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 2bki_1_B DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV QMMTA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.008 176.000 0.014 0.000 1.003 3 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 3 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 4 L N 0.906 122.144 121.223 0.026 0.000 2.479 4 L HA 0.753 5.094 4.340 0.002 0.000 0.249 4 L C 1.088 177.995 176.870 0.062 0.000 1.178 4 L CA -0.636 54.242 54.840 0.064 0.000 0.811 4 L CB 1.310 43.435 42.059 0.111 0.000 1.187 4 L HN 0.864 nan 8.230 nan 0.000 0.480 5 T N -1.478 113.120 114.554 0.073 0.000 2.816 5 T HA 0.038 4.390 4.350 0.002 0.000 0.282 5 T C 0.984 175.728 174.700 0.074 0.000 0.993 5 T CA -0.640 61.495 62.100 0.059 0.000 0.994 5 T CB 1.296 70.191 68.868 0.045 0.000 1.025 5 T HN 0.560 nan 8.240 nan 0.000 0.529 6 E N 1.179 121.415 120.200 0.060 0.000 2.077 6 E HA -0.157 4.194 4.350 0.002 0.000 0.193 6 E C 2.603 179.247 176.600 0.073 0.000 0.989 6 E CA 1.560 58.001 56.400 0.069 0.000 0.800 6 E CB -0.150 29.580 29.700 0.051 0.000 0.746 6 E HN 0.840 nan 8.360 nan 0.000 0.452 7 E N 0.872 121.101 120.200 0.050 0.000 2.268 7 E HA -0.173 4.178 4.350 0.002 0.000 0.195 7 E C 1.753 178.373 176.600 0.034 0.000 0.995 7 E CA 1.084 57.504 56.400 0.033 0.000 0.836 7 E CB -0.543 29.164 29.700 0.012 0.000 0.763 7 E HN 0.361 nan 8.360 nan 0.000 0.491 8 Q N -0.993 118.843 119.800 0.059 0.000 2.187 8 Q HA 0.129 4.470 4.340 0.002 0.000 0.199 8 Q C 2.362 178.477 176.000 0.191 0.000 0.957 8 Q CA 0.955 56.799 55.803 0.068 0.000 0.857 8 Q CB 0.039 28.845 28.738 0.112 0.000 0.929 8 Q HN 0.607 nan 8.270 nan 0.000 0.453 9 I N 0.650 121.363 120.570 0.238 0.000 2.353 9 I HA -0.210 3.961 4.170 0.002 0.000 0.248 9 I C 2.393 178.726 176.117 0.360 0.000 1.119 9 I CA 0.814 62.335 61.300 0.369 0.000 1.417 9 I CB -0.273 37.896 38.000 0.281 0.000 1.078 9 I HN 0.100 nan 8.210 nan 0.000 0.421 10 A N 0.452 123.383 122.820 0.185 0.000 1.933 10 A HA -0.191 4.130 4.320 0.002 0.000 0.218 10 A C 2.211 179.843 177.584 0.080 0.000 1.175 10 A CA 1.535 53.633 52.037 0.101 0.000 0.628 10 A CB -0.370 18.660 19.000 0.050 0.000 0.814 10 A HN 0.345 nan 8.150 nan 0.000 0.444 11 E N -0.869 119.361 120.200 0.051 0.000 2.152 11 E HA -0.067 4.284 4.350 0.002 0.000 0.192 11 E C 1.649 178.272 176.600 0.039 0.000 0.983 11 E CA 0.707 57.090 56.400 -0.029 0.000 0.818 11 E CB -0.388 29.215 29.700 -0.161 0.000 0.758 11 E HN 0.788 nan 8.360 nan 0.000 0.467 12 F N 1.300 121.397 119.950 0.244 0.000 2.367 12 F HA -0.033 4.495 4.527 0.002 0.000 0.298 12 F C 2.533 178.590 175.800 0.429 0.000 1.094 12 F CA 0.559 58.794 58.000 0.392 0.000 1.409 12 F CB 0.179 39.458 39.000 0.464 0.000 1.064 12 F HN -0.076 nan 8.300 nan 0.000 0.528 13 K N 0.368 120.972 120.400 0.340 0.000 2.097 13 K HA -0.155 4.166 4.320 0.002 0.000 0.205 13 K C 1.758 178.344 176.600 -0.024 0.000 1.050 13 K CA 1.206 57.348 56.287 -0.243 0.000 0.938 13 K CB 0.078 32.285 32.500 -0.490 0.000 0.718 13 K HN 0.106 nan 8.250 nan 0.000 0.442 14 E N 0.009 120.238 120.200 0.047 0.000 2.216 14 E HA -0.076 4.275 4.350 0.002 0.000 0.192 14 E C 1.725 178.369 176.600 0.074 0.000 0.988 14 E CA 0.810 57.228 56.400 0.030 0.000 0.834 14 E CB -0.021 29.684 29.700 0.008 0.000 0.772 14 E HN 0.343 nan 8.360 nan 0.000 0.479 15 A N 0.380 123.307 122.820 0.178 0.000 2.014 15 A HA -0.051 4.270 4.320 0.002 0.000 0.218 15 A C 1.944 179.681 177.584 0.256 0.000 1.163 15 A CA 0.373 52.534 52.037 0.206 0.000 0.652 15 A CB -0.735 18.472 19.000 0.346 0.000 0.808 15 A HN 0.282 nan 8.150 nan 0.000 0.449 16 F N 1.339 121.393 119.950 0.173 0.000 2.365 16 F HA -0.145 4.383 4.527 0.001 0.000 0.300 16 F C 2.479 178.296 175.800 0.028 0.000 1.090 16 F CA 1.283 59.348 58.000 0.109 0.000 1.408 16 F CB 0.179 39.191 39.000 0.020 0.000 1.060 16 F HN 0.357 nan 8.300 nan 0.000 0.534 17 S N 0.061 115.703 115.700 -0.097 0.000 2.481 17 S HA -0.113 4.358 4.470 0.002 0.000 0.231 17 S C 1.767 176.251 174.600 -0.193 0.000 0.996 17 S CA 0.742 58.823 58.200 -0.200 0.000 0.942 17 S CB -0.634 62.496 63.200 -0.116 0.000 0.768 17 S HN 0.516 nan 8.310 nan 0.000 0.520 18 L N -0.676 120.430 121.223 -0.194 0.000 2.270 18 L HA 0.213 4.554 4.340 0.002 0.000 0.210 18 L C 2.063 178.759 176.870 -0.291 0.000 1.104 18 L CA 0.798 55.489 54.840 -0.248 0.000 0.804 18 L CB -0.320 41.564 42.059 -0.291 0.000 0.937 18 L HN 0.290 nan 8.230 nan 0.000 0.450 19 F N -0.127 119.737 119.950 -0.143 0.000 2.163 19 F HA -0.158 4.370 4.527 0.001 0.000 0.297 19 F C 1.265 176.913 175.800 -0.254 0.000 1.094 19 F CA 0.680 58.584 58.000 -0.160 0.000 1.290 19 F CB -0.056 38.855 39.000 -0.148 0.000 1.017 19 F HN 0.031 nan 8.300 nan 0.000 0.483 20 D N 0.384 120.628 120.400 -0.261 0.000 2.564 20 D HA 0.080 4.721 4.640 0.002 0.000 0.226 20 D C 1.098 177.276 176.300 -0.203 0.000 1.149 20 D CA 0.024 53.836 54.000 -0.314 0.000 0.994 20 D CB 0.260 40.681 40.800 -0.630 0.000 1.029 20 D HN -0.009 nan 8.370 nan 0.000 0.517 21 K N 1.371 121.697 120.400 -0.124 0.000 2.031 21 K HA -0.130 4.191 4.320 0.002 0.000 0.205 21 K C 1.406 177.957 176.600 -0.083 0.000 1.049 21 K CA 1.373 57.602 56.287 -0.097 0.000 0.939 21 K CB 0.179 32.638 32.500 -0.069 0.000 0.717 21 K HN 0.481 nan 8.250 nan 0.000 0.438 22 D N -0.977 119.381 120.400 -0.071 0.000 2.264 22 D HA -0.098 4.543 4.640 0.002 0.000 0.208 22 D C 1.057 177.323 176.300 -0.057 0.000 0.966 22 D CA 1.380 55.348 54.000 -0.053 0.000 0.864 22 D CB -0.158 40.619 40.800 -0.039 0.000 0.933 22 D HN 0.405 nan 8.370 nan 0.000 0.499 23 G N 1.400 110.154 108.800 -0.077 0.000 2.131 23 G HA2 -0.239 3.722 3.960 0.002 0.000 0.201 23 G HA3 -0.239 3.722 3.960 0.002 0.000 0.201 23 G C 0.402 175.270 174.900 -0.053 0.000 1.000 23 G CA 0.413 45.469 45.100 -0.073 0.000 0.680 23 G HN 0.574 nan 8.290 nan 0.000 0.514 24 D N 0.201 120.572 120.400 -0.049 0.000 2.340 24 D HA 0.284 4.925 4.640 0.002 0.000 0.220 24 D C 1.655 177.954 176.300 -0.001 0.000 1.039 24 D CA 0.639 54.626 54.000 -0.020 0.000 0.866 24 D CB -0.318 40.475 40.800 -0.012 0.000 0.913 24 D HN 1.534 nan 8.370 nan 0.000 0.523 25 G N -0.199 108.589 108.800 -0.021 0.000 2.143 25 G HA2 -0.224 3.737 3.960 0.002 0.000 0.248 25 G HA3 -0.224 3.737 3.960 0.002 0.000 0.248 25 G C 0.165 175.150 174.900 0.142 0.000 0.991 25 G CA 0.500 45.633 45.100 0.055 0.000 0.689 25 G HN 0.590 nan 8.290 nan 0.000 0.522 26 T N -0.232 114.356 114.554 0.057 0.000 2.889 26 T HA 0.651 5.002 4.350 0.002 0.000 0.315 26 T C -0.445 174.288 174.700 0.054 0.000 1.291 26 T CA 0.093 62.266 62.100 0.121 0.000 1.028 26 T CB 1.755 70.677 68.868 0.090 0.000 1.235 26 T HN 1.179 nan 8.240 nan 0.000 0.491 27 I N -0.358 120.276 120.570 0.107 0.000 3.074 27 I HA 0.905 5.076 4.170 0.002 0.000 0.310 27 I C -0.080 176.076 176.117 0.066 0.000 1.153 27 I CA -1.026 60.314 61.300 0.066 0.000 0.993 27 I CB 2.415 40.460 38.000 0.076 0.000 1.237 27 I HN 0.699 nan 8.210 nan 0.000 0.443 28 T N -2.335 112.249 114.554 0.050 0.000 2.762 28 T HA 0.376 4.727 4.350 0.002 0.000 0.272 28 T C 0.920 175.647 174.700 0.045 0.000 0.982 28 T CA 0.174 62.300 62.100 0.043 0.000 1.013 28 T CB 1.222 70.110 68.868 0.033 0.000 1.309 28 T HN 0.861 nan 8.240 nan 0.000 0.572 29 T N -3.311 111.266 114.554 0.038 0.000 3.055 29 T HA 0.144 4.495 4.350 0.002 0.000 0.265 29 T C 2.086 176.814 174.700 0.046 0.000 1.111 29 T CA 1.044 63.167 62.100 0.039 0.000 1.118 29 T CB -0.821 68.065 68.868 0.030 0.000 0.909 29 T HN 0.871 nan 8.240 nan 0.000 0.501 30 K N 1.661 122.086 120.400 0.042 0.000 2.288 30 K HA 0.059 4.380 4.320 0.002 0.000 0.201 30 K C 2.001 178.633 176.600 0.054 0.000 1.048 30 K CA 1.256 57.567 56.287 0.040 0.000 0.956 30 K CB -0.595 31.922 32.500 0.029 0.000 0.746 30 K HN 0.804 nan 8.250 nan 0.000 0.461 31 E N -0.250 119.989 120.200 0.067 0.000 2.152 31 E HA 0.100 4.451 4.350 0.002 0.000 0.195 31 E C 2.154 178.855 176.600 0.168 0.000 0.934 31 E CA 0.610 57.064 56.400 0.090 0.000 0.869 31 E CB -0.174 29.567 29.700 0.067 0.000 0.842 31 E HN 0.424 nan 8.360 nan 0.000 0.472 32 L N 0.952 122.273 121.223 0.164 0.000 2.275 32 L HA 0.096 4.437 4.340 0.002 0.000 0.215 32 L C 2.052 179.044 176.870 0.203 0.000 1.119 32 L CA 1.599 56.564 54.840 0.208 0.000 0.790 32 L CB -0.308 41.745 42.059 -0.009 0.000 0.919 32 L HN 0.106 nan 8.230 nan 0.000 0.443 33 G N -0.446 108.434 108.800 0.132 0.000 2.394 33 G HA2 -0.178 3.783 3.960 0.002 0.000 0.215 33 G HA3 -0.178 3.783 3.960 0.002 0.000 0.215 33 G C 1.376 176.345 174.900 0.115 0.000 1.165 33 G CA 1.001 46.166 45.100 0.109 0.000 0.784 33 G HN 0.420 nan 8.290 nan 0.000 0.535 34 T N 0.828 115.448 114.554 0.109 0.000 2.995 34 T HA -0.014 4.337 4.350 0.002 0.000 0.269 34 T C 2.444 177.195 174.700 0.085 0.000 1.091 34 T CA 0.860 63.008 62.100 0.079 0.000 1.128 34 T CB 0.085 68.986 68.868 0.054 0.000 0.891 34 T HN 0.079 nan 8.240 nan 0.000 0.492 35 V N 1.555 121.557 119.914 0.146 0.000 2.407 35 V HA -0.062 4.059 4.120 0.002 0.000 0.245 35 V C 2.547 178.731 176.094 0.149 0.000 1.041 35 V CA 1.131 63.502 62.300 0.118 0.000 1.040 35 V CB -0.513 31.381 31.823 0.118 0.000 0.671 35 V HN 0.452 nan 8.190 nan 0.000 0.455 36 M N -0.208 119.521 119.600 0.214 0.000 2.080 36 M HA -0.197 4.284 4.480 0.002 0.000 0.260 36 M C 2.405 178.771 176.300 0.110 0.000 1.068 36 M CA 1.899 57.305 55.300 0.177 0.000 1.109 36 M CB -0.837 31.861 32.600 0.164 0.000 1.342 36 M HN 0.261 nan 8.290 nan 0.000 0.405 37 R N 0.298 120.850 120.500 0.087 0.000 2.148 37 R HA -0.077 4.264 4.340 0.002 0.000 0.227 37 R C 2.398 178.723 176.300 0.041 0.000 1.103 37 R CA 1.700 57.834 56.100 0.058 0.000 0.983 37 R CB -0.369 29.959 30.300 0.047 0.000 0.874 37 R HN 0.485 nan 8.270 nan 0.000 0.451 38 S N 0.023 115.744 115.700 0.035 0.000 2.453 38 S HA -0.019 4.452 4.470 0.002 0.000 0.231 38 S C 1.104 175.707 174.600 0.005 0.000 1.005 38 S CA 0.636 58.839 58.200 0.005 0.000 0.949 38 S CB 0.184 63.374 63.200 -0.018 0.000 0.774 38 S HN 0.061 nan 8.310 nan 0.000 0.510 39 L N 1.634 122.877 121.223 0.034 0.000 3.094 39 L HA 0.539 4.880 4.340 0.002 0.000 0.254 39 L C 1.460 178.365 176.870 0.059 0.000 1.298 39 L CA 0.338 55.204 54.840 0.042 0.000 1.050 39 L CB -0.249 41.853 42.059 0.071 0.000 1.420 39 L HN 0.484 nan 8.230 nan 0.000 0.548 40 G N -1.064 107.765 108.800 0.048 0.000 2.284 40 G HA2 -0.341 3.620 3.960 0.002 0.000 0.247 40 G HA3 -0.341 3.620 3.960 0.002 0.000 0.247 40 G C 0.658 175.589 174.900 0.051 0.000 1.012 40 G CA 0.234 45.363 45.100 0.048 0.000 0.618 40 G HN 0.394 nan 8.290 nan 0.000 0.521 41 Q N 0.241 120.079 119.800 0.063 0.000 2.396 41 Q HA 0.677 5.018 4.340 0.002 0.000 0.221 41 Q C 0.216 176.249 176.000 0.054 0.000 1.025 41 Q CA -0.096 55.744 55.803 0.063 0.000 0.946 41 Q CB 0.611 29.397 28.738 0.080 0.000 1.224 41 Q HN 0.273 nan 8.270 nan 0.000 0.539 42 N N 1.530 120.259 118.700 0.048 0.000 2.732 42 N HA 0.239 4.980 4.740 0.002 0.000 0.235 42 N C -2.747 172.786 175.510 0.038 0.000 1.466 42 N CA -0.871 52.204 53.050 0.041 0.000 0.751 42 N CB 0.672 39.179 38.487 0.033 0.000 1.317 42 N HN 0.443 nan 8.380 nan 0.000 0.525 43 P HA 0.227 nan 4.420 nan 0.000 0.278 43 P C 0.149 177.468 177.300 0.031 0.000 1.238 43 P CA -0.093 63.029 63.100 0.036 0.000 0.794 43 P CB 1.266 32.990 31.700 0.041 0.000 0.955 44 T N 0.316 114.885 114.554 0.024 0.000 2.849 44 T HA 0.086 4.437 4.350 0.002 0.000 0.284 44 T C 0.162 174.874 174.700 0.021 0.000 1.004 44 T CA -0.325 61.788 62.100 0.021 0.000 1.021 44 T CB 0.292 69.169 68.868 0.016 0.000 1.013 44 T HN 0.394 nan 8.240 nan 0.000 0.527 45 E N 1.284 121.495 120.200 0.019 0.000 1.999 45 E HA 0.467 4.818 4.350 0.002 0.000 0.296 45 E C 0.130 176.739 176.600 0.014 0.000 1.187 45 E CA 0.339 56.750 56.400 0.018 0.000 1.229 45 E CB -0.841 28.869 29.700 0.018 0.000 1.131 45 E HN 0.680 nan 8.360 nan 0.000 0.478 46 A N 3.151 125.978 122.820 0.012 0.000 1.595 46 A HA -0.002 4.319 4.320 0.002 0.000 0.199 46 A C 1.471 179.059 177.584 0.006 0.000 1.987 46 A CA 0.178 52.220 52.037 0.008 0.000 1.632 46 A CB -0.261 18.744 19.000 0.007 0.000 1.535 46 A HN 0.329 nan 8.150 nan 0.000 0.299 47 E N 0.671 120.875 120.200 0.007 0.000 2.106 47 E HA -0.161 4.190 4.350 0.002 0.000 0.192 47 E C 1.706 178.306 176.600 -0.001 0.000 0.984 47 E CA 1.710 58.112 56.400 0.003 0.000 0.806 47 E CB -0.291 29.412 29.700 0.006 0.000 0.750 47 E HN 0.693 nan 8.360 nan 0.000 0.458 48 L N -0.218 121.008 121.223 0.004 0.000 2.376 48 L HA -0.025 4.316 4.340 0.002 0.000 0.219 48 L C 2.115 178.983 176.870 -0.002 0.000 1.133 48 L CA 1.223 56.064 54.840 0.001 0.000 0.816 48 L CB -0.781 41.285 42.059 0.012 0.000 0.933 48 L HN -0.117 nan 8.230 nan 0.000 0.449 49 Q N 0.866 120.666 119.800 0.001 0.000 2.119 49 Q HA -0.217 4.124 4.340 0.002 0.000 0.201 49 Q C 1.961 177.957 176.000 -0.007 0.000 0.972 49 Q CA 1.878 57.681 55.803 -0.000 0.000 0.847 49 Q CB -0.308 28.432 28.738 0.003 0.000 0.903 49 Q HN 0.810 nan 8.270 nan 0.000 0.433 50 D N -0.769 119.626 120.400 -0.009 0.000 2.144 50 D HA -0.197 4.444 4.640 0.002 0.000 0.200 50 D C 1.795 178.081 176.300 -0.023 0.000 0.978 50 D CA 1.683 55.675 54.000 -0.014 0.000 0.833 50 D CB -0.109 40.683 40.800 -0.014 0.000 0.961 50 D HN 0.461 nan 8.370 nan 0.000 0.470 51 M N -1.025 118.558 119.600 -0.029 0.000 2.447 51 M HA 0.165 4.646 4.480 0.002 0.000 0.264 51 M C 1.938 178.209 176.300 -0.048 0.000 1.095 51 M CA 0.681 55.954 55.300 -0.045 0.000 1.125 51 M CB -0.222 32.344 32.600 -0.055 0.000 1.389 51 M HN -0.032 nan 8.290 nan 0.000 0.459 52 I N 2.084 122.635 120.570 -0.032 0.000 2.286 52 I HA -0.267 3.904 4.170 0.002 0.000 0.248 52 I C 1.879 177.982 176.117 -0.023 0.000 1.115 52 I CA 1.374 62.660 61.300 -0.023 0.000 1.392 52 I CB -0.489 37.508 38.000 -0.005 0.000 1.065 52 I HN 0.518 nan 8.210 nan 0.000 0.418 53 N N 0.153 118.841 118.700 -0.021 0.000 2.550 53 N HA -0.174 4.567 4.740 0.002 0.000 0.186 53 N C 1.623 177.118 175.510 -0.026 0.000 1.110 53 N CA 0.424 53.463 53.050 -0.019 0.000 0.912 53 N CB 0.104 38.582 38.487 -0.015 0.000 0.968 53 N HN 0.509 nan 8.380 nan 0.000 0.448 54 E N 1.127 121.305 120.200 -0.036 0.000 2.021 54 E HA -0.117 4.234 4.350 0.002 0.000 0.189 54 E C 2.094 178.667 176.600 -0.046 0.000 0.980 54 E CA 1.085 57.460 56.400 -0.043 0.000 0.803 54 E CB 0.242 29.909 29.700 -0.055 0.000 0.766 54 E HN 0.173 nan 8.360 nan 0.000 0.449 55 V N -0.414 119.467 119.914 -0.055 0.000 2.535 55 V HA -0.052 4.069 4.120 0.002 0.000 0.246 55 V C 1.012 177.082 176.094 -0.040 0.000 1.045 55 V CA 1.171 63.436 62.300 -0.060 0.000 1.058 55 V CB -0.579 31.193 31.823 -0.086 0.000 0.689 55 V HN 0.098 nan 8.190 nan 0.000 0.461 56 D N 1.380 121.763 120.400 -0.028 0.000 2.359 56 D HA 0.309 4.950 4.640 0.002 0.000 0.273 56 D C 1.135 177.427 176.300 -0.012 0.000 1.362 56 D CA 0.791 54.784 54.000 -0.013 0.000 1.010 56 D CB 1.054 41.852 40.800 -0.004 0.000 1.090 56 D HN 0.427 nan 8.370 nan 0.000 0.521 57 A N 3.835 126.648 122.820 -0.012 0.000 1.975 57 A HA -0.080 4.241 4.320 0.002 0.000 0.215 57 A C 1.767 179.349 177.584 -0.004 0.000 1.170 57 A CA 0.630 52.660 52.037 -0.010 0.000 0.656 57 A CB 0.048 19.041 19.000 -0.012 0.000 0.821 57 A HN 0.481 nan 8.150 nan 0.000 0.449 58 D N -0.270 120.130 120.400 0.000 0.000 2.183 58 D HA 0.201 4.842 4.640 0.002 0.000 0.203 58 D C 1.157 177.459 176.300 0.004 0.000 0.969 58 D CA 1.394 55.396 54.000 0.004 0.000 0.842 58 D CB -0.363 40.442 40.800 0.009 0.000 0.957 58 D HN 0.624 nan 8.370 nan 0.000 0.484 59 G N 1.145 109.947 108.800 0.003 0.000 3.273 59 G HA2 -0.143 3.818 3.960 0.002 0.000 0.325 59 G HA3 -0.143 3.818 3.960 0.002 0.000 0.325 59 G C 0.215 175.119 174.900 0.007 0.000 0.960 59 G CA 0.355 45.457 45.100 0.003 0.000 0.808 59 G HN 0.385 nan 8.290 nan 0.000 0.387 60 N N -0.588 118.117 118.700 0.009 0.000 2.416 60 N HA 0.339 5.080 4.740 0.002 0.000 0.326 60 N C 1.454 176.972 175.510 0.014 0.000 0.742 60 N CA 1.190 54.246 53.050 0.011 0.000 0.558 60 N CB -0.204 38.292 38.487 0.014 0.000 2.406 60 N HN 2.125 nan 8.380 nan 0.000 1.113 61 G N 0.083 108.892 108.800 0.016 0.000 2.155 61 G HA2 -0.010 3.951 3.960 0.002 0.000 0.135 61 G HA3 -0.010 3.951 3.960 0.002 0.000 0.135 61 G C -0.402 174.515 174.900 0.029 0.000 1.023 61 G CA 0.040 45.151 45.100 0.019 0.000 0.688 61 G HN 0.956 nan 8.290 nan 0.000 0.499 62 T N -0.985 113.589 114.554 0.034 0.000 2.881 62 T HA 0.746 5.097 4.350 0.002 0.000 0.290 62 T C -0.497 174.240 174.700 0.061 0.000 1.000 62 T CA -0.811 61.319 62.100 0.050 0.000 0.978 62 T CB 2.438 71.334 68.868 0.047 0.000 0.997 62 T HN 0.520 nan 8.240 nan 0.000 0.443 63 I N 3.124 123.750 120.570 0.093 0.000 2.378 63 I HA 0.409 4.580 4.170 0.002 0.000 0.291 63 I C 0.081 176.295 176.117 0.162 0.000 0.992 63 I CA -0.699 60.663 61.300 0.103 0.000 1.154 63 I CB 1.466 39.536 38.000 0.117 0.000 1.315 63 I HN 0.810 nan 8.210 nan 0.000 0.448 64 D N 4.081 124.551 120.400 0.117 0.000 2.423 64 D HA 0.161 4.802 4.640 0.002 0.000 0.255 64 D C 0.907 177.235 176.300 0.047 0.000 1.174 64 D CA -0.545 53.550 54.000 0.158 0.000 1.008 64 D CB 0.711 41.586 40.800 0.125 0.000 1.101 64 D HN 0.411 nan 8.370 nan 0.000 0.516 65 F N 0.792 120.676 119.950 -0.110 0.000 2.075 65 F HA 0.002 4.530 4.527 0.002 0.000 0.297 65 F C -0.983 174.713 175.800 -0.173 0.000 1.113 65 F CA 0.804 58.576 58.000 -0.380 0.000 1.218 65 F CB -1.318 37.582 39.000 -0.167 0.000 0.984 65 F HN 0.284 nan 8.300 nan 0.000 0.472 66 P HA -0.184 nan 4.420 nan 0.000 0.219 66 P C 1.089 178.228 177.300 -0.268 0.000 1.146 66 P CA 1.835 64.757 63.100 -0.297 0.000 0.808 66 P CB -0.193 31.456 31.700 -0.086 0.000 0.779 67 E N -1.346 118.744 120.200 -0.183 0.000 2.112 67 E HA -0.112 4.239 4.350 0.002 0.000 0.190 67 E C 1.818 178.302 176.600 -0.194 0.000 0.979 67 E CA 0.480 56.792 56.400 -0.147 0.000 0.814 67 E CB -0.572 29.087 29.700 -0.068 0.000 0.762 67 E HN 0.176 nan 8.360 nan 0.000 0.460 68 F N 1.676 121.379 119.950 -0.411 0.000 2.202 68 F HA -0.174 4.354 4.527 0.001 0.000 0.301 68 F C 1.771 177.269 175.800 -0.502 0.000 1.082 68 F CA 1.129 58.846 58.000 -0.472 0.000 1.313 68 F CB 0.017 38.599 39.000 -0.696 0.000 1.024 68 F HN -0.078 nan 8.300 nan 0.000 0.495 69 L N -0.307 120.560 121.223 -0.594 0.000 2.056 69 L HA -0.177 4.164 4.340 0.002 0.000 0.207 69 L C 2.446 179.030 176.870 -0.477 0.000 1.078 69 L CA 1.788 56.254 54.840 -0.623 0.000 0.749 69 L CB -1.168 40.552 42.059 -0.564 0.000 0.901 69 L HN 0.265 nan 8.230 nan 0.000 0.433 70 T N -3.648 110.692 114.554 -0.355 0.000 3.113 70 T HA -0.079 4.272 4.350 0.002 0.000 0.256 70 T C 1.665 176.212 174.700 -0.255 0.000 1.131 70 T CA 0.217 62.163 62.100 -0.257 0.000 1.074 70 T CB 0.068 68.826 68.868 -0.182 0.000 0.944 70 T HN 0.166 nan 8.240 nan 0.000 0.516 71 M N 1.192 120.593 119.600 -0.331 0.000 2.388 71 M HA 0.247 4.728 4.480 0.002 0.000 0.265 71 M C 1.976 178.081 176.300 -0.326 0.000 1.088 71 M CA 1.149 56.271 55.300 -0.297 0.000 1.134 71 M CB -0.134 32.282 32.600 -0.307 0.000 1.384 71 M HN 0.503 nan 8.290 nan 0.000 0.447 72 M N -1.368 117.968 119.600 -0.440 0.000 2.337 72 M HA 0.395 4.877 4.480 0.002 0.000 0.256 72 M C 0.358 176.492 176.300 -0.278 0.000 1.075 72 M CA -0.092 54.979 55.300 -0.382 0.000 1.024 72 M CB -0.052 32.218 32.600 -0.550 0.000 1.429 72 M HN 0.005 nan 8.290 nan 0.000 0.497 73 A N 2.030 124.690 122.820 -0.266 0.000 2.401 73 A HA 0.782 5.103 4.320 0.002 0.000 0.259 73 A C 0.190 177.697 177.584 -0.129 0.000 1.103 73 A CA 0.236 52.164 52.037 -0.182 0.000 0.789 73 A CB 0.152 19.047 19.000 -0.175 0.000 1.035 73 A HN 0.756 nan 8.150 nan 0.000 0.491 74 R N 0.640 121.086 120.500 -0.090 0.000 2.752 74 R HA 0.803 5.144 4.340 0.002 0.000 0.271 74 R C -0.079 176.194 176.300 -0.045 0.000 1.026 74 R CA -0.156 55.904 56.100 -0.066 0.000 0.901 74 R CB -0.123 30.140 30.300 -0.061 0.000 1.243 74 R HN 1.837 nan 8.270 nan 0.000 0.463 75 K N 2.322 122.701 120.400 -0.036 0.000 2.307 75 K HA 0.524 4.845 4.320 0.002 0.000 0.285 75 K C 0.217 176.806 176.600 -0.019 0.000 1.073 75 K CA 0.256 56.528 56.287 -0.025 0.000 0.996 75 K CB -0.458 32.029 32.500 -0.022 0.000 0.994 75 K HN 0.531 nan 8.250 nan 0.000 0.452 76 M N 2.560 122.152 119.600 -0.014 0.000 2.363 76 M HA 0.362 4.843 4.480 0.002 0.000 0.343 76 M C 0.769 177.068 176.300 -0.002 0.000 1.165 76 M CA -0.736 54.560 55.300 -0.006 0.000 1.046 76 M CB 1.506 34.106 32.600 -0.001 0.000 1.648 76 M HN 0.689 nan 8.290 nan 0.000 0.452 77 K N 1.253 121.654 120.400 0.001 0.000 2.168 77 K HA 0.155 4.476 4.320 0.002 0.000 0.258 77 K C 0.307 176.911 176.600 0.006 0.000 1.010 77 K CA -0.216 56.073 56.287 0.002 0.000 0.929 77 K CB -0.030 32.471 32.500 0.002 0.000 0.998 77 K HN 0.678 nan 8.250 nan 0.000 0.479 78 D N 0.049 120.452 120.400 0.005 0.000 2.123 78 D HA -0.112 4.529 4.640 0.002 0.000 0.196 78 D C 1.579 177.886 176.300 0.011 0.000 0.992 78 D CA 2.325 56.330 54.000 0.008 0.000 0.833 78 D CB 0.093 40.896 40.800 0.005 0.000 0.954 78 D HN 0.695 nan 8.370 nan 0.000 0.455 79 T N -0.097 114.462 114.554 0.009 0.000 3.054 79 T HA -0.030 4.321 4.350 0.002 0.000 0.259 79 T C 1.016 175.725 174.700 0.016 0.000 1.092 79 T CA 0.282 62.388 62.100 0.010 0.000 1.121 79 T CB -0.023 68.847 68.868 0.004 0.000 0.912 79 T HN -0.008 nan 8.240 nan 0.000 0.489 80 D N 1.457 121.867 120.400 0.016 0.000 2.172 80 D HA -0.120 4.521 4.640 0.002 0.000 0.196 80 D C 2.235 178.556 176.300 0.036 0.000 0.999 80 D CA 1.211 55.224 54.000 0.022 0.000 0.856 80 D CB -0.384 40.426 40.800 0.017 0.000 0.934 80 D HN 0.306 nan 8.370 nan 0.000 0.453 81 S N -0.104 115.620 115.700 0.039 0.000 2.348 81 S HA -0.228 4.243 4.470 0.002 0.000 0.221 81 S C 1.866 176.506 174.600 0.067 0.000 1.033 81 S CA 1.619 59.852 58.200 0.056 0.000 1.010 81 S CB -0.146 63.085 63.200 0.051 0.000 0.891 81 S HN 0.084 nan 8.310 nan 0.000 0.442 82 E N 1.020 121.253 120.200 0.055 0.000 2.150 82 E HA -0.039 4.312 4.350 0.002 0.000 0.193 82 E C 2.143 178.776 176.600 0.055 0.000 0.985 82 E CA 1.779 58.218 56.400 0.065 0.000 0.814 82 E CB -0.506 29.222 29.700 0.046 0.000 0.752 82 E HN 0.717 nan 8.360 nan 0.000 0.466 83 E N 0.643 120.864 120.200 0.035 0.000 2.274 83 E HA -0.123 4.228 4.350 0.002 0.000 0.194 83 E C 1.763 178.389 176.600 0.044 0.000 0.996 83 E CA 1.244 57.656 56.400 0.020 0.000 0.840 83 E CB -0.566 29.141 29.700 0.012 0.000 0.772 83 E HN 0.512 nan 8.360 nan 0.000 0.491 84 E N -0.608 119.634 120.200 0.071 0.000 2.122 84 E HA 0.064 4.415 4.350 0.002 0.000 0.190 84 E C 2.157 178.837 176.600 0.134 0.000 0.977 84 E CA 0.690 57.149 56.400 0.099 0.000 0.820 84 E CB -0.048 29.717 29.700 0.109 0.000 0.770 84 E HN 0.583 nan 8.360 nan 0.000 0.462 85 I N 0.894 121.552 120.570 0.148 0.000 2.315 85 I HA -0.246 3.925 4.170 0.002 0.000 0.248 85 I C 2.360 178.624 176.117 0.246 0.000 1.117 85 I CA 1.061 62.487 61.300 0.210 0.000 1.404 85 I CB -0.120 38.006 38.000 0.210 0.000 1.071 85 I HN -0.014 nan 8.210 nan 0.000 0.419 86 R N 0.370 120.956 120.500 0.144 0.000 2.092 86 R HA -0.184 4.158 4.340 0.002 0.000 0.231 86 R C 2.179 178.501 176.300 0.037 0.000 1.119 86 R CA 1.303 57.390 56.100 -0.023 0.000 0.970 86 R CB -0.305 29.874 30.300 -0.202 0.000 0.864 86 R HN 0.396 nan 8.270 nan 0.000 0.440 87 E N 0.577 120.815 120.200 0.062 0.000 2.204 87 E HA -0.137 4.215 4.350 0.002 0.000 0.194 87 E C 1.811 178.479 176.600 0.112 0.000 0.989 87 E CA 0.843 57.288 56.400 0.075 0.000 0.824 87 E CB 0.081 29.825 29.700 0.074 0.000 0.756 87 E HN 0.371 nan 8.360 nan 0.000 0.477 88 A N 0.727 123.632 122.820 0.143 0.000 1.855 88 A HA -0.166 4.155 4.320 0.002 0.000 0.215 88 A C 1.955 179.566 177.584 0.046 0.000 1.191 88 A CA 1.133 53.277 52.037 0.179 0.000 0.613 88 A CB -0.941 18.204 19.000 0.243 0.000 0.829 88 A HN 0.496 nan 8.150 nan 0.000 0.442 89 F N 0.667 120.397 119.950 -0.367 0.000 2.154 89 F HA -0.237 4.291 4.527 0.002 0.000 0.301 89 F C 2.293 177.958 175.800 -0.224 0.000 1.087 89 F CA 2.145 59.715 58.000 -0.717 0.000 1.274 89 F CB -0.120 38.517 39.000 -0.606 0.000 1.009 89 F HN 0.122 nan 8.300 nan 0.000 0.485 90 R N -0.293 120.197 120.500 -0.016 0.000 2.193 90 R HA -0.007 4.334 4.340 0.002 0.000 0.213 90 R C 2.265 178.566 176.300 0.000 0.000 1.055 90 R CA 0.871 56.958 56.100 -0.021 0.000 0.995 90 R CB -0.580 29.748 30.300 0.047 0.000 0.893 90 R HN 0.417 nan 8.270 nan 0.000 0.459 91 V N -0.534 119.433 119.914 0.088 0.000 2.548 91 V HA -0.133 3.988 4.120 0.002 0.000 0.249 91 V C 1.895 178.064 176.094 0.124 0.000 1.055 91 V CA 1.665 64.041 62.300 0.126 0.000 1.065 91 V CB -0.556 31.386 31.823 0.197 0.000 0.681 91 V HN 0.135 nan 8.190 nan 0.000 0.462 92 F N -0.046 119.822 119.950 -0.137 0.000 2.259 92 F HA 0.028 4.556 4.527 0.002 0.000 0.298 92 F C 1.161 176.832 175.800 -0.215 0.000 1.088 92 F CA 1.082 58.993 58.000 -0.147 0.000 1.358 92 F CB 0.403 39.294 39.000 -0.181 0.000 1.040 92 F HN 0.313 nan 8.300 nan 0.000 0.505 93 D N 0.636 120.944 120.400 -0.152 0.000 2.518 93 D HA 0.207 4.848 4.640 0.002 0.000 0.230 93 D C 1.081 177.332 176.300 -0.082 0.000 1.138 93 D CA 0.166 54.052 54.000 -0.190 0.000 0.964 93 D CB 0.614 41.171 40.800 -0.405 0.000 1.011 93 D HN 0.135 nan 8.370 nan 0.000 0.517 94 K N 2.421 122.791 120.400 -0.051 0.000 1.978 94 K HA -0.213 4.108 4.320 0.002 0.000 0.214 94 K C 1.535 178.121 176.600 -0.024 0.000 1.049 94 K CA 2.189 58.455 56.287 -0.035 0.000 0.939 94 K CB -1.275 31.194 32.500 -0.052 0.000 0.721 94 K HN 0.628 nan 8.250 nan 0.000 0.441 95 D N -2.119 118.269 120.400 -0.021 0.000 2.264 95 D HA 0.140 4.781 4.640 0.002 0.000 0.208 95 D C 1.007 177.314 176.300 0.011 0.000 0.966 95 D CA 0.926 54.922 54.000 -0.006 0.000 0.864 95 D CB -0.386 40.412 40.800 -0.004 0.000 0.933 95 D HN 0.996 nan 8.370 nan 0.000 0.499 96 G N 0.828 109.637 108.800 0.015 0.000 2.689 96 G HA2 -0.215 3.746 3.960 0.002 0.000 0.273 96 G HA3 -0.215 3.746 3.960 0.002 0.000 0.273 96 G C -0.118 174.819 174.900 0.061 0.000 1.062 96 G CA 0.031 45.150 45.100 0.031 0.000 1.279 96 G HN 0.671 nan 8.290 nan 0.000 0.547 97 N N -0.385 118.377 118.700 0.102 0.000 2.307 97 N HA 0.473 5.214 4.740 0.002 0.000 0.248 97 N C 1.378 176.997 175.510 0.182 0.000 1.322 97 N CA 0.607 53.743 53.050 0.142 0.000 0.861 97 N CB 0.751 39.335 38.487 0.163 0.000 1.303 97 N HN 1.709 nan 8.380 nan 0.000 0.498 98 G N -0.708 108.192 108.800 0.167 0.000 2.160 98 G HA2 -0.307 3.654 3.960 0.002 0.000 0.251 98 G HA3 -0.307 3.654 3.960 0.002 0.000 0.251 98 G C -0.760 174.153 174.900 0.021 0.000 1.008 98 G CA 0.518 45.700 45.100 0.136 0.000 0.724 98 G HN 0.458 nan 8.290 nan 0.000 0.514 99 Y N -1.335 119.129 120.300 0.273 0.000 2.553 99 Y HA 0.660 5.211 4.550 0.002 0.000 0.347 99 Y C 0.371 176.327 175.900 0.094 0.000 1.019 99 Y CA -1.258 56.973 58.100 0.218 0.000 1.032 99 Y CB 1.706 40.244 38.460 0.131 0.000 1.284 99 Y HN 0.081 nan 8.280 nan 0.000 0.466 100 I N 2.602 123.347 120.570 0.291 0.000 2.382 100 I HA 0.357 4.528 4.170 0.002 0.000 0.286 100 I C -0.149 176.073 176.117 0.174 0.000 1.002 100 I CA -0.588 60.810 61.300 0.164 0.000 1.135 100 I CB 1.410 39.514 38.000 0.175 0.000 1.288 100 I HN 0.609 nan 8.210 nan 0.000 0.448 101 S N 4.578 120.346 115.700 0.114 0.000 2.686 101 S HA 0.548 5.019 4.470 0.002 0.000 0.270 101 S C 1.299 175.943 174.600 0.073 0.000 1.194 101 S CA -0.074 58.175 58.200 0.080 0.000 0.990 101 S CB 1.660 64.886 63.200 0.044 0.000 1.029 101 S HN 0.673 nan 8.310 nan 0.000 0.560 102 A N 0.743 123.594 122.820 0.053 0.000 1.902 102 A HA 0.152 4.473 4.320 0.002 0.000 0.217 102 A C 2.366 179.974 177.584 0.040 0.000 1.181 102 A CA 1.844 53.909 52.037 0.047 0.000 0.623 102 A CB -1.729 17.291 19.000 0.033 0.000 0.818 102 A HN 1.310 nan 8.150 nan 0.000 0.443 103 A N -0.450 122.387 122.820 0.029 0.000 1.930 103 A HA -0.135 4.186 4.320 0.002 0.000 0.217 103 A C 1.942 179.541 177.584 0.025 0.000 1.175 103 A CA 1.555 53.604 52.037 0.021 0.000 0.627 103 A CB -0.414 18.584 19.000 -0.003 0.000 0.815 103 A HN 0.635 nan 8.150 nan 0.000 0.443 104 E N -0.801 119.413 120.200 0.022 0.000 2.112 104 E HA -0.079 4.272 4.350 0.002 0.000 0.190 104 E C 1.978 178.591 176.600 0.023 0.000 0.979 104 E CA 0.927 57.336 56.400 0.015 0.000 0.814 104 E CB -0.155 29.555 29.700 0.016 0.000 0.762 104 E HN 0.612 nan 8.360 nan 0.000 0.460 105 L N 0.924 122.178 121.223 0.051 0.000 2.109 105 L HA -0.140 4.201 4.340 0.002 0.000 0.207 105 L C 2.674 179.543 176.870 -0.002 0.000 1.086 105 L CA 1.690 56.556 54.840 0.044 0.000 0.760 105 L CB -0.201 41.925 42.059 0.113 0.000 0.910 105 L HN -0.028 nan 8.230 nan 0.000 0.437 106 R N -1.280 119.235 120.500 0.026 0.000 2.120 106 R HA -0.211 4.130 4.340 0.002 0.000 0.234 106 R C 2.148 178.454 176.300 0.010 0.000 1.123 106 R CA 1.786 57.896 56.100 0.017 0.000 0.975 106 R CB -1.983 28.338 30.300 0.036 0.000 0.866 106 R HN 0.660 nan 8.270 nan 0.000 0.446 107 H N -0.445 118.580 119.070 -0.076 0.000 2.428 107 H HA 0.050 4.607 4.556 0.001 0.000 0.296 107 H C 1.965 177.218 175.328 -0.126 0.000 1.062 107 H CA 1.699 57.697 56.048 -0.085 0.000 1.350 107 H CB 0.364 30.083 29.762 -0.072 0.000 1.403 107 H HN 0.269 nan 8.280 nan 0.000 0.533 108 V N 0.652 120.485 119.914 -0.134 0.000 2.453 108 V HA -0.232 3.889 4.120 0.002 0.000 0.247 108 V C 2.547 178.509 176.094 -0.219 0.000 1.048 108 V CA 1.241 63.381 62.300 -0.267 0.000 1.049 108 V CB -0.409 31.061 31.823 -0.589 0.000 0.672 108 V HN 0.257 nan 8.190 nan 0.000 0.457 109 M N 0.996 120.497 119.600 -0.165 0.000 2.065 109 M HA -0.182 4.299 4.480 0.002 0.000 0.259 109 M C 2.448 178.677 176.300 -0.117 0.000 1.069 109 M CA 2.653 57.885 55.300 -0.113 0.000 1.110 109 M CB -0.771 31.787 32.600 -0.069 0.000 1.328 109 M HN 0.583 nan 8.290 nan 0.000 0.405 110 T N -2.318 112.156 114.554 -0.134 0.000 2.833 110 T HA -0.108 4.243 4.350 0.002 0.000 0.269 110 T C 1.673 176.277 174.700 -0.160 0.000 1.054 110 T CA 1.613 63.627 62.100 -0.143 0.000 1.135 110 T CB -0.809 67.958 68.868 -0.167 0.000 0.869 110 T HN 0.461 nan 8.240 nan 0.000 0.466 111 N N 0.743 119.328 118.700 -0.190 0.000 2.409 111 N HA 0.124 4.865 4.740 0.002 0.000 0.179 111 N C 1.514 176.955 175.510 -0.116 0.000 1.032 111 N CA 0.693 53.646 53.050 -0.162 0.000 0.898 111 N CB -0.057 38.330 38.487 -0.167 0.000 0.971 111 N HN 0.410 nan 8.380 nan 0.000 0.441 112 L N -0.435 120.717 121.223 -0.119 0.000 2.529 112 L HA 0.194 4.535 4.340 0.002 0.000 0.223 112 L C 0.714 177.523 176.870 -0.100 0.000 1.113 112 L CA 0.004 54.777 54.840 -0.111 0.000 0.861 112 L CB 0.341 42.330 42.059 -0.116 0.000 1.012 112 L HN 0.089 nan 8.230 nan 0.000 0.461 113 G N 0.900 109.645 108.800 -0.092 0.000 2.683 113 G HA2 -0.145 3.816 3.960 0.002 0.000 0.234 113 G HA3 -0.145 3.816 3.960 0.002 0.000 0.234 113 G C -0.423 174.435 174.900 -0.070 0.000 1.135 113 G CA -0.669 44.385 45.100 -0.077 0.000 0.975 113 G HN 0.167 nan 8.290 nan 0.000 0.511 114 E N -0.074 120.085 120.200 -0.068 0.000 2.216 114 E HA 0.597 4.948 4.350 0.002 0.000 0.260 114 E C 0.288 176.859 176.600 -0.049 0.000 0.880 114 E CA -0.222 56.145 56.400 -0.056 0.000 0.765 114 E CB 1.528 31.196 29.700 -0.053 0.000 1.174 114 E HN 0.783 nan 8.360 nan 0.000 0.417 115 K N 3.029 123.405 120.400 -0.041 0.000 2.227 115 K HA 0.687 5.008 4.320 0.002 0.000 0.280 115 K C 0.021 176.605 176.600 -0.027 0.000 1.041 115 K CA -0.415 55.851 56.287 -0.034 0.000 0.905 115 K CB 0.145 32.627 32.500 -0.031 0.000 1.068 115 K HN 0.548 nan 8.250 nan 0.000 0.470 116 L N -1.410 119.799 121.223 -0.023 0.000 2.672 116 L HA 0.630 4.971 4.340 0.002 0.000 0.256 116 L C 0.098 176.961 176.870 -0.012 0.000 0.946 116 L CA -1.060 53.770 54.840 -0.016 0.000 0.889 116 L CB 1.272 43.323 42.059 -0.014 0.000 1.441 116 L HN 0.614 nan 8.230 nan 0.000 0.418 117 T N -2.938 111.611 114.554 -0.008 0.000 2.748 117 T HA 0.339 4.690 4.350 0.002 0.000 0.304 117 T C 1.041 175.741 174.700 -0.000 0.000 1.041 117 T CA 0.409 62.507 62.100 -0.004 0.000 1.033 117 T CB 0.469 69.335 68.868 -0.003 0.000 0.995 117 T HN 0.855 nan 8.240 nan 0.000 0.536 118 D N -0.112 120.289 120.400 0.002 0.000 2.178 118 D HA 0.034 4.675 4.640 0.002 0.000 0.202 118 D C 2.342 178.646 176.300 0.007 0.000 0.974 118 D CA 1.715 55.719 54.000 0.006 0.000 0.841 118 D CB -1.247 39.557 40.800 0.007 0.000 0.953 118 D HN 0.899 nan 8.370 nan 0.000 0.478 119 E N 0.100 120.303 120.200 0.005 0.000 2.150 119 E HA -0.116 4.235 4.350 0.002 0.000 0.193 119 E C 1.883 178.487 176.600 0.007 0.000 0.985 119 E CA 1.342 57.745 56.400 0.006 0.000 0.814 119 E CB -0.662 29.040 29.700 0.003 0.000 0.752 119 E HN 0.762 nan 8.360 nan 0.000 0.466 120 E N -0.448 119.755 120.200 0.005 0.000 2.107 120 E HA -0.056 4.295 4.350 0.002 0.000 0.191 120 E C 2.208 178.814 176.600 0.010 0.000 0.982 120 E CA 0.918 57.321 56.400 0.005 0.000 0.809 120 E CB 0.089 29.789 29.700 0.000 0.000 0.756 120 E HN 0.382 nan 8.360 nan 0.000 0.459 121 V N 1.349 121.270 119.914 0.012 0.000 2.343 121 V HA -0.267 3.854 4.120 0.002 0.000 0.247 121 V C 1.347 177.457 176.094 0.028 0.000 1.051 121 V CA 2.185 64.497 62.300 0.020 0.000 1.036 121 V CB -0.406 31.430 31.823 0.020 0.000 0.654 121 V HN 0.237 nan 8.190 nan 0.000 0.451 122 D N -0.510 119.904 120.400 0.023 0.000 2.178 122 D HA -0.182 4.459 4.640 0.002 0.000 0.201 122 D C 2.185 178.500 176.300 0.025 0.000 0.980 122 D CA 1.180 55.195 54.000 0.025 0.000 0.842 122 D CB -0.077 40.734 40.800 0.019 0.000 0.948 122 D HN 0.537 nan 8.370 nan 0.000 0.472 123 E N -0.239 119.972 120.200 0.019 0.000 2.110 123 E HA -0.179 4.173 4.350 0.002 0.000 0.193 123 E C 1.873 178.485 176.600 0.020 0.000 0.988 123 E CA 0.754 57.164 56.400 0.016 0.000 0.804 123 E CB 0.074 29.780 29.700 0.010 0.000 0.745 123 E HN 0.284 nan 8.360 nan 0.000 0.458 124 M N 0.226 119.841 119.600 0.025 0.000 2.064 124 M HA -0.153 4.328 4.480 0.002 0.000 0.260 124 M C 2.837 179.162 176.300 0.042 0.000 1.073 124 M CA 1.691 57.009 55.300 0.029 0.000 1.124 124 M CB -0.588 32.033 32.600 0.036 0.000 1.326 124 M HN 0.313 nan 8.290 nan 0.000 0.410 125 I N 0.038 120.641 120.570 0.056 0.000 2.236 125 I HA -0.309 3.862 4.170 0.002 0.000 0.249 125 I C 2.337 178.489 176.117 0.060 0.000 1.102 125 I CA 2.466 63.809 61.300 0.073 0.000 1.365 125 I CB -1.524 36.522 38.000 0.076 0.000 1.051 125 I HN 0.366 nan 8.210 nan 0.000 0.420 126 R N -0.481 120.044 120.500 0.042 0.000 2.092 126 R HA -0.156 4.185 4.340 0.002 0.000 0.231 126 R C 2.387 178.704 176.300 0.029 0.000 1.119 126 R CA 1.553 57.673 56.100 0.034 0.000 0.970 126 R CB -0.139 30.176 30.300 0.024 0.000 0.864 126 R HN 0.761 nan 8.270 nan 0.000 0.440 127 E N 0.014 120.227 120.200 0.023 0.000 2.072 127 E HA -0.122 4.229 4.350 0.002 0.000 0.190 127 E C 1.809 178.417 176.600 0.013 0.000 0.982 127 E CA 1.151 57.559 56.400 0.013 0.000 0.803 127 E CB -0.089 29.614 29.700 0.005 0.000 0.755 127 E HN 0.374 nan 8.360 nan 0.000 0.453 128 A N 1.347 124.179 122.820 0.021 0.000 2.015 128 A HA -0.138 4.183 4.320 0.002 0.000 0.219 128 A C 1.040 178.649 177.584 0.042 0.000 1.163 128 A CA 0.667 52.717 52.037 0.022 0.000 0.646 128 A CB -0.320 18.699 19.000 0.033 0.000 0.806 128 A HN 0.070 nan 8.150 nan 0.000 0.448 129 D N -0.463 119.970 120.400 0.055 0.000 2.416 129 D HA 0.310 4.951 4.640 0.002 0.000 0.240 129 D C 0.817 177.147 176.300 0.049 0.000 1.250 129 D CA -0.152 53.889 54.000 0.068 0.000 0.967 129 D CB 0.066 40.909 40.800 0.072 0.000 1.059 129 D HN 0.152 nan 8.370 nan 0.000 0.512 130 I N 2.828 123.426 120.570 0.046 0.000 2.162 130 I HA -0.142 4.029 4.170 0.002 0.000 0.238 130 I C 1.969 178.108 176.117 0.035 0.000 1.076 130 I CA 1.229 62.548 61.300 0.032 0.000 1.353 130 I CB -0.370 37.644 38.000 0.022 0.000 1.063 130 I HN 0.525 nan 8.210 nan 0.000 0.408 131 D N 0.119 120.548 120.400 0.048 0.000 2.183 131 D HA 0.067 4.708 4.640 0.002 0.000 0.203 131 D C 1.456 177.781 176.300 0.041 0.000 0.969 131 D CA 1.038 55.066 54.000 0.046 0.000 0.842 131 D CB -0.375 40.461 40.800 0.060 0.000 0.957 131 D HN 0.342 nan 8.370 nan 0.000 0.484 132 G N 0.836 109.664 108.800 0.046 0.000 2.392 132 G HA2 -0.160 3.801 3.960 0.002 0.000 0.215 132 G HA3 -0.160 3.801 3.960 0.002 0.000 0.215 132 G C -0.082 174.834 174.900 0.027 0.000 1.097 132 G CA 0.131 45.251 45.100 0.034 0.000 0.840 132 G HN 0.574 nan 8.290 nan 0.000 0.492 133 D N -1.502 118.918 120.400 0.033 0.000 2.479 133 D HA 0.429 5.070 4.640 0.002 0.000 0.218 133 D C 1.615 177.907 176.300 -0.013 0.000 1.177 133 D CA 0.412 54.412 54.000 -0.001 0.000 0.830 133 D CB 0.187 40.973 40.800 -0.023 0.000 1.014 133 D HN 1.460 nan 8.370 nan 0.000 0.503 134 G N -1.071 107.741 108.800 0.020 0.000 2.221 134 G HA2 0.064 4.025 3.960 0.002 0.000 0.265 134 G HA3 0.064 4.025 3.960 0.002 0.000 0.265 134 G C 0.101 175.024 174.900 0.038 0.000 1.041 134 G CA 0.491 45.605 45.100 0.024 0.000 0.807 134 G HN 0.972 nan 8.290 nan 0.000 0.502 135 Q N -1.837 118.012 119.800 0.082 0.000 2.426 135 Q HA 0.758 5.099 4.340 0.002 0.000 0.278 135 Q C -0.660 175.533 176.000 0.322 0.000 1.007 135 Q CA -0.090 55.814 55.803 0.169 0.000 0.850 135 Q CB 1.869 30.644 28.738 0.061 0.000 1.427 135 Q HN 1.426 nan 8.270 nan 0.000 0.391 136 V N 3.357 123.482 119.914 0.352 0.000 2.334 136 V HA 0.379 4.500 4.120 0.002 0.000 0.267 136 V C 0.181 176.513 176.094 0.397 0.000 1.040 136 V CA -0.521 61.983 62.300 0.340 0.000 0.866 136 V CB 0.011 32.029 31.823 0.325 0.000 1.019 136 V HN 1.000 nan 8.190 nan 0.000 0.468 137 N N 3.006 121.856 118.700 0.250 0.000 2.408 137 N HA 0.117 4.858 4.740 0.002 0.000 0.260 137 N C 0.844 176.365 175.510 0.019 0.000 1.242 137 N CA -0.589 52.468 53.050 0.012 0.000 0.959 137 N CB 0.574 38.931 38.487 -0.217 0.000 1.201 137 N HN 0.449 nan 8.380 nan 0.000 0.511 138 Y N -0.107 119.900 120.300 -0.488 0.000 2.207 138 Y HA -0.176 4.375 4.550 0.002 0.000 0.287 138 Y C 1.591 177.337 175.900 -0.256 0.000 1.156 138 Y CA 1.789 59.424 58.100 -0.774 0.000 1.182 138 Y CB -0.095 37.728 38.460 -1.062 0.000 0.979 138 Y HN 0.578 nan 8.280 nan 0.000 0.521 139 E N 0.519 120.590 120.200 -0.214 0.000 2.110 139 E HA -0.214 4.137 4.350 0.002 0.000 0.193 139 E C 1.947 178.448 176.600 -0.164 0.000 0.988 139 E CA 1.820 58.104 56.400 -0.193 0.000 0.804 139 E CB -0.433 29.222 29.700 -0.074 0.000 0.745 139 E HN 0.696 nan 8.360 nan 0.000 0.458 140 E N -0.191 119.967 120.200 -0.069 0.000 2.158 140 E HA -0.036 4.315 4.350 0.002 0.000 0.191 140 E C 1.742 178.340 176.600 -0.004 0.000 0.982 140 E CA 0.118 56.509 56.400 -0.016 0.000 0.823 140 E CB -0.222 29.508 29.700 0.050 0.000 0.766 140 E HN 0.156 nan 8.360 nan 0.000 0.468 141 F N 0.778 120.645 119.950 -0.139 0.000 2.216 141 F HA -0.204 4.324 4.527 0.002 0.000 0.300 141 F C 1.824 177.490 175.800 -0.223 0.000 1.085 141 F CA 0.987 58.912 58.000 -0.125 0.000 1.326 141 F CB 0.231 39.229 39.000 -0.002 0.000 1.027 141 F HN -0.168 nan 8.300 nan 0.000 0.497 142 V N -0.100 119.717 119.914 -0.161 0.000 2.649 142 V HA -0.172 3.949 4.120 0.002 0.000 0.248 142 V C 2.088 178.075 176.094 -0.179 0.000 1.054 142 V CA 1.349 63.520 62.300 -0.214 0.000 1.073 142 V CB -0.487 31.128 31.823 -0.347 0.000 0.699 142 V HN 0.318 nan 8.190 nan 0.000 0.463 143 Q N -0.782 118.926 119.800 -0.154 0.000 2.230 143 Q HA -0.129 4.212 4.340 0.002 0.000 0.202 143 Q C 2.093 178.021 176.000 -0.121 0.000 0.963 143 Q CA 1.433 57.168 55.803 -0.114 0.000 0.866 143 Q CB -0.141 28.547 28.738 -0.083 0.000 0.931 143 Q HN 0.585 nan 8.270 nan 0.000 0.452 144 M N 0.081 119.584 119.600 -0.162 0.000 2.193 144 M HA -0.078 4.403 4.480 0.002 0.000 0.265 144 M C 2.146 178.320 176.300 -0.210 0.000 1.071 144 M CA 1.181 56.373 55.300 -0.179 0.000 1.140 144 M CB -0.056 32.413 32.600 -0.219 0.000 1.369 144 M HN 0.134 nan 8.290 nan 0.000 0.423 145 M N -0.637 118.793 119.600 -0.283 0.000 2.082 145 M HA -0.249 4.232 4.480 0.002 0.000 0.258 145 M C 1.611 177.815 176.300 -0.160 0.000 1.069 145 M CA 2.350 57.501 55.300 -0.249 0.000 1.102 145 M CB -0.320 32.131 32.600 -0.249 0.000 1.336 145 M HN 0.339 nan 8.290 nan 0.000 0.404 146 T N 0.615 115.091 114.554 -0.131 0.000 2.732 146 T HA 0.209 4.560 4.350 0.002 0.000 0.261 146 T C 0.915 175.567 174.700 -0.080 0.000 1.040 146 T CA 0.724 62.768 62.100 -0.093 0.000 1.145 146 T CB -0.709 68.113 68.868 -0.076 0.000 0.866 146 T HN 0.769 nan 8.240 nan 0.000 0.427 147 A N 0.000 122.772 122.820 -0.081 0.000 2.254 147 A HA 0.000 4.321 4.320 0.002 0.000 0.244 147 A CA 0.000 51.999 52.037 -0.064 0.000 0.836 147 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486