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 1ha7_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS IADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSXXXXXXX DATA SEQUENCE XXXXXGDAAT EANSYLDYAI NALS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.249 176.300 -0.085 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.093 0.000 0.988 1 M CB 0.000 32.529 32.600 -0.119 0.000 1.302 2 K N 3.475 123.822 120.400 -0.088 0.000 2.166 2 K HA 0.347 4.666 4.320 -0.001 0.000 0.273 2 K C -1.038 175.510 176.600 -0.087 0.000 1.095 2 K CA 0.655 56.895 56.287 -0.079 0.000 0.985 2 K CB -0.171 32.283 32.500 -0.076 0.000 1.172 2 K HN 0.606 nan 8.250 nan 0.000 0.401 3 T N 1.295 115.802 114.554 -0.078 0.000 2.923 3 T HA 0.390 4.739 4.350 -0.001 0.000 0.311 3 T C -2.228 172.424 174.700 -0.079 0.000 1.183 3 T CA -1.864 60.189 62.100 -0.078 0.000 1.020 3 T CB 1.697 70.514 68.868 -0.085 0.000 1.165 3 T HN 0.080 nan 8.240 nan 0.000 0.482 4 P HA -0.076 nan 4.420 nan 0.000 0.214 4 P C 1.804 179.035 177.300 -0.115 0.000 1.169 4 P CA 1.098 64.137 63.100 -0.102 0.000 0.908 4 P CB -0.004 31.619 31.700 -0.128 0.000 0.791 5 L N -1.596 119.541 121.223 -0.143 0.000 2.017 5 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 5 L C 2.360 179.181 176.870 -0.082 0.000 1.073 5 L CA 1.993 56.756 54.840 -0.127 0.000 0.745 5 L CB -1.659 40.321 42.059 -0.131 0.000 0.894 5 L HN 0.070 nan 8.230 nan 0.000 0.432 6 T N -0.811 113.698 114.554 -0.075 0.000 2.746 6 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 6 T C 1.784 176.450 174.700 -0.057 0.000 1.039 6 T CA 1.194 63.258 62.100 -0.061 0.000 1.142 6 T CB -0.114 68.716 68.868 -0.062 0.000 0.866 6 T HN 0.360 nan 8.240 nan 0.000 0.444 7 E N 0.979 121.144 120.200 -0.059 0.000 2.106 7 E HA -0.058 4.292 4.350 -0.001 0.000 0.192 7 E C 2.632 179.204 176.600 -0.046 0.000 0.984 7 E CA 0.935 57.305 56.400 -0.050 0.000 0.806 7 E CB -0.234 29.438 29.700 -0.047 0.000 0.750 7 E HN 0.474 nan 8.360 nan 0.000 0.458 8 A N 1.311 124.099 122.820 -0.054 0.000 1.873 8 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 8 A C 2.583 180.141 177.584 -0.043 0.000 1.193 8 A CA 1.682 53.690 52.037 -0.049 0.000 0.629 8 A CB -0.909 18.053 19.000 -0.062 0.000 0.826 8 A HN 0.123 nan 8.150 nan 0.000 0.447 9 V N 0.006 119.893 119.914 -0.046 0.000 2.295 9 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 9 V C 2.807 178.874 176.094 -0.044 0.000 1.049 9 V CA 2.388 64.662 62.300 -0.044 0.000 1.024 9 V CB -0.931 30.865 31.823 -0.045 0.000 0.648 9 V HN 0.581 nan 8.190 nan 0.000 0.447 10 S N -0.013 115.661 115.700 -0.042 0.000 2.368 10 S HA -0.130 4.340 4.470 -0.001 0.000 0.225 10 S C 1.880 176.460 174.600 -0.034 0.000 1.030 10 S CA 1.739 59.916 58.200 -0.039 0.000 0.999 10 S CB -0.363 62.814 63.200 -0.037 0.000 0.844 10 S HN 0.518 nan 8.310 nan 0.000 0.459 11 I N 1.725 122.276 120.570 -0.031 0.000 2.179 11 I HA -0.218 3.951 4.170 -0.001 0.000 0.242 11 I C 2.761 178.864 176.117 -0.023 0.000 1.088 11 I CA 1.186 62.471 61.300 -0.024 0.000 1.357 11 I CB -0.589 37.399 38.000 -0.021 0.000 1.051 11 I HN 0.274 nan 8.210 nan 0.000 0.409 12 A N 0.409 123.213 122.820 -0.026 0.000 1.877 12 A HA -0.286 4.034 4.320 -0.001 0.000 0.216 12 A C 2.038 179.598 177.584 -0.039 0.000 1.186 12 A CA 2.246 54.269 52.037 -0.024 0.000 0.620 12 A CB -0.687 18.299 19.000 -0.024 0.000 0.822 12 A HN 0.424 nan 8.150 nan 0.000 0.443 13 D N -0.407 119.963 120.400 -0.051 0.000 2.117 13 D HA -0.149 4.490 4.640 -0.001 0.000 0.197 13 D C 2.230 178.504 176.300 -0.045 0.000 0.987 13 D CA 1.724 55.688 54.000 -0.061 0.000 0.829 13 D CB -0.204 40.560 40.800 -0.060 0.000 0.961 13 D HN 0.360 nan 8.370 nan 0.000 0.460 14 S N -0.747 114.932 115.700 -0.034 0.000 2.420 14 S HA -0.216 4.254 4.470 -0.001 0.000 0.237 14 S C 1.630 176.218 174.600 -0.020 0.000 1.023 14 S CA 1.459 59.644 58.200 -0.025 0.000 0.991 14 S CB -0.249 62.938 63.200 -0.021 0.000 0.792 14 S HN 0.397 nan 8.310 nan 0.000 0.488 15 Q N -0.407 119.382 119.800 -0.018 0.000 2.282 15 Q HA 0.346 4.686 4.340 -0.001 0.000 0.206 15 Q C 1.160 177.155 176.000 -0.008 0.000 0.878 15 Q CA 0.267 56.065 55.803 -0.009 0.000 0.944 15 Q CB 0.345 29.082 28.738 -0.002 0.000 1.100 15 Q HN 0.625 nan 8.270 nan 0.000 0.509 16 G N 1.970 110.756 108.800 -0.025 0.000 2.221 16 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.265 16 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.265 16 G C -0.288 174.602 174.900 -0.017 0.000 1.041 16 G CA 0.146 45.226 45.100 -0.033 0.000 0.807 16 G HN 0.189 nan 8.290 nan 0.000 0.502 17 R N -1.367 119.124 120.500 -0.015 0.000 2.664 17 R HA 0.653 4.992 4.340 -0.001 0.000 0.286 17 R C 0.015 176.330 176.300 0.024 0.000 0.967 17 R CA -0.916 55.212 56.100 0.047 0.000 0.933 17 R CB 0.991 31.325 30.300 0.057 0.000 1.146 17 R HN 0.069 nan 8.270 nan 0.000 0.468 18 F N 1.400 121.343 119.950 -0.011 0.000 2.440 18 F HA 0.158 4.685 4.527 -0.001 0.000 0.323 18 F C 0.941 176.732 175.800 -0.015 0.000 1.192 18 F CA -0.097 57.896 58.000 -0.012 0.000 1.252 18 F CB 0.449 39.443 39.000 -0.010 0.000 1.214 18 F HN 0.154 nan 8.300 nan 0.000 0.578 19 L N 1.496 122.818 121.223 0.164 0.000 2.452 19 L HA 0.288 4.627 4.340 -0.001 0.000 0.267 19 L C 0.367 177.287 176.870 0.083 0.000 1.188 19 L CA -0.022 54.865 54.840 0.079 0.000 0.821 19 L CB 0.526 42.610 42.059 0.041 0.000 1.102 19 L HN 0.792 nan 8.230 nan 0.000 0.470 20 S N -1.124 114.600 115.700 0.040 0.000 2.911 20 S HA 0.289 4.759 4.470 -0.001 0.000 0.319 20 S C 0.858 175.461 174.600 0.004 0.000 1.154 20 S CA -0.064 58.152 58.200 0.026 0.000 0.857 20 S CB 1.067 64.285 63.200 0.030 0.000 1.279 20 S HN 0.639 nan 8.310 nan 0.000 0.593 21 S N 0.687 116.392 115.700 0.008 0.000 2.374 21 S HA -0.177 4.293 4.470 -0.001 0.000 0.227 21 S C 1.710 176.313 174.600 0.005 0.000 1.037 21 S CA 2.164 60.371 58.200 0.011 0.000 1.024 21 S CB -1.848 61.370 63.200 0.030 0.000 0.861 21 S HN 0.764 nan 8.310 nan 0.000 0.456 22 T N 2.396 116.955 114.554 0.008 0.000 2.652 22 T HA -0.115 4.234 4.350 -0.001 0.000 0.267 22 T C 1.761 176.452 174.700 -0.015 0.000 1.039 22 T CA 1.996 64.099 62.100 0.005 0.000 1.153 22 T CB -0.587 68.284 68.868 0.005 0.000 0.863 22 T HN 0.605 nan 8.240 nan 0.000 0.428 23 E N 0.543 120.727 120.200 -0.026 0.000 2.150 23 E HA 0.034 4.383 4.350 -0.001 0.000 0.193 23 E C 2.082 178.628 176.600 -0.091 0.000 0.985 23 E CA 0.587 56.958 56.400 -0.048 0.000 0.814 23 E CB -0.310 29.368 29.700 -0.036 0.000 0.752 23 E HN 0.494 nan 8.360 nan 0.000 0.466 24 I N 0.712 121.213 120.570 -0.114 0.000 2.315 24 I HA -0.289 3.881 4.170 -0.001 0.000 0.248 24 I C 2.145 178.063 176.117 -0.332 0.000 1.117 24 I CA 1.149 62.294 61.300 -0.259 0.000 1.404 24 I CB -0.194 37.649 38.000 -0.262 0.000 1.071 24 I HN 0.155 nan 8.210 nan 0.000 0.419 25 Q N 0.002 119.749 119.800 -0.088 0.000 2.167 25 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 25 Q C 2.415 178.448 176.000 0.055 0.000 0.970 25 Q CA 1.201 57.062 55.803 0.096 0.000 0.855 25 Q CB -0.038 28.776 28.738 0.126 0.000 0.911 25 Q HN 0.365 nan 8.270 nan 0.000 0.438 26 V N 1.053 120.952 119.914 -0.025 0.000 2.287 26 V HA -0.315 3.805 4.120 -0.001 0.000 0.248 26 V C 2.287 178.322 176.094 -0.099 0.000 1.053 26 V CA 1.974 64.245 62.300 -0.048 0.000 1.027 26 V CB -0.986 30.797 31.823 -0.067 0.000 0.646 26 V HN 0.416 nan 8.190 nan 0.000 0.447 27 A N -0.556 122.167 122.820 -0.162 0.000 1.902 27 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 27 A C 2.050 179.569 177.584 -0.109 0.000 1.181 27 A CA 1.776 53.642 52.037 -0.285 0.000 0.623 27 A CB -0.703 18.193 19.000 -0.173 0.000 0.818 27 A HN 0.436 nan 8.150 nan 0.000 0.443 28 F N 0.518 120.505 119.950 0.062 0.000 2.126 28 F HA -0.090 4.436 4.527 -0.001 0.000 0.299 28 F C 2.646 178.479 175.800 0.055 0.000 1.096 28 F CA 0.735 58.812 58.000 0.128 0.000 1.255 28 F CB -1.265 37.787 39.000 0.086 0.000 0.997 28 F HN 0.264 nan 8.300 nan 0.000 0.479 29 G N -0.807 108.104 108.800 0.186 0.000 2.421 29 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.216 29 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.216 29 G C 1.799 176.706 174.900 0.012 0.000 1.171 29 G CA 1.022 46.169 45.100 0.079 0.000 0.775 29 G HN 0.201 nan 8.290 nan 0.000 0.543 30 R N 0.302 120.736 120.500 -0.111 0.000 2.070 30 R HA -0.016 4.324 4.340 -0.001 0.000 0.233 30 R C 2.232 178.449 176.300 -0.138 0.000 1.137 30 R CA 1.376 57.348 56.100 -0.212 0.000 0.945 30 R CB -1.080 28.948 30.300 -0.454 0.000 0.845 30 R HN 0.320 nan 8.270 nan 0.000 0.430 31 F N 0.948 120.944 119.950 0.077 0.000 2.216 31 F HA 0.006 4.532 4.527 -0.001 0.000 0.300 31 F C 2.497 178.339 175.800 0.071 0.000 1.085 31 F CA 1.577 59.624 58.000 0.079 0.000 1.326 31 F CB -0.721 38.345 39.000 0.110 0.000 1.027 31 F HN 0.141 nan 8.300 nan 0.000 0.497 32 R N 0.465 121.108 120.500 0.237 0.000 2.066 32 R HA -0.210 4.130 4.340 -0.001 0.000 0.232 32 R C 2.187 178.545 176.300 0.096 0.000 1.131 32 R CA 1.690 57.874 56.100 0.140 0.000 0.955 32 R CB -0.501 29.858 30.300 0.098 0.000 0.851 32 R HN 0.198 nan 8.270 nan 0.000 0.432 33 Q N 0.587 120.432 119.800 0.075 0.000 2.170 33 Q HA -0.040 4.300 4.340 -0.001 0.000 0.203 33 Q C 1.845 177.885 176.000 0.066 0.000 0.976 33 Q CA 1.906 57.740 55.803 0.052 0.000 0.858 33 Q CB -0.304 28.453 28.738 0.030 0.000 0.907 33 Q HN 0.483 nan 8.270 nan 0.000 0.433 34 A N 0.736 123.611 122.820 0.092 0.000 1.948 34 A HA -0.296 4.024 4.320 -0.001 0.000 0.220 34 A C 2.046 179.684 177.584 0.091 0.000 1.177 34 A CA 1.949 54.049 52.037 0.106 0.000 0.636 34 A CB -0.695 18.410 19.000 0.176 0.000 0.815 34 A HN 0.454 nan 8.150 nan 0.000 0.449 35 K N -0.464 119.988 120.400 0.087 0.000 2.032 35 K HA -0.155 4.164 4.320 -0.001 0.000 0.209 35 K C 2.150 178.779 176.600 0.048 0.000 1.048 35 K CA 1.504 57.829 56.287 0.063 0.000 0.927 35 K CB -0.350 32.182 32.500 0.054 0.000 0.712 35 K HN 0.394 nan 8.250 nan 0.000 0.441 36 A N 0.454 123.300 122.820 0.043 0.000 1.897 36 A HA 0.005 4.325 4.320 -0.001 0.000 0.215 36 A C 2.367 179.972 177.584 0.036 0.000 1.181 36 A CA 1.615 53.670 52.037 0.031 0.000 0.620 36 A CB -1.062 17.951 19.000 0.022 0.000 0.821 36 A HN 0.556 nan 8.150 nan 0.000 0.443 37 G N 0.029 108.861 108.800 0.053 0.000 2.440 37 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.218 37 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.218 37 G C 1.538 176.476 174.900 0.063 0.000 1.154 37 G CA 1.096 46.238 45.100 0.070 0.000 0.767 37 G HN 0.427 nan 8.290 nan 0.000 0.552 38 L N 0.915 122.174 121.223 0.060 0.000 2.093 38 L HA -0.043 4.297 4.340 -0.001 0.000 0.208 38 L C 3.025 179.921 176.870 0.044 0.000 1.085 38 L CA 1.615 56.488 54.840 0.056 0.000 0.755 38 L CB -0.417 41.677 42.059 0.058 0.000 0.904 38 L HN 0.530 nan 8.230 nan 0.000 0.435 39 E N 0.486 120.707 120.200 0.036 0.000 2.158 39 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 39 E C 2.196 178.806 176.600 0.017 0.000 0.982 39 E CA 0.945 57.360 56.400 0.025 0.000 0.823 39 E CB -0.213 29.499 29.700 0.020 0.000 0.766 39 E HN 0.366 nan 8.360 nan 0.000 0.468 40 A N 2.000 124.828 122.820 0.014 0.000 1.898 40 A HA 0.030 4.349 4.320 -0.001 0.000 0.216 40 A C 2.542 180.132 177.584 0.010 0.000 1.181 40 A CA 1.683 53.716 52.037 -0.006 0.000 0.620 40 A CB -0.804 18.190 19.000 -0.011 0.000 0.819 40 A HN 0.390 nan 8.150 nan 0.000 0.442 41 A N -0.253 122.588 122.820 0.034 0.000 1.908 41 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 41 A C 2.138 179.745 177.584 0.038 0.000 1.181 41 A CA 2.074 54.137 52.037 0.044 0.000 0.627 41 A CB -0.463 18.574 19.000 0.062 0.000 0.818 41 A HN 0.546 nan 8.150 nan 0.000 0.445 42 K N -0.533 119.888 120.400 0.036 0.000 2.097 42 K HA -0.060 4.260 4.320 -0.001 0.000 0.206 42 K C 2.140 178.757 176.600 0.028 0.000 1.049 42 K CA 1.123 57.430 56.287 0.033 0.000 0.933 42 K CB -0.276 32.243 32.500 0.031 0.000 0.717 42 K HN 0.399 nan 8.250 nan 0.000 0.442 43 A N 0.985 123.818 122.820 0.020 0.000 1.897 43 A HA -0.069 4.250 4.320 -0.001 0.000 0.215 43 A C 2.053 179.653 177.584 0.027 0.000 1.181 43 A CA 0.983 53.031 52.037 0.018 0.000 0.620 43 A CB -0.480 18.523 19.000 0.004 0.000 0.821 43 A HN 0.261 nan 8.150 nan 0.000 0.443 44 L N -0.731 120.507 121.223 0.025 0.000 2.017 44 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 44 L C 2.787 179.685 176.870 0.047 0.000 1.073 44 L CA 1.782 56.648 54.840 0.044 0.000 0.745 44 L CB -1.028 41.057 42.059 0.043 0.000 0.894 44 L HN 0.321 nan 8.230 nan 0.000 0.432 45 T N -0.536 114.040 114.554 0.038 0.000 2.720 45 T HA -0.199 4.151 4.350 -0.001 0.000 0.268 45 T C 2.092 176.814 174.700 0.038 0.000 1.037 45 T CA 1.756 63.877 62.100 0.036 0.000 1.144 45 T CB -0.287 68.603 68.868 0.036 0.000 0.864 45 T HN 0.561 nan 8.240 nan 0.000 0.444 46 S N 2.081 117.802 115.700 0.036 0.000 2.423 46 S HA -0.100 4.370 4.470 -0.001 0.000 0.231 46 S C 1.518 176.141 174.600 0.039 0.000 1.014 46 S CA 0.792 59.013 58.200 0.035 0.000 0.965 46 S CB -0.376 62.843 63.200 0.031 0.000 0.785 46 S HN 0.783 nan 8.310 nan 0.000 0.495 47 K N 0.096 120.524 120.400 0.047 0.000 2.618 47 K HA 0.676 4.995 4.320 -0.001 0.000 0.207 47 K C 1.433 178.072 176.600 0.064 0.000 1.058 47 K CA 0.258 56.578 56.287 0.055 0.000 1.086 47 K CB 0.397 32.934 32.500 0.061 0.000 0.827 47 K HN 0.210 nan 8.250 nan 0.000 0.481 48 A N 1.710 124.564 122.820 0.056 0.000 1.908 48 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 48 A C 1.315 178.932 177.584 0.055 0.000 1.181 48 A CA 1.966 54.038 52.037 0.059 0.000 0.627 48 A CB -0.427 18.600 19.000 0.046 0.000 0.818 48 A HN 0.379 nan 8.150 nan 0.000 0.445 49 D N 0.031 120.458 120.400 0.044 0.000 2.092 49 D HA -0.143 4.497 4.640 -0.001 0.000 0.193 49 D C 2.509 178.833 176.300 0.040 0.000 0.994 49 D CA 2.101 56.122 54.000 0.035 0.000 0.828 49 D CB -0.314 40.504 40.800 0.028 0.000 0.963 49 D HN 0.583 nan 8.370 nan 0.000 0.450 50 S N -0.335 115.398 115.700 0.054 0.000 2.428 50 S HA -0.031 4.439 4.470 -0.001 0.000 0.230 50 S C 2.114 176.780 174.600 0.111 0.000 1.014 50 S CA 0.375 58.615 58.200 0.068 0.000 0.957 50 S CB -0.479 62.764 63.200 0.072 0.000 0.784 50 S HN 0.210 nan 8.310 nan 0.000 0.499 51 L N 0.565 121.864 121.223 0.128 0.000 2.072 51 L HA 0.065 4.405 4.340 -0.001 0.000 0.205 51 L C 2.588 179.542 176.870 0.141 0.000 1.079 51 L CA 1.155 56.116 54.840 0.202 0.000 0.752 51 L CB -0.498 41.660 42.059 0.166 0.000 0.906 51 L HN 0.307 nan 8.230 nan 0.000 0.436 52 I N -0.339 120.271 120.570 0.068 0.000 2.163 52 I HA -0.288 3.881 4.170 -0.001 0.000 0.240 52 I C 2.840 178.923 176.117 -0.057 0.000 1.081 52 I CA 1.639 62.947 61.300 0.013 0.000 1.353 52 I CB -0.395 37.614 38.000 0.015 0.000 1.054 52 I HN 0.329 nan 8.210 nan 0.000 0.407 53 S N 0.986 116.661 115.700 -0.042 0.000 2.382 53 S HA -0.109 4.360 4.470 -0.001 0.000 0.228 53 S C 2.140 176.642 174.600 -0.162 0.000 1.027 53 S CA 1.138 59.294 58.200 -0.072 0.000 0.991 53 S CB -1.230 61.952 63.200 -0.029 0.000 0.823 53 S HN 0.487 nan 8.310 nan 0.000 0.469 54 G N 1.413 110.105 108.800 -0.181 0.000 2.402 54 G HA2 0.124 4.084 3.960 -0.001 0.000 0.216 54 G HA3 0.124 4.084 3.960 -0.001 0.000 0.216 54 G C 1.710 175.966 174.900 -1.073 0.000 1.162 54 G CA 0.742 45.573 45.100 -0.448 0.000 0.777 54 G HN 0.795 nan 8.290 nan 0.000 0.539 55 A N 1.124 123.444 122.820 -0.834 0.000 1.933 55 A HA 0.290 4.610 4.320 -0.001 0.000 0.218 55 A C 2.783 180.057 177.584 -0.516 0.000 1.175 55 A CA 2.146 53.781 52.037 -0.670 0.000 0.628 55 A CB -0.685 18.256 19.000 -0.099 0.000 0.814 55 A HN 0.730 nan 8.150 nan 0.000 0.444 56 A N -0.966 121.582 122.820 -0.454 0.000 1.902 56 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 56 A C 2.147 179.225 177.584 -0.844 0.000 1.181 56 A CA 2.071 53.736 52.037 -0.620 0.000 0.623 56 A CB -0.510 18.256 19.000 -0.390 0.000 0.818 56 A HN 0.500 nan 8.150 nan 0.000 0.443 57 Q N -0.077 119.444 119.800 -0.465 0.000 2.124 57 Q HA -0.030 4.310 4.340 -0.001 0.000 0.202 57 Q C 2.008 177.838 176.000 -0.285 0.000 0.977 57 Q CA 1.967 57.624 55.803 -0.243 0.000 0.850 57 Q CB -0.651 27.994 28.738 -0.155 0.000 0.901 57 Q HN 0.569 nan 8.270 nan 0.000 0.429 58 A N -0.720 121.857 122.820 -0.405 0.000 1.902 58 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 58 A C 2.229 179.695 177.584 -0.197 0.000 1.181 58 A CA 1.723 53.601 52.037 -0.265 0.000 0.623 58 A CB -0.780 18.055 19.000 -0.275 0.000 0.818 58 A HN 0.265 nan 8.150 nan 0.000 0.443 59 V N -1.232 118.499 119.914 -0.305 0.000 2.358 59 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 59 V C 2.391 178.423 176.094 -0.104 0.000 1.047 59 V CA 1.805 63.997 62.300 -0.179 0.000 1.035 59 V CB -1.170 30.418 31.823 -0.392 0.000 0.658 59 V HN 0.644 nan 8.190 nan 0.000 0.452 60 Y N 0.894 121.115 120.300 -0.132 0.000 2.293 60 Y HA -0.078 4.471 4.550 -0.001 0.000 0.291 60 Y C 2.504 178.328 175.900 -0.126 0.000 1.137 60 Y CA 0.581 58.584 58.100 -0.161 0.000 1.202 60 Y CB -1.038 37.318 38.460 -0.173 0.000 0.990 60 Y HN 0.315 nan 8.280 nan 0.000 0.537 61 N N 0.366 119.075 118.700 0.015 0.000 2.106 61 N HA -0.150 4.590 4.740 -0.001 0.000 0.188 61 N C 1.896 177.355 175.510 -0.086 0.000 1.029 61 N CA 1.308 54.339 53.050 -0.032 0.000 0.848 61 N CB -0.335 38.123 38.487 -0.048 0.000 1.007 61 N HN 0.368 nan 8.380 nan 0.000 0.423 62 K N -0.274 120.023 120.400 -0.172 0.000 2.062 62 K HA 0.009 4.328 4.320 -0.001 0.000 0.205 62 K C -0.297 176.016 176.600 -0.477 0.000 1.051 62 K CA 0.820 56.873 56.287 -0.391 0.000 0.941 62 K CB 0.074 32.203 32.500 -0.618 0.000 0.719 62 K HN -0.002 nan 8.250 nan 0.000 0.440 63 F N 1.751 121.699 119.950 -0.003 0.000 2.389 63 F HA 0.301 4.827 4.527 -0.001 0.000 0.327 63 F C -1.844 173.830 175.800 -0.210 0.000 1.204 63 F CA -2.489 55.490 58.000 -0.035 0.000 1.209 63 F CB 1.399 40.292 39.000 -0.179 0.000 1.460 63 F HN 0.031 nan 8.300 nan 0.000 0.537 64 P HA -0.253 nan 4.420 nan 0.000 0.219 64 P C 1.526 178.778 177.300 -0.080 0.000 1.146 64 P CA 1.596 64.686 63.100 -0.016 0.000 0.808 64 P CB -0.225 31.485 31.700 0.018 0.000 0.779 65 Y N 0.894 121.175 120.300 -0.033 0.000 2.384 65 Y HA -0.134 4.416 4.550 -0.000 0.000 0.289 65 Y C 2.100 177.841 175.900 -0.264 0.000 1.152 65 Y CA 1.522 59.545 58.100 -0.128 0.000 1.258 65 Y CB -2.545 35.856 38.460 -0.097 0.000 0.979 65 Y HN -0.019 nan 8.280 nan 0.000 0.549 66 T N -2.603 111.415 114.554 -0.894 0.000 3.007 66 T HA -0.114 4.236 4.350 -0.001 0.000 0.270 66 T C 1.347 175.785 174.700 -0.437 0.000 1.107 66 T CA 1.169 62.813 62.100 -0.759 0.000 1.118 66 T CB -0.919 67.395 68.868 -0.924 0.000 0.889 66 T HN 0.611 nan 8.240 nan 0.000 0.506 67 T N -2.002 112.326 114.554 -0.376 0.000 3.176 67 T HA 0.374 4.724 4.350 -0.001 0.000 0.263 67 T C 1.270 175.832 174.700 -0.231 0.000 1.021 67 T CA -0.516 61.372 62.100 -0.354 0.000 0.905 67 T CB 0.141 68.753 68.868 -0.428 0.000 1.057 67 T HN 0.492 nan 8.240 nan 0.000 0.558 68 Q N -0.043 119.635 119.800 -0.205 0.000 2.527 68 Q HA 0.431 4.771 4.340 -0.001 0.000 0.252 68 Q C 0.401 176.330 176.000 -0.118 0.000 0.827 68 Q CA -0.125 55.598 55.803 -0.133 0.000 0.979 68 Q CB 0.349 29.032 28.738 -0.093 0.000 1.248 68 Q HN 0.425 nan 8.270 nan 0.000 0.578 69 M N 1.888 121.366 119.600 -0.204 0.000 2.252 69 M HA -0.018 4.461 4.480 -0.001 0.000 0.333 69 M C 0.879 177.199 176.300 0.033 0.000 1.111 69 M CA 0.164 55.363 55.300 -0.168 0.000 1.140 69 M CB 0.591 32.884 32.600 -0.512 0.000 1.538 69 M HN 0.090 nan 8.290 nan 0.000 0.448 70 Q N 1.579 121.449 119.800 0.116 0.000 2.245 70 Q HA 0.076 4.415 4.340 -0.001 0.000 0.201 70 Q C 0.974 177.100 176.000 0.210 0.000 0.955 70 Q CA 0.611 56.499 55.803 0.141 0.000 0.870 70 Q CB -0.716 28.076 28.738 0.090 0.000 0.945 70 Q HN 0.970 nan 8.270 nan 0.000 0.461 71 G N 2.886 111.888 108.800 0.336 0.000 2.707 71 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.231 71 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.231 71 G C -1.474 173.489 174.900 0.105 0.000 1.246 71 G CA -0.534 44.684 45.100 0.196 0.000 0.852 71 G HN 0.121 nan 8.290 nan 0.000 0.584 72 P HA -0.078 nan 4.420 nan 0.000 0.233 72 P C 0.919 178.233 177.300 0.023 0.000 1.167 72 P CA 0.997 64.126 63.100 0.048 0.000 0.770 72 P CB -0.028 31.713 31.700 0.068 0.000 0.837 73 N N -1.869 116.782 118.700 -0.082 0.000 2.467 73 N HA -0.055 4.684 4.740 -0.001 0.000 0.184 73 N C 0.460 175.869 175.510 -0.167 0.000 1.106 73 N CA -0.121 52.865 53.050 -0.105 0.000 0.892 73 N CB -0.471 37.916 38.487 -0.168 0.000 0.969 73 N HN 0.181 nan 8.380 nan 0.000 0.454 74 Y N -0.203 120.139 120.300 0.070 0.000 2.565 74 Y HA 0.603 5.152 4.550 -0.001 0.000 0.325 74 Y C 0.400 176.225 175.900 -0.125 0.000 1.221 74 Y CA -1.570 56.481 58.100 -0.082 0.000 1.316 74 Y CB 1.251 39.674 38.460 -0.061 0.000 1.404 74 Y HN -0.037 nan 8.280 nan 0.000 0.527 75 A N 0.080 122.884 122.820 -0.028 0.000 3.041 75 A HA 0.572 4.892 4.320 -0.001 0.000 0.307 75 A C 0.834 178.300 177.584 -0.197 0.000 1.116 75 A CA 0.147 52.107 52.037 -0.128 0.000 1.001 75 A CB -0.867 18.024 19.000 -0.182 0.000 1.112 75 A HN 0.778 nan 8.150 nan 0.000 0.556 76 A N 0.189 122.947 122.820 -0.104 0.000 2.178 76 A HA 0.326 4.646 4.320 -0.001 0.000 0.211 76 A C 0.660 178.185 177.584 -0.099 0.000 1.157 76 A CA 0.914 52.879 52.037 -0.120 0.000 0.780 76 A CB -0.125 18.835 19.000 -0.065 0.000 0.828 76 A HN 0.620 nan 8.150 nan 0.000 0.476 77 D N -3.158 117.196 120.400 -0.077 0.000 2.493 77 D HA 0.343 4.983 4.640 -0.001 0.000 0.239 77 D C 0.534 176.793 176.300 -0.069 0.000 1.049 77 D CA -0.712 53.252 54.000 -0.061 0.000 1.008 77 D CB 0.555 41.338 40.800 -0.028 0.000 1.398 77 D HN -0.145 nan 8.370 nan 0.000 0.513 78 Q N 0.043 119.811 119.800 -0.054 0.000 2.135 78 Q HA -0.161 4.178 4.340 -0.001 0.000 0.204 78 Q C 2.027 178.005 176.000 -0.036 0.000 0.981 78 Q CA 1.926 57.699 55.803 -0.049 0.000 0.856 78 Q CB -0.126 28.590 28.738 -0.037 0.000 0.902 78 Q HN 0.563 nan 8.270 nan 0.000 0.425 79 R N -0.876 119.609 120.500 -0.025 0.000 2.094 79 R HA -0.164 4.176 4.340 -0.001 0.000 0.239 79 R C 2.048 178.339 176.300 -0.016 0.000 1.137 79 R CA 1.817 57.908 56.100 -0.015 0.000 0.943 79 R CB -0.889 29.409 30.300 -0.003 0.000 0.850 79 R HN 0.438 nan 8.270 nan 0.000 0.433 80 G N 0.810 109.598 108.800 -0.020 0.000 2.402 80 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.216 80 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.216 80 G C 1.314 176.200 174.900 -0.023 0.000 1.162 80 G CA 0.631 45.720 45.100 -0.018 0.000 0.777 80 G HN 0.338 nan 8.290 nan 0.000 0.539 81 K N 0.271 120.644 120.400 -0.045 0.000 2.147 81 K HA -0.058 4.262 4.320 -0.001 0.000 0.205 81 K C 1.971 178.576 176.600 0.008 0.000 1.049 81 K CA 1.220 57.500 56.287 -0.012 0.000 0.936 81 K CB -0.037 32.420 32.500 -0.072 0.000 0.722 81 K HN 0.161 nan 8.250 nan 0.000 0.446 82 D N 0.742 121.132 120.400 -0.016 0.000 2.123 82 D HA -0.092 4.547 4.640 -0.001 0.000 0.200 82 D C 1.794 178.070 176.300 -0.039 0.000 0.976 82 D CA 0.899 54.884 54.000 -0.025 0.000 0.831 82 D CB 0.072 40.856 40.800 -0.025 0.000 0.974 82 D HN -0.022 nan 8.370 nan 0.000 0.469 83 K N 0.585 120.967 120.400 -0.030 0.000 2.063 83 K HA -0.101 4.219 4.320 -0.001 0.000 0.208 83 K C 2.270 178.853 176.600 -0.029 0.000 1.048 83 K CA 0.342 56.608 56.287 -0.036 0.000 0.928 83 K CB -0.939 31.554 32.500 -0.012 0.000 0.713 83 K HN 0.217 nan 8.250 nan 0.000 0.442 84 C N 0.827 120.124 119.300 -0.006 0.000 2.473 84 C HA -0.030 4.430 4.460 -0.001 0.000 0.279 84 C C 2.842 177.810 174.990 -0.037 0.000 1.250 84 C CA 1.244 60.257 59.018 -0.009 0.000 1.713 84 C CB -0.978 26.767 27.740 0.008 0.000 2.066 84 C HN 0.548 nan 8.230 nan 0.000 0.474 85 A N 0.475 123.273 122.820 -0.037 0.000 1.948 85 A HA -0.246 4.074 4.320 -0.001 0.000 0.220 85 A C 2.374 179.902 177.584 -0.094 0.000 1.177 85 A CA 2.008 54.013 52.037 -0.055 0.000 0.636 85 A CB -0.844 18.135 19.000 -0.034 0.000 0.815 85 A HN 0.762 nan 8.150 nan 0.000 0.449 86 R N -0.349 120.060 120.500 -0.151 0.000 2.080 86 R HA -0.196 4.143 4.340 -0.001 0.000 0.236 86 R C 1.531 177.520 176.300 -0.518 0.000 1.137 86 R CA 2.081 57.975 56.100 -0.342 0.000 0.943 86 R CB -0.482 29.605 30.300 -0.355 0.000 0.846 86 R HN 0.454 nan 8.270 nan 0.000 0.431 87 D N 0.516 120.764 120.400 -0.254 0.000 2.104 87 D HA -0.161 4.478 4.640 -0.001 0.000 0.194 87 D C 1.949 178.398 176.300 0.249 0.000 0.994 87 D CA 1.433 55.443 54.000 0.017 0.000 0.830 87 D CB -0.236 40.768 40.800 0.341 0.000 0.959 87 D HN 0.341 nan 8.370 nan 0.000 0.452 88 I N 0.678 121.349 120.570 0.167 0.000 2.286 88 I HA -0.170 4.000 4.170 -0.001 0.000 0.248 88 I C 2.473 178.699 176.117 0.182 0.000 1.115 88 I CA 1.308 62.715 61.300 0.178 0.000 1.392 88 I CB -0.513 37.505 38.000 0.029 0.000 1.065 88 I HN 0.032 nan 8.210 nan 0.000 0.418 89 G N 0.047 108.889 108.800 0.070 0.000 2.432 89 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.219 89 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.219 89 G C 1.461 176.476 174.900 0.193 0.000 1.135 89 G CA 0.455 45.603 45.100 0.079 0.000 0.767 89 G HN 0.215 nan 8.290 nan 0.000 0.550 90 Y N -0.049 120.304 120.300 0.087 0.000 2.145 90 Y HA -0.032 4.517 4.550 -0.001 0.000 0.286 90 Y C 2.611 178.510 175.900 -0.002 0.000 1.145 90 Y CA 0.127 58.233 58.100 0.011 0.000 1.148 90 Y CB -1.204 37.252 38.460 -0.007 0.000 0.981 90 Y HN 0.257 nan 8.280 nan 0.000 0.507 91 Y N -0.717 119.698 120.300 0.192 0.000 2.128 91 Y HA -0.260 4.289 4.550 -0.001 0.000 0.284 91 Y C 2.514 178.461 175.900 0.078 0.000 1.154 91 Y CA 1.527 59.702 58.100 0.125 0.000 1.149 91 Y CB -0.928 37.618 38.460 0.143 0.000 0.976 91 Y HN 0.082 nan 8.280 nan 0.000 0.505 92 L N 0.453 121.816 121.223 0.234 0.000 2.012 92 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 92 L C 2.506 179.383 176.870 0.011 0.000 1.073 92 L CA 1.833 56.752 54.840 0.131 0.000 0.748 92 L CB -0.683 41.445 42.059 0.115 0.000 0.891 92 L HN 0.111 nan 8.230 nan 0.000 0.431 93 R N -1.355 119.112 120.500 -0.055 0.000 2.091 93 R HA -0.177 4.163 4.340 -0.001 0.000 0.238 93 R C 2.147 178.129 176.300 -0.530 0.000 1.136 93 R CA 1.840 57.758 56.100 -0.304 0.000 0.959 93 R CB -0.155 29.970 30.300 -0.291 0.000 0.856 93 R HN 0.305 nan 8.270 nan 0.000 0.437 94 M N -0.018 119.410 119.600 -0.286 0.000 2.213 94 M HA -0.126 4.353 4.480 -0.001 0.000 0.263 94 M C 2.234 178.474 176.300 -0.100 0.000 1.062 94 M CA 1.163 56.364 55.300 -0.164 0.000 1.105 94 M CB -0.583 31.982 32.600 -0.060 0.000 1.385 94 M HN 0.092 nan 8.290 nan 0.000 0.417 95 V N 0.616 120.503 119.914 -0.045 0.000 2.358 95 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 95 V C 2.683 178.751 176.094 -0.043 0.000 1.047 95 V CA 2.233 64.533 62.300 -0.001 0.000 1.035 95 V CB -1.365 30.535 31.823 0.128 0.000 0.658 95 V HN 0.616 nan 8.190 nan 0.000 0.452 96 T N -2.316 112.205 114.554 -0.054 0.000 2.821 96 T HA -0.229 4.121 4.350 -0.001 0.000 0.267 96 T C 1.881 176.624 174.700 0.072 0.000 1.046 96 T CA 1.496 63.592 62.100 -0.007 0.000 1.139 96 T CB -0.504 68.348 68.868 -0.026 0.000 0.871 96 T HN 0.382 nan 8.240 nan 0.000 0.454 97 Y N 1.223 121.493 120.300 -0.049 0.000 2.200 97 Y HA 0.043 4.592 4.550 -0.001 0.000 0.290 97 Y C 3.214 179.015 175.900 -0.165 0.000 1.137 97 Y CA -0.701 57.361 58.100 -0.064 0.000 1.163 97 Y CB -1.400 37.051 38.460 -0.015 0.000 0.988 97 Y HN 0.357 nan 8.280 nan 0.000 0.518 98 C N -0.268 118.935 119.300 -0.163 0.000 2.429 98 C HA -0.158 4.302 4.460 -0.001 0.000 0.277 98 C C 2.906 177.628 174.990 -0.447 0.000 1.262 98 C CA 0.612 59.289 59.018 -0.568 0.000 1.733 98 C CB -1.477 25.441 27.740 -1.369 0.000 2.010 98 C HN 0.469 nan 8.230 nan 0.000 0.483 99 L N 0.301 121.393 121.223 -0.217 0.000 2.083 99 L HA -0.151 4.189 4.340 -0.001 0.000 0.209 99 L C 2.392 179.297 176.870 0.058 0.000 1.083 99 L CA 1.506 56.395 54.840 0.082 0.000 0.752 99 L CB -0.458 41.676 42.059 0.124 0.000 0.899 99 L HN 0.367 nan 8.230 nan 0.000 0.433 100 I N -0.451 120.142 120.570 0.038 0.000 2.286 100 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 100 I C 2.667 178.795 176.117 0.018 0.000 1.104 100 I CA 1.160 62.489 61.300 0.047 0.000 1.397 100 I CB -0.364 37.678 38.000 0.071 0.000 1.072 100 I HN 0.168 nan 8.210 nan 0.000 0.417 101 A N 0.129 122.937 122.820 -0.019 0.000 2.016 101 A HA 0.180 4.499 4.320 -0.001 0.000 0.217 101 A C 1.903 179.464 177.584 -0.038 0.000 1.162 101 A CA 1.063 53.074 52.037 -0.044 0.000 0.662 101 A CB -0.629 18.322 19.000 -0.082 0.000 0.812 101 A HN 0.582 nan 8.150 nan 0.000 0.450 102 G N -2.556 106.239 108.800 -0.008 0.000 2.132 102 G HA2 0.271 4.230 3.960 -0.001 0.000 0.228 102 G HA3 0.271 4.230 3.960 -0.001 0.000 0.228 102 G C 0.531 175.472 174.900 0.069 0.000 1.000 102 G CA 0.307 45.438 45.100 0.051 0.000 0.693 102 G HN 1.862 nan 8.290 nan 0.000 0.515 103 G N -2.267 106.539 108.800 0.010 0.000 2.576 103 G HA2 0.687 4.646 3.960 -0.001 0.000 0.290 103 G HA3 0.687 4.646 3.960 -0.001 0.000 0.290 103 G C 0.634 175.440 174.900 -0.158 0.000 1.442 103 G CA 0.824 45.926 45.100 0.004 0.000 0.792 103 G HN 1.277 nan 8.290 nan 0.000 0.491 104 T N -1.842 112.629 114.554 -0.139 0.000 3.113 104 T HA 0.112 4.462 4.350 -0.001 0.000 0.263 104 T C 2.402 176.990 174.700 -0.186 0.000 1.143 104 T CA 1.745 63.691 62.100 -0.256 0.000 1.090 104 T CB -0.230 68.297 68.868 -0.567 0.000 0.922 104 T HN 1.227 nan 8.240 nan 0.000 0.521 105 G N 2.986 111.683 108.800 -0.173 0.000 2.649 105 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.220 105 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.220 105 G C -0.528 174.206 174.900 -0.276 0.000 1.189 105 G CA 1.131 46.120 45.100 -0.184 0.000 0.777 105 G HN 0.466 nan 8.290 nan 0.000 0.602 106 P HA -0.141 nan 4.420 nan 0.000 0.215 106 P C 2.115 179.214 177.300 -0.336 0.000 1.157 106 P CA 1.475 64.335 63.100 -0.399 0.000 0.874 106 P CB -0.161 31.506 31.700 -0.056 0.000 0.790 107 M N -0.874 118.643 119.600 -0.138 0.000 2.132 107 M HA -0.163 4.316 4.480 -0.001 0.000 0.263 107 M C 1.309 177.576 176.300 -0.054 0.000 1.065 107 M CA 1.866 57.136 55.300 -0.050 0.000 1.122 107 M CB -0.434 32.191 32.600 0.042 0.000 1.365 107 M HN -0.160 nan 8.290 nan 0.000 0.411 108 D N 0.299 120.671 120.400 -0.048 0.000 2.097 108 D HA -0.179 4.461 4.640 -0.001 0.000 0.195 108 D C 1.937 178.173 176.300 -0.106 0.000 0.989 108 D CA 1.376 55.364 54.000 -0.021 0.000 0.827 108 D CB -0.373 40.424 40.800 -0.005 0.000 0.966 108 D HN 0.482 nan 8.370 nan 0.000 0.456 109 E N 0.036 120.084 120.200 -0.253 0.000 2.047 109 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 109 E C 2.133 178.658 176.600 -0.124 0.000 0.987 109 E CA 0.875 57.104 56.400 -0.286 0.000 0.799 109 E CB -0.235 29.124 29.700 -0.569 0.000 0.752 109 E HN 0.454 nan 8.360 nan 0.000 0.449 110 Y N -0.415 119.857 120.300 -0.048 0.000 2.503 110 Y HA 0.169 4.718 4.550 -0.001 0.000 0.278 110 Y C 2.063 177.895 175.900 -0.113 0.000 1.111 110 Y CA 0.125 58.180 58.100 -0.075 0.000 1.270 110 Y CB -0.173 38.251 38.460 -0.061 0.000 1.063 110 Y HN -0.020 nan 8.280 nan 0.000 0.548 111 L N -1.806 119.416 121.223 -0.002 0.000 2.641 111 L HA 0.231 4.570 4.340 -0.001 0.000 0.207 111 L C 1.741 178.549 176.870 -0.104 0.000 1.049 111 L CA 0.495 55.270 54.840 -0.108 0.000 0.866 111 L CB -0.117 41.793 42.059 -0.248 0.000 1.264 111 L HN -0.086 nan 8.230 nan 0.000 0.483 112 I N 1.477 122.003 120.570 -0.072 0.000 2.252 112 I HA -0.090 4.080 4.170 -0.001 0.000 0.245 112 I C 1.300 177.396 176.117 -0.035 0.000 1.102 112 I CA 0.628 61.898 61.300 -0.050 0.000 1.385 112 I CB -0.359 37.627 38.000 -0.022 0.000 1.064 112 I HN 0.259 nan 8.210 nan 0.000 0.414 113 A N 1.221 124.026 122.820 -0.024 0.000 2.505 113 A HA 0.373 4.693 4.320 -0.001 0.000 0.271 113 A C 1.265 178.843 177.584 -0.011 0.000 1.112 113 A CA 0.763 52.791 52.037 -0.015 0.000 0.781 113 A CB -0.764 18.228 19.000 -0.012 0.000 1.059 113 A HN 0.747 nan 8.150 nan 0.000 0.508 114 G N 2.122 110.917 108.800 -0.009 0.000 2.194 114 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.236 114 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.236 114 G C 0.892 175.793 174.900 0.001 0.000 0.987 114 G CA 0.511 45.611 45.100 0.001 0.000 0.635 114 G HN 1.156 nan 8.290 nan 0.000 0.520 115 I N 1.746 122.306 120.570 -0.017 0.000 2.423 115 I HA -0.018 4.151 4.170 -0.001 0.000 0.254 115 I C 2.084 178.194 176.117 -0.013 0.000 1.151 115 I CA 2.305 63.590 61.300 -0.025 0.000 1.421 115 I CB -0.169 37.801 38.000 -0.050 0.000 1.079 115 I HN 0.339 nan 8.210 nan 0.000 0.431 116 D N 0.360 120.753 120.400 -0.011 0.000 2.097 116 D HA -0.181 4.458 4.640 -0.001 0.000 0.195 116 D C 1.947 178.251 176.300 0.008 0.000 0.989 116 D CA 1.200 55.194 54.000 -0.009 0.000 0.827 116 D CB -0.099 40.693 40.800 -0.013 0.000 0.966 116 D HN 0.409 nan 8.370 nan 0.000 0.456 117 E N 0.771 120.981 120.200 0.017 0.000 2.110 117 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 117 E C 2.465 179.109 176.600 0.074 0.000 0.988 117 E CA 0.295 56.714 56.400 0.031 0.000 0.804 117 E CB -0.201 29.516 29.700 0.029 0.000 0.745 117 E HN 0.420 nan 8.360 nan 0.000 0.458 118 I N 1.189 121.820 120.570 0.102 0.000 2.142 118 I HA -0.307 3.863 4.170 -0.001 0.000 0.240 118 I C 2.022 178.279 176.117 0.234 0.000 1.078 118 I CA 1.194 62.619 61.300 0.208 0.000 1.343 118 I CB -0.377 37.692 38.000 0.114 0.000 1.046 118 I HN 0.119 nan 8.210 nan 0.000 0.405 119 N N 0.125 118.889 118.700 0.106 0.000 2.166 119 N HA -0.221 4.519 4.740 -0.001 0.000 0.186 119 N C 2.018 177.561 175.510 0.054 0.000 1.019 119 N CA 0.853 53.949 53.050 0.076 0.000 0.856 119 N CB -0.100 38.387 38.487 -0.000 0.000 0.993 119 N HN 0.263 nan 8.380 nan 0.000 0.426 120 R N 0.661 121.179 120.500 0.030 0.000 2.062 120 R HA -0.049 4.291 4.340 -0.001 0.000 0.229 120 R C 1.861 178.152 176.300 -0.015 0.000 1.128 120 R CA 1.434 57.531 56.100 -0.004 0.000 0.960 120 R CB -0.175 30.117 30.300 -0.014 0.000 0.855 120 R HN 0.121 nan 8.270 nan 0.000 0.432 121 T N 0.244 114.791 114.554 -0.012 0.000 2.708 121 T HA -0.122 4.227 4.350 -0.001 0.000 0.266 121 T C 1.044 175.583 174.700 -0.269 0.000 1.037 121 T CA 1.435 63.446 62.100 -0.149 0.000 1.146 121 T CB -0.182 68.569 68.868 -0.194 0.000 0.865 121 T HN 0.183 nan 8.240 nan 0.000 0.435 122 F N 1.229 121.177 119.950 -0.003 0.000 2.732 122 F HA 0.252 4.779 4.527 -0.000 0.000 0.303 122 F C 0.707 176.498 175.800 -0.014 0.000 1.110 122 F CA -0.245 57.757 58.000 0.003 0.000 1.355 122 F CB -0.491 38.527 39.000 0.030 0.000 1.081 122 F HN 0.132 nan 8.300 nan 0.000 0.565 123 E N 1.054 121.298 120.200 0.073 0.000 2.252 123 E HA -0.226 4.124 4.350 -0.001 0.000 0.218 123 E C -0.745 175.842 176.600 -0.021 0.000 1.253 123 E CA 0.042 56.443 56.400 0.001 0.000 0.705 123 E CB -1.861 27.827 29.700 -0.021 0.000 1.172 123 E HN 0.402 nan 8.360 nan 0.000 0.369 124 L N 0.540 121.750 121.223 -0.021 0.000 2.317 124 L HA 0.397 4.736 4.340 -0.001 0.000 0.281 124 L C 0.606 177.195 176.870 -0.468 0.000 1.024 124 L CA -0.691 54.081 54.840 -0.114 0.000 0.810 124 L CB 1.836 44.038 42.059 0.238 0.000 1.240 124 L HN 0.035 nan 8.230 nan 0.000 0.427 125 S N 2.913 117.807 115.700 -1.345 0.000 2.489 125 S HA 0.319 4.788 4.470 -0.001 0.000 0.277 125 S C -1.679 172.567 174.600 -0.590 0.000 1.230 125 S CA -1.366 56.166 58.200 -1.114 0.000 1.053 125 S CB 1.247 63.432 63.200 -1.691 0.000 0.955 125 S HN 0.365 nan 8.310 nan 0.000 0.488 126 P HA -0.065 nan 4.420 nan 0.000 0.218 126 P C 1.340 178.635 177.300 -0.008 0.000 1.148 126 P CA 0.960 64.048 63.100 -0.019 0.000 0.822 126 P CB 0.113 31.787 31.700 -0.043 0.000 0.784 127 S N -1.727 113.879 115.700 -0.157 0.000 2.383 127 S HA -0.165 4.304 4.470 -0.001 0.000 0.229 127 S C 1.516 176.125 174.600 0.014 0.000 1.030 127 S CA 0.992 59.171 58.200 -0.035 0.000 1.002 127 S CB -0.921 62.265 63.200 -0.023 0.000 0.829 127 S HN 0.234 nan 8.310 nan 0.000 0.467 128 W N 0.925 121.984 121.300 -0.401 0.000 2.335 128 W HA -0.059 4.602 4.660 0.001 0.000 0.311 128 W C 2.016 178.337 176.519 -0.331 0.000 1.213 128 W CA 0.321 57.363 57.345 -0.506 0.000 1.274 128 W CB -1.672 27.377 29.460 -0.684 0.000 1.148 128 W HN 0.408 nan 8.180 nan 0.000 0.498 129 Y N -0.164 120.174 120.300 0.062 0.000 2.242 129 Y HA -0.123 4.426 4.550 -0.001 0.000 0.291 129 Y C 2.537 178.371 175.900 -0.109 0.000 1.137 129 Y CA 1.182 59.209 58.100 -0.123 0.000 1.181 129 Y CB -1.208 37.100 38.460 -0.253 0.000 0.989 129 Y HN -0.178 nan 8.280 nan 0.000 0.527 130 I N -0.075 120.570 120.570 0.125 0.000 2.208 130 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 130 I C 2.468 178.652 176.117 0.111 0.000 1.097 130 I CA 1.762 63.122 61.300 0.101 0.000 1.363 130 I CB -0.223 37.846 38.000 0.114 0.000 1.051 130 I HN 0.187 nan 8.210 nan 0.000 0.413 131 E N 1.372 121.673 120.200 0.168 0.000 2.077 131 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 131 E C 2.093 178.752 176.600 0.099 0.000 0.989 131 E CA 1.702 58.197 56.400 0.158 0.000 0.800 131 E CB -0.196 29.659 29.700 0.259 0.000 0.746 131 E HN 0.414 nan 8.360 nan 0.000 0.452 132 A N 0.526 123.371 122.820 0.041 0.000 1.908 132 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 132 A C 2.341 179.976 177.584 0.086 0.000 1.181 132 A CA 1.639 53.682 52.037 0.010 0.000 0.627 132 A CB -0.844 18.109 19.000 -0.078 0.000 0.818 132 A HN 0.347 nan 8.150 nan 0.000 0.445 133 L N -0.733 120.521 121.223 0.052 0.000 2.046 133 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 133 L C 2.580 179.502 176.870 0.087 0.000 1.077 133 L CA 1.792 56.678 54.840 0.076 0.000 0.747 133 L CB -0.454 41.642 42.059 0.061 0.000 0.896 133 L HN 0.340 nan 8.230 nan 0.000 0.432 134 K N -0.851 119.598 120.400 0.081 0.000 2.097 134 K HA -0.228 4.092 4.320 -0.001 0.000 0.206 134 K C 2.140 178.759 176.600 0.032 0.000 1.049 134 K CA 1.562 57.880 56.287 0.052 0.000 0.933 134 K CB -0.306 32.228 32.500 0.057 0.000 0.717 134 K HN 0.224 nan 8.250 nan 0.000 0.442 135 Y N 1.644 121.929 120.300 -0.024 0.000 2.242 135 Y HA -0.149 4.400 4.550 -0.001 0.000 0.291 135 Y C 1.780 177.651 175.900 -0.047 0.000 1.137 135 Y CA 1.210 59.285 58.100 -0.041 0.000 1.181 135 Y CB -0.036 38.398 38.460 -0.044 0.000 0.989 135 Y HN -0.065 nan 8.280 nan 0.000 0.527 136 I N -0.041 120.561 120.570 0.052 0.000 2.286 136 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 136 I C 2.267 178.282 176.117 -0.170 0.000 1.104 136 I CA 1.324 62.626 61.300 0.003 0.000 1.397 136 I CB -0.392 37.695 38.000 0.145 0.000 1.072 136 I HN 0.116 nan 8.210 nan 0.000 0.417 137 K N 1.089 121.404 120.400 -0.142 0.000 2.032 137 K HA -0.173 4.146 4.320 -0.001 0.000 0.209 137 K C 2.186 178.467 176.600 -0.532 0.000 1.048 137 K CA 1.766 57.901 56.287 -0.253 0.000 0.927 137 K CB -0.276 32.175 32.500 -0.082 0.000 0.712 137 K HN 0.315 nan 8.250 nan 0.000 0.441 138 A N 0.969 123.559 122.820 -0.384 0.000 2.066 138 A HA -0.056 4.263 4.320 -0.001 0.000 0.218 138 A C 1.372 178.698 177.584 -0.431 0.000 1.157 138 A CA 1.124 52.942 52.037 -0.365 0.000 0.670 138 A CB -0.030 18.808 19.000 -0.270 0.000 0.804 138 A HN 0.249 nan 8.150 nan 0.000 0.453 139 N N -0.939 117.441 118.700 -0.534 0.000 2.171 139 N HA 0.021 4.760 4.740 -0.001 0.000 0.212 139 N C 0.965 176.367 175.510 -0.180 0.000 1.184 139 N CA 0.421 53.229 53.050 -0.404 0.000 0.888 139 N CB -0.091 38.021 38.487 -0.625 0.000 1.038 139 N HN 0.886 nan 8.380 nan 0.000 0.517 140 H N -0.261 118.757 119.070 -0.087 0.000 2.491 140 H HA 0.066 4.622 4.556 -0.001 0.000 0.290 140 H C 1.211 176.529 175.328 -0.016 0.000 1.050 140 H CA 0.887 56.920 56.048 -0.026 0.000 1.309 140 H CB 0.049 29.813 29.762 0.002 0.000 1.392 140 H HN 0.101 nan 8.280 nan 0.000 0.554 141 G N 1.268 110.246 108.800 0.297 0.000 2.153 141 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.252 141 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.252 141 G C 0.114 175.117 174.900 0.172 0.000 0.994 141 G CA 0.442 45.651 45.100 0.180 0.000 0.698 141 G HN 0.352 nan 8.290 nan 0.000 0.521 142 L N 0.518 121.883 121.223 0.237 0.000 2.456 142 L HA 0.658 4.998 4.340 -0.001 0.000 0.257 142 L C 1.138 178.032 176.870 0.040 0.000 1.162 142 L CA 0.140 54.964 54.840 -0.027 0.000 0.808 142 L CB 1.318 43.150 42.059 -0.379 0.000 1.136 142 L HN 0.487 nan 8.230 nan 0.000 0.466 157 D N 0.546 120.943 120.400 -0.005 0.000 2.149 157 D HA -0.041 4.598 4.640 -0.001 0.000 0.198 157 D C 2.679 178.968 176.300 -0.018 0.000 0.990 157 D CA 1.758 55.752 54.000 -0.011 0.000 0.839 157 D CB -0.491 40.307 40.800 -0.003 0.000 0.948 157 D HN 0.512 nan 8.370 nan 0.000 0.460 158 A N 1.107 123.916 122.820 -0.019 0.000 1.892 158 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 158 A C 2.337 179.875 177.584 -0.076 0.000 1.188 158 A CA 2.613 54.629 52.037 -0.035 0.000 0.631 158 A CB -0.790 18.186 19.000 -0.041 0.000 0.822 158 A HN 0.270 nan 8.150 nan 0.000 0.447 159 A N -1.316 121.460 122.820 -0.073 0.000 1.897 159 A HA -0.024 4.296 4.320 -0.001 0.000 0.215 159 A C 2.310 179.889 177.584 -0.008 0.000 1.181 159 A CA 2.171 54.167 52.037 -0.068 0.000 0.620 159 A CB -1.232 17.793 19.000 0.043 0.000 0.821 159 A HN 0.444 nan 8.150 nan 0.000 0.443 160 T N -0.425 114.121 114.554 -0.014 0.000 2.746 160 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 160 T C 1.860 176.510 174.700 -0.082 0.000 1.039 160 T CA 1.556 63.640 62.100 -0.028 0.000 1.142 160 T CB -0.213 68.637 68.868 -0.030 0.000 0.866 160 T HN 0.652 nan 8.240 nan 0.000 0.444 161 E N 0.673 120.813 120.200 -0.101 0.000 2.072 161 E HA -0.074 4.276 4.350 -0.001 0.000 0.191 161 E C 2.479 178.926 176.600 -0.254 0.000 0.985 161 E CA 0.853 57.127 56.400 -0.210 0.000 0.801 161 E CB -0.167 29.476 29.700 -0.095 0.000 0.750 161 E HN 0.463 nan 8.360 nan 0.000 0.452 162 A N 1.435 124.229 122.820 -0.043 0.000 1.877 162 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 162 A C 1.901 179.540 177.584 0.093 0.000 1.186 162 A CA 1.692 53.781 52.037 0.087 0.000 0.620 162 A CB -0.662 18.327 19.000 -0.019 0.000 0.822 162 A HN 0.237 nan 8.150 nan 0.000 0.443 163 N N 0.440 119.184 118.700 0.072 0.000 2.289 163 N HA -0.140 4.599 4.740 -0.001 0.000 0.184 163 N C 2.034 177.560 175.510 0.028 0.000 1.016 163 N CA 1.687 54.798 53.050 0.101 0.000 0.872 163 N CB -0.429 38.116 38.487 0.097 0.000 0.973 163 N HN 0.677 nan 8.380 nan 0.000 0.433 164 S N -0.334 115.300 115.700 -0.110 0.000 2.383 164 S HA -0.109 4.360 4.470 -0.001 0.000 0.227 164 S C 1.821 176.371 174.600 -0.082 0.000 1.026 164 S CA 0.651 58.753 58.200 -0.164 0.000 0.981 164 S CB -0.591 62.404 63.200 -0.343 0.000 0.818 164 S HN 0.272 nan 8.310 nan 0.000 0.472 165 Y N 1.869 122.227 120.300 0.097 0.000 2.314 165 Y HA 0.248 4.797 4.550 -0.001 0.000 0.293 165 Y C 2.275 178.304 175.900 0.214 0.000 1.129 165 Y CA 0.117 58.301 58.100 0.139 0.000 1.201 165 Y CB -0.750 37.764 38.460 0.090 0.000 0.999 165 Y HN 0.213 nan 8.280 nan 0.000 0.541 166 L N -0.407 120.998 121.223 0.303 0.000 2.056 166 L HA -0.207 4.133 4.340 -0.001 0.000 0.207 166 L C 1.910 178.904 176.870 0.207 0.000 1.078 166 L CA 1.415 56.404 54.840 0.249 0.000 0.749 166 L CB -0.414 41.766 42.059 0.200 0.000 0.901 166 L HN 0.132 nan 8.230 nan 0.000 0.433 167 D N -1.160 119.344 120.400 0.172 0.000 2.183 167 D HA -0.203 4.437 4.640 -0.001 0.000 0.203 167 D C 1.891 178.294 176.300 0.172 0.000 0.969 167 D CA 0.969 55.051 54.000 0.137 0.000 0.842 167 D CB -0.031 40.828 40.800 0.098 0.000 0.957 167 D HN 0.300 nan 8.370 nan 0.000 0.484 168 Y N 1.824 122.184 120.300 0.100 0.000 2.181 168 Y HA -0.177 4.373 4.550 -0.000 0.000 0.288 168 Y C 2.232 178.205 175.900 0.121 0.000 1.146 168 Y CA 1.593 59.757 58.100 0.106 0.000 1.164 168 Y CB -0.267 38.281 38.460 0.147 0.000 0.982 168 Y HN -0.059 nan 8.280 nan 0.000 0.515 169 A N 0.234 123.169 122.820 0.192 0.000 1.898 169 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 169 A C 2.314 179.941 177.584 0.072 0.000 1.181 169 A CA 1.731 53.852 52.037 0.140 0.000 0.620 169 A CB -1.061 18.141 19.000 0.337 0.000 0.819 169 A HN 0.548 nan 8.150 nan 0.000 0.442 170 I N 0.133 120.754 120.570 0.085 0.000 2.208 170 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 170 I C 2.231 178.355 176.117 0.012 0.000 1.097 170 I CA 1.198 62.531 61.300 0.055 0.000 1.363 170 I CB -0.408 37.631 38.000 0.066 0.000 1.051 170 I HN 0.359 nan 8.210 nan 0.000 0.413 171 N N 0.984 119.674 118.700 -0.018 0.000 2.120 171 N HA -0.125 4.615 4.740 -0.001 0.000 0.188 171 N C 1.859 177.308 175.510 -0.101 0.000 1.024 171 N CA 1.582 54.602 53.050 -0.051 0.000 0.852 171 N CB -0.184 38.272 38.487 -0.052 0.000 1.003 171 N HN 0.335 nan 8.380 nan 0.000 0.424 172 A N 0.573 123.283 122.820 -0.185 0.000 2.121 172 A HA 0.003 4.323 4.320 -0.001 0.000 0.218 172 A C 1.955 179.492 177.584 -0.079 0.000 1.154 172 A CA 0.745 52.673 52.037 -0.182 0.000 0.679 172 A CB -0.290 18.546 19.000 -0.274 0.000 0.795 172 A HN 0.228 nan 8.150 nan 0.000 0.458 173 L N -0.047 121.154 121.223 -0.037 0.000 2.667 173 L HA 0.160 4.499 4.340 -0.001 0.000 0.232 173 L C 0.655 177.520 176.870 -0.008 0.000 1.138 173 L CA 0.250 55.085 54.840 -0.009 0.000 0.921 173 L CB -0.025 42.048 42.059 0.024 0.000 1.180 173 L HN 0.491 nan 8.230 nan 0.000 0.487 174 S N 0.000 115.692 115.700 -0.014 0.000 2.498 174 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 174 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 174 S CB 0.000 63.206 63.200 0.010 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517