79 T HN 0.917 nan 8.240 nan 0.000 0.459 80 V N 4.317 124.325 119.914 0.156 0.000 2.577 80 V HA 0.597 4.717 4.120 0.000 0.000 0.303 80 V C -0.688 175.603 176.094 0.329 0.000 1.042 80 V CA -0.773 61.645 62.300 0.196 0.000 0.872 80 V CB 1.700 33.537 31.823 0.023 0.000 0.998 80 V HN 0.783 nan 8.190 nan 0.000 0.423 81 I N 3.636 124.438 120.570 0.388 0.000 2.569 81 I HA 0.537 4.707 4.170 0.000 0.000 0.296 81 I C 0.336 176.636 176.117 0.304 0.000 1.028 81 I CA -0.973 60.528 61.300 0.335 0.000 1.082 81 I CB 1.845 39.965 38.000 0.200 0.000 1.264 81 I HN 0.431 nan 8.210 nan 0.000 0.429 82 R N 3.022 123.463 120.500 -0.099 0.000 2.494 82 R HA 0.086 4.426 4.340 0.000 0.000 0.291 82 R C 0.221 176.485 176.300 -0.061 0.000 0.953 82 R CA 0.238 56.098 56.100 -0.400 0.000 1.098 82 R CB 0.336 30.316 30.300 -0.533 0.000 0.911 82 R HN 0.942 nan 8.270 nan 0.000 0.407 83 G N 0.815 109.629 108.800 0.022 0.000 2.702 83 G HA2 0.419 4.379 3.960 0.000 0.000 0.254 83 G HA3 0.419 4.379 3.960 0.000 0.000 0.254 83 G C 0.351 175.263 174.900 0.020 0.000 1.380 83 G CA 0.221 45.358 45.100 0.061 0.000 1.042 83 G HN 0.559 nan 8.290 nan 0.000 0.557 84 A N -1.248 121.593 122.820 0.035 0.000 2.178 84 A HA 0.383 4.703 4.320 0.000 0.000 0.211 84 A C 1.471 179.078 177.584 0.039 0.000 1.157 84 A CA 1.591 53.641 52.037 0.022 0.000 0.780 84 A CB -0.606 18.406 19.000 0.020 0.000 0.828 84 A HN 0.974 nan 8.150 nan 0.000 0.476 85 T N -4.193 110.405 114.554 0.073 0.000 2.949 85 T HA 0.394 4.744 4.350 0.000 0.000 0.287 85 T C 0.878 175.659 174.700 0.134 0.000 1.034 85 T CA 0.308 62.471 62.100 0.105 0.000 1.018 85 T CB 1.099 70.045 68.868 0.129 0.000 1.135 85 T HN 0.276 nan 8.240 nan 0.000 0.532 86 T N -2.300 112.340 114.554 0.142 0.000 3.160 86 T HA -0.021 4.330 4.350 0.000 0.000 0.257 86 T C 1.450 176.204 174.700 0.090 0.000 1.147 86 T CA 0.890 63.034 62.100 0.073 0.000 1.064 86 T CB -0.921 67.977 68.868 0.050 0.000 0.949 86 T HN 0.853 nan 8.240 nan 0.000 0.526 87 H N 0.740 119.910 119.070 0.166 0.000 2.319 87 H HA -0.199 4.357 4.556 0.000 0.000 0.297 87 H C 1.820 177.242 175.328 0.157 0.000 1.097 87 H CA 2.189 58.368 56.048 0.219 0.000 1.285 87 H CB -0.683 29.165 29.762 0.143 0.000 1.368 87 H HN 0.580 nan 8.280 nan 0.000 0.495 88 Y N 0.984 121.322 120.300 0.063 0.000 2.228 88 Y HA -0.288 4.262 4.550 0.000 0.000 0.285 88 Y C 1.654 177.494 175.900 -0.099 0.000 1.178 88 Y CA 1.934 60.034 58.100 -0.000 0.000 1.202 88 Y CB -0.158 38.322 38.460 0.034 0.000 0.974 88 Y HN 0.344 nan 8.280 nan 0.000 0.527 89 D N -0.592 119.746 120.400 -0.103 0.000 2.103 89 D HA -0.166 4.474 4.640 0.000 0.000 0.199 89 D C 1.844 177.934 176.300 -0.351 0.000 0.978 89 D CA 1.587 55.413 54.000 -0.289 0.000 0.829 89 D CB -0.696 39.870 40.800 -0.389 0.000 0.981 89 D HN 0.464 nan 8.370 nan 0.000 0.464 90 Y N 0.943 121.193 120.300 -0.083 0.000 2.352 90 Y HA -0.081 4.469 4.550 0.000 0.000 0.292 90 Y C 2.432 178.289 175.900 -0.072 0.000 1.136 90 Y CA 0.123 58.183 58.100 -0.066 0.000 1.227 90 Y CB -0.758 37.681 38.460 -0.036 0.000 0.991 90 Y HN -0.167 nan 8.280 nan 0.000 0.545 91 V N -1.629 118.258 119.914 -0.046 0.000 2.256 91 V HA -0.269 3.851 4.120 0.000 0.000 0.240 91 V C 2.413 178.423 176.094 -0.140 0.000 1.036 91 V CA 1.559 63.846 62.300 -0.022 0.000 1.008 91 V CB -1.031 30.738 31.823 -0.090 0.000 0.648 91 V HN 0.477 nan 8.190 nan 0.000 0.453 92 C N 0.305 119.447 119.300 -0.263 0.000 2.376 92 C HA -0.251 4.209 4.460 0.000 0.000 0.275 92 C C 2.734 177.628 174.990 -0.159 0.000 1.200 92 C CA 1.964 60.838 59.018 -0.240 0.000 1.756 92 C CB -1.678 25.807 27.740 -0.425 0.000 2.050 92 C HN 0.750 nan 8.230 nan 0.000 0.460 93 N N 0.404 119.006 118.700 -0.163 0.000 2.007 93 N HA -0.194 4.546 4.740 0.000 0.000 0.197 93 N C 1.615 177.025 175.510 -0.166 0.000 1.050 93 N CA 1.596 54.565 53.050 -0.135 0.000 0.856 93 N CB -0.224 38.216 38.487 -0.078 0.000 1.050 93 N HN 0.488 nan 8.380 nan 0.000 0.423 94 E N 0.462 120.553 120.200 -0.182 0.000 2.209 94 E HA -0.116 4.234 4.350 0.000 0.000 0.196 94 E C 2.187 178.589 176.600 -0.331 0.000 0.993 94 E CA 0.457 56.684 56.400 -0.289 0.000 0.819 94 E CB -0.301 29.120 29.700 -0.464 0.000 0.745 94 E HN 0.324 nan 8.360 nan 0.000 0.477 95 V N 1.584 121.337 119.914 -0.268 0.000 2.229 95 V HA -0.239 3.881 4.120 0.000 0.000 0.243 95 V C 2.468 178.479 176.094 -0.138 0.000 1.042 95 V CA 1.971 64.186 62.300 -0.143 0.000 1.000 95 V CB -0.963 30.870 31.823 0.016 0.000 0.637 95 V HN 0.274 nan 8.190 nan 0.000 0.446 96 A N -0.467 122.189 122.820 -0.273 0.000 1.933 96 A HA -0.278 4.042 4.320 0.000 0.000 0.218 96 A C 2.326 179.639 177.584 -0.451 0.000 1.175 96 A CA 2.260 53.849 52.037 -0.747 0.000 0.628 96 A CB -0.527 17.987 19.000 -0.811 0.000 0.814 96 A HN 0.544 nan 8.150 nan 0.000 0.444 97 K N -0.703 119.523 120.400 -0.290 0.000 2.057 97 K HA -0.097 4.223 4.320 0.000 0.000 0.207 97 K C 2.042 178.532 176.600 -0.182 0.000 1.049 97 K CA 1.383 57.544 56.287 -0.210 0.000 0.931 97 K CB -0.479 31.921 32.500 -0.167 0.000 0.714 97 K HN 0.390 nan 8.250 nan 0.000 0.440 98 G N 0.379 109.068 108.800 -0.185 0.000 2.434 98 G HA2 -0.186 3.774 3.960 0.000 0.000 0.214 98 G HA3 -0.186 3.774 3.960 0.000 0.000 0.214 98 G C 1.478 176.310 174.900 -0.113 0.000 1.202 98 G CA 0.820 45.835 45.100 -0.142 0.000 0.788 98 G HN 0.182 nan 8.290 nan 0.000 0.539 99 V N 1.643 121.492 119.914 -0.107 0.000 2.392 99 V HA -0.158 3.962 4.120 0.000 0.000 0.249 99 V C 3.229 179.274 176.094 -0.082 0.000 1.059 99 V CA 2.181 64.449 62.300 -0.052 0.000 1.051 99 V CB -0.859 31.007 31.823 0.071 0.000 0.658 99 V HN 0.506 nan 8.190 nan 0.000 0.455 100 A N -0.411 122.315 122.820 -0.156 0.000 1.835 100 A HA -0.127 4.193 4.320 0.000 0.000 0.213 100 A C 2.454 179.980 177.584 -0.097 0.000 1.210 100 A CA 1.733 53.687 52.037 -0.137 0.000 0.605 100 A CB -0.823 18.060 19.000 -0.196 0.000 0.860 100 A HN 0.470 nan 8.150 nan 0.000 0.447 101 S N -0.087 115.551 115.700 -0.103 0.000 2.419 101 S HA -0.026 4.444 4.470 0.000 0.000 0.235 101 S C 0.879 175.444 174.600 -0.058 0.000 1.019 101 S CA 0.790 58.944 58.200 -0.076 0.000 0.982 101 S CB -0.156 62.997 63.200 -0.078 0.000 0.789 101 S HN 0.318 nan 8.310 nan 0.000 0.490 102 L N 1.359 122.547 121.223 -0.059 0.000 3.036 102 L HA 0.375 4.715 4.340 0.000 0.000 0.237 102 L C 1.180 178.032 176.870 -0.031 0.000 1.319 102 L CA 0.393 55.208 54.840 -0.041 0.000 1.112 102 L CB -0.396 41.637 42.059 -0.043 0.000 1.480 102 L HN 0.221 nan 8.230 nan 0.000 0.506 103 S N -1.188 114.493 115.700 -0.031 0.000 2.687 103 S HA 0.249 4.719 4.470 0.000 0.000 0.247 103 S C 1.453 176.045 174.600 -0.013 0.000 1.050 103 S CA -0.168 58.020 58.200 -0.019 0.000 1.063 103 S CB 0.554 63.740 63.200 -0.022 0.000 1.039 103 S HN 0.397 nan 8.310 nan 0.000 0.580 104 L N 0.860 122.071 121.223 -0.020 0.000 2.357 104 L HA 0.275 4.615 4.340 0.000 0.000 0.211 104 L C 2.464 179.331 176.870 -0.005 0.000 1.075 104 L CA 0.381 55.211 54.840 -0.015 0.000 0.830 104 L CB -0.285 41.758 42.059 -0.026 0.000 0.996 104 L HN 0.233 nan 8.230 nan 0.000 0.467 105 Q N -0.575 119.220 119.800 -0.009 0.000 2.172 105 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 105 Q C 2.189 178.193 176.000 0.006 0.000 0.964 105 Q CA 1.939 57.740 55.803 -0.004 0.000 0.855 105 Q CB -0.044 28.688 28.738 -0.010 0.000 0.918 105 Q HN 0.445 nan 8.270 nan 0.000 0.444 106 T N -0.972 113.587 114.554 0.009 0.000 3.040 106 T HA -0.057 4.293 4.350 0.000 0.000 0.252 106 T C 0.683 175.405 174.700 0.037 0.000 1.064 106 T CA 1.027 63.139 62.100 0.020 0.000 1.110 106 T CB 0.116 68.995 68.868 0.018 0.000 0.921 106 T HN 0.358 nan 8.240 nan 0.000 0.480 107 D N -0.299 120.125 120.400 0.039 0.000 3.077 107 D HA -0.148 4.492 4.640 0.000 0.000 0.212 107 D C -0.448 175.902 176.300 0.083 0.000 1.125 107 D CA 0.556 54.595 54.000 0.065 0.000 0.970 107 D CB -1.939 38.923 40.800 0.104 0.000 1.110 107 D HN 0.511 nan 8.370 nan 0.000 0.419 108 I N 0.450 121.057 120.570 0.062 0.000 2.353 108 I HA 0.319 4.489 4.170 0.000 0.000 0.293 108 I C -1.737 174.406 176.117 0.042 0.000 0.992 108 I CA -1.699 59.641 61.300 0.067 0.000 1.268 108 I CB 1.047 39.086 38.000 0.065 0.000 1.387 108 I HN -0.169 nan 8.210 nan 0.000 0.478 109 P HA 0.039 nan 4.420 nan 0.000 0.263 109 P C -0.549 176.758 177.300 0.012 0.000 1.195 109 P CA 0.260 63.372 63.100 0.021 0.000 0.762 109 P CB 0.494 32.206 31.700 0.020 0.000 0.799 110 V N 6.405 126.323 119.914 0.007 0.000 2.289 110 V HA 0.186 4.306 4.120 0.000 0.000 0.272 110 V C 0.473 176.582 176.094 0.024 0.000 1.026 110 V CA -0.747 61.556 62.300 0.004 0.000 0.807 110 V CB 0.620 32.443 31.823 -0.001 0.000 1.044 110 V HN 0.360 nan 8.190 nan 0.000 0.443 111 I N 3.898 124.477 120.570 0.015 0.000 2.648 111 I HA 0.115 4.285 4.170 0.000 0.000 0.284 111 I C -0.016 176.147 176.117 0.077 0.000 1.153 111 I CA 0.221 61.540 61.300 0.032 0.000 1.426 111 I CB 0.240 38.233 38.000 -0.012 0.000 1.381 111 I HN 0.529 nan 8.210 nan 0.000 0.571 112 F N 6.251 126.170 119.950 -0.052 0.000 2.335 112 F HA 0.581 5.108 4.527 0.000 0.000 0.365 112 F C 0.820 176.593 175.800 -0.044 0.000 1.122 112 F CA -0.751 57.218 58.000 -0.052 0.000 1.151 112 F CB 0.515 39.484 39.000 -0.051 0.000 1.282 112 F HN 0.436 nan 8.300 nan 0.000 0.513 113 G N 5.733 114.252 108.800 -0.469 0.000 4.644 113 G HA2 0.416 4.376 3.960 0.000 0.000 0.307 113 G HA3 0.416 4.376 3.960 0.000 0.000 0.307 113 G C -1.178 173.411 174.900 -0.519 0.000 1.331 113 G CA -0.237 44.612 45.100 -0.418 0.000 1.059 113 G HN 0.408 nan 8.290 nan 0.000 0.590 114 V N 1.832 121.163 119.914 -0.972 0.000 2.364 114 V HA 0.307 4.427 4.120 0.000 0.000 0.272 114 V C 0.524 176.387 176.094 -0.385 0.000 1.036 114 V CA -0.682 61.248 62.300 -0.618 0.000 0.880 114 V CB 1.400 32.880 31.823 -0.571 0.000 0.991 114 V HN 0.298 nan 8.190 nan 0.000 0.460 115 L N 4.351 125.475 121.223 -0.165 0.000 2.453 115 L HA 0.303 4.643 4.340 0.000 0.000 0.272 115 L C 0.696 177.578 176.870 0.020 0.000 1.182 115 L CA 0.497 55.309 54.840 -0.047 0.000 0.858 115 L CB 1.086 43.148 42.059 0.005 0.000 1.120 115 L HN 0.763 nan 8.230 nan 0.000 0.474 116 T N 1.831 116.428 114.554 0.072 0.000 3.133 116 T HA 0.384 4.734 4.350 0.000 0.000 0.368 116 T C -0.208 174.627 174.700 0.225 0.000 1.190 116 T CA -0.527 61.658 62.100 0.141 0.000 1.282 116 T CB 0.247 69.175 68.868 0.100 0.000 1.042 116 T HN 0.779 nan 8.240 nan 0.000 0.536 117 T N 1.054 115.756 114.554 0.248 0.000 2.905 117 T HA 0.621 4.971 4.350 0.000 0.000 0.283 117 T C 0.600 175.367 174.700 0.111 0.000 1.031 117 T CA -0.699 61.500 62.100 0.164 0.000 1.002 117 T CB 1.836 70.768 68.868 0.108 0.000 1.200 117 T HN 0.274 nan 8.240 nan 0.000 0.560 118 E N 0.087 120.299 120.200 0.019 0.000 2.330 118 E HA 0.188 4.538 4.350 0.000 0.000 0.200 118 E C 0.219 176.796 176.600 -0.038 0.000 0.922 118 E CA 0.539 56.895 56.400 -0.073 0.000 0.935 118 E CB 0.606 30.265 29.700 -0.069 0.000 0.917 118 E HN 0.725 nan 8.360 nan 0.000 0.491 119 T N 0.648 115.203 114.554 0.003 0.000 2.908 119 T HA 0.408 4.758 4.350 0.000 0.000 0.290 119 T C 1.453 176.171 174.700 0.030 0.000 1.034 119 T CA -0.626 61.479 62.100 0.008 0.000 1.010 119 T CB 1.830 70.701 68.868 0.005 0.000 1.068 119 T HN -0.132 nan 8.240 nan 0.000 0.481 120 I N 0.722 121.305 120.570 0.022 0.000 2.361 120 I HA -0.156 4.014 4.170 0.000 0.000 0.251 120 I C 2.639 178.779 176.117 0.039 0.000 1.133 120 I CA 1.471 62.788 61.300 0.028 0.000 1.413 120 I CB -0.107 37.886 38.000 -0.013 0.000 1.073 120 I HN 0.819 nan 8.210 nan 0.000 0.424 121 E N 0.895 121.111 120.200 0.027 0.000 2.072 121 E HA -0.261 4.089 4.350 0.000 0.000 0.191 121 E C 2.160 178.784 176.600 0.040 0.000 0.985 121 E CA 1.156 57.575 56.400 0.032 0.000 0.801 121 E CB 0.055 29.766 29.700 0.019 0.000 0.750 121 E HN 0.529 nan 8.360 nan 0.000 0.452 122 Q N -0.137 119.685 119.800 0.038 0.000 2.170 122 Q HA -0.145 4.195 4.340 0.000 0.000 0.203 122 Q C 2.169 178.201 176.000 0.053 0.000 0.976 122 Q CA 1.154 56.982 55.803 0.041 0.000 0.858 122 Q CB -0.114 28.648 28.738 0.039 0.000 0.907 122 Q HN 0.317 nan 8.270 nan 0.000 0.433 123 A N 1.189 124.048 122.820 0.065 0.000 1.877 123 A HA -0.177 4.143 4.320 0.000 0.000 0.216 123 A C 2.043 179.673 177.584 0.075 0.000 1.186 123 A CA 1.164 53.248 52.037 0.077 0.000 0.620 123 A CB -0.630 18.430 19.000 0.099 0.000 0.822 123 A HN 0.300 nan 8.150 nan 0.000 0.443 124 I N -0.331 120.288 120.570 0.083 0.000 2.286 124 I HA -0.268 3.902 4.170 0.000 0.000 0.248 124 I C 2.411 178.560 176.117 0.054 0.000 1.115 124 I CA 1.581 62.930 61.300 0.082 0.000 1.392 124 I CB -0.633 37.425 38.000 0.097 0.000 1.065 124 I HN 0.445 nan 8.210 nan 0.000 0.418 125 E N 0.919 121.147 120.200 0.045 0.000 2.118 125 E HA -0.218 4.132 4.350 0.000 0.000 0.195 125 E C 1.759 178.377 176.600 0.030 0.000 0.992 125 E CA 1.139 57.559 56.400 0.033 0.000 0.804 125 E CB -0.105 29.613 29.700 0.030 0.000 0.741 125 E HN 0.479 nan 8.360 nan 0.000 0.458 126 R N -0.422 120.099 120.500 0.035 0.000 2.466 126 R HA 0.247 4.587 4.340 0.000 0.000 0.279 126 R C 0.308 176.626 176.300 0.029 0.000 0.976 126 R CA 0.068 56.187 56.100 0.030 0.000 1.081 126 R CB 0.931 31.249 30.300 0.030 0.000 1.215 126 R HN -0.041 nan 8.270 nan 0.000 0.546 127 A N 0.152 122.991 122.820 0.031 0.000 2.749 127 A HA 0.492 4.812 4.320 0.000 0.000 0.299 127 A C 0.855 178.449 177.584 0.016 0.000 1.105 127 A CA 0.036 52.090 52.037 0.027 0.000 0.987 127 A CB 0.305 19.328 19.000 0.038 0.000 1.180 127 A HN 0.309 nan 8.150 nan 0.000 0.528 128 G N -1.031 107.776 108.800 0.011 0.000 2.175 128 G HA2 -0.144 3.816 3.960 0.000 0.000 0.182 128 G HA3 -0.144 3.816 3.960 0.000 0.000 0.182 128 G C 0.361 175.257 174.900 -0.007 0.000 1.003 128 G CA 0.338 45.434 45.100 -0.006 0.000 0.666 128 G HN 0.793 nan 8.290 nan 0.000 0.506 129 T N -0.632 113.925 114.554 0.005 0.000 2.766 129 T HA 0.524 4.874 4.350 0.000 0.000 0.245 129 T C 1.503 176.206 174.700 0.004 0.000 1.045 129 T CA 0.275 62.378 62.100 0.006 0.000 1.038 129 T CB 0.622 69.500 68.868 0.017 0.000 2.089 129 T HN 0.034 nan 8.240 nan 0.000 0.546 130 K N 1.033 121.438 120.400 0.008 0.000 2.037 130 K HA -0.298 4.022 4.320 0.000 0.000 0.229 130 K C 2.200 178.805 176.600 0.009 0.000 1.040 130 K CA 2.333 58.625 56.287 0.008 0.000 0.981 130 K CB -1.047 31.460 32.500 0.012 0.000 0.749 130 K HN 0.595 nan 8.250 nan 0.000 0.451 131 A N 0.081 122.909 122.820 0.014 0.000 2.119 131 A HA 0.195 4.515 4.320 0.000 0.000 0.217 131 A C 1.007 178.602 177.584 0.017 0.000 1.153 131 A CA 1.752 53.799 52.037 0.017 0.000 0.692 131 A CB -0.276 18.738 19.000 0.022 0.000 0.799 131 A HN 0.731 nan 8.150 nan 0.000 0.458 132 G N -1.009 107.797 108.800 0.010 0.000 2.409 132 G HA2 -0.039 3.921 3.960 0.000 0.000 0.421 132 G HA3 -0.039 3.921 3.960 0.000 0.000 0.421 132 G C -0.868 174.042 174.900 0.016 0.000 1.259 132 G CA -0.178 44.924 45.100 0.004 0.000 1.011 132 G HN 0.518 nan 8.290 nan 0.000 0.497 133 N N 0.227 118.945 118.700 0.030 0.000 2.476 133 N HA 0.376 5.116 4.740 0.000 0.000 0.257 133 N C 1.069 176.633 175.510 0.089 0.000 0.970 133 N CA -0.505 52.577 53.050 0.052 0.000 0.938 133 N CB 1.682 40.198 38.487 0.049 0.000 1.144 133 N HN 0.666 nan 8.380 nan 0.000 0.500 134 K N 2.926 123.354 120.400 0.046 0.000 2.152 134 K HA -0.030 4.290 4.320 0.000 0.000 0.206 134 K C 1.589 178.195 176.600 0.010 0.000 1.048 134 K CA 1.844 58.144 56.287 0.021 0.000 0.933 134 K CB -0.492 31.998 32.500 -0.016 0.000 0.721 134 K HN 0.641 nan 8.250 nan 0.000 0.447 135 G N -0.790 108.024 108.800 0.023 0.000 2.408 135 G HA2 -0.271 3.690 3.960 0.000 0.000 0.217 135 G HA3 -0.271 3.690 3.960 0.000 0.000 0.217 135 G C 1.511 176.435 174.900 0.039 0.000 1.150 135 G CA 0.844 45.948 45.100 0.006 0.000 0.776 135 G HN 0.467 nan 8.290 nan 0.000 0.542 136 Y N 1.412 121.696 120.300 -0.027 0.000 2.163 136 Y HA -0.025 4.525 4.550 0.000 0.000 0.288 136 Y C 2.709 178.591 175.900 -0.030 0.000 1.136 136 Y CA 2.085 60.176 58.100 -0.015 0.000 1.147 136 Y CB -0.053 38.411 38.460 0.007 0.000 0.987 136 Y HN 0.329 nan 8.280 nan 0.000 0.509 137 E N -0.307 119.929 120.200 0.061 0.000 2.204 137 E HA -0.161 4.189 4.350 0.000 0.000 0.195 137 E C 2.158 178.686 176.600 -0.119 0.000 0.990 137 E CA 1.347 57.722 56.400 -0.041 0.000 0.821 137 E CB -0.192 29.546 29.700 0.064 0.000 0.750 137 E HN 0.598 nan 8.360 nan 0.000 0.477 138 S N 0.270 115.912 115.700 -0.098 0.000 2.496 138 S HA 0.133 4.603 4.470 0.000 0.000 0.224 138 S C 2.031 176.552 174.600 -0.132 0.000 0.996 138 S CA 0.421 58.561 58.200 -0.100 0.000 0.927 138 S CB 0.335 63.479 63.200 -0.094 0.000 0.774 138 S HN 0.255 nan 8.310 nan 0.000 0.524 139 A N 1.461 124.169 122.820 -0.186 0.000 1.878 139 A HA 0.234 4.554 4.320 0.000 0.000 0.213 139 A C 2.250 179.662 177.584 -0.287 0.000 1.192 139 A CA 0.994 52.907 52.037 -0.205 0.000 0.619 139 A CB -1.126 17.754 19.000 -0.201 0.000 0.837 139 A HN 0.448 nan 8.150 nan 0.000 0.446 140 V N 0.034 119.679 119.914 -0.449 0.000 2.568 140 V HA -0.181 3.939 4.120 0.000 0.000 0.253 140 V C 2.614 178.546 176.094 -0.271 0.000 1.072 140 V CA 2.191 64.181 62.300 -0.515 0.000 1.084 140 V CB -0.542 30.927 31.823 -0.590 0.000 0.676 140 V HN 0.570 nan 8.190 nan 0.000 0.469 141 A N -0.522 122.187 122.820 -0.184 0.000 1.930 141 A HA 0.142 4.462 4.320 0.000 0.000 0.215 141 A C 2.406 179.950 177.584 -0.066 0.000 1.176 141 A CA 1.537 53.515 52.037 -0.098 0.000 0.632 141 A CB -0.773 18.186 19.000 -0.068 0.000 0.819 141 A HN 0.744 nan 8.150 nan 0.000 0.445 142 A N 0.244 123.018 122.820 -0.077 0.000 1.933 142 A HA -0.090 4.230 4.320 0.000 0.000 0.218 142 A C 2.097 179.677 177.584 -0.006 0.000 1.175 142 A CA 1.504 53.517 52.037 -0.039 0.000 0.628 142 A CB -0.588 18.384 19.000 -0.047 0.000 0.814 142 A HN 0.496 nan 8.150 nan 0.000 0.444 143 I N -0.811 119.744 120.570 -0.025 0.000 2.113 143 I HA -0.277 3.893 4.170 0.000 0.000 0.238 143 I C 2.623 178.824 176.117 0.140 0.000 1.070 143 I CA 1.938 63.277 61.300 0.064 0.000 1.332 143 I CB -0.474 37.523 38.000 -0.005 0.000 1.044 143 I HN 0.547 nan 8.210 nan 0.000 0.402 144 E N 0.824 121.050 120.200 0.044 0.000 2.070 144 E HA -0.275 4.075 4.350 0.000 0.000 0.197 144 E C 2.385 179.037 176.600 0.086 0.000 1.004 144 E CA 1.569 58.006 56.400 0.062 0.000 0.805 144 E CB 0.045 29.745 29.700 -0.001 0.000 0.744 144 E HN 0.253 nan 8.360 nan 0.000 0.451 145 M N 0.398 120.023 119.600 0.042 0.000 2.108 145 M HA -0.160 4.320 4.480 0.000 0.000 0.261 145 M C 2.427 178.748 176.300 0.035 0.000 1.066 145 M CA 1.588 56.904 55.300 0.027 0.000 1.107 145 M CB -1.233 31.372 32.600 0.008 0.000 1.356 145 M HN 0.278 nan 8.290 nan 0.000 0.406 146 A N -0.724 122.128 122.820 0.053 0.000 1.865 146 A HA -0.212 4.108 4.320 0.000 0.000 0.217 146 A C 1.868 179.449 177.584 -0.005 0.000 1.191 146 A CA 1.981 54.033 52.037 0.024 0.000 0.623 146 A CB -1.321 17.689 19.000 0.016 0.000 0.826 146 A HN 0.553 nan 8.150 nan 0.000 0.444 147 H N -0.980 118.107 119.070 0.028 0.000 2.543 147 H HA 0.135 4.691 4.556 0.000 0.000 0.286 147 H C 0.129 175.460 175.328 0.004 0.000 1.037 147 H CA 0.525 56.593 56.048 0.034 0.000 1.250 147 H CB -0.238 29.580 29.762 0.093 0.000 1.373 147 H HN 0.280 nan 8.280 nan 0.000 0.580 148 L N 0.682 121.948 121.223 0.072 0.000 2.356 148 L HA 0.099 4.439 4.340 0.000 0.000 0.282 148 L C 0.391 177.169 176.870 -0.153 0.000 1.132 148 L CA 0.015 54.848 54.840 -0.012 0.000 0.923 148 L CB 0.656 42.722 42.059 0.011 0.000 1.278 148 L HN 0.131 nan 8.230 nan 0.000 0.436 149 S N 0.387 115.925 115.700 -0.271 0.000 2.603 149 S HA 0.076 4.546 4.470 0.000 0.000 0.232 149 S C 1.550 175.357 174.600 -1.323 0.000 1.016 149 S CA -0.354 57.424 58.200 -0.703 0.000 0.976 149 S CB 0.422 63.383 63.200 -0.397 0.000 0.921 149 S HN 0.535 nan 8.310 nan 0.000 0.516 150 K N 1.256 121.172 120.400 -0.805 0.000 2.103 150 K HA -0.069 4.251 4.320 0.000 0.000 0.207 150 K C 0.094 176.034 176.600 -1.101 0.000 1.048 150 K CA 0.911 56.730 56.287 -0.780 0.000 0.930 150 K CB -0.181 31.906 32.500 -0.689 0.000 0.716 150 K HN 0.468 nan 8.250 nan 0.000 0.444 151 H N 0.354 118.867 119.070 -0.928 0.000 3.086 151 H HA 0.019 4.575 4.556 0.000 0.000 0.265 151 H C -0.864 174.115 175.328 -0.583 0.000 1.092 151 H CA 0.252 55.913 56.048 -0.644 0.000 1.487 151 H CB -0.410 29.055 29.762 -0.494 0.000 1.514 151 H HN 0.214 nan 8.280 nan 0.000 0.497 152 W N 1.554 122.862 121.300 0.013 0.000 3.933 152 W HA 0.603 5.263 4.660 0.000 0.000 0.305 152 W C -1.519 174.998 176.519 -0.002 0.000 1.167 152 W CA -1.390 55.957 57.345 0.004 0.000 1.329 152 W CB -0.400 29.055 29.460 -0.007 0.000 1.147 152 W HN 0.668 nan 8.180 nan 0.000 0.427 153 A N 0.000 122.953 122.820 0.221 0.000 2.254 153 A HA 0.000 4.320 4.320 0.000 0.000 0.244 153 A CA 0.000 52.116 52.037 0.132 0.000 0.836 153 A CB 0.000 19.063 19.000 0.104 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486