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 2vml_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKTVITEVIA SADSQGRFLN NTELQAANGR FQRATASMEA ARALTSNADS DATA SEQUENCE LVKGAVQEVY NKFPYLTQPG QMGYGDTNQA KCARDISHYL RFITYSLVAG DATA SEQUENCE GTGPLDDYIV AGLREVNRTF NLSPSWYIEA LKHIKGKVGS QLSGQPLTEA DATA SEQUENCE NAYIDYCINA LS 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.637 32.600 0.061 0.000 1.302 2 K N 3.540 123.957 120.400 0.027 0.000 2.378 2 K HA 0.465 4.785 4.320 0.000 0.000 0.288 2 K C -0.661 175.942 176.600 0.006 0.000 1.057 2 K CA 0.422 56.717 56.287 0.015 0.000 0.971 2 K CB 0.615 33.128 32.500 0.020 0.000 0.975 2 K HN 0.676 nan 8.250 nan 0.000 0.475 3 T N -0.678 113.870 114.554 -0.009 0.000 2.838 3 T HA 0.187 4.537 4.350 0.000 0.000 0.292 3 T C 1.029 175.704 174.700 -0.040 0.000 1.113 3 T CA -0.963 61.123 62.100 -0.025 0.000 1.008 3 T CB 1.220 70.067 68.868 -0.036 0.000 1.259 3 T HN 0.138 nan 8.240 nan 0.000 0.520 4 V N 0.834 120.708 119.914 -0.066 0.000 2.392 4 V HA -0.108 4.012 4.120 0.000 0.000 0.249 4 V C 2.474 178.518 176.094 -0.083 0.000 1.059 4 V CA 1.939 64.190 62.300 -0.081 0.000 1.051 4 V CB -0.969 30.781 31.823 -0.122 0.000 0.658 4 V HN 0.768 nan 8.190 nan 0.000 0.455 5 I N 0.560 121.070 120.570 -0.101 0.000 2.233 5 I HA -0.198 3.972 4.170 0.000 0.000 0.243 5 I C 2.771 178.868 176.117 -0.034 0.000 1.093 5 I CA 1.898 63.152 61.300 -0.076 0.000 1.380 5 I CB -0.657 37.293 38.000 -0.082 0.000 1.067 5 I HN 0.505 nan 8.210 nan 0.000 0.413 6 T N -1.697 112.841 114.554 -0.027 0.000 2.788 6 T HA -0.242 4.108 4.350 0.000 0.000 0.268 6 T C 1.697 176.388 174.700 -0.014 0.000 1.044 6 T CA 1.547 63.638 62.100 -0.015 0.000 1.139 6 T CB -0.402 68.461 68.868 -0.009 0.000 0.867 6 T HN 0.462 nan 8.240 nan 0.000 0.454 7 E N 1.171 121.360 120.200 -0.018 0.000 2.107 7 E HA -0.107 4.243 4.350 0.000 0.000 0.191 7 E C 2.339 178.931 176.600 -0.013 0.000 0.982 7 E CA 1.347 57.739 56.400 -0.014 0.000 0.809 7 E CB -0.181 29.510 29.700 -0.015 0.000 0.756 7 E HN 0.583 nan 8.360 nan 0.000 0.459 8 V N -0.917 118.987 119.914 -0.017 0.000 2.548 8 V HA -0.135 3.985 4.120 0.000 0.000 0.249 8 V C 2.212 178.303 176.094 -0.004 0.000 1.055 8 V CA 1.204 63.498 62.300 -0.009 0.000 1.065 8 V CB -0.544 31.273 31.823 -0.010 0.000 0.681 8 V HN 0.223 nan 8.190 nan 0.000 0.462 9 I N 1.417 121.983 120.570 -0.007 0.000 2.202 9 I HA -0.136 4.034 4.170 0.000 0.000 0.242 9 I C 3.022 179.130 176.117 -0.015 0.000 1.091 9 I CA 1.663 62.958 61.300 -0.009 0.000 1.368 9 I CB -0.726 37.269 38.000 -0.009 0.000 1.058 9 I HN 0.370 nan 8.210 nan 0.000 0.410 10 A N -0.195 122.617 122.820 -0.013 0.000 1.917 10 A HA -0.255 4.065 4.320 0.000 0.000 0.219 10 A C 2.484 180.061 177.584 -0.011 0.000 1.182 10 A CA 2.382 54.411 52.037 -0.013 0.000 0.633 10 A CB -0.829 18.165 19.000 -0.010 0.000 0.819 10 A HN 0.379 nan 8.150 nan 0.000 0.448 11 S N -0.821 114.874 115.700 -0.008 0.000 2.348 11 S HA -0.047 4.423 4.470 0.000 0.000 0.221 11 S C 2.328 176.925 174.600 -0.004 0.000 1.033 11 S CA 1.445 59.642 58.200 -0.004 0.000 1.010 11 S CB -0.485 62.715 63.200 -0.000 0.000 0.891 11 S HN 0.827 nan 8.310 nan 0.000 0.442 12 A N 1.057 123.875 122.820 -0.004 0.000 1.883 12 A HA -0.187 4.133 4.320 0.000 0.000 0.217 12 A C 1.913 179.484 177.584 -0.022 0.000 1.186 12 A CA 2.215 54.250 52.037 -0.004 0.000 0.624 12 A CB -1.048 17.952 19.000 -0.001 0.000 0.822 12 A HN 0.557 nan 8.150 nan 0.000 0.444 13 D N -0.060 120.321 120.400 -0.033 0.000 2.117 13 D HA -0.144 4.496 4.640 0.000 0.000 0.197 13 D C 2.320 178.601 176.300 -0.031 0.000 0.987 13 D CA 1.910 55.883 54.000 -0.044 0.000 0.829 13 D CB -0.146 40.628 40.800 -0.043 0.000 0.961 13 D HN 0.488 nan 8.370 nan 0.000 0.460 14 S N -0.752 114.936 115.700 -0.020 0.000 2.440 14 S HA -0.186 4.284 4.470 0.000 0.000 0.238 14 S C 1.618 176.212 174.600 -0.010 0.000 1.010 14 S CA 0.859 59.051 58.200 -0.014 0.000 0.972 14 S CB -0.390 62.804 63.200 -0.009 0.000 0.774 14 S HN 0.389 nan 8.310 nan 0.000 0.501 15 Q N 0.427 120.222 119.800 -0.009 0.000 2.247 15 Q HA 0.370 4.710 4.340 0.000 0.000 0.204 15 Q C 0.906 176.905 176.000 -0.003 0.000 0.872 15 Q CA 0.105 55.907 55.803 -0.002 0.000 0.951 15 Q CB 0.455 29.198 28.738 0.007 0.000 1.099 15 Q HN 0.708 nan 8.270 nan 0.000 0.501 16 G N 2.090 110.879 108.800 -0.019 0.000 2.273 16 G HA2 -0.320 3.640 3.960 0.000 0.000 0.280 16 G HA3 -0.320 3.640 3.960 0.000 0.000 0.280 16 G C -0.223 174.659 174.900 -0.030 0.000 1.047 16 G CA 0.374 45.455 45.100 -0.031 0.000 0.869 16 G HN 0.235 nan 8.290 nan 0.000 0.502 17 R N -1.315 119.163 120.500 -0.038 0.000 2.686 17 R HA 0.642 4.982 4.340 0.000 0.000 0.286 17 R C 0.047 176.335 176.300 -0.021 0.000 0.969 17 R CA -0.998 55.114 56.100 0.019 0.000 0.898 17 R CB 0.899 31.223 30.300 0.039 0.000 1.183 17 R HN 0.035 nan 8.270 nan 0.000 0.456 18 F N 2.876 122.829 119.950 0.006 0.000 2.553 18 F HA 0.086 4.614 4.527 0.000 0.000 0.356 18 F C 0.700 176.506 175.800 0.009 0.000 1.142 18 F CA 0.119 58.124 58.000 0.008 0.000 1.322 18 F CB 0.477 39.482 39.000 0.008 0.000 1.126 18 F HN 0.247 nan 8.300 nan 0.000 0.599 19 L N 3.630 124.963 121.223 0.185 0.000 2.499 19 L HA 0.014 4.354 4.340 0.000 0.000 0.273 19 L C 0.116 177.063 176.870 0.128 0.000 1.195 19 L CA -0.036 54.876 54.840 0.120 0.000 0.882 19 L CB -0.015 42.102 42.059 0.097 0.000 1.133 19 L HN 0.739 nan 8.230 nan 0.000 0.483 20 N N 0.927 119.679 118.700 0.086 0.000 3.100 20 N HA 0.149 4.889 4.740 0.000 0.000 0.344 20 N C 0.323 175.862 175.510 0.049 0.000 1.413 20 N CA -0.851 52.238 53.050 0.065 0.000 0.752 20 N CB 0.105 38.625 38.487 0.055 0.000 1.519 20 N HN 0.385 nan 8.380 nan 0.000 0.620 21 N N -1.131 117.591 118.700 0.037 0.000 2.289 21 N HA -0.143 4.597 4.740 0.000 0.000 0.184 21 N C 0.494 176.023 175.510 0.030 0.000 1.016 21 N CA 1.613 54.682 53.050 0.032 0.000 0.872 21 N CB -0.147 38.355 38.487 0.024 0.000 0.973 21 N HN 0.620 nan 8.380 nan 0.000 0.433 22 T N 0.877 115.448 114.554 0.028 0.000 2.635 22 T HA -0.153 4.197 4.350 0.000 0.000 0.267 22 T C 1.521 176.235 174.700 0.023 0.000 1.040 22 T CA 1.458 63.572 62.100 0.023 0.000 1.156 22 T CB -0.298 68.583 68.868 0.021 0.000 0.863 22 T HN 0.316 nan 8.240 nan 0.000 0.430 23 E N 0.739 120.956 120.200 0.028 0.000 2.107 23 E HA 0.113 4.463 4.350 0.000 0.000 0.191 23 E C 2.223 178.842 176.600 0.031 0.000 0.982 23 E CA 0.416 56.831 56.400 0.025 0.000 0.809 23 E CB -0.377 29.340 29.700 0.030 0.000 0.756 23 E HN 0.390 nan 8.360 nan 0.000 0.459 24 L N 0.492 121.743 121.223 0.046 0.000 2.093 24 L HA -0.202 4.138 4.340 0.000 0.000 0.208 24 L C 2.320 179.227 176.870 0.061 0.000 1.085 24 L CA 1.259 56.137 54.840 0.064 0.000 0.755 24 L CB -0.487 41.612 42.059 0.066 0.000 0.904 24 L HN 0.204 nan 8.230 nan 0.000 0.435 25 Q N -0.014 119.812 119.800 0.043 0.000 2.084 25 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 25 Q C 2.480 178.494 176.000 0.024 0.000 0.978 25 Q CA 1.616 57.441 55.803 0.037 0.000 0.844 25 Q CB -0.268 28.486 28.738 0.026 0.000 0.898 25 Q HN 0.549 nan 8.270 nan 0.000 0.426 26 A N 1.357 124.183 122.820 0.010 0.000 1.865 26 A HA -0.216 4.104 4.320 0.000 0.000 0.217 26 A C 2.350 179.907 177.584 -0.045 0.000 1.191 26 A CA 1.853 53.881 52.037 -0.014 0.000 0.623 26 A CB -1.046 17.944 19.000 -0.017 0.000 0.826 26 A HN 0.422 nan 8.150 nan 0.000 0.444 27 A N 0.128 122.922 122.820 -0.043 0.000 1.908 27 A HA -0.270 4.050 4.320 0.000 0.000 0.218 27 A C 1.947 179.465 177.584 -0.110 0.000 1.181 27 A CA 2.315 54.275 52.037 -0.128 0.000 0.627 27 A CB -0.909 18.090 19.000 -0.002 0.000 0.818 27 A HN 0.685 nan 8.150 nan 0.000 0.445 28 N N -0.130 118.626 118.700 0.095 0.000 2.149 28 N HA -0.083 4.657 4.740 0.000 0.000 0.188 28 N C 1.700 177.262 175.510 0.087 0.000 1.019 28 N CA 1.949 55.107 53.050 0.181 0.000 0.857 28 N CB -0.542 38.023 38.487 0.131 0.000 0.997 28 N HN 0.325 nan 8.380 nan 0.000 0.426 29 G N 0.545 109.351 108.800 0.011 0.000 2.418 29 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 29 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 29 G C 1.622 176.497 174.900 -0.041 0.000 1.158 29 G CA 0.422 45.518 45.100 -0.007 0.000 0.771 29 G HN 0.231 nan 8.290 nan 0.000 0.545 30 R N -0.177 120.237 120.500 -0.144 0.000 2.083 30 R HA -0.078 4.262 4.340 0.000 0.000 0.237 30 R C 2.294 178.497 176.300 -0.161 0.000 1.137 30 R CA 1.367 57.328 56.100 -0.232 0.000 0.951 30 R CB -0.643 29.374 30.300 -0.472 0.000 0.851 30 R HN 0.368 nan 8.270 nan 0.000 0.434 31 F N 0.866 120.825 119.950 0.015 0.000 2.206 31 F HA -0.059 4.468 4.527 0.000 0.000 0.298 31 F C 2.662 178.470 175.800 0.013 0.000 1.090 31 F CA 1.113 59.120 58.000 0.013 0.000 1.323 31 F CB -0.735 38.271 39.000 0.010 0.000 1.028 31 F HN 0.133 nan 8.300 nan 0.000 0.492 32 Q N -0.081 119.830 119.800 0.185 0.000 2.224 32 Q HA -0.164 4.176 4.340 0.000 0.000 0.203 32 Q C 2.161 178.206 176.000 0.075 0.000 0.970 32 Q CA 1.098 56.967 55.803 0.109 0.000 0.865 32 Q CB 0.013 28.800 28.738 0.082 0.000 0.922 32 Q HN 0.053 nan 8.270 nan 0.000 0.445 33 R N -0.541 119.996 120.500 0.061 0.000 2.240 33 R HA 0.148 4.488 4.340 0.000 0.000 0.203 33 R C 1.697 178.031 176.300 0.058 0.000 1.011 33 R CA 0.992 57.120 56.100 0.047 0.000 1.007 33 R CB -0.396 29.921 30.300 0.029 0.000 0.911 33 R HN 0.299 nan 8.270 nan 0.000 0.468 34 A N -0.585 122.281 122.820 0.076 0.000 1.948 34 A HA -0.196 4.124 4.320 0.000 0.000 0.220 34 A C 2.014 179.637 177.584 0.064 0.000 1.177 34 A CA 2.217 54.302 52.037 0.079 0.000 0.636 34 A CB -0.988 18.087 19.000 0.124 0.000 0.815 34 A HN 0.419 nan 8.150 nan 0.000 0.449 35 T N 0.239 114.829 114.554 0.060 0.000 2.708 35 T HA -0.023 4.327 4.350 0.000 0.000 0.266 35 T C 2.263 176.987 174.700 0.039 0.000 1.037 35 T CA 1.710 63.837 62.100 0.045 0.000 1.146 35 T CB -0.532 68.360 68.868 0.039 0.000 0.865 35 T HN 0.631 nan 8.240 nan 0.000 0.435 36 A N 1.469 124.313 122.820 0.041 0.000 1.902 36 A HA -0.112 4.208 4.320 0.000 0.000 0.217 36 A C 2.621 180.234 177.584 0.047 0.000 1.181 36 A CA 2.045 54.105 52.037 0.040 0.000 0.623 36 A CB -0.928 18.095 19.000 0.038 0.000 0.818 36 A HN 0.446 nan 8.150 nan 0.000 0.443 37 S N -0.406 115.328 115.700 0.057 0.000 2.368 37 S HA -0.141 4.329 4.470 0.000 0.000 0.225 37 S C 1.998 176.625 174.600 0.045 0.000 1.030 37 S CA 1.785 60.025 58.200 0.066 0.000 0.999 37 S CB -0.381 62.863 63.200 0.074 0.000 0.844 37 S HN 0.579 nan 8.310 nan 0.000 0.459 38 M N 0.841 120.464 119.600 0.037 0.000 2.254 38 M HA -0.060 4.420 4.480 0.000 0.000 0.265 38 M C 2.340 178.654 176.300 0.022 0.000 1.066 38 M CA 1.066 56.382 55.300 0.027 0.000 1.123 38 M CB -0.341 32.276 32.600 0.028 0.000 1.388 38 M HN 0.355 nan 8.290 nan 0.000 0.425 39 E N 0.846 121.062 120.200 0.025 0.000 2.077 39 E HA -0.194 4.156 4.350 0.000 0.000 0.193 39 E C 1.953 178.565 176.600 0.022 0.000 0.989 39 E CA 1.403 57.815 56.400 0.021 0.000 0.800 39 E CB 0.064 29.777 29.700 0.022 0.000 0.746 39 E HN 0.463 nan 8.360 nan 0.000 0.452 40 A N 1.237 124.075 122.820 0.030 0.000 1.877 40 A HA -0.108 4.212 4.320 0.000 0.000 0.216 40 A C 2.431 180.028 177.584 0.022 0.000 1.186 40 A CA 1.879 53.937 52.037 0.034 0.000 0.620 40 A CB -0.921 18.113 19.000 0.058 0.000 0.822 40 A HN 0.423 nan 8.150 nan 0.000 0.443 41 A N -0.385 122.444 122.820 0.015 0.000 1.883 41 A HA -0.201 4.119 4.320 0.000 0.000 0.217 41 A C 2.258 179.838 177.584 -0.007 0.000 1.186 41 A CA 1.716 53.751 52.037 -0.005 0.000 0.624 41 A CB -0.527 18.467 19.000 -0.009 0.000 0.822 41 A HN 0.532 nan 8.150 nan 0.000 0.444 42 R N -0.798 119.702 120.500 0.001 0.000 2.105 42 R HA -0.128 4.212 4.340 0.000 0.000 0.239 42 R C 2.441 178.740 176.300 -0.002 0.000 1.135 42 R CA 1.269 57.368 56.100 -0.001 0.000 0.967 42 R CB -0.400 29.903 30.300 0.004 0.000 0.861 42 R HN 0.544 nan 8.270 nan 0.000 0.442 43 A N 0.448 123.270 122.820 0.003 0.000 1.930 43 A HA -0.110 4.210 4.320 0.000 0.000 0.217 43 A C 1.934 179.518 177.584 0.000 0.000 1.175 43 A CA 1.033 53.072 52.037 0.003 0.000 0.627 43 A CB -0.220 18.785 19.000 0.008 0.000 0.815 43 A HN 0.111 nan 8.150 nan 0.000 0.443 44 L N -0.363 120.860 121.223 -0.000 0.000 2.156 44 L HA -0.065 4.275 4.340 0.000 0.000 0.208 44 L C 2.644 179.503 176.870 -0.018 0.000 1.095 44 L CA 2.146 56.984 54.840 -0.004 0.000 0.770 44 L CB -0.995 41.063 42.059 -0.001 0.000 0.914 44 L HN 0.336 nan 8.230 nan 0.000 0.439 45 T N -1.243 113.296 114.554 -0.025 0.000 2.737 45 T HA -0.158 4.192 4.350 0.000 0.000 0.265 45 T C 2.028 176.716 174.700 -0.020 0.000 1.038 45 T CA 1.611 63.691 62.100 -0.032 0.000 1.144 45 T CB -0.297 68.552 68.868 -0.031 0.000 0.866 45 T HN 0.519 nan 8.240 nan 0.000 0.434 46 S N 1.671 117.364 115.700 -0.012 0.000 2.461 46 S HA 0.028 4.498 4.470 0.000 0.000 0.228 46 S C 1.582 176.179 174.600 -0.006 0.000 1.005 46 S CA 0.540 58.735 58.200 -0.008 0.000 0.942 46 S CB -0.334 62.863 63.200 -0.005 0.000 0.776 46 S HN 0.434 nan 8.310 nan 0.000 0.514 47 N N 1.044 119.741 118.700 -0.005 0.000 2.270 47 N HA 0.330 5.070 4.740 0.000 0.000 0.198 47 N C 1.511 177.021 175.510 0.000 0.000 1.117 47 N CA 0.601 53.650 53.050 -0.001 0.000 0.845 47 N CB 0.300 38.788 38.487 0.002 0.000 0.980 47 N HN 0.561 nan 8.380 nan 0.000 0.486 48 A N 1.537 124.354 122.820 -0.006 0.000 1.908 48 A HA -0.182 4.138 4.320 0.000 0.000 0.218 48 A C 1.774 179.357 177.584 -0.002 0.000 1.181 48 A CA 1.466 53.498 52.037 -0.007 0.000 0.627 48 A CB -0.198 18.789 19.000 -0.022 0.000 0.818 48 A HN 0.078 nan 8.150 nan 0.000 0.445 49 D N -0.131 120.267 120.400 -0.005 0.000 2.097 49 D HA -0.135 4.505 4.640 0.000 0.000 0.195 49 D C 2.509 178.809 176.300 0.000 0.000 0.989 49 D CA 1.985 55.983 54.000 -0.005 0.000 0.827 49 D CB -0.406 40.391 40.800 -0.006 0.000 0.966 49 D HN 0.581 nan 8.370 nan 0.000 0.456 50 S N -0.127 115.576 115.700 0.005 0.000 2.406 50 S HA -0.033 4.437 4.470 0.000 0.000 0.228 50 S C 2.219 176.836 174.600 0.028 0.000 1.020 50 S CA 0.318 58.526 58.200 0.013 0.000 0.965 50 S CB -0.500 62.709 63.200 0.014 0.000 0.798 50 S HN 0.201 nan 8.310 nan 0.000 0.488 51 L N 1.043 122.284 121.223 0.029 0.000 2.017 51 L HA -0.047 4.294 4.340 0.000 0.000 0.208 51 L C 2.765 179.664 176.870 0.049 0.000 1.073 51 L CA 1.110 55.980 54.840 0.050 0.000 0.745 51 L CB -0.667 41.415 42.059 0.037 0.000 0.894 51 L HN 0.240 nan 8.230 nan 0.000 0.432 52 V N -0.099 119.828 119.914 0.021 0.000 2.295 52 V HA -0.318 3.802 4.120 0.000 0.000 0.246 52 V C 2.488 178.564 176.094 -0.029 0.000 1.049 52 V CA 1.865 64.166 62.300 0.001 0.000 1.024 52 V CB -0.500 31.322 31.823 -0.003 0.000 0.648 52 V HN 0.381 nan 8.190 nan 0.000 0.447 53 K N 0.224 120.610 120.400 -0.024 0.000 2.032 53 K HA -0.124 4.196 4.320 0.000 0.000 0.209 53 K C 2.210 178.765 176.600 -0.075 0.000 1.048 53 K CA 1.615 57.877 56.287 -0.042 0.000 0.927 53 K CB -0.764 31.724 32.500 -0.021 0.000 0.712 53 K HN 0.545 nan 8.250 nan 0.000 0.441 54 G N 0.347 109.121 108.800 -0.043 0.000 2.422 54 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 54 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 54 G C 1.533 176.225 174.900 -0.347 0.000 1.140 54 G CA 0.855 45.897 45.100 -0.098 0.000 0.775 54 G HN 0.360 nan 8.290 nan 0.000 0.545 55 A N 0.254 122.976 122.820 -0.163 0.000 1.873 55 A HA 0.116 4.436 4.320 0.000 0.000 0.215 55 A C 2.588 179.995 177.584 -0.295 0.000 1.186 55 A CA 1.669 53.594 52.037 -0.186 0.000 0.616 55 A CB -0.640 18.346 19.000 -0.023 0.000 0.823 55 A HN 0.218 nan 8.150 nan 0.000 0.442 56 V N -0.008 119.733 119.914 -0.288 0.000 2.287 56 V HA -0.286 3.834 4.120 0.000 0.000 0.248 56 V C 2.769 178.475 176.094 -0.647 0.000 1.053 56 V CA 2.406 64.431 62.300 -0.458 0.000 1.027 56 V CB -0.741 30.897 31.823 -0.308 0.000 0.646 56 V HN 0.690 nan 8.190 nan 0.000 0.447 57 Q N 0.328 119.903 119.800 -0.375 0.000 2.167 57 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 57 Q C 2.031 177.862 176.000 -0.282 0.000 0.970 57 Q CA 1.964 57.622 55.803 -0.241 0.000 0.855 57 Q CB -0.345 28.317 28.738 -0.126 0.000 0.911 57 Q HN 0.672 nan 8.270 nan 0.000 0.438 58 E N -0.949 119.010 120.200 -0.400 0.000 2.150 58 E HA -0.090 4.260 4.350 0.000 0.000 0.193 58 E C 1.725 178.164 176.600 -0.269 0.000 0.985 58 E CA 1.130 57.314 56.400 -0.359 0.000 0.814 58 E CB -0.264 29.114 29.700 -0.537 0.000 0.752 58 E HN 0.232 nan 8.360 nan 0.000 0.466 59 V N 0.430 120.150 119.914 -0.323 0.000 2.287 59 V HA -0.280 3.840 4.120 0.000 0.000 0.248 59 V C 1.980 177.991 176.094 -0.139 0.000 1.053 59 V CA 2.074 64.244 62.300 -0.217 0.000 1.027 59 V CB -0.806 30.767 31.823 -0.416 0.000 0.646 59 V HN 0.327 nan 8.190 nan 0.000 0.447 60 Y N 0.701 120.907 120.300 -0.157 0.000 2.352 60 Y HA -0.078 4.472 4.550 0.000 0.000 0.292 60 Y C 2.457 178.261 175.900 -0.160 0.000 1.136 60 Y CA 0.588 58.586 58.100 -0.171 0.000 1.227 60 Y CB -1.037 37.325 38.460 -0.164 0.000 0.991 60 Y HN 0.337 nan 8.280 nan 0.000 0.545 61 N N 0.232 118.906 118.700 -0.044 0.000 2.216 61 N HA -0.119 4.621 4.740 0.000 0.000 0.183 61 N C 1.840 177.259 175.510 -0.152 0.000 1.017 61 N CA 1.120 54.120 53.050 -0.084 0.000 0.861 61 N CB -0.149 38.279 38.487 -0.097 0.000 0.986 61 N HN 0.217 nan 8.380 nan 0.000 0.428 62 K N 0.024 120.261 120.400 -0.272 0.000 2.137 62 K HA 0.101 4.421 4.320 0.000 0.000 0.202 62 K C -0.374 175.800 176.600 -0.711 0.000 1.052 62 K CA 0.754 56.717 56.287 -0.540 0.000 0.961 62 K CB 0.090 32.125 32.500 -0.776 0.000 0.741 62 K HN 0.002 nan 8.250 nan 0.000 0.452 63 F N 0.532 120.416 119.950 -0.109 0.000 2.449 63 F HA 0.360 4.887 4.527 0.000 0.000 0.329 63 F C -2.065 173.437 175.800 -0.496 0.000 1.245 63 F CA -2.546 55.272 58.000 -0.302 0.000 1.193 63 F CB 1.489 40.262 39.000 -0.379 0.000 1.425 63 F HN -0.041 nan 8.300 nan 0.000 0.544 64 P HA -0.206 nan 4.420 nan 0.000 0.220 64 P C 1.545 178.789 177.300 -0.093 0.000 1.148 64 P CA 1.392 64.446 63.100 -0.076 0.000 0.803 64 P CB -0.245 31.461 31.700 0.010 0.000 0.782 65 Y N -1.357 118.993 120.300 0.083 0.000 2.403 65 Y HA -0.075 4.475 4.550 0.000 0.000 0.291 65 Y C 1.903 177.823 175.900 0.032 0.000 1.143 65 Y CA 0.473 58.606 58.100 0.055 0.000 1.257 65 Y CB -1.947 36.558 38.460 0.075 0.000 0.984 65 Y HN -0.149 nan 8.280 nan 0.000 0.550 66 L N 0.788 121.781 121.223 -0.382 0.000 2.131 66 L HA -0.147 4.193 4.340 0.000 0.000 0.210 66 L C 2.287 179.064 176.870 -0.154 0.000 1.092 66 L CA 1.894 56.591 54.840 -0.238 0.000 0.759 66 L CB -0.734 41.109 42.059 -0.360 0.000 0.903 66 L HN 0.522 nan 8.230 nan 0.000 0.435 67 T N -4.012 110.432 114.554 -0.182 0.000 3.144 67 T HA 0.078 4.428 4.350 0.000 0.000 0.249 67 T C 0.825 175.557 174.700 0.054 0.000 1.089 67 T CA -0.303 61.698 62.100 -0.165 0.000 0.989 67 T CB 0.043 68.714 68.868 -0.328 0.000 0.992 67 T HN 0.048 nan 8.240 nan 0.000 0.540 68 Q N 2.219 122.026 119.800 0.012 0.000 2.306 68 Q HA 0.351 4.691 4.340 0.000 0.000 0.241 68 Q C -2.607 173.205 176.000 -0.313 0.000 0.948 68 Q CA -2.622 53.141 55.803 -0.067 0.000 0.886 68 Q CB 0.788 29.507 28.738 -0.032 0.000 1.227 68 Q HN 0.191 nan 8.270 nan 0.000 0.457 69 P HA -0.057 nan 4.420 nan 0.000 0.263 69 P C 0.609 177.642 177.300 -0.444 0.000 1.175 69 P CA 1.278 63.730 63.100 -1.079 0.000 0.761 69 P CB 0.291 31.575 31.700 -0.693 0.000 0.794 70 G N 0.872 109.486 108.800 -0.312 0.000 2.199 70 G HA2 -0.201 3.759 3.960 0.000 0.000 0.254 70 G HA3 -0.201 3.759 3.960 0.000 0.000 0.254 70 G C 0.175 175.073 174.900 -0.003 0.000 0.982 70 G CA -0.230 44.816 45.100 -0.091 0.000 0.632 70 G HN 0.536 nan 8.290 nan 0.000 0.529 71 Q N -0.661 119.143 119.800 0.007 0.000 2.180 71 Q HA 0.641 4.981 4.340 0.000 0.000 0.241 71 Q C 1.523 177.575 176.000 0.087 0.000 0.970 71 Q CA -0.749 55.099 55.803 0.075 0.000 0.919 71 Q CB 0.782 29.571 28.738 0.086 0.000 1.222 71 Q HN 0.349 nan 8.270 nan 0.000 0.482 72 M N 0.174 119.815 119.600 0.069 0.000 2.618 72 M HA 0.089 4.569 4.480 0.000 0.000 0.240 72 M C 1.005 177.238 176.300 -0.111 0.000 1.123 72 M CA 0.453 55.770 55.300 0.029 0.000 1.060 72 M CB 0.250 32.931 32.600 0.136 0.000 1.535 72 M HN 0.692 nan 8.290 nan 0.000 0.507 73 G N -1.041 107.675 108.800 -0.139 0.000 3.393 73 G HA2 0.025 3.985 3.960 0.000 0.000 0.255 73 G HA3 0.025 3.985 3.960 0.000 0.000 0.255 73 G C -0.567 174.198 174.900 -0.226 0.000 1.097 73 G CA -0.196 44.788 45.100 -0.193 0.000 0.780 73 G HN 0.298 nan 8.290 nan 0.000 0.540 74 Y N 1.576 121.762 120.300 -0.189 0.000 2.320 74 Y HA 0.503 5.053 4.550 0.000 0.000 0.334 74 Y C 0.561 176.398 175.900 -0.104 0.000 1.055 74 Y CA 0.155 58.160 58.100 -0.157 0.000 1.143 74 Y CB 1.237 39.637 38.460 -0.099 0.000 1.193 74 Y HN 0.481 nan 8.280 nan 0.000 0.477 75 G N 4.625 112.987 108.800 -0.730 0.000 2.663 75 G HA2 -0.217 3.743 3.960 0.000 0.000 0.686 75 G HA3 -0.217 3.743 3.960 0.000 0.000 0.686 75 G C -0.107 174.639 174.900 -0.258 0.000 1.246 75 G CA -0.267 44.540 45.100 -0.488 0.000 0.795 75 G HN 0.814 nan 8.290 nan 0.000 0.627 76 D N -0.492 119.794 120.400 -0.189 0.000 2.178 76 D HA -0.055 4.585 4.640 0.000 0.000 0.202 76 D C 2.065 178.323 176.300 -0.069 0.000 0.974 76 D CA 2.445 56.374 54.000 -0.118 0.000 0.841 76 D CB -0.507 40.237 40.800 -0.094 0.000 0.953 76 D HN 0.509 nan 8.370 nan 0.000 0.478 77 T N 0.196 114.719 114.554 -0.051 0.000 2.737 77 T HA -0.093 4.257 4.350 0.000 0.000 0.265 77 T C 1.643 176.340 174.700 -0.005 0.000 1.038 77 T CA 1.161 63.251 62.100 -0.017 0.000 1.144 77 T CB -0.296 68.573 68.868 0.002 0.000 0.866 77 T HN 0.129 nan 8.240 nan 0.000 0.434 78 N N 1.521 120.215 118.700 -0.010 0.000 2.104 78 N HA -0.085 4.655 4.740 0.000 0.000 0.190 78 N C 2.065 177.577 175.510 0.003 0.000 1.024 78 N CA 1.165 54.218 53.050 0.005 0.000 0.853 78 N CB -0.299 38.186 38.487 -0.003 0.000 1.008 78 N HN 0.553 nan 8.380 nan 0.000 0.424 79 Q N 0.088 119.878 119.800 -0.016 0.000 2.172 79 Q HA 0.082 4.422 4.340 0.000 0.000 0.200 79 Q C 2.031 178.040 176.000 0.015 0.000 0.964 79 Q CA 1.150 56.973 55.803 0.032 0.000 0.855 79 Q CB -0.077 28.660 28.738 -0.002 0.000 0.918 79 Q HN 0.369 nan 8.270 nan 0.000 0.444 80 A N 1.753 124.569 122.820 -0.007 0.000 1.898 80 A HA -0.183 4.137 4.320 0.000 0.000 0.216 80 A C 1.946 179.524 177.584 -0.009 0.000 1.181 80 A CA 1.304 53.334 52.037 -0.011 0.000 0.620 80 A CB -0.232 18.759 19.000 -0.015 0.000 0.819 80 A HN 0.150 nan 8.150 nan 0.000 0.442 81 K N -1.042 119.361 120.400 0.005 0.000 2.148 81 K HA -0.130 4.190 4.320 0.000 0.000 0.204 81 K C 2.095 178.717 176.600 0.036 0.000 1.050 81 K CA 1.107 57.405 56.287 0.018 0.000 0.942 81 K CB -0.486 32.038 32.500 0.040 0.000 0.724 81 K HN 0.574 nan 8.250 nan 0.000 0.446 82 C N 0.770 120.085 119.300 0.025 0.000 2.436 82 C HA -0.111 4.349 4.460 0.000 0.000 0.277 82 C C 2.866 177.849 174.990 -0.012 0.000 1.241 82 C CA 1.324 60.342 59.018 -0.000 0.000 1.721 82 C CB -0.808 26.890 27.740 -0.071 0.000 2.043 82 C HN 0.557 nan 8.230 nan 0.000 0.472 83 A N 0.289 123.091 122.820 -0.030 0.000 1.902 83 A HA -0.207 4.114 4.320 0.000 0.000 0.217 83 A C 2.371 179.926 177.584 -0.048 0.000 1.181 83 A CA 1.841 53.856 52.037 -0.037 0.000 0.623 83 A CB -0.812 18.168 19.000 -0.033 0.000 0.818 83 A HN 0.739 nan 8.150 nan 0.000 0.443 84 R N -0.291 120.160 120.500 -0.081 0.000 2.083 84 R HA -0.198 4.142 4.340 0.000 0.000 0.237 84 R C 1.468 177.553 176.300 -0.357 0.000 1.137 84 R CA 2.114 58.087 56.100 -0.211 0.000 0.951 84 R CB -0.480 29.707 30.300 -0.188 0.000 0.851 84 R HN 0.446 nan 8.270 nan 0.000 0.434 85 D N 0.460 120.795 120.400 -0.108 0.000 2.097 85 D HA -0.143 4.497 4.640 0.000 0.000 0.195 85 D C 1.968 178.468 176.300 0.333 0.000 0.989 85 D CA 1.373 55.455 54.000 0.136 0.000 0.827 85 D CB -0.217 40.845 40.800 0.436 0.000 0.966 85 D HN 0.329 nan 8.370 nan 0.000 0.456 86 I N 0.336 121.057 120.570 0.251 0.000 2.286 86 I HA -0.249 3.921 4.170 0.000 0.000 0.248 86 I C 2.444 178.683 176.117 0.203 0.000 1.115 86 I CA 0.847 62.292 61.300 0.242 0.000 1.392 86 I CB -0.199 37.852 38.000 0.085 0.000 1.065 86 I HN -0.045 nan 8.210 nan 0.000 0.418 87 S N -0.060 115.693 115.700 0.088 0.000 2.382 87 S HA -0.228 4.242 4.470 0.000 0.000 0.228 87 S C 2.138 176.815 174.600 0.129 0.000 1.027 87 S CA 1.328 59.560 58.200 0.053 0.000 0.991 87 S CB -0.323 62.866 63.200 -0.019 0.000 0.823 87 S HN 0.420 nan 8.310 nan 0.000 0.469 88 H N -0.062 119.089 119.070 0.134 0.000 2.290 88 H HA -0.066 4.490 4.556 0.000 0.000 0.298 88 H C 1.926 177.381 175.328 0.213 0.000 1.087 88 H CA 1.956 58.105 56.048 0.169 0.000 1.291 88 H CB -1.128 28.744 29.762 0.183 0.000 1.369 88 H HN 0.548 nan 8.280 nan 0.000 0.492 89 Y N -0.073 120.407 120.300 0.300 0.000 2.128 89 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 89 Y C 2.683 178.662 175.900 0.131 0.000 1.154 89 Y CA 1.071 59.304 58.100 0.221 0.000 1.149 89 Y CB -0.465 38.107 38.460 0.187 0.000 0.976 89 Y HN 0.082 nan 8.280 nan 0.000 0.505 90 L N 0.116 121.473 121.223 0.223 0.000 2.093 90 L HA -0.156 4.184 4.340 0.000 0.000 0.208 90 L C 2.493 179.304 176.870 -0.099 0.000 1.085 90 L CA 1.593 56.477 54.840 0.073 0.000 0.755 90 L CB -0.580 41.508 42.059 0.050 0.000 0.904 90 L HN 0.059 nan 8.230 nan 0.000 0.435 91 R N -1.584 118.787 120.500 -0.214 0.000 2.073 91 R HA -0.191 4.149 4.340 0.000 0.000 0.234 91 R C 2.196 177.882 176.300 -1.022 0.000 1.134 91 R CA 1.952 57.660 56.100 -0.653 0.000 0.952 91 R CB -0.379 29.498 30.300 -0.704 0.000 0.850 91 R HN 0.312 nan 8.270 nan 0.000 0.433 92 F N 0.235 119.913 119.950 -0.453 0.000 2.407 92 F HA -0.024 4.503 4.527 0.000 0.000 0.299 92 F C 1.937 177.633 175.800 -0.173 0.000 1.097 92 F CA 0.730 58.548 58.000 -0.304 0.000 1.422 92 F CB -0.068 38.837 39.000 -0.158 0.000 1.067 92 F HN 0.031 nan 8.300 nan 0.000 0.539 93 I N -0.266 120.302 120.570 -0.004 0.000 2.202 93 I HA -0.279 3.891 4.170 0.000 0.000 0.242 93 I C 2.647 178.672 176.117 -0.153 0.000 1.091 93 I CA 1.802 63.089 61.300 -0.023 0.000 1.368 93 I CB -0.763 37.292 38.000 0.090 0.000 1.058 93 I HN 0.202 nan 8.210 nan 0.000 0.410 94 T N -1.387 113.061 114.554 -0.176 0.000 2.833 94 T HA -0.209 4.141 4.350 0.000 0.000 0.269 94 T C 1.892 176.540 174.700 -0.085 0.000 1.054 94 T CA 1.159 63.169 62.100 -0.151 0.000 1.135 94 T CB -0.576 68.192 68.868 -0.168 0.000 0.869 94 T HN 0.171 nan 8.240 nan 0.000 0.466 95 Y N 2.169 122.343 120.300 -0.209 0.000 2.200 95 Y HA 0.088 4.638 4.550 0.000 0.000 0.290 95 Y C 3.213 178.987 175.900 -0.210 0.000 1.137 95 Y CA 0.189 58.164 58.100 -0.208 0.000 1.163 95 Y CB -1.093 37.221 38.460 -0.244 0.000 0.988 95 Y HN 0.270 nan 8.280 nan 0.000 0.518 96 S N 0.218 115.840 115.700 -0.130 0.000 2.356 96 S HA -0.153 4.317 4.470 0.000 0.000 0.223 96 S C 2.241 176.492 174.600 -0.583 0.000 1.032 96 S CA 1.090 59.042 58.200 -0.413 0.000 1.005 96 S CB -0.714 62.060 63.200 -0.709 0.000 0.867 96 S HN 0.306 nan 8.310 nan 0.000 0.449 97 L N 1.126 121.994 121.223 -0.592 0.000 1.971 97 L HA -0.159 4.181 4.340 0.000 0.000 0.215 97 L C 2.381 179.196 176.870 -0.091 0.000 1.072 97 L CA 1.251 55.936 54.840 -0.258 0.000 0.758 97 L CB -0.810 41.185 42.059 -0.108 0.000 0.889 97 L HN 0.192 nan 8.230 nan 0.000 0.433 98 V N -0.251 119.625 119.914 -0.064 0.000 2.490 98 V HA -0.266 3.854 4.120 0.000 0.000 0.250 98 V C 2.511 178.591 176.094 -0.023 0.000 1.061 98 V CA 1.716 64.005 62.300 -0.019 0.000 1.064 98 V CB -0.877 30.946 31.823 -0.001 0.000 0.670 98 V HN 0.515 nan 8.190 nan 0.000 0.461 99 A N -0.554 122.236 122.820 -0.050 0.000 2.119 99 A HA 0.353 4.673 4.320 0.000 0.000 0.216 99 A C 1.955 179.518 177.584 -0.035 0.000 1.152 99 A CA 1.051 53.062 52.037 -0.042 0.000 0.708 99 A CB -0.446 18.526 19.000 -0.046 0.000 0.805 99 A HN 1.292 nan 8.150 nan 0.000 0.460 100 G N -2.168 106.618 108.800 -0.024 0.000 2.212 100 G HA2 0.312 4.272 3.960 0.000 0.000 0.255 100 G HA3 0.312 4.272 3.960 0.000 0.000 0.255 100 G C 0.622 175.532 174.900 0.018 0.000 1.062 100 G CA 0.423 45.520 45.100 -0.005 0.000 0.815 100 G HN 2.035 nan 8.290 nan 0.000 0.497 101 G N -2.503 106.329 108.800 0.054 0.000 2.328 101 G HA2 0.642 4.602 3.960 0.000 0.000 0.295 101 G HA3 0.642 4.602 3.960 0.000 0.000 0.295 101 G C 0.541 175.483 174.900 0.069 0.000 1.413 101 G CA 0.789 45.934 45.100 0.075 0.000 0.817 101 G HN 1.397 nan 8.290 nan 0.000 0.546 102 T N -1.764 112.813 114.554 0.039 0.000 3.118 102 T HA 0.209 4.559 4.350 0.000 0.000 0.260 102 T C 2.396 177.111 174.700 0.026 0.000 1.139 102 T CA 1.689 63.762 62.100 -0.046 0.000 1.085 102 T CB 0.041 68.670 68.868 -0.398 0.000 0.934 102 T HN 1.403 nan 8.240 nan 0.000 0.518 103 G N 3.021 111.844 108.800 0.039 0.000 2.574 103 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 103 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 103 G C -0.558 174.426 174.900 0.140 0.000 1.173 103 G CA 1.026 46.171 45.100 0.075 0.000 0.772 103 G HN 0.471 nan 8.290 nan 0.000 0.585 104 P HA -0.048 nan 4.420 nan 0.000 0.215 104 P C 2.112 179.565 177.300 0.255 0.000 1.153 104 P CA 0.746 64.018 63.100 0.285 0.000 0.853 104 P CB -0.131 31.747 31.700 0.296 0.000 0.788 105 L N -0.711 120.622 121.223 0.183 0.000 2.056 105 L HA -0.170 4.170 4.340 0.000 0.000 0.207 105 L C 2.063 178.994 176.870 0.102 0.000 1.078 105 L CA 1.533 56.450 54.840 0.128 0.000 0.749 105 L CB -0.973 41.241 42.059 0.258 0.000 0.901 105 L HN -0.052 nan 8.230 nan 0.000 0.433 106 D N 0.093 120.591 120.400 0.164 0.000 2.104 106 D HA -0.195 4.445 4.640 0.000 0.000 0.194 106 D C 1.717 178.034 176.300 0.029 0.000 0.994 106 D CA 1.437 55.513 54.000 0.126 0.000 0.830 106 D CB -0.231 40.649 40.800 0.132 0.000 0.959 106 D HN 0.300 nan 8.370 nan 0.000 0.452 107 D N -1.292 119.132 120.400 0.040 0.000 2.234 107 D HA -0.049 4.591 4.640 0.000 0.000 0.205 107 D C 1.569 177.715 176.300 -0.256 0.000 0.962 107 D CA 0.681 54.633 54.000 -0.081 0.000 0.855 107 D CB -0.101 40.666 40.800 -0.054 0.000 0.951 107 D HN 0.375 nan 8.370 nan 0.000 0.500 108 Y N -0.809 119.297 120.300 -0.324 0.000 2.535 108 Y HA 0.327 4.877 4.550 0.000 0.000 0.266 108 Y C 1.986 177.539 175.900 -0.578 0.000 1.088 108 Y CA 0.048 57.815 58.100 -0.556 0.000 1.285 108 Y CB 0.830 38.606 38.460 -1.141 0.000 1.166 108 Y HN -0.127 nan 8.280 nan 0.000 0.525 109 I N -1.945 118.413 120.570 -0.352 0.000 3.366 109 I HA -0.070 4.100 4.170 0.000 0.000 0.267 109 I C 1.735 177.739 176.117 -0.187 0.000 1.149 109 I CA 0.319 61.414 61.300 -0.341 0.000 1.436 109 I CB -0.149 37.559 38.000 -0.486 0.000 1.379 109 I HN -0.145 nan 8.210 nan 0.000 0.460 110 V N 1.731 121.582 119.914 -0.105 0.000 2.358 110 V HA -0.036 4.084 4.120 0.000 0.000 0.246 110 V C 1.375 177.433 176.094 -0.060 0.000 1.047 110 V CA 0.996 63.262 62.300 -0.056 0.000 1.035 110 V CB -0.900 30.922 31.823 -0.001 0.000 0.658 110 V HN 0.373 nan 8.190 nan 0.000 0.452 111 A N 0.342 123.121 122.820 -0.069 0.000 2.444 111 A HA 0.473 4.793 4.320 0.000 0.000 0.273 111 A C 1.466 179.004 177.584 -0.077 0.000 1.136 111 A CA 0.655 52.651 52.037 -0.068 0.000 0.799 111 A CB -0.634 18.319 19.000 -0.078 0.000 1.081 111 A HN 1.341 nan 8.150 nan 0.000 0.509 112 G N 1.491 110.258 108.800 -0.055 0.000 2.176 112 G HA2 -0.228 3.732 3.960 0.000 0.000 0.253 112 G HA3 -0.228 3.732 3.960 0.000 0.000 0.253 112 G C 0.805 175.684 174.900 -0.036 0.000 0.979 112 G CA 0.594 45.669 45.100 -0.043 0.000 0.641 112 G HN 1.361 nan 8.290 nan 0.000 0.530 113 L N 0.713 121.906 121.223 -0.049 0.000 1.989 113 L HA 0.089 4.429 4.340 0.000 0.000 0.211 113 L C 2.772 179.623 176.870 -0.030 0.000 1.071 113 L CA 3.128 57.937 54.840 -0.051 0.000 0.749 113 L CB -0.623 41.403 42.059 -0.056 0.000 0.890 113 L HN 0.434 nan 8.230 nan 0.000 0.431 114 R N -0.755 119.728 120.500 -0.028 0.000 2.075 114 R HA -0.150 4.190 4.340 0.000 0.000 0.232 114 R C 2.276 178.569 176.300 -0.010 0.000 1.126 114 R CA 1.391 57.477 56.100 -0.024 0.000 0.963 114 R CB -0.412 29.871 30.300 -0.028 0.000 0.858 114 R HN 0.549 nan 8.270 nan 0.000 0.435 115 E N 0.629 120.825 120.200 -0.006 0.000 2.077 115 E HA -0.173 4.177 4.350 0.000 0.000 0.193 115 E C 1.856 178.476 176.600 0.034 0.000 0.989 115 E CA 1.328 57.729 56.400 0.002 0.000 0.800 115 E CB 0.169 29.868 29.700 -0.002 0.000 0.746 115 E HN 0.092 nan 8.360 nan 0.000 0.452 116 V N 1.800 121.755 119.914 0.068 0.000 2.261 116 V HA -0.262 3.858 4.120 0.000 0.000 0.246 116 V C 2.029 178.261 176.094 0.231 0.000 1.047 116 V CA 2.014 64.422 62.300 0.181 0.000 1.015 116 V CB -0.673 31.228 31.823 0.130 0.000 0.642 116 V HN 0.319 nan 8.190 nan 0.000 0.446 117 N N -0.101 118.665 118.700 0.110 0.000 2.223 117 N HA -0.166 4.574 4.740 0.000 0.000 0.185 117 N C 1.915 177.464 175.510 0.065 0.000 1.016 117 N CA 1.279 54.383 53.050 0.091 0.000 0.863 117 N CB -0.443 38.044 38.487 0.001 0.000 0.983 117 N HN 0.421 nan 8.380 nan 0.000 0.429 118 R N 0.224 120.738 120.500 0.024 0.000 2.066 118 R HA -0.016 4.324 4.340 0.000 0.000 0.232 118 R C 1.565 177.846 176.300 -0.031 0.000 1.131 118 R CA 1.505 57.597 56.100 -0.014 0.000 0.955 118 R CB -0.187 30.097 30.300 -0.026 0.000 0.851 118 R HN 0.151 nan 8.270 nan 0.000 0.432 119 T N 0.148 114.667 114.554 -0.059 0.000 2.777 119 T HA -0.098 4.252 4.350 0.000 0.000 0.266 119 T C 1.015 175.517 174.700 -0.329 0.000 1.040 119 T CA 1.253 63.217 62.100 -0.228 0.000 1.141 119 T CB -0.148 68.511 68.868 -0.348 0.000 0.868 119 T HN 0.168 nan 8.240 nan 0.000 0.444 120 F N 1.353 121.326 119.950 0.038 0.000 2.732 120 F HA 0.344 4.871 4.527 0.000 0.000 0.303 120 F C 0.876 176.729 175.800 0.088 0.000 1.110 120 F CA -0.591 57.450 58.000 0.070 0.000 1.355 120 F CB -0.500 38.554 39.000 0.090 0.000 1.081 120 F HN 0.040 nan 8.300 nan 0.000 0.565 121 N N 1.467 120.253 118.700 0.143 0.000 2.738 121 N HA -0.200 4.540 4.740 0.000 0.000 0.249 121 N C -0.847 174.705 175.510 0.071 0.000 1.047 121 N CA 0.459 53.563 53.050 0.090 0.000 0.707 121 N CB -1.480 37.078 38.487 0.118 0.000 0.937 121 N HN 0.297 nan 8.380 nan 0.000 0.545 122 L N 0.809 122.048 121.223 0.027 0.000 2.264 122 L HA 0.270 4.610 4.340 0.000 0.000 0.289 122 L C 0.610 177.181 176.870 -0.498 0.000 1.044 122 L CA -0.464 54.299 54.840 -0.128 0.000 0.807 122 L CB 1.406 43.612 42.059 0.244 0.000 1.192 122 L HN -0.042 nan 8.230 nan 0.000 0.425 123 S N 4.790 119.651 115.700 -1.398 0.000 2.510 123 S HA 0.122 4.592 4.470 0.000 0.000 0.279 123 S C -1.401 172.847 174.600 -0.587 0.000 1.284 123 S CA -1.005 56.529 58.200 -1.110 0.000 1.059 123 S CB 0.894 63.146 63.200 -1.581 0.000 0.901 123 S HN 0.492 nan 8.310 nan 0.000 0.491 124 P HA -0.153 nan 4.420 nan 0.000 0.219 124 P C 1.607 178.909 177.300 0.004 0.000 1.146 124 P CA 1.181 64.274 63.100 -0.010 0.000 0.808 124 P CB -0.185 31.491 31.700 -0.039 0.000 0.779 125 S N -1.617 114.001 115.700 -0.136 0.000 2.383 125 S HA -0.183 4.287 4.470 0.000 0.000 0.229 125 S C 1.886 176.557 174.600 0.119 0.000 1.030 125 S CA 0.832 59.025 58.200 -0.011 0.000 1.002 125 S CB -1.583 61.582 63.200 -0.058 0.000 0.829 125 S HN 0.071 nan 8.310 nan 0.000 0.467 126 W N 1.248 122.445 121.300 -0.172 0.000 2.335 126 W HA 0.003 4.663 4.660 0.000 0.000 0.311 126 W C 2.268 178.639 176.519 -0.247 0.000 1.213 126 W CA 0.371 57.567 57.345 -0.248 0.000 1.274 126 W CB -1.755 27.409 29.460 -0.494 0.000 1.148 126 W HN 0.395 nan 8.180 nan 0.000 0.498 127 Y N -0.162 120.221 120.300 0.137 0.000 2.242 127 Y HA -0.115 4.435 4.550 0.000 0.000 0.291 127 Y C 2.515 178.362 175.900 -0.089 0.000 1.137 127 Y CA 1.178 59.237 58.100 -0.068 0.000 1.181 127 Y CB -1.197 37.142 38.460 -0.200 0.000 0.989 127 Y HN -0.171 nan 8.280 nan 0.000 0.527 128 I N -0.144 120.502 120.570 0.126 0.000 2.163 128 I HA -0.282 3.888 4.170 0.000 0.000 0.243 128 I C 2.467 178.641 176.117 0.095 0.000 1.085 128 I CA 1.738 63.092 61.300 0.089 0.000 1.347 128 I CB -0.233 37.824 38.000 0.095 0.000 1.044 128 I HN 0.147 nan 8.210 nan 0.000 0.408 129 E N 1.316 121.602 120.200 0.145 0.000 2.077 129 E HA -0.192 4.158 4.350 0.000 0.000 0.193 129 E C 2.093 178.737 176.600 0.073 0.000 0.989 129 E CA 1.607 58.084 56.400 0.127 0.000 0.800 129 E CB -0.179 29.651 29.700 0.218 0.000 0.746 129 E HN 0.417 nan 8.360 nan 0.000 0.452 130 A N 0.344 123.184 122.820 0.032 0.000 1.908 130 A HA -0.148 4.172 4.320 0.000 0.000 0.218 130 A C 2.308 179.919 177.584 0.046 0.000 1.181 130 A CA 1.553 53.587 52.037 -0.006 0.000 0.627 130 A CB -0.760 18.195 19.000 -0.075 0.000 0.818 130 A HN 0.344 nan 8.150 nan 0.000 0.445 131 L N -0.927 120.312 121.223 0.028 0.000 2.109 131 L HA -0.152 4.188 4.340 0.000 0.000 0.207 131 L C 2.554 179.459 176.870 0.059 0.000 1.086 131 L CA 1.447 56.311 54.840 0.040 0.000 0.760 131 L CB -0.334 41.737 42.059 0.020 0.000 0.910 131 L HN 0.332 nan 8.230 nan 0.000 0.437 132 K N -1.126 119.312 120.400 0.063 0.000 2.057 132 K HA -0.222 4.098 4.320 0.000 0.000 0.207 132 K C 2.189 178.818 176.600 0.049 0.000 1.049 132 K CA 1.171 57.490 56.287 0.054 0.000 0.931 132 K CB -0.314 32.219 32.500 0.055 0.000 0.714 132 K HN 0.355 nan 8.250 nan 0.000 0.440 133 H N 1.060 120.126 119.070 -0.007 0.000 2.321 133 H HA -0.078 4.478 4.556 0.000 0.000 0.300 133 H C 2.058 177.381 175.328 -0.008 0.000 1.087 133 H CA 1.599 57.637 56.048 -0.016 0.000 1.319 133 H CB 0.029 29.770 29.762 -0.034 0.000 1.379 133 H HN 0.123 nan 8.280 nan 0.000 0.501 134 I N 0.786 121.388 120.570 0.054 0.000 2.208 134 I HA -0.283 3.887 4.170 0.000 0.000 0.245 134 I C 2.852 178.954 176.117 -0.025 0.000 1.097 134 I CA 1.277 62.589 61.300 0.019 0.000 1.363 134 I CB -0.259 37.779 38.000 0.065 0.000 1.051 134 I HN 0.200 nan 8.210 nan 0.000 0.413 135 K N 0.988 121.383 120.400 -0.008 0.000 2.063 135 K HA -0.176 4.144 4.320 0.000 0.000 0.208 135 K C 2.138 178.710 176.600 -0.046 0.000 1.048 135 K CA 1.648 57.930 56.287 -0.008 0.000 0.928 135 K CB -0.411 32.097 32.500 0.012 0.000 0.713 135 K HN 0.407 nan 8.250 nan 0.000 0.442 136 G N 1.482 110.226 108.800 -0.094 0.000 2.440 136 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 136 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 136 G C 1.446 176.264 174.900 -0.135 0.000 1.154 136 G CA 0.660 45.685 45.100 -0.125 0.000 0.767 136 G HN 0.194 nan 8.290 nan 0.000 0.552 137 K N 0.145 120.438 120.400 -0.179 0.000 2.103 137 K HA 0.092 4.412 4.320 0.000 0.000 0.204 137 K C 2.599 179.162 176.600 -0.062 0.000 1.052 137 K CA 0.431 56.640 56.287 -0.131 0.000 0.945 137 K CB -0.626 31.790 32.500 -0.141 0.000 0.722 137 K HN 0.268 nan 8.250 nan 0.000 0.443 138 V N 1.076 120.964 119.914 -0.043 0.000 2.515 138 V HA -0.149 3.971 4.120 0.000 0.000 0.250 138 V C 2.323 178.410 176.094 -0.013 0.000 1.058 138 V CA 2.029 64.320 62.300 -0.014 0.000 1.064 138 V CB -0.888 30.939 31.823 0.005 0.000 0.675 138 V HN 0.399 nan 8.190 nan 0.000 0.461 139 G N -0.492 108.295 108.800 -0.022 0.000 2.498 139 G HA2 -0.184 3.776 3.960 0.000 0.000 0.219 139 G HA3 -0.184 3.776 3.960 0.000 0.000 0.219 139 G C 1.528 176.418 174.900 -0.016 0.000 1.119 139 G CA 1.178 46.268 45.100 -0.017 0.000 0.766 139 G HN 0.587 nan 8.290 nan 0.000 0.552 140 S N -0.763 114.924 115.700 -0.021 0.000 2.524 140 S HA 0.121 4.591 4.470 0.000 0.000 0.215 140 S C 1.779 176.373 174.600 -0.011 0.000 0.986 140 S CA 0.361 58.551 58.200 -0.017 0.000 0.911 140 S CB 0.537 63.723 63.200 -0.023 0.000 0.805 140 S HN 0.361 nan 8.310 nan 0.000 0.501 141 Q N 0.865 120.660 119.800 -0.008 0.000 2.394 141 Q HA 0.393 4.733 4.340 0.000 0.000 0.218 141 Q C 0.067 176.067 176.000 0.002 0.000 0.907 141 Q CA 0.608 56.409 55.803 -0.003 0.000 0.919 141 Q CB 0.289 29.025 28.738 -0.003 0.000 1.051 141 Q HN 0.407 nan 8.270 nan 0.000 0.538 142 L N 0.198 121.423 121.223 0.003 0.000 2.323 142 L HA 0.671 5.011 4.340 0.000 0.000 0.265 142 L C -0.370 176.504 176.870 0.007 0.000 1.012 142 L CA -0.779 54.066 54.840 0.008 0.000 0.820 142 L CB 2.204 44.272 42.059 0.015 0.000 1.334 142 L HN 0.087 nan 8.230 nan 0.000 0.427 143 S N -0.371 115.334 115.700 0.009 0.000 2.720 143 S HA 0.913 5.384 4.470 0.000 0.000 0.287 143 S C 0.023 174.629 174.600 0.010 0.000 1.168 143 S CA -0.157 58.048 58.200 0.007 0.000 0.832 143 S CB 1.525 64.728 63.200 0.005 0.000 1.166 143 S HN 1.238 nan 8.310 nan 0.000 0.493 144 G N 1.129 109.935 108.800 0.009 0.000 2.582 144 G HA2 -0.268 3.692 3.960 0.000 0.000 0.288 144 G HA3 -0.268 3.692 3.960 0.000 0.000 0.288 144 G C 0.515 175.422 174.900 0.012 0.000 1.247 144 G CA 0.749 45.855 45.100 0.010 0.000 0.972 144 G HN 0.770 nan 8.290 nan 0.000 0.557 145 Q N 0.871 120.680 119.800 0.015 0.000 2.172 145 Q HA 0.020 4.360 4.340 0.000 0.000 0.200 145 Q C 0.509 176.525 176.000 0.026 0.000 0.964 145 Q CA 2.207 58.020 55.803 0.018 0.000 0.855 145 Q CB -1.273 27.476 28.738 0.018 0.000 0.918 145 Q HN 0.482 nan 8.270 nan 0.000 0.444 146 P HA -0.174 nan 4.420 nan 0.000 0.215 146 P C 1.602 178.925 177.300 0.038 0.000 1.157 146 P CA 0.883 64.005 63.100 0.036 0.000 0.874 146 P CB -0.099 31.619 31.700 0.028 0.000 0.790 147 L N -0.775 120.465 121.223 0.027 0.000 2.012 147 L HA -0.152 4.188 4.340 0.000 0.000 0.210 147 L C 2.111 178.996 176.870 0.026 0.000 1.073 147 L CA 2.241 57.096 54.840 0.025 0.000 0.748 147 L CB -1.728 40.340 42.059 0.015 0.000 0.891 147 L HN -0.039 nan 8.230 nan 0.000 0.431 148 T N -0.502 114.062 114.554 0.018 0.000 2.720 148 T HA -0.164 4.186 4.350 0.000 0.000 0.268 148 T C 1.760 176.462 174.700 0.003 0.000 1.037 148 T CA 1.479 63.583 62.100 0.006 0.000 1.144 148 T CB -0.175 68.694 68.868 0.000 0.000 0.864 148 T HN 0.374 nan 8.240 nan 0.000 0.444 149 E N 1.003 121.221 120.200 0.029 0.000 2.051 149 E HA -0.074 4.276 4.350 0.000 0.000 0.192 149 E C 2.615 179.299 176.600 0.140 0.000 0.991 149 E CA 1.234 57.677 56.400 0.071 0.000 0.799 149 E CB -0.500 29.271 29.700 0.117 0.000 0.748 149 E HN 0.494 nan 8.360 nan 0.000 0.449 150 A N 1.994 124.888 122.820 0.124 0.000 1.883 150 A HA -0.222 4.098 4.320 0.000 0.000 0.217 150 A C 1.983 179.641 177.584 0.123 0.000 1.186 150 A CA 1.747 53.868 52.037 0.141 0.000 0.624 150 A CB -0.601 18.451 19.000 0.086 0.000 0.822 150 A HN 0.162 nan 8.150 nan 0.000 0.444 151 N N 0.341 119.080 118.700 0.066 0.000 2.166 151 N HA -0.112 4.628 4.740 0.000 0.000 0.186 151 N C 1.859 177.389 175.510 0.032 0.000 1.019 151 N CA 1.522 54.600 53.050 0.047 0.000 0.856 151 N CB -0.594 37.906 38.487 0.023 0.000 0.993 151 N HN 0.484 nan 8.380 nan 0.000 0.426 152 A N 0.176 122.975 122.820 -0.036 0.000 1.883 152 A HA -0.163 4.157 4.320 0.000 0.000 0.217 152 A C 1.852 179.354 177.584 -0.136 0.000 1.186 152 A CA 1.247 53.193 52.037 -0.152 0.000 0.624 152 A CB -0.919 17.868 19.000 -0.354 0.000 0.822 152 A HN 0.322 nan 8.150 nan 0.000 0.444 153 Y N -0.371 119.979 120.300 0.082 0.000 2.337 153 Y HA 0.025 4.575 4.550 0.000 0.000 0.293 153 Y C 2.156 178.165 175.900 0.182 0.000 1.123 153 Y CA 0.789 58.961 58.100 0.120 0.000 1.201 153 Y CB -0.381 38.121 38.460 0.072 0.000 1.011 153 Y HN 0.211 nan 8.280 nan 0.000 0.545 154 I N -0.212 120.512 120.570 0.256 0.000 2.252 154 I HA -0.277 3.893 4.170 0.000 0.000 0.245 154 I C 1.726 177.945 176.117 0.170 0.000 1.102 154 I CA 1.422 62.841 61.300 0.199 0.000 1.385 154 I CB -0.275 37.804 38.000 0.132 0.000 1.064 154 I HN 0.127 nan 8.210 nan 0.000 0.414 155 D N -0.003 120.478 120.400 0.136 0.000 2.178 155 D HA -0.218 4.423 4.640 0.000 0.000 0.202 155 D C 1.914 178.296 176.300 0.137 0.000 0.974 155 D CA 1.170 55.233 54.000 0.106 0.000 0.841 155 D CB -0.315 40.527 40.800 0.070 0.000 0.953 155 D HN 0.328 nan 8.370 nan 0.000 0.478 156 Y N 1.169 121.505 120.300 0.060 0.000 2.165 156 Y HA -0.293 4.257 4.550 0.000 0.000 0.286 156 Y C 2.390 178.356 175.900 0.111 0.000 1.155 156 Y CA 1.179 59.324 58.100 0.075 0.000 1.164 156 Y CB -0.397 38.124 38.460 0.100 0.000 0.978 156 Y HN 0.013 nan 8.280 nan 0.000 0.513 157 C N -0.051 119.383 119.300 0.223 0.000 2.453 157 C HA -0.164 4.296 4.460 0.000 0.000 0.277 157 C C 2.763 177.808 174.990 0.091 0.000 1.262 157 C CA 1.135 60.269 59.018 0.193 0.000 1.718 157 C CB -1.381 26.561 27.740 0.338 0.000 2.031 157 C HN 0.587 nan 8.230 nan 0.000 0.480 158 I N 1.342 121.958 120.570 0.077 0.000 2.208 158 I HA -0.244 3.926 4.170 0.000 0.000 0.245 158 I C 2.433 178.555 176.117 0.007 0.000 1.097 158 I CA 1.494 62.820 61.300 0.044 0.000 1.363 158 I CB -0.620 37.410 38.000 0.049 0.000 1.051 158 I HN 0.476 nan 8.210 nan 0.000 0.413 159 N N 0.843 119.527 118.700 -0.027 0.000 2.188 159 N HA -0.121 4.619 4.740 0.000 0.000 0.184 159 N C 1.903 177.348 175.510 -0.108 0.000 1.018 159 N CA 1.542 54.550 53.050 -0.069 0.000 0.858 159 N CB -0.086 38.342 38.487 -0.098 0.000 0.989 159 N HN 0.341 nan 8.380 nan 0.000 0.426 160 A N 0.861 123.582 122.820 -0.165 0.000 2.019 160 A HA -0.027 4.293 4.320 0.000 0.000 0.219 160 A C 2.148 179.696 177.584 -0.060 0.000 1.164 160 A CA 0.810 52.755 52.037 -0.154 0.000 0.644 160 A CB -0.401 18.484 19.000 -0.192 0.000 0.805 160 A HN 0.217 nan 8.150 nan 0.000 0.449 161 L N -0.380 120.831 121.223 -0.020 0.000 2.558 161 L HA 0.075 4.415 4.340 0.000 0.000 0.225 161 L C 0.715 177.579 176.870 -0.010 0.000 1.128 161 L CA -0.155 54.685 54.840 -0.000 0.000 0.868 161 L CB 0.072 42.151 42.059 0.032 0.000 1.006 161 L HN 0.205 nan 8.230 nan 0.000 0.454 162 S N 0.000 115.689 115.700 -0.019 0.000 2.498 162 S HA 0.000 4.470 4.470 0.000 0.000 0.327 162 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 162 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517