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 2rdp_1_A DATA FIRST_RESID 4 DATA SEQUENCE AXNERTVAEL EKLLRYIAAN LKQRGREILT NYPITPPQFV ALQWLLEEGD DATA SEQUENCE LTVGELSNKX YLACSTTTDL VDRXERNGLV ARVRDEHXXX VVRIRLLEKG DATA SEQUENCE ERIIEEVIEK RQRDLANVLE SFSDEEIVVF ERCLRKLHQE XTK 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.582 177.584 -0.003 0.000 1.274 4 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 4 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 7 E N 3.062 123.259 120.200 -0.006 0.000 2.152 7 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 7 E C 0.868 177.463 176.600 -0.010 0.000 0.983 7 E CA 0.508 56.903 56.400 -0.008 0.000 0.818 7 E CB 0.100 29.796 29.700 -0.006 0.000 0.758 7 E HN 0.531 nan 8.360 nan 0.000 0.467 8 R N 0.653 121.148 120.500 -0.008 0.000 2.083 8 R HA -0.075 4.264 4.340 -0.000 0.000 0.237 8 R C 2.445 178.737 176.300 -0.013 0.000 1.137 8 R CA 2.071 58.166 56.100 -0.009 0.000 0.951 8 R CB -0.567 29.729 30.300 -0.007 0.000 0.851 8 R HN 0.207 nan 8.270 nan 0.000 0.434 9 T N 0.777 115.325 114.554 -0.010 0.000 2.737 9 T HA -0.069 4.281 4.350 -0.000 0.000 0.265 9 T C 2.050 176.741 174.700 -0.016 0.000 1.038 9 T CA 1.188 63.282 62.100 -0.011 0.000 1.144 9 T CB -0.133 68.731 68.868 -0.006 0.000 0.866 9 T HN -0.014 nan 8.240 nan 0.000 0.434 10 V N 1.802 121.707 119.914 -0.014 0.000 2.343 10 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 10 V C 2.888 178.966 176.094 -0.026 0.000 1.051 10 V CA 1.683 63.973 62.300 -0.017 0.000 1.036 10 V CB -1.209 30.606 31.823 -0.013 0.000 0.654 10 V HN 0.524 nan 8.190 nan 0.000 0.451 11 A N -0.365 122.439 122.820 -0.027 0.000 1.908 11 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 11 A C 2.195 179.745 177.584 -0.057 0.000 1.181 11 A CA 1.802 53.817 52.037 -0.036 0.000 0.627 11 A CB -0.443 18.542 19.000 -0.026 0.000 0.818 11 A HN 0.530 nan 8.150 nan 0.000 0.445 12 E N 0.089 120.259 120.200 -0.050 0.000 2.051 12 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 12 E C 2.086 178.637 176.600 -0.083 0.000 0.991 12 E CA 1.134 57.494 56.400 -0.067 0.000 0.799 12 E CB -0.538 29.137 29.700 -0.040 0.000 0.748 12 E HN 0.688 nan 8.360 nan 0.000 0.449 13 L N 1.056 122.247 121.223 -0.053 0.000 2.056 13 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 13 L C 2.680 179.515 176.870 -0.059 0.000 1.078 13 L CA 1.041 55.856 54.840 -0.042 0.000 0.749 13 L CB -0.380 41.668 42.059 -0.018 0.000 0.901 13 L HN 0.106 nan 8.230 nan 0.000 0.433 14 E N 1.043 121.206 120.200 -0.062 0.000 2.058 14 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 14 E C 2.107 178.636 176.600 -0.118 0.000 0.997 14 E CA 1.604 57.966 56.400 -0.064 0.000 0.801 14 E CB 0.072 29.744 29.700 -0.048 0.000 0.746 14 E HN 0.340 nan 8.360 nan 0.000 0.450 15 K N 0.157 120.438 120.400 -0.197 0.000 2.001 15 K HA -0.147 4.173 4.320 -0.000 0.000 0.214 15 K C 2.548 178.787 176.600 -0.602 0.000 1.050 15 K CA 1.599 57.628 56.287 -0.431 0.000 0.934 15 K CB -0.247 31.983 32.500 -0.450 0.000 0.718 15 K HN 0.096 nan 8.250 nan 0.000 0.443 16 L N 0.776 121.777 121.223 -0.370 0.000 1.990 16 L HA -0.275 4.064 4.340 -0.000 0.000 0.213 16 L C 2.434 179.276 176.870 -0.047 0.000 1.072 16 L CA 1.396 56.125 54.840 -0.185 0.000 0.755 16 L CB -0.478 41.546 42.059 -0.058 0.000 0.889 16 L HN 0.269 nan 8.230 nan 0.000 0.432 17 L N -0.846 120.358 121.223 -0.033 0.000 2.042 17 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 17 L C 2.842 179.741 176.870 0.048 0.000 1.076 17 L CA 1.283 56.137 54.840 0.022 0.000 0.749 17 L CB -0.445 41.622 42.059 0.013 0.000 0.893 17 L HN 0.249 nan 8.230 nan 0.000 0.432 18 R N -1.050 119.467 120.500 0.027 0.000 2.073 18 R HA -0.211 4.129 4.340 -0.000 0.000 0.234 18 R C 2.469 178.906 176.300 0.228 0.000 1.134 18 R CA 1.651 57.808 56.100 0.095 0.000 0.952 18 R CB -0.244 30.098 30.300 0.071 0.000 0.850 18 R HN 0.180 nan 8.270 nan 0.000 0.433 19 Y N 0.683 121.001 120.300 0.029 0.000 2.097 19 Y HA -0.193 4.357 4.550 -0.000 0.000 0.282 19 Y C 2.230 178.150 175.900 0.033 0.000 1.152 19 Y CA 0.900 59.017 58.100 0.029 0.000 1.136 19 Y CB -0.754 37.724 38.460 0.029 0.000 0.975 19 Y HN 0.071 nan 8.280 nan 0.000 0.498 20 I N -0.274 120.432 120.570 0.227 0.000 2.163 20 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 20 I C 2.570 178.753 176.117 0.110 0.000 1.085 20 I CA 1.469 62.858 61.300 0.148 0.000 1.347 20 I CB -0.597 37.484 38.000 0.136 0.000 1.044 20 I HN 0.130 nan 8.210 nan 0.000 0.408 21 A N 0.417 123.299 122.820 0.103 0.000 1.933 21 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 21 A C 2.496 180.122 177.584 0.070 0.000 1.175 21 A CA 1.764 53.848 52.037 0.079 0.000 0.628 21 A CB -0.803 18.241 19.000 0.074 0.000 0.814 21 A HN 0.448 nan 8.150 nan 0.000 0.444 22 A N 0.183 123.052 122.820 0.082 0.000 1.930 22 A HA -0.189 4.130 4.320 -0.000 0.000 0.217 22 A C 2.075 179.679 177.584 0.033 0.000 1.175 22 A CA 1.695 53.765 52.037 0.055 0.000 0.627 22 A CB -0.591 18.441 19.000 0.054 0.000 0.815 22 A HN 0.633 nan 8.150 nan 0.000 0.443 23 N N -0.164 118.561 118.700 0.041 0.000 2.171 23 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 23 N C 1.646 177.167 175.510 0.019 0.000 1.021 23 N CA 1.236 54.301 53.050 0.023 0.000 0.854 23 N CB -0.232 38.275 38.487 0.033 0.000 0.994 23 N HN 0.261 nan 8.380 nan 0.000 0.426 24 L N 2.350 123.591 121.223 0.029 0.000 2.083 24 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 24 L C 2.528 179.398 176.870 0.001 0.000 1.083 24 L CA 1.519 56.369 54.840 0.017 0.000 0.752 24 L CB -0.845 41.232 42.059 0.031 0.000 0.899 24 L HN 0.216 nan 8.230 nan 0.000 0.433 25 K N -1.186 119.221 120.400 0.012 0.000 2.025 25 K HA -0.257 4.063 4.320 -0.000 0.000 0.207 25 K C 2.177 178.771 176.600 -0.011 0.000 1.049 25 K CA 1.572 57.863 56.287 0.006 0.000 0.933 25 K CB -0.076 32.438 32.500 0.023 0.000 0.714 25 K HN 0.210 nan 8.250 nan 0.000 0.438 26 Q N 1.163 120.959 119.800 -0.007 0.000 2.079 26 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 26 Q C 1.946 177.932 176.000 -0.024 0.000 0.974 26 Q CA 1.690 57.485 55.803 -0.013 0.000 0.840 26 Q CB -0.064 28.668 28.738 -0.010 0.000 0.898 26 Q HN 0.291 nan 8.270 nan 0.000 0.430 27 R N -0.805 119.681 120.500 -0.024 0.000 2.103 27 R HA -0.139 4.201 4.340 -0.000 0.000 0.242 27 R C 2.308 178.573 176.300 -0.059 0.000 1.142 27 R CA 1.359 57.440 56.100 -0.033 0.000 0.960 27 R CB -0.883 29.400 30.300 -0.028 0.000 0.858 27 R HN 0.475 nan 8.270 nan 0.000 0.439 28 G N 1.039 109.789 108.800 -0.082 0.000 2.446 28 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.217 28 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.217 28 G C 1.337 176.155 174.900 -0.135 0.000 1.168 28 G CA 0.484 45.492 45.100 -0.155 0.000 0.771 28 G HN 0.134 nan 8.290 nan 0.000 0.551 29 R N 0.713 121.169 120.500 -0.075 0.000 2.083 29 R HA -0.041 4.299 4.340 -0.000 0.000 0.237 29 R C 2.424 178.707 176.300 -0.029 0.000 1.137 29 R CA 1.394 57.468 56.100 -0.043 0.000 0.951 29 R CB -1.007 29.281 30.300 -0.021 0.000 0.851 29 R HN 0.555 nan 8.270 nan 0.000 0.434 30 E N 0.289 120.472 120.200 -0.027 0.000 2.051 30 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 30 E C 2.151 178.748 176.600 -0.005 0.000 0.991 30 E CA 1.061 57.451 56.400 -0.017 0.000 0.799 30 E CB -0.205 29.485 29.700 -0.018 0.000 0.748 30 E HN 0.255 nan 8.360 nan 0.000 0.449 31 I N 0.918 121.483 120.570 -0.009 0.000 2.226 31 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 31 I C 2.183 178.382 176.117 0.136 0.000 1.100 31 I CA 1.018 62.343 61.300 0.041 0.000 1.374 31 I CB -0.072 37.913 38.000 -0.024 0.000 1.057 31 I HN 0.125 nan 8.210 nan 0.000 0.413 32 L N 0.376 121.633 121.223 0.057 0.000 2.465 32 L HA -0.111 4.229 4.340 -0.000 0.000 0.224 32 L C 2.566 179.505 176.870 0.115 0.000 1.145 32 L CA 1.139 56.058 54.840 0.131 0.000 0.834 32 L CB -0.735 41.328 42.059 0.007 0.000 0.944 32 L HN 0.451 nan 8.230 nan 0.000 0.451 33 T N -3.845 110.734 114.554 0.041 0.000 2.929 33 T HA -0.132 4.218 4.350 -0.000 0.000 0.271 33 T C 1.367 176.031 174.700 -0.060 0.000 1.085 33 T CA 0.982 63.080 62.100 -0.003 0.000 1.125 33 T CB -0.287 68.570 68.868 -0.017 0.000 0.874 33 T HN 0.293 nan 8.240 nan 0.000 0.494 34 N N 0.494 119.110 118.700 -0.140 0.000 2.314 34 N HA 0.157 4.897 4.740 -0.000 0.000 0.200 34 N C -1.056 174.022 175.510 -0.719 0.000 1.135 34 N CA 0.094 52.898 53.050 -0.409 0.000 0.835 34 N CB 0.160 38.346 38.487 -0.501 0.000 0.989 34 N HN 0.523 nan 8.380 nan 0.000 0.478 35 Y N 0.038 120.333 120.300 -0.008 0.000 2.499 35 Y HA 0.351 4.901 4.550 -0.000 0.000 0.347 35 Y C -1.797 174.110 175.900 0.012 0.000 0.987 35 Y CA -2.148 55.955 58.100 0.004 0.000 1.044 35 Y CB 1.733 40.198 38.460 0.009 0.000 1.245 35 Y HN -0.131 nan 8.280 nan 0.000 0.461 36 P HA 0.101 nan 4.420 nan 0.000 0.259 36 P C -0.451 176.911 177.300 0.103 0.000 1.480 36 P CA 0.618 63.776 63.100 0.097 0.000 0.842 36 P CB -0.258 31.485 31.700 0.072 0.000 1.513 37 I N -3.199 117.451 120.570 0.134 0.000 2.910 37 I HA 0.665 4.835 4.170 -0.000 0.000 0.310 37 I C 0.066 176.247 176.117 0.107 0.000 1.043 37 I CA -1.130 60.238 61.300 0.114 0.000 1.053 37 I CB 2.151 40.227 38.000 0.127 0.000 1.242 37 I HN -0.257 nan 8.210 nan 0.000 0.452 38 T N -0.678 113.935 114.554 0.098 0.000 2.936 38 T HA 0.526 4.876 4.350 -0.000 0.000 0.282 38 T C -2.065 172.705 174.700 0.116 0.000 1.003 38 T CA -1.846 60.306 62.100 0.088 0.000 1.005 38 T CB 1.511 70.421 68.868 0.070 0.000 1.097 38 T HN 0.457 nan 8.240 nan 0.000 0.532 39 P HA 0.001 nan 4.420 nan 0.000 0.215 39 P C -1.505 175.905 177.300 0.184 0.000 1.157 39 P CA 1.358 64.537 63.100 0.133 0.000 0.874 39 P CB -1.218 30.532 31.700 0.084 0.000 0.790 40 P HA -0.088 nan 4.420 nan 0.000 0.221 40 P C 1.520 178.890 177.300 0.117 0.000 1.150 40 P CA 1.325 64.501 63.100 0.128 0.000 0.800 40 P CB -0.422 31.336 31.700 0.097 0.000 0.787 41 Q N -1.517 118.352 119.800 0.114 0.000 2.079 41 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 41 Q C 1.970 178.026 176.000 0.093 0.000 0.974 41 Q CA 1.029 56.888 55.803 0.092 0.000 0.840 41 Q CB -0.750 28.040 28.738 0.086 0.000 0.898 41 Q HN 0.178 nan 8.270 nan 0.000 0.430 42 F N 1.252 121.206 119.950 0.007 0.000 2.043 42 F HA -0.317 4.210 4.527 0.000 0.000 0.297 42 F C 1.992 177.774 175.800 -0.031 0.000 1.118 42 F CA 1.581 59.565 58.000 -0.026 0.000 1.202 42 F CB -0.483 38.494 39.000 -0.039 0.000 0.965 42 F HN -0.182 nan 8.300 nan 0.000 0.482 43 V N 0.746 120.613 119.914 -0.078 0.000 2.287 43 V HA -0.352 3.767 4.120 -0.000 0.000 0.248 43 V C 2.778 178.825 176.094 -0.077 0.000 1.053 43 V CA 2.003 64.211 62.300 -0.154 0.000 1.027 43 V CB -1.781 30.108 31.823 0.110 0.000 0.646 43 V HN 0.564 nan 8.190 nan 0.000 0.447 44 A N -0.149 122.700 122.820 0.049 0.000 1.865 44 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 44 A C 2.233 179.834 177.584 0.028 0.000 1.191 44 A CA 2.119 54.218 52.037 0.103 0.000 0.623 44 A CB -0.644 18.397 19.000 0.068 0.000 0.826 44 A HN 0.500 nan 8.150 nan 0.000 0.444 45 L N -0.527 120.651 121.223 -0.074 0.000 2.017 45 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 45 L C 2.955 179.710 176.870 -0.192 0.000 1.073 45 L CA 1.760 56.535 54.840 -0.108 0.000 0.745 45 L CB -0.606 41.391 42.059 -0.103 0.000 0.894 45 L HN 0.604 nan 8.230 nan 0.000 0.432 46 Q N 0.001 119.554 119.800 -0.413 0.000 2.135 46 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 46 Q C 2.119 177.911 176.000 -0.346 0.000 0.981 46 Q CA 1.961 57.462 55.803 -0.503 0.000 0.856 46 Q CB -0.335 27.859 28.738 -0.906 0.000 0.902 46 Q HN 0.561 nan 8.270 nan 0.000 0.425 47 W N 0.747 121.933 121.300 -0.189 0.000 2.358 47 W HA -0.103 4.557 4.660 0.001 0.000 0.303 47 W C 2.352 178.812 176.519 -0.098 0.000 1.208 47 W CA 0.571 57.841 57.345 -0.124 0.000 1.274 47 W CB -0.158 29.237 29.460 -0.108 0.000 1.138 47 W HN 0.119 nan 8.180 nan 0.000 0.515 48 L N -0.608 120.696 121.223 0.135 0.000 2.093 48 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 48 L C 2.361 179.244 176.870 0.021 0.000 1.085 48 L CA 0.719 55.597 54.840 0.063 0.000 0.755 48 L CB -1.013 41.063 42.059 0.029 0.000 0.904 48 L HN 0.047 nan 8.230 nan 0.000 0.435 49 L N 0.263 121.471 121.223 -0.025 0.000 1.994 49 L HA -0.232 4.107 4.340 -0.000 0.000 0.208 49 L C 2.522 179.375 176.870 -0.029 0.000 1.071 49 L CA 1.908 56.721 54.840 -0.044 0.000 0.745 49 L CB -0.420 41.584 42.059 -0.091 0.000 0.892 49 L HN 0.211 nan 8.230 nan 0.000 0.431 50 E N -0.303 119.876 120.200 -0.035 0.000 2.017 50 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 50 E C 1.993 178.622 176.600 0.049 0.000 0.997 50 E CA 1.873 58.268 56.400 -0.008 0.000 0.804 50 E CB -0.166 29.513 29.700 -0.035 0.000 0.757 50 E HN 0.524 nan 8.360 nan 0.000 0.448 51 E N -0.322 119.940 120.200 0.103 0.000 2.447 51 E HA 0.184 4.534 4.350 -0.000 0.000 0.195 51 E C 1.013 177.643 176.600 0.050 0.000 1.028 51 E CA 0.640 57.098 56.400 0.097 0.000 0.876 51 E CB 0.446 30.230 29.700 0.139 0.000 0.885 51 E HN 0.330 nan 8.360 nan 0.000 0.500 52 G N 2.024 110.846 108.800 0.038 0.000 2.615 52 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.218 52 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.218 52 G C -0.893 174.018 174.900 0.018 0.000 1.339 52 G CA -0.390 44.722 45.100 0.021 0.000 0.884 52 G HN 0.125 nan 8.290 nan 0.000 0.559 53 D N 0.522 120.927 120.400 0.009 0.000 2.533 53 D HA 0.427 5.067 4.640 -0.000 0.000 0.236 53 D C 0.671 176.969 176.300 -0.004 0.000 1.137 53 D CA 0.791 54.792 54.000 0.003 0.000 0.867 53 D CB 0.482 41.283 40.800 0.002 0.000 1.170 53 D HN 0.563 nan 8.370 nan 0.000 0.474 54 L N 1.443 122.659 121.223 -0.011 0.000 2.401 54 L HA 0.357 4.696 4.340 -0.000 0.000 0.266 54 L C 0.846 177.696 176.870 -0.034 0.000 0.991 54 L CA -1.004 53.817 54.840 -0.032 0.000 0.818 54 L CB 2.127 44.158 42.059 -0.047 0.000 1.321 54 L HN 0.372 nan 8.230 nan 0.000 0.413 55 T N -1.455 113.073 114.554 -0.044 0.000 2.766 55 T HA 0.180 4.530 4.350 -0.000 0.000 0.295 55 T C 1.212 175.881 174.700 -0.052 0.000 1.024 55 T CA -0.700 61.375 62.100 -0.040 0.000 1.018 55 T CB 1.284 70.128 68.868 -0.039 0.000 1.002 55 T HN 0.252 nan 8.240 nan 0.000 0.532 56 V N 2.138 122.026 119.914 -0.043 0.000 2.427 56 V HA -0.006 4.114 4.120 -0.000 0.000 0.248 56 V C 2.893 178.948 176.094 -0.065 0.000 1.051 56 V CA 2.242 64.514 62.300 -0.046 0.000 1.048 56 V CB -1.580 30.225 31.823 -0.030 0.000 0.666 56 V HN 1.123 nan 8.190 nan 0.000 0.456 57 G N -0.241 108.522 108.800 -0.062 0.000 2.446 57 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 57 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 57 G C 1.451 176.284 174.900 -0.111 0.000 1.168 57 G CA 0.927 45.983 45.100 -0.074 0.000 0.771 57 G HN 0.585 nan 8.290 nan 0.000 0.551 58 E N -0.292 119.837 120.200 -0.117 0.000 2.072 58 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 58 E C 2.394 178.850 176.600 -0.240 0.000 0.985 58 E CA 0.647 56.948 56.400 -0.165 0.000 0.801 58 E CB -0.167 29.453 29.700 -0.134 0.000 0.750 58 E HN 0.338 nan 8.360 nan 0.000 0.452 59 L N 1.384 122.490 121.223 -0.194 0.000 2.056 59 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 59 L C 2.421 179.134 176.870 -0.262 0.000 1.078 59 L CA 2.166 56.868 54.840 -0.230 0.000 0.749 59 L CB -0.639 41.353 42.059 -0.112 0.000 0.901 59 L HN 0.086 nan 8.230 nan 0.000 0.433 60 S N -1.049 114.542 115.700 -0.181 0.000 2.383 60 S HA -0.154 4.316 4.470 -0.000 0.000 0.227 60 S C 1.853 176.312 174.600 -0.235 0.000 1.026 60 S CA 1.105 59.211 58.200 -0.156 0.000 0.981 60 S CB -0.813 62.333 63.200 -0.090 0.000 0.818 60 S HN 0.530 nan 8.310 nan 0.000 0.472 61 N N 1.879 120.413 118.700 -0.277 0.000 2.223 61 N HA 0.071 4.810 4.740 -0.000 0.000 0.185 61 N C 0.728 175.850 175.510 -0.647 0.000 1.016 61 N CA 0.847 53.681 53.050 -0.360 0.000 0.863 61 N CB -0.335 37.993 38.487 -0.266 0.000 0.983 61 N HN 0.602 nan 8.380 nan 0.000 0.429 65 L N 0.555 121.812 121.223 0.058 0.000 2.334 65 L HA 0.920 5.259 4.340 -0.000 0.000 0.270 65 L C 0.746 177.628 176.870 0.020 0.000 1.018 65 L CA -1.375 53.493 54.840 0.047 0.000 0.811 65 L CB 1.447 43.525 42.059 0.031 0.000 1.271 65 L HN 0.242 nan 8.230 nan 0.000 0.443 66 A N 0.172 123.006 122.820 0.023 0.000 2.466 66 A HA 0.066 4.386 4.320 -0.000 0.000 0.238 66 A C 1.162 178.745 177.584 -0.002 0.000 1.074 66 A CA -0.329 51.713 52.037 0.009 0.000 0.774 66 A CB 0.212 19.220 19.000 0.013 0.000 1.015 66 A HN 0.985 nan 8.150 nan 0.000 0.498 67 C N 0.587 119.882 119.300 -0.009 0.000 2.401 67 C HA -0.164 4.295 4.460 -0.000 0.000 0.276 67 C C 3.220 178.206 174.990 -0.007 0.000 1.233 67 C CA 1.810 60.820 59.018 -0.014 0.000 1.753 67 C CB -1.552 26.179 27.740 -0.016 0.000 2.029 67 C HN 1.054 nan 8.230 nan 0.000 0.478 68 S N 0.663 116.363 115.700 -0.001 0.000 2.359 68 S HA -0.209 4.261 4.470 -0.000 0.000 0.224 68 S C 1.592 176.196 174.600 0.007 0.000 1.035 68 S CA 2.354 60.555 58.200 0.003 0.000 1.018 68 S CB -1.165 62.038 63.200 0.005 0.000 0.876 68 S HN 0.641 nan 8.310 nan 0.000 0.448 69 T N 2.140 116.700 114.554 0.010 0.000 2.684 69 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 69 T C 2.007 176.716 174.700 0.015 0.000 1.036 69 T CA 2.006 64.116 62.100 0.016 0.000 1.148 69 T CB -1.162 67.720 68.868 0.023 0.000 0.863 69 T HN 0.615 nan 8.240 nan 0.000 0.436 70 T N 1.739 116.296 114.554 0.006 0.000 2.867 70 T HA -0.071 4.278 4.350 -0.000 0.000 0.268 70 T C 2.264 176.965 174.700 0.001 0.000 1.057 70 T CA 1.367 63.468 62.100 0.001 0.000 1.136 70 T CB -0.559 68.298 68.868 -0.018 0.000 0.874 70 T HN 0.409 nan 8.240 nan 0.000 0.466 71 T N 2.057 116.611 114.554 -0.000 0.000 2.777 71 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 71 T C 1.684 176.388 174.700 0.006 0.000 1.040 71 T CA 1.097 63.198 62.100 0.000 0.000 1.141 71 T CB -0.400 68.467 68.868 -0.002 0.000 0.868 71 T HN 0.322 nan 8.240 nan 0.000 0.444 72 D N 1.040 121.446 120.400 0.010 0.000 2.149 72 D HA -0.049 4.591 4.640 -0.000 0.000 0.198 72 D C 2.012 178.322 176.300 0.017 0.000 0.990 72 D CA 0.572 54.580 54.000 0.013 0.000 0.839 72 D CB -0.444 40.365 40.800 0.015 0.000 0.948 72 D HN 0.192 nan 8.370 nan 0.000 0.460 73 L N 0.495 121.730 121.223 0.020 0.000 2.005 73 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 73 L C 2.266 179.150 176.870 0.023 0.000 1.072 73 L CA 1.265 56.121 54.840 0.026 0.000 0.744 73 L CB -0.458 41.620 42.059 0.032 0.000 0.895 73 L HN -0.132 nan 8.230 nan 0.000 0.433 74 V N 0.147 120.071 119.914 0.016 0.000 2.287 74 V HA -0.332 3.787 4.120 -0.000 0.000 0.248 74 V C 2.324 178.425 176.094 0.012 0.000 1.053 74 V CA 2.024 64.331 62.300 0.012 0.000 1.027 74 V CB -0.897 30.929 31.823 0.005 0.000 0.646 74 V HN 0.477 nan 8.190 nan 0.000 0.447 75 D N -0.598 119.809 120.400 0.011 0.000 2.133 75 D HA -0.129 4.511 4.640 -0.000 0.000 0.192 75 D C 1.682 177.990 176.300 0.014 0.000 1.001 75 D CA 0.999 55.005 54.000 0.011 0.000 0.844 75 D CB -0.285 40.520 40.800 0.009 0.000 0.944 75 D HN 0.241 nan 8.370 nan 0.000 0.447 79 R N 0.887 121.394 120.500 0.013 0.000 2.091 79 R HA -0.001 4.338 4.340 -0.000 0.000 0.238 79 R C 1.057 177.366 176.300 0.014 0.000 1.136 79 R CA 2.062 58.170 56.100 0.012 0.000 0.959 79 R CB -0.035 30.273 30.300 0.013 0.000 0.856 79 R HN 0.108 nan 8.270 nan 0.000 0.437 80 N N -0.624 118.087 118.700 0.018 0.000 2.370 80 N HA 0.073 4.812 4.740 -0.000 0.000 0.198 80 N C 0.439 175.961 175.510 0.020 0.000 1.156 80 N CA 0.969 54.031 53.050 0.020 0.000 0.839 80 N CB 0.971 39.474 38.487 0.026 0.000 0.989 80 N HN 0.399 nan 8.380 nan 0.000 0.468 81 G N 0.686 109.496 108.800 0.017 0.000 2.179 81 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 81 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 81 G C 0.773 175.683 174.900 0.016 0.000 1.010 81 G CA 0.423 45.532 45.100 0.015 0.000 0.736 81 G HN 0.400 nan 8.290 nan 0.000 0.513 82 L N -0.992 120.242 121.223 0.018 0.000 2.307 82 L HA 0.350 4.690 4.340 -0.000 0.000 0.211 82 L C 1.438 178.315 176.870 0.012 0.000 1.099 82 L CA 1.154 56.005 54.840 0.018 0.000 0.816 82 L CB -0.044 42.029 42.059 0.024 0.000 0.952 82 L HN 0.543 nan 8.230 nan 0.000 0.455 83 V N -3.997 115.924 119.914 0.011 0.000 3.114 83 V HA 0.923 5.043 4.120 -0.000 0.000 0.308 83 V C -0.966 175.132 176.094 0.006 0.000 1.168 83 V CA -0.748 61.556 62.300 0.008 0.000 1.015 83 V CB 1.775 33.602 31.823 0.008 0.000 1.050 83 V HN -0.083 nan 8.190 nan 0.000 0.433 84 A N 2.500 125.322 122.820 0.003 0.000 2.384 84 A HA 0.908 5.228 4.320 -0.000 0.000 0.312 84 A C -0.337 177.247 177.584 -0.000 0.000 1.113 84 A CA -1.090 50.948 52.037 0.002 0.000 0.779 84 A CB 1.701 20.701 19.000 0.000 0.000 1.307 84 A HN 0.931 nan 8.150 nan 0.000 0.436 85 R N 0.220 120.719 120.500 -0.001 0.000 2.297 85 R HA 0.560 4.900 4.340 -0.000 0.000 0.308 85 R C -1.406 174.891 176.300 -0.005 0.000 1.029 85 R CA -0.298 55.800 56.100 -0.004 0.000 0.929 85 R CB 1.461 31.759 30.300 -0.004 0.000 1.046 85 R HN 0.401 nan 8.270 nan 0.000 0.461 86 V N 4.736 124.646 119.914 -0.007 0.000 2.482 86 V HA 0.298 4.418 4.120 -0.000 0.000 0.295 86 V C -0.106 175.982 176.094 -0.010 0.000 1.026 86 V CA -1.011 61.283 62.300 -0.009 0.000 0.856 86 V CB 1.527 33.345 31.823 -0.008 0.000 1.001 86 V HN 0.793 nan 8.190 nan 0.000 0.424 87 R N 2.155 122.647 120.500 -0.013 0.000 2.531 87 R HA 0.468 4.808 4.340 -0.000 0.000 0.273 87 R C -0.469 175.820 176.300 -0.018 0.000 1.070 87 R CA -0.772 55.320 56.100 -0.013 0.000 1.112 87 R CB 0.765 31.056 30.300 -0.014 0.000 1.049 87 R HN 0.498 nan 8.270 nan 0.000 0.508 88 D N 1.435 121.828 120.400 -0.011 0.000 2.449 88 D HA -0.046 4.593 4.640 -0.000 0.000 0.236 88 D C 0.663 176.928 176.300 -0.059 0.000 1.149 88 D CA 0.344 54.335 54.000 -0.014 0.000 0.878 88 D CB 0.892 41.709 40.800 0.028 0.000 1.198 88 D HN 0.609 nan 8.370 nan 0.000 0.446 89 E N 0.978 121.091 120.200 -0.146 0.000 2.112 89 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 89 E C 0.279 176.745 176.600 -0.224 0.000 0.979 89 E CA 0.662 56.924 56.400 -0.231 0.000 0.814 89 E CB 0.062 29.541 29.700 -0.367 0.000 0.762 89 E HN 0.540 nan 8.360 nan 0.000 0.460 95 V N 5.460 125.370 119.914 -0.007 0.000 2.540 95 V HA 0.645 4.765 4.120 -0.000 0.000 0.302 95 V C 0.015 176.103 176.094 -0.011 0.000 1.035 95 V CA -0.667 61.628 62.300 -0.008 0.000 0.873 95 V CB 2.319 34.137 31.823 -0.009 0.000 0.992 95 V HN 0.837 nan 8.190 nan 0.000 0.428 96 R N 3.839 124.333 120.500 -0.009 0.000 2.732 96 R HA 0.649 4.988 4.340 -0.000 0.000 0.278 96 R C -1.223 175.072 176.300 -0.008 0.000 0.976 96 R CA -1.008 55.085 56.100 -0.011 0.000 0.963 96 R CB 1.952 32.247 30.300 -0.008 0.000 1.150 96 R HN 0.439 nan 8.270 nan 0.000 0.478 97 I N 2.152 122.716 120.570 -0.009 0.000 2.365 97 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 97 I C 0.356 176.472 176.117 -0.001 0.000 1.004 97 I CA -0.316 60.982 61.300 -0.004 0.000 1.311 97 I CB 0.874 38.872 38.000 -0.004 0.000 1.401 97 I HN 0.506 nan 8.210 nan 0.000 0.491 98 R N 5.844 126.344 120.500 0.000 0.000 2.480 98 R HA 0.436 4.776 4.340 -0.000 0.000 0.306 98 R C -1.120 175.181 176.300 0.002 0.000 0.958 98 R CA -0.947 55.154 56.100 0.001 0.000 0.861 98 R CB 1.432 31.732 30.300 -0.000 0.000 1.171 98 R HN 0.428 nan 8.270 nan 0.000 0.445 99 L N 5.689 126.913 121.223 0.002 0.000 2.615 99 L HA 0.094 4.434 4.340 -0.000 0.000 0.271 99 L C -0.583 176.287 176.870 -0.000 0.000 1.183 99 L CA 0.757 55.597 54.840 -0.001 0.000 0.933 99 L CB 0.147 42.202 42.059 -0.006 0.000 1.199 99 L HN 0.597 nan 8.230 nan 0.000 0.487 100 L N 4.278 125.502 121.223 0.002 0.000 2.456 100 L HA 0.158 4.498 4.340 -0.000 0.000 0.257 100 L C 1.598 178.470 176.870 0.004 0.000 1.162 100 L CA -0.218 54.624 54.840 0.003 0.000 0.808 100 L CB 0.539 42.602 42.059 0.006 0.000 1.136 100 L HN 0.696 nan 8.230 nan 0.000 0.466 101 E N 1.182 121.385 120.200 0.005 0.000 2.118 101 E HA -0.268 4.081 4.350 -0.000 0.000 0.195 101 E C 1.919 178.524 176.600 0.010 0.000 0.992 101 E CA 1.716 58.119 56.400 0.006 0.000 0.804 101 E CB 0.158 29.862 29.700 0.006 0.000 0.741 101 E HN 0.563 nan 8.360 nan 0.000 0.458 102 K N -0.300 120.108 120.400 0.013 0.000 2.057 102 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 102 K C 2.103 178.716 176.600 0.022 0.000 1.049 102 K CA 1.506 57.804 56.287 0.020 0.000 0.931 102 K CB -0.364 32.149 32.500 0.021 0.000 0.714 102 K HN 0.202 nan 8.250 nan 0.000 0.440 103 G N 0.927 109.736 108.800 0.015 0.000 2.404 103 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.215 103 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.215 103 G C 1.373 176.274 174.900 0.001 0.000 1.174 103 G CA 0.761 45.868 45.100 0.012 0.000 0.780 103 G HN 0.478 nan 8.290 nan 0.000 0.537 104 E N 0.313 120.510 120.200 -0.004 0.000 2.085 104 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 104 E C 2.489 179.084 176.600 -0.009 0.000 0.994 104 E CA 0.981 57.373 56.400 -0.013 0.000 0.801 104 E CB -0.161 29.532 29.700 -0.011 0.000 0.743 104 E HN 0.433 nan 8.360 nan 0.000 0.453 105 R N 0.755 121.257 120.500 0.004 0.000 2.094 105 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 105 R C 2.343 178.650 176.300 0.012 0.000 1.137 105 R CA 1.969 58.076 56.100 0.012 0.000 0.943 105 R CB -0.549 29.765 30.300 0.025 0.000 0.850 105 R HN 0.229 nan 8.270 nan 0.000 0.433 106 I N 1.494 122.075 120.570 0.019 0.000 2.142 106 I HA -0.308 3.862 4.170 -0.000 0.000 0.240 106 I C 2.518 178.589 176.117 -0.077 0.000 1.078 106 I CA 1.770 63.075 61.300 0.008 0.000 1.343 106 I CB -0.348 37.683 38.000 0.052 0.000 1.046 106 I HN 0.362 nan 8.210 nan 0.000 0.405 107 I N -1.322 119.225 120.570 -0.039 0.000 2.315 107 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 107 I C 2.140 178.236 176.117 -0.036 0.000 1.117 107 I CA 1.427 62.711 61.300 -0.027 0.000 1.404 107 I CB -0.734 37.229 38.000 -0.061 0.000 1.071 107 I HN 0.195 nan 8.210 nan 0.000 0.419 108 E N 1.238 121.412 120.200 -0.043 0.000 2.118 108 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 108 E C 2.078 178.651 176.600 -0.045 0.000 0.992 108 E CA 1.663 58.041 56.400 -0.036 0.000 0.804 108 E CB -0.138 29.548 29.700 -0.024 0.000 0.741 108 E HN 0.669 nan 8.360 nan 0.000 0.458 109 E N 0.422 120.580 120.200 -0.070 0.000 2.107 109 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 109 E C 2.095 178.569 176.600 -0.210 0.000 0.982 109 E CA 0.657 57.008 56.400 -0.082 0.000 0.809 109 E CB 0.303 29.991 29.700 -0.020 0.000 0.756 109 E HN 0.014 nan 8.360 nan 0.000 0.459 110 V N 1.127 120.816 119.914 -0.375 0.000 2.307 110 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 110 V C 2.312 178.314 176.094 -0.154 0.000 1.045 110 V CA 1.502 63.542 62.300 -0.433 0.000 1.024 110 V CB -0.346 31.225 31.823 -0.421 0.000 0.651 110 V HN 0.339 nan 8.190 nan 0.000 0.449 111 I N 0.151 120.708 120.570 -0.022 0.000 2.264 111 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 111 I C 2.607 178.712 176.117 -0.021 0.000 1.111 111 I CA 2.010 63.320 61.300 0.017 0.000 1.382 111 I CB -0.261 37.761 38.000 0.036 0.000 1.060 111 I HN 0.443 nan 8.210 nan 0.000 0.418 112 E N 1.251 121.434 120.200 -0.029 0.000 2.106 112 E HA -0.304 4.046 4.350 -0.000 0.000 0.192 112 E C 2.120 178.712 176.600 -0.012 0.000 0.984 112 E CA 1.331 57.721 56.400 -0.017 0.000 0.806 112 E CB 0.078 29.773 29.700 -0.008 0.000 0.750 112 E HN 0.171 nan 8.360 nan 0.000 0.458 113 K N 0.834 121.225 120.400 -0.015 0.000 2.097 113 K HA -0.086 4.233 4.320 -0.000 0.000 0.205 113 K C 2.074 178.662 176.600 -0.020 0.000 1.050 113 K CA 1.268 57.557 56.287 0.004 0.000 0.938 113 K CB 0.002 32.531 32.500 0.048 0.000 0.718 113 K HN 0.042 nan 8.250 nan 0.000 0.442 114 R N -0.036 120.436 120.500 -0.047 0.000 2.092 114 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 114 R C 2.492 178.772 176.300 -0.033 0.000 1.119 114 R CA 1.799 57.867 56.100 -0.053 0.000 0.970 114 R CB -0.190 30.070 30.300 -0.067 0.000 0.864 114 R HN 0.363 nan 8.270 nan 0.000 0.440 115 Q N -0.042 119.743 119.800 -0.026 0.000 2.046 115 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 115 Q C 2.181 178.168 176.000 -0.022 0.000 0.975 115 Q CA 1.316 57.105 55.803 -0.023 0.000 0.836 115 Q CB -0.019 28.707 28.738 -0.019 0.000 0.896 115 Q HN 0.256 nan 8.270 nan 0.000 0.428 116 R N 0.448 120.939 120.500 -0.015 0.000 2.091 116 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 116 R C 1.934 178.224 176.300 -0.016 0.000 1.136 116 R CA 1.678 57.771 56.100 -0.012 0.000 0.959 116 R CB -0.257 30.041 30.300 -0.003 0.000 0.856 116 R HN 0.288 nan 8.270 nan 0.000 0.437 117 D N 0.411 120.801 120.400 -0.017 0.000 2.104 117 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 117 D C 1.778 178.061 176.300 -0.028 0.000 0.994 117 D CA 0.884 54.872 54.000 -0.020 0.000 0.830 117 D CB 0.024 40.811 40.800 -0.022 0.000 0.959 117 D HN 0.035 nan 8.370 nan 0.000 0.452 118 L N 0.354 121.556 121.223 -0.034 0.000 2.056 118 L HA 0.050 4.390 4.340 -0.000 0.000 0.207 118 L C 2.204 179.034 176.870 -0.066 0.000 1.078 118 L CA 2.004 56.815 54.840 -0.048 0.000 0.749 118 L CB -0.988 41.047 42.059 -0.041 0.000 0.901 118 L HN 0.092 nan 8.230 nan 0.000 0.433 119 A N -0.279 122.511 122.820 -0.050 0.000 1.948 119 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 119 A C 2.073 179.631 177.584 -0.044 0.000 1.177 119 A CA 2.075 54.083 52.037 -0.049 0.000 0.636 119 A CB -0.830 18.152 19.000 -0.029 0.000 0.815 119 A HN 0.636 nan 8.150 nan 0.000 0.449 120 N N 0.023 118.704 118.700 -0.031 0.000 2.142 120 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 120 N C 1.683 177.181 175.510 -0.019 0.000 1.023 120 N CA 1.569 54.607 53.050 -0.019 0.000 0.852 120 N CB -0.591 37.889 38.487 -0.012 0.000 0.998 120 N HN 0.283 nan 8.380 nan 0.000 0.424 121 V N 1.449 121.341 119.914 -0.036 0.000 2.407 121 V HA -0.120 4.000 4.120 -0.000 0.000 0.248 121 V C 2.052 178.110 176.094 -0.060 0.000 1.055 121 V CA 1.145 63.423 62.300 -0.036 0.000 1.049 121 V CB -0.384 31.407 31.823 -0.052 0.000 0.662 121 V HN 0.251 nan 8.190 nan 0.000 0.455 122 L N 0.620 121.752 121.223 -0.153 0.000 2.591 122 L HA 0.029 4.369 4.340 -0.000 0.000 0.228 122 L C 2.448 179.299 176.870 -0.032 0.000 1.133 122 L CA 0.476 55.141 54.840 -0.291 0.000 0.880 122 L CB -0.437 41.375 42.059 -0.412 0.000 1.033 122 L HN 0.527 nan 8.230 nan 0.000 0.450 123 E N 0.332 120.545 120.200 0.021 0.000 2.338 123 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 123 E C 1.779 178.432 176.600 0.088 0.000 1.007 123 E CA 1.415 57.841 56.400 0.043 0.000 0.849 123 E CB -0.011 29.702 29.700 0.021 0.000 0.774 123 E HN 0.456 nan 8.360 nan 0.000 0.506 124 S N -0.343 115.445 115.700 0.146 0.000 2.548 124 S HA 0.108 4.577 4.470 -0.000 0.000 0.215 124 S C 0.270 174.954 174.600 0.140 0.000 0.976 124 S CA -0.682 57.586 58.200 0.114 0.000 0.908 124 S CB -0.359 62.877 63.200 0.060 0.000 0.781 124 S HN 0.084 nan 8.310 nan 0.000 0.519 125 F N 4.131 124.036 119.950 -0.075 0.000 2.484 125 F HA 0.424 4.951 4.527 -0.000 0.000 0.360 125 F C 1.347 177.121 175.800 -0.042 0.000 1.101 125 F CA -1.113 56.840 58.000 -0.079 0.000 1.251 125 F CB 0.607 39.535 39.000 -0.121 0.000 1.132 125 F HN 0.194 nan 8.300 nan 0.000 0.570 126 S N 1.279 117.042 115.700 0.105 0.000 2.614 126 S HA 0.105 4.575 4.470 -0.000 0.000 0.265 126 S C 0.851 175.510 174.600 0.100 0.000 1.303 126 S CA -0.780 57.464 58.200 0.073 0.000 1.000 126 S CB 0.821 64.037 63.200 0.027 0.000 0.935 126 S HN 0.576 nan 8.310 nan 0.000 0.551 127 D N 0.997 121.439 120.400 0.070 0.000 2.154 127 D HA -0.165 4.475 4.640 -0.000 0.000 0.190 127 D C 1.736 178.083 176.300 0.079 0.000 1.003 127 D CA 1.956 55.995 54.000 0.067 0.000 0.849 127 D CB -0.376 40.451 40.800 0.045 0.000 0.942 127 D HN 0.763 nan 8.370 nan 0.000 0.446 128 E N 0.760 121.000 120.200 0.067 0.000 2.077 128 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 128 E C 1.832 178.493 176.600 0.102 0.000 0.989 128 E CA 1.060 57.502 56.400 0.069 0.000 0.800 128 E CB -0.104 29.623 29.700 0.045 0.000 0.746 128 E HN 0.410 nan 8.360 nan 0.000 0.452 129 E N -0.391 119.879 120.200 0.116 0.000 2.150 129 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 129 E C 2.180 178.978 176.600 0.330 0.000 0.985 129 E CA 0.774 57.279 56.400 0.176 0.000 0.814 129 E CB -0.095 29.648 29.700 0.072 0.000 0.752 129 E HN 0.304 nan 8.360 nan 0.000 0.466 130 I N 0.450 121.190 120.570 0.283 0.000 2.252 130 I HA -0.235 3.934 4.170 -0.000 0.000 0.245 130 I C 2.279 178.536 176.117 0.233 0.000 1.102 130 I CA 0.733 62.185 61.300 0.254 0.000 1.385 130 I CB 0.038 38.117 38.000 0.131 0.000 1.064 130 I HN -0.025 nan 8.210 nan 0.000 0.414 131 V N -0.028 119.982 119.914 0.160 0.000 2.358 131 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 131 V C 2.339 178.504 176.094 0.119 0.000 1.047 131 V CA 1.450 63.818 62.300 0.113 0.000 1.035 131 V CB -0.083 31.787 31.823 0.078 0.000 0.658 131 V HN 0.210 nan 8.190 nan 0.000 0.452 132 V N -0.601 119.402 119.914 0.148 0.000 2.295 132 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 132 V C 2.173 178.376 176.094 0.183 0.000 1.049 132 V CA 2.462 64.846 62.300 0.141 0.000 1.024 132 V CB -0.752 31.153 31.823 0.136 0.000 0.648 132 V HN 0.576 nan 8.190 nan 0.000 0.447 133 F N 1.235 121.246 119.950 0.101 0.000 2.065 133 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 133 F C 2.537 178.369 175.800 0.054 0.000 1.112 133 F CA 2.441 60.506 58.000 0.109 0.000 1.212 133 F CB -0.417 38.691 39.000 0.180 0.000 0.975 133 F HN 0.253 nan 8.300 nan 0.000 0.476 134 E N 0.020 120.209 120.200 -0.019 0.000 2.058 134 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 134 E C 2.558 179.093 176.600 -0.108 0.000 0.997 134 E CA 1.202 57.526 56.400 -0.126 0.000 0.801 134 E CB -0.298 29.396 29.700 -0.011 0.000 0.746 134 E HN 0.397 nan 8.360 nan 0.000 0.450 135 R N -0.155 120.325 120.500 -0.034 0.000 2.096 135 R HA -0.188 4.152 4.340 -0.000 0.000 0.240 135 R C 2.521 178.795 176.300 -0.043 0.000 1.139 135 R CA 1.912 58.000 56.100 -0.021 0.000 0.952 135 R CB -0.439 29.869 30.300 0.014 0.000 0.854 135 R HN 0.351 nan 8.270 nan 0.000 0.436 136 C N 0.316 119.580 119.300 -0.060 0.000 2.436 136 C HA -0.096 4.364 4.460 -0.000 0.000 0.277 136 C C 2.605 177.526 174.990 -0.115 0.000 1.241 136 C CA 0.585 59.562 59.018 -0.068 0.000 1.721 136 C CB -0.971 26.744 27.740 -0.042 0.000 2.043 136 C HN 0.498 nan 8.230 nan 0.000 0.472 137 L N 0.138 121.218 121.223 -0.239 0.000 2.042 137 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 137 L C 2.864 179.685 176.870 -0.082 0.000 1.076 137 L CA 1.545 56.254 54.840 -0.217 0.000 0.749 137 L CB -0.740 41.088 42.059 -0.385 0.000 0.893 137 L HN 0.364 nan 8.230 nan 0.000 0.432 138 R N 0.351 120.808 120.500 -0.072 0.000 2.073 138 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 138 R C 2.440 178.759 176.300 0.031 0.000 1.134 138 R CA 1.590 57.688 56.100 -0.003 0.000 0.952 138 R CB -0.068 30.223 30.300 -0.015 0.000 0.850 138 R HN 0.192 nan 8.270 nan 0.000 0.433 139 K N 0.246 120.646 120.400 0.001 0.000 2.057 139 K HA -0.178 4.141 4.320 -0.000 0.000 0.207 139 K C 2.083 178.684 176.600 0.002 0.000 1.049 139 K CA 1.304 57.592 56.287 0.002 0.000 0.931 139 K CB -0.175 32.322 32.500 -0.005 0.000 0.714 139 K HN 0.068 nan 8.250 nan 0.000 0.440 140 L N 1.253 122.476 121.223 0.001 0.000 1.989 140 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 140 L C 2.434 179.319 176.870 0.024 0.000 1.071 140 L CA 2.067 56.911 54.840 0.007 0.000 0.749 140 L CB -0.914 41.146 42.059 0.001 0.000 0.890 140 L HN 0.366 nan 8.230 nan 0.000 0.431 141 H N -0.661 118.391 119.070 -0.030 0.000 2.352 141 H HA -0.230 4.326 4.556 -0.000 0.000 0.299 141 H C 2.113 177.441 175.328 0.000 0.000 1.097 141 H CA 2.132 58.172 56.048 -0.013 0.000 1.311 141 H CB 0.047 29.797 29.762 -0.020 0.000 1.377 141 H HN 0.646 nan 8.280 nan 0.000 0.504 142 Q N 0.467 120.209 119.800 -0.097 0.000 2.084 142 Q HA -0.091 4.248 4.340 -0.000 0.000 0.202 142 Q C 0.370 176.300 176.000 -0.117 0.000 0.978 142 Q CA 0.760 56.488 55.803 -0.125 0.000 0.844 142 Q CB 0.199 28.926 28.738 -0.017 0.000 0.898 142 Q HN 0.428 nan 8.270 nan 0.000 0.426 146 K N 0.000 120.360 120.400 -0.066 0.000 2.780 146 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 146 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 146 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 146 K HN 0.000 nan 8.250 nan 0.000 0.543