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 2b91_1_A DATA FIRST_RESID 1 DATA SEQUENCE HKcDITLQEI IKTLNSLTEQ KTLcTELTVT DIFAASKNTT EKETFcRAAT DATA SEQUENCE VLRQFYSHHE KDTRcLGATA QQFHRHKQLI RDLKALDRNL WGLAGLNScP DATA SEQUENCE VKEANQSTLE NFLERLKTIM REKYSKcSS 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.350 175.328 0.037 0.000 0.993 1 H CA 0.000 56.064 56.048 0.027 0.000 1.023 1 H CB 0.000 29.782 29.762 0.034 0.000 1.292 2 K N 0.367 120.879 120.400 0.187 0.000 2.209 2 K HA 0.050 4.369 4.320 -0.001 0.000 0.204 2 K C 0.565 177.207 176.600 0.071 0.000 1.048 2 K CA 1.499 57.870 56.287 0.140 0.000 0.940 2 K CB -0.202 32.364 32.500 0.110 0.000 0.729 2 K HN 0.264 nan 8.250 nan 0.000 0.451 3 c N 2.380 120.993 118.600 0.020 0.000 2.742 3 c HA 0.237 4.806 4.570 -0.001 0.000 0.283 3 c C 0.182 174.233 174.090 -0.065 0.000 1.451 3 c CA -1.216 55.089 56.329 -0.040 0.000 1.785 3 c CB -1.444 41.030 42.510 -0.061 0.000 2.664 3 c HN 0.449 nan 8.230 nan 0.000 0.544 4 D N 0.748 121.118 120.400 -0.050 0.000 2.362 4 D HA 0.164 4.803 4.640 -0.001 0.000 0.242 4 D C 1.396 177.662 176.300 -0.056 0.000 1.132 4 D CA -0.263 53.696 54.000 -0.068 0.000 0.907 4 D CB 0.729 41.461 40.800 -0.113 0.000 1.195 4 D HN 0.376 nan 8.370 nan 0.000 0.429 5 I N -0.154 120.390 120.570 -0.043 0.000 2.850 5 I HA -0.124 4.045 4.170 -0.001 0.000 0.266 5 I C 1.694 177.807 176.117 -0.008 0.000 1.257 5 I CA 0.813 62.107 61.300 -0.011 0.000 1.465 5 I CB -1.010 36.988 38.000 -0.003 0.000 1.091 5 I HN 0.276 nan 8.210 nan 0.000 0.467 6 T N 1.696 116.227 114.554 -0.038 0.000 2.822 6 T HA -0.120 4.229 4.350 -0.001 0.000 0.270 6 T C 1.828 176.499 174.700 -0.047 0.000 1.064 6 T CA 1.734 63.804 62.100 -0.050 0.000 1.131 6 T CB -0.400 68.422 68.868 -0.077 0.000 0.858 6 T HN 0.430 nan 8.240 nan 0.000 0.483 7 L N 0.605 121.816 121.223 -0.021 0.000 2.046 7 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 7 L C 2.844 179.756 176.870 0.071 0.000 1.077 7 L CA 1.351 56.200 54.840 0.015 0.000 0.747 7 L CB -0.530 41.580 42.059 0.084 0.000 0.896 7 L HN 0.264 nan 8.230 nan 0.000 0.432 8 Q N 0.294 120.165 119.800 0.118 0.000 2.079 8 Q HA -0.196 4.144 4.340 -0.001 0.000 0.200 8 Q C 2.018 178.022 176.000 0.006 0.000 0.974 8 Q CA 1.444 57.302 55.803 0.092 0.000 0.840 8 Q CB -0.021 28.802 28.738 0.141 0.000 0.898 8 Q HN 0.299 nan 8.270 nan 0.000 0.430 9 E N 0.237 120.434 120.200 -0.004 0.000 2.085 9 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 9 E C 2.104 178.678 176.600 -0.043 0.000 0.994 9 E CA 1.335 57.720 56.400 -0.025 0.000 0.801 9 E CB -0.289 29.395 29.700 -0.027 0.000 0.743 9 E HN 0.507 nan 8.360 nan 0.000 0.453 10 I N 0.670 121.206 120.570 -0.057 0.000 2.179 10 I HA -0.256 3.913 4.170 -0.001 0.000 0.242 10 I C 2.462 178.536 176.117 -0.071 0.000 1.088 10 I CA 0.904 62.157 61.300 -0.078 0.000 1.357 10 I CB -0.205 37.720 38.000 -0.125 0.000 1.051 10 I HN 0.026 nan 8.210 nan 0.000 0.409 11 I N 0.677 121.206 120.570 -0.069 0.000 2.226 11 I HA -0.319 3.850 4.170 -0.001 0.000 0.245 11 I C 2.652 178.719 176.117 -0.084 0.000 1.100 11 I CA 1.338 62.585 61.300 -0.088 0.000 1.374 11 I CB -0.424 37.501 38.000 -0.125 0.000 1.057 11 I HN 0.213 nan 8.210 nan 0.000 0.413 12 K N 0.756 121.113 120.400 -0.072 0.000 2.074 12 K HA -0.217 4.103 4.320 -0.001 0.000 0.209 12 K C 1.976 178.544 176.600 -0.054 0.000 1.048 12 K CA 2.202 58.452 56.287 -0.061 0.000 0.926 12 K CB -0.196 32.276 32.500 -0.047 0.000 0.713 12 K HN 0.243 nan 8.250 nan 0.000 0.444 13 T N 1.787 116.310 114.554 -0.051 0.000 2.777 13 T HA -0.049 4.300 4.350 -0.001 0.000 0.266 13 T C 1.868 176.539 174.700 -0.047 0.000 1.040 13 T CA 1.169 63.241 62.100 -0.047 0.000 1.141 13 T CB -0.083 68.758 68.868 -0.045 0.000 0.868 13 T HN 0.161 nan 8.240 nan 0.000 0.444 14 L N 1.143 122.334 121.223 -0.053 0.000 2.093 14 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 14 L C 2.562 179.400 176.870 -0.054 0.000 1.085 14 L CA 0.837 55.646 54.840 -0.052 0.000 0.755 14 L CB -0.541 41.479 42.059 -0.065 0.000 0.904 14 L HN 0.175 nan 8.230 nan 0.000 0.435 15 N N -0.769 117.895 118.700 -0.060 0.000 2.149 15 N HA -0.189 4.550 4.740 -0.001 0.000 0.188 15 N C 2.083 177.566 175.510 -0.044 0.000 1.019 15 N CA 1.595 54.611 53.050 -0.057 0.000 0.857 15 N CB -0.196 38.253 38.487 -0.064 0.000 0.997 15 N HN 0.198 nan 8.380 nan 0.000 0.426 16 S N 0.361 116.037 115.700 -0.041 0.000 2.335 16 S HA 0.083 4.552 4.470 -0.001 0.000 0.217 16 S C 2.057 176.638 174.600 -0.032 0.000 1.032 16 S CA 0.380 58.560 58.200 -0.034 0.000 0.985 16 S CB -0.347 62.832 63.200 -0.035 0.000 0.896 16 S HN 0.206 nan 8.310 nan 0.000 0.445 17 L N 1.275 122.477 121.223 -0.036 0.000 2.034 17 L HA -0.183 4.156 4.340 -0.001 0.000 0.217 17 L C 2.800 179.653 176.870 -0.027 0.000 1.077 17 L CA 1.996 56.816 54.840 -0.032 0.000 0.769 17 L CB -1.227 40.813 42.059 -0.031 0.000 0.890 17 L HN 0.565 nan 8.230 nan 0.000 0.435 18 T N -4.531 110.006 114.554 -0.029 0.000 3.113 18 T HA -0.054 4.295 4.350 -0.001 0.000 0.263 18 T C 1.415 176.103 174.700 -0.020 0.000 1.143 18 T CA 0.572 62.657 62.100 -0.026 0.000 1.090 18 T CB -0.049 68.799 68.868 -0.034 0.000 0.922 18 T HN 0.184 nan 8.240 nan 0.000 0.521 19 E N 0.864 121.053 120.200 -0.019 0.000 2.481 19 E HA 0.226 4.575 4.350 -0.001 0.000 0.198 19 E C 0.191 176.788 176.600 -0.004 0.000 1.027 19 E CA 0.077 56.470 56.400 -0.012 0.000 0.900 19 E CB 0.353 30.044 29.700 -0.014 0.000 0.993 19 E HN 0.701 nan 8.360 nan 0.000 0.482 20 Q N 0.921 120.718 119.800 -0.006 0.000 2.290 20 Q HA 0.293 4.633 4.340 -0.001 0.000 0.259 20 Q C -0.150 175.855 176.000 0.010 0.000 0.941 20 Q CA -0.213 55.591 55.803 0.001 0.000 0.912 20 Q CB 2.065 30.797 28.738 -0.011 0.000 1.244 20 Q HN -0.195 nan 8.270 nan 0.000 0.441 21 K N 2.228 122.641 120.400 0.021 0.000 2.345 21 K HA 0.482 4.801 4.320 -0.001 0.000 0.255 21 K C -0.859 175.769 176.600 0.046 0.000 0.934 21 K CA -0.134 56.171 56.287 0.030 0.000 0.801 21 K CB 1.555 34.071 32.500 0.027 0.000 1.137 21 K HN 0.820 nan 8.250 nan 0.000 0.424 22 T N -0.191 114.398 114.554 0.058 0.000 2.693 22 T HA 0.337 4.687 4.350 -0.001 0.000 0.278 22 T C 1.319 176.065 174.700 0.076 0.000 0.994 22 T CA -0.864 61.285 62.100 0.082 0.000 1.033 22 T CB 0.447 69.386 68.868 0.118 0.000 1.342 22 T HN 0.470 nan 8.240 nan 0.000 0.538 23 L N -0.515 120.757 121.223 0.083 0.000 2.376 23 L HA 0.174 4.513 4.340 -0.001 0.000 0.219 23 L C 1.402 178.303 176.870 0.050 0.000 1.133 23 L CA 0.516 55.390 54.840 0.056 0.000 0.816 23 L CB -0.182 41.901 42.059 0.040 0.000 0.933 23 L HN 0.724 nan 8.230 nan 0.000 0.449 24 c N -1.523 117.126 118.600 0.083 0.000 3.365 24 c HA 0.090 4.659 4.570 -0.001 0.000 0.266 24 c C 2.223 176.414 174.090 0.168 0.000 1.631 24 c CA 0.071 56.448 56.329 0.080 0.000 1.789 24 c CB -0.624 41.905 42.510 0.032 0.000 3.088 24 c HN 0.509 nan 8.230 nan 0.000 0.547 25 T N -1.500 113.122 114.554 0.114 0.000 3.113 25 T HA -0.042 4.307 4.350 -0.001 0.000 0.263 25 T C 1.169 175.903 174.700 0.056 0.000 1.143 25 T CA 1.226 63.366 62.100 0.066 0.000 1.090 25 T CB -0.083 68.802 68.868 0.028 0.000 0.922 25 T HN 0.454 nan 8.240 nan 0.000 0.521 26 E N 0.802 121.044 120.200 0.070 0.000 2.474 26 E HA 0.278 4.627 4.350 -0.001 0.000 0.194 26 E C 0.715 177.368 176.600 0.089 0.000 1.041 26 E CA -0.104 56.334 56.400 0.065 0.000 0.874 26 E CB 0.078 29.806 29.700 0.047 0.000 0.914 26 E HN 0.564 nan 8.360 nan 0.000 0.498 27 L N 1.860 123.157 121.223 0.122 0.000 2.473 27 L HA 0.073 4.413 4.340 -0.001 0.000 0.268 27 L C 1.046 178.082 176.870 0.278 0.000 1.215 27 L CA 0.103 55.029 54.840 0.144 0.000 0.823 27 L CB 0.223 42.264 42.059 -0.030 0.000 1.099 27 L HN 0.002 nan 8.230 nan 0.000 0.483 28 T N -0.689 114.011 114.554 0.243 0.000 2.943 28 T HA 0.657 5.007 4.350 -0.001 0.000 0.284 28 T C -0.294 174.540 174.700 0.224 0.000 1.015 28 T CA -0.791 61.423 62.100 0.190 0.000 1.042 28 T CB 1.860 70.799 68.868 0.117 0.000 1.055 28 T HN 0.433 nan 8.240 nan 0.000 0.500 29 V N -1.390 118.565 119.914 0.068 0.000 2.864 29 V HA 0.660 4.779 4.120 -0.001 0.000 0.314 29 V C 0.196 176.239 176.094 -0.086 0.000 1.073 29 V CA -1.122 61.140 62.300 -0.063 0.000 0.956 29 V CB 1.246 32.818 31.823 -0.418 0.000 1.023 29 V HN 1.017 nan 8.190 nan 0.000 0.435 30 T N 2.249 116.742 114.554 -0.102 0.000 2.871 30 T HA 0.034 4.383 4.350 -0.001 0.000 0.296 30 T C 0.050 174.706 174.700 -0.075 0.000 0.998 30 T CA 0.735 62.793 62.100 -0.069 0.000 1.162 30 T CB -0.120 68.711 68.868 -0.062 0.000 0.947 30 T HN 0.949 nan 8.240 nan 0.000 0.536 31 D N 3.353 123.762 120.400 0.015 0.000 2.508 31 D HA 0.068 4.707 4.640 -0.001 0.000 0.224 31 D C 1.585 177.885 176.300 -0.000 0.000 1.171 31 D CA -0.672 53.384 54.000 0.093 0.000 1.006 31 D CB -0.274 40.604 40.800 0.130 0.000 1.073 31 D HN 0.629 nan 8.370 nan 0.000 0.513 32 I N -0.644 119.853 120.570 -0.122 0.000 2.423 32 I HA -0.186 3.983 4.170 -0.001 0.000 0.254 32 I C 0.695 176.644 176.117 -0.280 0.000 1.151 32 I CA 1.161 62.303 61.300 -0.263 0.000 1.421 32 I CB -0.412 37.352 38.000 -0.393 0.000 1.079 32 I HN 0.009 nan 8.210 nan 0.000 0.431 33 F N 1.619 121.631 119.950 0.103 0.000 2.693 33 F HA 0.448 4.974 4.527 -0.001 0.000 0.303 33 F C 2.029 177.848 175.800 0.032 0.000 1.143 33 F CA 0.155 58.175 58.000 0.032 0.000 1.389 33 F CB -0.597 38.389 39.000 -0.024 0.000 1.060 33 F HN 0.109 nan 8.300 nan 0.000 0.535 34 A N -0.130 122.773 122.820 0.139 0.000 2.348 34 A HA 0.637 4.956 4.320 -0.001 0.000 0.224 34 A C 1.398 179.023 177.584 0.068 0.000 1.227 34 A CA 0.140 52.237 52.037 0.099 0.000 0.885 34 A CB -0.563 18.484 19.000 0.079 0.000 0.933 34 A HN 0.174 nan 8.150 nan 0.000 0.506 35 A N 0.435 123.294 122.820 0.064 0.000 2.406 35 A HA 0.431 4.751 4.320 -0.001 0.000 0.243 35 A C 1.012 178.624 177.584 0.046 0.000 1.082 35 A CA 0.350 52.413 52.037 0.044 0.000 0.786 35 A CB 0.035 19.055 19.000 0.034 0.000 1.029 35 A HN 0.790 nan 8.150 nan 0.000 0.495 36 S N 0.248 115.967 115.700 0.032 0.000 2.930 36 S HA 0.295 4.764 4.470 -0.001 0.000 0.257 36 S C 0.214 174.828 174.600 0.023 0.000 1.208 36 S CA 0.102 58.318 58.200 0.026 0.000 1.233 36 S CB -0.580 62.631 63.200 0.019 0.000 0.900 36 S HN 0.712 nan 8.310 nan 0.000 0.472 37 K N 1.634 122.054 120.400 0.032 0.000 3.192 37 K HA -0.145 4.174 4.320 -0.001 0.000 0.278 37 K C -0.119 176.489 176.600 0.012 0.000 1.164 37 K CA 0.919 57.222 56.287 0.028 0.000 0.816 37 K CB -1.661 30.852 32.500 0.022 0.000 1.256 37 K HN 0.729 nan 8.250 nan 0.000 0.497 38 N N 0.076 118.781 118.700 0.009 0.000 2.761 38 N HA 0.060 4.799 4.740 -0.001 0.000 0.317 38 N C -0.976 174.529 175.510 -0.007 0.000 1.546 38 N CA 0.304 53.354 53.050 0.000 0.000 1.015 38 N CB 0.618 39.107 38.487 0.002 0.000 1.343 38 N HN 0.244 nan 8.380 nan 0.000 0.504 39 T N -2.882 111.663 114.554 -0.015 0.000 2.923 39 T HA 0.393 4.742 4.350 -0.001 0.000 0.311 39 T C 0.154 174.823 174.700 -0.051 0.000 1.183 39 T CA -0.623 61.461 62.100 -0.028 0.000 1.020 39 T CB 1.362 70.214 68.868 -0.026 0.000 1.165 39 T HN 0.234 nan 8.240 nan 0.000 0.482 40 T N -0.320 114.199 114.554 -0.059 0.000 2.795 40 T HA 0.207 4.556 4.350 -0.001 0.000 0.314 40 T C 1.153 175.755 174.700 -0.163 0.000 1.069 40 T CA -0.116 61.932 62.100 -0.086 0.000 1.071 40 T CB 0.400 69.229 68.868 -0.063 0.000 0.988 40 T HN 0.803 nan 8.240 nan 0.000 0.543 41 E N 0.541 120.605 120.200 -0.228 0.000 2.085 41 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 41 E C 2.178 178.373 176.600 -0.675 0.000 0.994 41 E CA 1.317 57.425 56.400 -0.487 0.000 0.801 41 E CB -0.058 29.394 29.700 -0.414 0.000 0.743 41 E HN 0.670 nan 8.360 nan 0.000 0.453 42 K N 0.249 120.469 120.400 -0.300 0.000 2.097 42 K HA -0.192 4.127 4.320 -0.001 0.000 0.206 42 K C 2.106 178.672 176.600 -0.058 0.000 1.049 42 K CA 1.322 57.547 56.287 -0.103 0.000 0.933 42 K CB -0.042 32.468 32.500 0.017 0.000 0.717 42 K HN 0.072 nan 8.250 nan 0.000 0.442 43 E N 0.087 120.237 120.200 -0.084 0.000 2.106 43 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 43 E C 1.619 178.188 176.600 -0.052 0.000 0.984 43 E CA 1.445 57.822 56.400 -0.037 0.000 0.806 43 E CB 0.148 29.826 29.700 -0.036 0.000 0.750 43 E HN 0.113 nan 8.360 nan 0.000 0.458 44 T N 0.262 114.738 114.554 -0.132 0.000 2.737 44 T HA -0.114 4.235 4.350 -0.001 0.000 0.265 44 T C 1.216 175.958 174.700 0.070 0.000 1.038 44 T CA 1.203 63.260 62.100 -0.072 0.000 1.144 44 T CB -0.297 68.493 68.868 -0.131 0.000 0.866 44 T HN 0.157 nan 8.240 nan 0.000 0.434 45 F N 0.920 120.868 119.950 -0.002 0.000 2.134 45 F HA -0.045 4.481 4.527 -0.001 0.000 0.299 45 F C 2.861 178.564 175.800 -0.161 0.000 1.097 45 F CA -0.435 57.535 58.000 -0.049 0.000 1.264 45 F CB -1.693 37.297 39.000 -0.016 0.000 1.001 45 F HN 0.269 nan 8.300 nan 0.000 0.479 46 c N 0.980 119.619 118.600 0.064 0.000 2.429 46 c HA -0.165 4.404 4.570 -0.001 0.000 0.277 46 c C 2.987 176.980 174.090 -0.162 0.000 1.262 46 c CA 1.027 57.314 56.329 -0.070 0.000 1.733 46 c CB -1.070 41.519 42.510 0.131 0.000 2.010 46 c HN 0.426 nan 8.230 nan 0.000 0.483 47 R N 0.495 120.960 120.500 -0.057 0.000 2.075 47 R HA -0.040 4.299 4.340 -0.001 0.000 0.232 47 R C 2.528 178.775 176.300 -0.089 0.000 1.126 47 R CA 1.623 57.684 56.100 -0.064 0.000 0.963 47 R CB -0.498 29.769 30.300 -0.055 0.000 0.858 47 R HN 0.619 nan 8.270 nan 0.000 0.435 48 A N 1.062 123.863 122.820 -0.032 0.000 1.877 48 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 48 A C 2.339 179.869 177.584 -0.091 0.000 1.186 48 A CA 1.747 53.836 52.037 0.087 0.000 0.620 48 A CB -0.748 18.374 19.000 0.204 0.000 0.822 48 A HN 0.410 nan 8.150 nan 0.000 0.443 49 A N -1.214 121.387 122.820 -0.364 0.000 1.972 49 A HA -0.061 4.258 4.320 -0.001 0.000 0.219 49 A C 2.270 179.549 177.584 -0.507 0.000 1.169 49 A CA 2.232 53.833 52.037 -0.726 0.000 0.635 49 A CB -1.112 16.821 19.000 -1.779 0.000 0.810 49 A HN 0.437 nan 8.150 nan 0.000 0.446 50 T N -0.154 114.188 114.554 -0.354 0.000 2.737 50 T HA -0.115 4.235 4.350 -0.001 0.000 0.265 50 T C 2.024 176.680 174.700 -0.073 0.000 1.038 50 T CA 2.005 64.096 62.100 -0.015 0.000 1.144 50 T CB -0.620 68.277 68.868 0.048 0.000 0.866 50 T HN 0.618 nan 8.240 nan 0.000 0.434 51 V N 0.270 120.098 119.914 -0.144 0.000 2.548 51 V HA 0.040 4.159 4.120 -0.001 0.000 0.249 51 V C 2.258 178.227 176.094 -0.209 0.000 1.055 51 V CA 1.257 63.432 62.300 -0.208 0.000 1.065 51 V CB -1.151 30.474 31.823 -0.330 0.000 0.681 51 V HN 0.409 nan 8.190 nan 0.000 0.462 52 L N -0.132 120.990 121.223 -0.169 0.000 2.093 52 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 52 L C 2.981 179.817 176.870 -0.056 0.000 1.085 52 L CA 2.126 56.935 54.840 -0.052 0.000 0.755 52 L CB -0.622 41.459 42.059 0.037 0.000 0.904 52 L HN 0.285 nan 8.230 nan 0.000 0.435 53 R N 0.108 120.511 120.500 -0.161 0.000 2.081 53 R HA -0.186 4.153 4.340 -0.001 0.000 0.235 53 R C 2.374 178.279 176.300 -0.658 0.000 1.131 53 R CA 1.492 57.266 56.100 -0.544 0.000 0.960 53 R CB -0.088 30.170 30.300 -0.070 0.000 0.856 53 R HN 0.407 nan 8.270 nan 0.000 0.436 54 Q N -0.614 118.942 119.800 -0.407 0.000 2.045 54 Q HA -0.250 4.090 4.340 -0.001 0.000 0.206 54 Q C 1.959 177.570 176.000 -0.649 0.000 0.991 54 Q CA 2.119 57.567 55.803 -0.592 0.000 0.851 54 Q CB -0.339 28.170 28.738 -0.382 0.000 0.911 54 Q HN 0.322 nan 8.270 nan 0.000 0.418 55 F N 0.979 120.697 119.950 -0.387 0.000 2.046 55 F HA -0.301 4.225 4.527 -0.002 0.000 0.297 55 F C 2.378 178.166 175.800 -0.021 0.000 1.123 55 F CA 1.933 59.860 58.000 -0.122 0.000 1.199 55 F CB -0.554 38.450 39.000 0.005 0.000 0.972 55 F HN 0.210 nan 8.300 nan 0.000 0.474 56 Y N -0.750 119.708 120.300 0.264 0.000 2.274 56 Y HA -0.032 4.517 4.550 -0.001 0.000 0.290 56 Y C 2.205 178.130 175.900 0.040 0.000 1.145 56 Y CA 1.036 59.245 58.100 0.181 0.000 1.203 56 Y CB -1.773 36.783 38.460 0.161 0.000 0.984 56 Y HN -0.005 nan 8.280 nan 0.000 0.533 57 S N 0.021 115.582 115.700 -0.231 0.000 2.368 57 S HA -0.164 4.305 4.470 -0.001 0.000 0.224 57 S C 1.570 176.175 174.600 0.009 0.000 1.029 57 S CA 1.479 59.616 58.200 -0.105 0.000 0.988 57 S CB -0.435 62.598 63.200 -0.280 0.000 0.838 57 S HN 0.618 nan 8.310 nan 0.000 0.462 58 H N -0.063 118.840 119.070 -0.279 0.000 2.436 58 H HA 0.136 4.691 4.556 -0.002 0.000 0.294 58 H C 1.371 176.411 175.328 -0.481 0.000 1.048 58 H CA 0.994 56.772 56.048 -0.451 0.000 1.353 58 H CB -0.248 29.075 29.762 -0.731 0.000 1.414 58 H HN 0.575 nan 8.280 nan 0.000 0.536 59 H N -1.126 117.925 119.070 -0.031 0.000 2.827 59 H HA 0.101 4.656 4.556 -0.001 0.000 0.269 59 H C 1.910 177.344 175.328 0.176 0.000 1.031 59 H CA 0.115 56.138 56.048 -0.042 0.000 1.202 59 H CB 1.041 30.609 29.762 -0.324 0.000 1.511 59 H HN 0.322 nan 8.280 nan 0.000 0.517 60 E N 1.938 122.305 120.200 0.279 0.000 2.085 60 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 60 E C 0.730 177.567 176.600 0.395 0.000 0.994 60 E CA 1.092 57.687 56.400 0.325 0.000 0.801 60 E CB 0.278 30.112 29.700 0.223 0.000 0.743 60 E HN 0.253 nan 8.360 nan 0.000 0.453 61 K N 1.010 121.546 120.400 0.227 0.000 2.618 61 K HA 0.098 4.417 4.320 -0.001 0.000 0.207 61 K C -0.646 176.003 176.600 0.081 0.000 1.058 61 K CA -0.222 56.157 56.287 0.153 0.000 1.086 61 K CB 0.679 33.244 32.500 0.110 0.000 0.827 61 K HN 0.063 nan 8.250 nan 0.000 0.481 62 D N 1.243 121.700 120.400 0.095 0.000 2.317 62 D HA 0.044 4.684 4.640 -0.001 0.000 0.252 62 D C 0.707 177.003 176.300 -0.008 0.000 1.174 62 D CA 0.323 54.360 54.000 0.062 0.000 0.866 62 D CB 1.514 42.412 40.800 0.164 0.000 1.127 62 D HN -0.020 nan 8.370 nan 0.000 0.467 63 T N 4.060 118.603 114.554 -0.018 0.000 2.822 63 T HA -0.171 4.178 4.350 -0.001 0.000 0.270 63 T C 1.772 176.442 174.700 -0.049 0.000 1.064 63 T CA 1.146 63.220 62.100 -0.043 0.000 1.131 63 T CB 0.066 68.916 68.868 -0.031 0.000 0.858 63 T HN 0.453 nan 8.240 nan 0.000 0.483 64 R N -0.233 120.249 120.500 -0.029 0.000 2.189 64 R HA 0.047 4.386 4.340 -0.001 0.000 0.218 64 R C 2.095 178.367 176.300 -0.047 0.000 1.074 64 R CA 0.975 57.057 56.100 -0.031 0.000 0.991 64 R CB -0.231 30.058 30.300 -0.019 0.000 0.883 64 R HN 0.414 nan 8.270 nan 0.000 0.457 65 c N -0.668 117.883 118.600 -0.081 0.000 2.935 65 c HA 0.257 4.826 4.570 -0.001 0.000 0.308 65 c C 2.185 176.074 174.090 -0.335 0.000 1.263 65 c CA -0.462 55.801 56.329 -0.110 0.000 1.738 65 c CB -0.305 42.204 42.510 -0.002 0.000 2.237 65 c HN 0.376 nan 8.230 nan 0.000 0.600 66 L N 1.652 122.656 121.223 -0.365 0.000 2.131 66 L HA 0.140 4.479 4.340 -0.001 0.000 0.210 66 L C 1.392 178.203 176.870 -0.098 0.000 1.092 66 L CA 1.736 56.346 54.840 -0.384 0.000 0.759 66 L CB -0.707 41.213 42.059 -0.232 0.000 0.903 66 L HN 0.615 nan 8.230 nan 0.000 0.435 67 G N -2.404 106.353 108.800 -0.071 0.000 2.697 67 G HA2 0.028 3.987 3.960 -0.001 0.000 0.686 67 G HA3 0.028 3.987 3.960 -0.001 0.000 0.686 67 G C 0.170 175.052 174.900 -0.031 0.000 1.179 67 G CA -0.380 44.728 45.100 0.013 0.000 0.765 67 G HN 0.156 nan 8.290 nan 0.000 0.649 68 A N 0.671 123.489 122.820 -0.004 0.000 1.911 68 A HA 0.581 4.900 4.320 -0.001 0.000 0.212 68 A C 1.860 179.448 177.584 0.007 0.000 1.189 68 A CA 2.424 54.451 52.037 -0.017 0.000 0.639 68 A CB -0.441 18.555 19.000 -0.007 0.000 0.839 68 A HN 2.409 nan 8.150 nan 0.000 0.449 69 T N -4.192 110.390 114.554 0.047 0.000 2.912 69 T HA 0.631 4.980 4.350 -0.001 0.000 0.280 69 T C 1.199 175.972 174.700 0.121 0.000 0.989 69 T CA -0.056 62.082 62.100 0.064 0.000 0.995 69 T CB 1.503 70.407 68.868 0.059 0.000 1.077 69 T HN 0.521 nan 8.240 nan 0.000 0.531 70 A N 0.067 122.960 122.820 0.120 0.000 1.908 70 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 70 A C 2.398 180.098 177.584 0.194 0.000 1.181 70 A CA 2.040 54.181 52.037 0.173 0.000 0.627 70 A CB -1.278 17.787 19.000 0.108 0.000 0.818 70 A HN 0.976 nan 8.150 nan 0.000 0.445 71 Q N -0.852 119.029 119.800 0.135 0.000 2.124 71 Q HA -0.245 4.094 4.340 -0.001 0.000 0.202 71 Q C 2.238 178.351 176.000 0.188 0.000 0.977 71 Q CA 1.818 57.707 55.803 0.143 0.000 0.850 71 Q CB -0.139 28.654 28.738 0.092 0.000 0.901 71 Q HN 0.803 nan 8.270 nan 0.000 0.429 72 Q N -0.848 119.055 119.800 0.173 0.000 2.079 72 Q HA -0.148 4.191 4.340 -0.001 0.000 0.200 72 Q C 1.825 177.983 176.000 0.263 0.000 0.974 72 Q CA 1.190 57.097 55.803 0.173 0.000 0.840 72 Q CB -0.102 28.711 28.738 0.126 0.000 0.898 72 Q HN 0.353 nan 8.270 nan 0.000 0.430 73 F N 0.676 120.689 119.950 0.106 0.000 2.113 73 F HA -0.205 4.320 4.527 -0.002 0.000 0.297 73 F C 2.237 178.140 175.800 0.171 0.000 1.103 73 F CA 1.968 60.045 58.000 0.128 0.000 1.248 73 F CB -0.749 38.309 39.000 0.097 0.000 0.999 73 F HN 0.174 nan 8.300 nan 0.000 0.475 74 H N 0.167 119.241 119.070 0.006 0.000 2.319 74 H HA -0.148 4.407 4.556 -0.001 0.000 0.297 74 H C 2.465 177.762 175.328 -0.052 0.000 1.097 74 H CA 2.493 58.480 56.048 -0.102 0.000 1.285 74 H CB -0.226 29.516 29.762 -0.033 0.000 1.368 74 H HN 0.193 nan 8.280 nan 0.000 0.495 75 R N -1.353 119.129 120.500 -0.030 0.000 2.092 75 R HA -0.148 4.191 4.340 -0.001 0.000 0.231 75 R C 2.341 178.616 176.300 -0.041 0.000 1.119 75 R CA 1.361 57.417 56.100 -0.073 0.000 0.970 75 R CB -0.419 29.921 30.300 0.067 0.000 0.864 75 R HN 0.519 nan 8.270 nan 0.000 0.440 76 H N 1.290 120.340 119.070 -0.034 0.000 2.321 76 H HA -0.065 4.490 4.556 -0.002 0.000 0.300 76 H C 1.642 176.930 175.328 -0.066 0.000 1.087 76 H CA 1.812 57.868 56.048 0.013 0.000 1.319 76 H CB 0.175 30.013 29.762 0.128 0.000 1.379 76 H HN -0.021 nan 8.280 nan 0.000 0.501 77 K N -0.157 120.078 120.400 -0.275 0.000 2.097 77 K HA -0.185 4.135 4.320 -0.001 0.000 0.205 77 K C 2.387 178.786 176.600 -0.334 0.000 1.050 77 K CA 1.371 57.431 56.287 -0.380 0.000 0.938 77 K CB -0.089 32.155 32.500 -0.426 0.000 0.718 77 K HN 0.530 nan 8.250 nan 0.000 0.442 78 Q N 1.336 120.914 119.800 -0.370 0.000 2.084 78 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 78 Q C 2.209 178.087 176.000 -0.203 0.000 0.978 78 Q CA 1.202 56.818 55.803 -0.313 0.000 0.844 78 Q CB -0.116 28.366 28.738 -0.427 0.000 0.898 78 Q HN 0.251 nan 8.270 nan 0.000 0.426 79 L N 0.532 121.652 121.223 -0.173 0.000 2.017 79 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 79 L C 2.249 179.057 176.870 -0.104 0.000 1.073 79 L CA 1.233 56.013 54.840 -0.100 0.000 0.745 79 L CB -0.351 41.690 42.059 -0.030 0.000 0.894 79 L HN 0.330 nan 8.230 nan 0.000 0.432 80 I N -0.206 120.255 120.570 -0.182 0.000 2.163 80 I HA -0.312 3.857 4.170 -0.001 0.000 0.243 80 I C 2.709 178.705 176.117 -0.200 0.000 1.085 80 I CA 1.515 62.717 61.300 -0.164 0.000 1.347 80 I CB -1.288 36.562 38.000 -0.250 0.000 1.044 80 I HN 0.392 nan 8.210 nan 0.000 0.408 81 R N 0.921 121.303 120.500 -0.197 0.000 2.083 81 R HA -0.200 4.139 4.340 -0.001 0.000 0.237 81 R C 1.939 178.150 176.300 -0.149 0.000 1.137 81 R CA 1.947 57.942 56.100 -0.175 0.000 0.951 81 R CB -0.095 30.113 30.300 -0.155 0.000 0.851 81 R HN 0.285 nan 8.270 nan 0.000 0.434 82 D N 0.062 120.389 120.400 -0.121 0.000 2.149 82 D HA -0.106 4.533 4.640 -0.001 0.000 0.201 82 D C 1.926 178.185 176.300 -0.069 0.000 0.972 82 D CA 0.913 54.862 54.000 -0.086 0.000 0.835 82 D CB -0.042 40.715 40.800 -0.072 0.000 0.966 82 D HN 0.267 nan 8.370 nan 0.000 0.476 83 L N 0.502 121.687 121.223 -0.064 0.000 2.046 83 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 83 L C 2.334 179.173 176.870 -0.052 0.000 1.077 83 L CA 1.174 56.012 54.840 -0.003 0.000 0.747 83 L CB -0.188 41.932 42.059 0.101 0.000 0.896 83 L HN -0.035 nan 8.230 nan 0.000 0.432 84 K N -0.137 120.102 120.400 -0.269 0.000 2.057 84 K HA -0.116 4.204 4.320 -0.001 0.000 0.206 84 K C 2.234 178.777 176.600 -0.096 0.000 1.050 84 K CA 1.276 57.352 56.287 -0.351 0.000 0.935 84 K CB -0.234 31.966 32.500 -0.499 0.000 0.715 84 K HN 0.267 nan 8.250 nan 0.000 0.439 85 A N 1.317 124.085 122.820 -0.086 0.000 1.902 85 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 85 A C 2.086 179.660 177.584 -0.016 0.000 1.181 85 A CA 1.251 53.264 52.037 -0.040 0.000 0.623 85 A CB -0.536 18.434 19.000 -0.050 0.000 0.818 85 A HN 0.260 nan 8.150 nan 0.000 0.443 86 L N 0.209 121.421 121.223 -0.019 0.000 2.017 86 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 86 L C 1.860 178.726 176.870 -0.006 0.000 1.073 86 L CA 2.844 57.674 54.840 -0.017 0.000 0.745 86 L CB -0.859 41.196 42.059 -0.008 0.000 0.894 86 L HN 0.417 nan 8.230 nan 0.000 0.432 87 D N -0.722 119.705 120.400 0.045 0.000 2.104 87 D HA -0.251 4.388 4.640 -0.001 0.000 0.194 87 D C 2.397 178.783 176.300 0.143 0.000 0.994 87 D CA 1.423 55.465 54.000 0.070 0.000 0.830 87 D CB -0.121 40.857 40.800 0.296 0.000 0.959 87 D HN 0.313 nan 8.370 nan 0.000 0.452 88 R N 0.139 120.753 120.500 0.189 0.000 2.091 88 R HA -0.149 4.190 4.340 -0.001 0.000 0.238 88 R C 1.859 178.246 176.300 0.145 0.000 1.136 88 R CA 1.511 57.740 56.100 0.214 0.000 0.959 88 R CB -0.171 30.198 30.300 0.113 0.000 0.856 88 R HN 0.214 nan 8.270 nan 0.000 0.437 89 N N 0.665 119.396 118.700 0.051 0.000 2.142 89 N HA -0.146 4.593 4.740 -0.001 0.000 0.186 89 N C 1.964 177.453 175.510 -0.036 0.000 1.023 89 N CA 1.278 54.327 53.050 -0.002 0.000 0.852 89 N CB -0.144 38.316 38.487 -0.046 0.000 0.998 89 N HN 0.271 nan 8.380 nan 0.000 0.424 90 L N -0.667 120.505 121.223 -0.086 0.000 2.017 90 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 90 L C 2.238 179.082 176.870 -0.042 0.000 1.073 90 L CA 1.259 55.995 54.840 -0.174 0.000 0.745 90 L CB -0.478 41.419 42.059 -0.270 0.000 0.894 90 L HN 0.247 nan 8.230 nan 0.000 0.432 91 W N -0.203 121.130 121.300 0.055 0.000 2.363 91 W HA -0.102 4.557 4.660 -0.001 0.000 0.296 91 W C 2.498 179.059 176.519 0.069 0.000 1.212 91 W CA 0.665 58.054 57.345 0.074 0.000 1.260 91 W CB -0.606 28.893 29.460 0.065 0.000 1.131 91 W HN 0.143 nan 8.180 nan 0.000 0.530 92 G N 0.168 109.124 108.800 0.259 0.000 2.422 92 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.218 92 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.218 92 G C 1.353 176.345 174.900 0.152 0.000 1.146 92 G CA 0.874 46.072 45.100 0.164 0.000 0.769 92 G HN 0.101 nan 8.290 nan 0.000 0.547 93 L N 1.019 122.312 121.223 0.115 0.000 2.072 93 L HA 0.266 4.605 4.340 -0.001 0.000 0.205 93 L C 3.174 180.238 176.870 0.323 0.000 1.079 93 L CA 1.643 56.573 54.840 0.150 0.000 0.752 93 L CB -0.647 41.374 42.059 -0.064 0.000 0.906 93 L HN 0.249 nan 8.230 nan 0.000 0.436 94 A N -0.622 122.395 122.820 0.328 0.000 1.933 94 A HA 0.027 4.346 4.320 -0.001 0.000 0.218 94 A C 1.803 179.546 177.584 0.266 0.000 1.175 94 A CA 1.212 53.450 52.037 0.335 0.000 0.628 94 A CB -1.278 17.910 19.000 0.313 0.000 0.814 94 A HN 0.654 nan 8.150 nan 0.000 0.444 95 G N -1.861 107.096 108.800 0.262 0.000 2.341 95 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.292 95 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.292 95 G C -0.180 174.824 174.900 0.174 0.000 1.021 95 G CA 0.835 46.055 45.100 0.201 0.000 0.905 95 G HN 1.570 nan 8.290 nan 0.000 0.508 96 L N -1.852 119.512 121.223 0.235 0.000 2.666 96 L HA 0.576 4.915 4.340 -0.001 0.000 0.259 96 L C -0.091 176.973 176.870 0.325 0.000 0.919 96 L CA -0.481 54.484 54.840 0.209 0.000 0.927 96 L CB 1.093 43.258 42.059 0.178 0.000 1.423 96 L HN 0.007 nan 8.230 nan 0.000 0.426 97 N N 0.931 119.736 118.700 0.175 0.000 2.220 97 N HA 0.151 4.890 4.740 -0.001 0.000 0.195 97 N C -0.308 175.298 175.510 0.160 0.000 1.123 97 N CA 0.370 53.494 53.050 0.124 0.000 0.874 97 N CB 0.727 39.074 38.487 -0.234 0.000 0.995 97 N HN 0.532 nan 8.380 nan 0.000 0.498 98 S N 1.071 116.848 115.700 0.130 0.000 2.474 98 S HA 0.520 4.989 4.470 -0.001 0.000 0.320 98 S C -0.428 174.231 174.600 0.098 0.000 1.067 98 S CA -0.871 57.385 58.200 0.094 0.000 1.127 98 S CB -0.266 62.964 63.200 0.050 0.000 0.971 98 S HN 0.311 nan 8.310 nan 0.000 0.472 99 c N 2.296 120.959 118.600 0.104 0.000 3.027 99 c HA 0.574 5.143 4.570 -0.001 0.000 0.350 99 c C -2.894 171.229 174.090 0.055 0.000 1.042 99 c CA -1.692 54.681 56.329 0.074 0.000 1.350 99 c CB -0.610 41.949 42.510 0.083 0.000 1.809 99 c HN 0.601 nan 8.230 nan 0.000 0.513 100 P HA 0.286 nan 4.420 nan 0.000 0.266 100 P C -0.001 177.306 177.300 0.011 0.000 1.195 100 P CA 0.203 63.317 63.100 0.023 0.000 0.768 100 P CB 0.753 32.464 31.700 0.017 0.000 0.838 101 V N 1.081 120.997 119.914 0.003 0.000 2.407 101 V HA 0.436 4.556 4.120 -0.001 0.000 0.291 101 V C 0.168 176.256 176.094 -0.009 0.000 1.018 101 V CA -0.373 61.920 62.300 -0.012 0.000 0.842 101 V CB 1.575 33.380 31.823 -0.030 0.000 0.996 101 V HN 0.404 nan 8.190 nan 0.000 0.426 102 K N 2.595 122.991 120.400 -0.007 0.000 2.387 102 K HA 0.385 4.704 4.320 -0.001 0.000 0.203 102 K C 0.097 176.696 176.600 -0.000 0.000 1.030 102 K CA -0.217 56.069 56.287 -0.002 0.000 1.099 102 K CB 0.570 33.071 32.500 0.002 0.000 0.863 102 K HN 0.738 nan 8.250 nan 0.000 0.529 103 E N 0.798 120.996 120.200 -0.005 0.000 2.392 103 E HA 0.072 4.421 4.350 -0.001 0.000 0.264 103 E C 0.792 177.396 176.600 0.007 0.000 1.024 103 E CA 0.077 56.478 56.400 0.003 0.000 0.903 103 E CB 0.996 30.697 29.700 0.002 0.000 0.963 103 E HN 0.252 nan 8.360 nan 0.000 0.432 104 A N 3.754 126.582 122.820 0.014 0.000 1.887 104 A HA -0.042 4.277 4.320 -0.001 0.000 0.212 104 A C 1.013 178.610 177.584 0.022 0.000 1.198 104 A CA 0.380 52.427 52.037 0.016 0.000 0.628 104 A CB -0.363 18.647 19.000 0.017 0.000 0.847 104 A HN 0.647 nan 8.150 nan 0.000 0.449 105 N N 1.432 120.150 118.700 0.029 0.000 2.292 105 N HA 0.003 4.743 4.740 -0.001 0.000 0.258 105 N C -0.544 174.992 175.510 0.043 0.000 1.261 105 N CA 0.563 53.637 53.050 0.040 0.000 0.845 105 N CB 0.243 38.761 38.487 0.052 0.000 1.064 105 N HN 0.295 nan 8.380 nan 0.000 0.471 106 Q N 1.306 121.134 119.800 0.048 0.000 2.293 106 Q HA 0.351 4.690 4.340 -0.001 0.000 0.261 106 Q C -0.563 175.480 176.000 0.073 0.000 0.960 106 Q CA -0.579 55.256 55.803 0.053 0.000 0.882 106 Q CB 1.556 30.326 28.738 0.052 0.000 1.275 106 Q HN 0.757 nan 8.270 nan 0.000 0.445 107 S N -0.164 115.591 115.700 0.092 0.000 2.648 107 S HA 0.595 5.064 4.470 -0.001 0.000 0.305 107 S C 0.159 174.821 174.600 0.104 0.000 1.094 107 S CA -0.731 57.537 58.200 0.113 0.000 0.983 107 S CB 1.342 64.643 63.200 0.169 0.000 1.101 107 S HN 0.582 nan 8.310 nan 0.000 0.514 108 T N -0.069 114.543 114.554 0.096 0.000 2.903 108 T HA 0.127 4.476 4.350 -0.001 0.000 0.314 108 T C 1.162 175.904 174.700 0.071 0.000 1.078 108 T CA -0.393 61.757 62.100 0.082 0.000 1.114 108 T CB 0.158 69.066 68.868 0.066 0.000 0.987 108 T HN 0.696 nan 8.240 nan 0.000 0.548 109 L N 1.108 122.326 121.223 -0.007 0.000 2.043 109 L HA -0.081 4.258 4.340 -0.001 0.000 0.212 109 L C 2.690 179.555 176.870 -0.007 0.000 1.075 109 L CA 2.299 57.053 54.840 -0.144 0.000 0.752 109 L CB -0.964 40.767 42.059 -0.546 0.000 0.891 109 L HN 0.997 nan 8.230 nan 0.000 0.432 110 E N -0.511 119.690 120.200 0.002 0.000 2.058 110 E HA -0.280 4.069 4.350 -0.001 0.000 0.194 110 E C 1.930 178.560 176.600 0.049 0.000 0.997 110 E CA 1.891 58.301 56.400 0.018 0.000 0.801 110 E CB -0.247 29.463 29.700 0.016 0.000 0.746 110 E HN 0.744 nan 8.360 nan 0.000 0.450 111 N N -0.688 118.057 118.700 0.076 0.000 2.188 111 N HA -0.138 4.601 4.740 -0.001 0.000 0.184 111 N C 1.738 177.322 175.510 0.124 0.000 1.018 111 N CA 0.920 54.019 53.050 0.081 0.000 0.858 111 N CB -0.217 38.322 38.487 0.086 0.000 0.989 111 N HN 0.144 nan 8.380 nan 0.000 0.426 112 F N 1.858 121.835 119.950 0.046 0.000 2.095 112 F HA -0.132 4.394 4.527 -0.002 0.000 0.298 112 F C 1.865 177.726 175.800 0.103 0.000 1.104 112 F CA 1.270 59.343 58.000 0.123 0.000 1.232 112 F CB -0.147 38.896 39.000 0.070 0.000 0.987 112 F HN -0.037 nan 8.300 nan 0.000 0.475 113 L N -0.102 121.219 121.223 0.163 0.000 2.056 113 L HA -0.173 4.166 4.340 -0.001 0.000 0.207 113 L C 2.507 179.332 176.870 -0.076 0.000 1.078 113 L CA 1.129 55.991 54.840 0.036 0.000 0.749 113 L CB -0.764 41.328 42.059 0.054 0.000 0.901 113 L HN 0.124 nan 8.230 nan 0.000 0.433 114 E N 0.014 120.178 120.200 -0.061 0.000 2.110 114 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 114 E C 2.230 178.727 176.600 -0.172 0.000 0.988 114 E CA 0.942 57.286 56.400 -0.093 0.000 0.804 114 E CB -0.127 29.537 29.700 -0.060 0.000 0.745 114 E HN 0.211 nan 8.360 nan 0.000 0.458 115 R N 1.201 121.558 120.500 -0.239 0.000 2.075 115 R HA -0.080 4.260 4.340 -0.001 0.000 0.232 115 R C 2.269 178.212 176.300 -0.595 0.000 1.126 115 R CA 0.711 56.559 56.100 -0.420 0.000 0.963 115 R CB -0.897 29.095 30.300 -0.514 0.000 0.858 115 R HN 0.194 nan 8.270 nan 0.000 0.435 116 L N 0.908 121.795 121.223 -0.561 0.000 2.093 116 L HA -0.035 4.304 4.340 -0.001 0.000 0.208 116 L C 2.098 178.825 176.870 -0.238 0.000 1.085 116 L CA 1.987 56.579 54.840 -0.413 0.000 0.755 116 L CB -0.592 41.310 42.059 -0.262 0.000 0.904 116 L HN 0.201 nan 8.230 nan 0.000 0.435 117 K N -1.292 118.990 120.400 -0.195 0.000 2.063 117 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 117 K C 1.897 178.412 176.600 -0.142 0.000 1.048 117 K CA 2.010 58.213 56.287 -0.140 0.000 0.928 117 K CB -0.280 32.151 32.500 -0.115 0.000 0.713 117 K HN 0.374 nan 8.250 nan 0.000 0.442 118 T N 1.123 115.571 114.554 -0.176 0.000 2.708 118 T HA -0.099 4.250 4.350 -0.001 0.000 0.266 118 T C 1.773 176.391 174.700 -0.137 0.000 1.037 118 T CA 1.588 63.597 62.100 -0.152 0.000 1.146 118 T CB -0.165 68.599 68.868 -0.173 0.000 0.865 118 T HN 0.184 nan 8.240 nan 0.000 0.435 119 I N 0.660 121.116 120.570 -0.190 0.000 2.226 119 I HA -0.185 3.985 4.170 -0.001 0.000 0.245 119 I C 2.386 178.489 176.117 -0.023 0.000 1.100 119 I CA 0.948 62.175 61.300 -0.122 0.000 1.374 119 I CB -0.230 37.660 38.000 -0.184 0.000 1.057 119 I HN 0.214 nan 8.210 nan 0.000 0.413 120 M N -0.129 119.448 119.600 -0.037 0.000 2.132 120 M HA -0.135 4.345 4.480 -0.001 0.000 0.263 120 M C 2.345 178.657 176.300 0.021 0.000 1.065 120 M CA 1.648 56.947 55.300 -0.003 0.000 1.122 120 M CB -1.225 31.341 32.600 -0.056 0.000 1.365 120 M HN 0.152 nan 8.290 nan 0.000 0.411 121 R N -0.244 120.241 120.500 -0.025 0.000 2.115 121 R HA -0.173 4.166 4.340 -0.001 0.000 0.230 121 R C 2.126 178.451 176.300 0.042 0.000 1.111 121 R CA 1.359 57.447 56.100 -0.020 0.000 0.976 121 R CB -0.250 30.004 30.300 -0.076 0.000 0.870 121 R HN 0.334 nan 8.270 nan 0.000 0.445 122 E N 1.359 121.571 120.200 0.019 0.000 2.072 122 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 122 E C 1.520 178.160 176.600 0.066 0.000 0.985 122 E CA 1.556 57.974 56.400 0.029 0.000 0.801 122 E CB 0.103 29.801 29.700 -0.004 0.000 0.750 122 E HN 0.091 nan 8.360 nan 0.000 0.452 123 K N -0.857 119.594 120.400 0.085 0.000 2.063 123 K HA -0.200 4.119 4.320 -0.001 0.000 0.208 123 K C 2.162 178.832 176.600 0.116 0.000 1.048 123 K CA 1.631 57.982 56.287 0.106 0.000 0.928 123 K CB -0.475 32.117 32.500 0.153 0.000 0.713 123 K HN 0.201 nan 8.250 nan 0.000 0.442 124 Y N 1.072 121.374 120.300 0.004 0.000 2.145 124 Y HA -0.287 4.263 4.550 -0.000 0.000 0.286 124 Y C 2.696 178.594 175.900 -0.004 0.000 1.145 124 Y CA 1.861 59.958 58.100 -0.005 0.000 1.148 124 Y CB -0.594 37.854 38.460 -0.019 0.000 0.981 124 Y HN 0.045 nan 8.280 nan 0.000 0.507 125 S N -0.138 115.716 115.700 0.257 0.000 2.374 125 S HA -0.203 4.267 4.470 -0.001 0.000 0.227 125 S C 2.042 176.676 174.600 0.058 0.000 1.037 125 S CA 1.575 59.866 58.200 0.152 0.000 1.024 125 S CB -0.306 62.953 63.200 0.098 0.000 0.861 125 S HN 0.397 nan 8.310 nan 0.000 0.456 126 K N 0.250 120.674 120.400 0.040 0.000 2.365 126 K HA 0.103 4.422 4.320 -0.001 0.000 0.199 126 K C 2.100 178.691 176.600 -0.015 0.000 1.045 126 K CA 0.610 56.905 56.287 0.013 0.000 0.962 126 K CB -0.681 31.831 32.500 0.019 0.000 0.759 126 K HN 0.476 nan 8.250 nan 0.000 0.469 127 c N 1.121 119.692 118.600 -0.049 0.000 2.485 127 c HA 0.036 4.605 4.570 -0.001 0.000 0.278 127 c C 1.590 175.608 174.090 -0.120 0.000 1.356 127 c CA 0.051 56.320 56.329 -0.101 0.000 1.747 127 c CB -0.389 42.012 42.510 -0.181 0.000 2.001 127 c HN 0.403 nan 8.230 nan 0.000 0.501 128 S N 0.748 116.376 115.700 -0.119 0.000 2.718 128 S HA 0.582 5.051 4.470 -0.001 0.000 0.300 128 S C 0.045 174.629 174.600 -0.028 0.000 1.117 128 S CA -0.275 57.872 58.200 -0.090 0.000 1.002 128 S CB 1.090 64.231 63.200 -0.099 0.000 1.092 128 S HN 0.534 nan 8.310 nan 0.000 0.542 129 S N 0.000 115.690 115.700 -0.017 0.000 2.498 129 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 129 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 129 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517