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 2zny_1_G DATA FIRST_RESID 25 DATA SEQUENCE LDEIDKKIIK ILQNDGKAPL REISKITGLA ESTIHERIRK LRESGVIKKF DATA SEQUENCE TAIIDPEALG YSMLAFILVK VKAGKYSEVA SNLAKYPEIV EVYETTGDYD DATA SEQUENCE MVVKIRTKNS EELNNFLDLI GSIPGVEGTH TMIVLKTHKE TTELPI 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 25 L HA 0.000 nan 4.340 nan 0.000 0.249 25 L C 0.000 176.868 176.870 -0.003 0.000 1.165 25 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 25 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 26 D N 0.730 121.129 120.400 -0.001 0.000 2.252 26 D HA 0.069 4.722 4.640 0.022 0.000 0.289 26 D C 1.096 177.396 176.300 -0.000 0.000 1.161 26 D CA 0.248 54.248 54.000 -0.000 0.000 1.060 26 D CB 0.393 41.194 40.800 0.001 0.000 1.143 26 D HN 0.505 nan 8.370 nan 0.000 0.519 27 E N -0.866 119.335 120.200 0.001 0.000 2.431 27 E HA 0.071 4.434 4.350 0.022 0.000 0.200 27 E C 1.702 178.304 176.600 0.002 0.000 0.995 27 E CA 0.278 56.679 56.400 0.001 0.000 0.915 27 E CB -0.189 29.511 29.700 0.001 0.000 0.930 27 E HN 0.349 nan 8.360 nan 0.000 0.496 28 I N 1.225 121.797 120.570 0.004 0.000 2.584 28 I HA -0.060 4.123 4.170 0.022 0.000 0.255 28 I C 1.086 177.207 176.117 0.006 0.000 1.145 28 I CA 0.823 62.126 61.300 0.006 0.000 1.462 28 I CB -0.804 37.200 38.000 0.007 0.000 1.102 28 I HN 0.108 nan 8.210 nan 0.000 0.433 29 D N 1.707 122.109 120.400 0.003 0.000 2.144 29 D HA -0.120 4.533 4.640 0.022 0.000 0.200 29 D C 2.150 178.451 176.300 0.001 0.000 0.978 29 D CA 0.983 54.984 54.000 0.002 0.000 0.833 29 D CB 0.033 40.832 40.800 -0.001 0.000 0.961 29 D HN 0.311 nan 8.370 nan 0.000 0.470 30 K N 0.667 121.066 120.400 -0.001 0.000 2.152 30 K HA -0.130 4.202 4.320 0.022 0.000 0.206 30 K C 1.708 178.308 176.600 0.000 0.000 1.048 30 K CA 0.970 57.256 56.287 -0.002 0.000 0.933 30 K CB -0.021 32.477 32.500 -0.002 0.000 0.721 30 K HN 0.258 nan 8.250 nan 0.000 0.447 31 K N 0.357 120.760 120.400 0.004 0.000 2.387 31 K HA 0.129 4.462 4.320 0.022 0.000 0.198 31 K C 1.461 178.068 176.600 0.011 0.000 1.022 31 K CA 0.281 56.572 56.287 0.007 0.000 1.128 31 K CB 0.292 32.796 32.500 0.007 0.000 0.853 31 K HN 0.120 nan 8.250 nan 0.000 0.523 32 I N 1.276 121.853 120.570 0.012 0.000 2.429 32 I HA -0.129 4.054 4.170 0.022 0.000 0.247 32 I C 2.073 178.202 176.117 0.020 0.000 1.099 32 I CA 0.583 61.894 61.300 0.019 0.000 1.422 32 I CB -0.185 37.826 38.000 0.018 0.000 1.112 32 I HN 0.086 nan 8.210 nan 0.000 0.430 33 I N -0.823 119.752 120.570 0.008 0.000 2.876 33 I HA -0.049 4.134 4.170 0.022 0.000 0.264 33 I C 2.200 178.315 176.117 -0.003 0.000 1.204 33 I CA 1.146 62.445 61.300 -0.002 0.000 1.485 33 I CB -0.875 37.112 38.000 -0.021 0.000 1.103 33 I HN 0.022 nan 8.210 nan 0.000 0.446 34 K N 1.347 121.748 120.400 0.001 0.000 2.044 34 K HA -0.175 4.158 4.320 0.022 0.000 0.210 34 K C 2.059 178.665 176.600 0.010 0.000 1.049 34 K CA 2.012 58.301 56.287 0.003 0.000 0.927 34 K CB -0.085 32.418 32.500 0.005 0.000 0.713 34 K HN 0.337 nan 8.250 nan 0.000 0.443 35 I N 1.349 121.929 120.570 0.018 0.000 2.113 35 I HA -0.280 3.903 4.170 0.022 0.000 0.238 35 I C 2.415 178.555 176.117 0.037 0.000 1.070 35 I CA 1.389 62.705 61.300 0.027 0.000 1.332 35 I CB -1.401 36.618 38.000 0.032 0.000 1.044 35 I HN 0.205 nan 8.210 nan 0.000 0.402 36 L N 0.058 121.308 121.223 0.046 0.000 2.079 36 L HA -0.235 4.118 4.340 0.022 0.000 0.210 36 L C 2.752 179.647 176.870 0.042 0.000 1.081 36 L CA 1.288 56.172 54.840 0.073 0.000 0.752 36 L CB -0.610 41.500 42.059 0.085 0.000 0.896 36 L HN 0.348 nan 8.230 nan 0.000 0.433 37 Q N 0.060 119.862 119.800 0.003 0.000 2.050 37 Q HA -0.244 4.109 4.340 0.022 0.000 0.202 37 Q C 2.073 178.077 176.000 0.007 0.000 0.980 37 Q CA 1.851 57.644 55.803 -0.016 0.000 0.840 37 Q CB -0.066 28.659 28.738 -0.022 0.000 0.898 37 Q HN 0.520 nan 8.270 nan 0.000 0.424 38 N N -0.412 118.298 118.700 0.017 0.000 2.244 38 N HA -0.132 4.621 4.740 0.022 0.000 0.183 38 N C -0.490 175.040 175.510 0.033 0.000 1.016 38 N CA 0.811 53.874 53.050 0.022 0.000 0.866 38 N CB 0.383 38.883 38.487 0.020 0.000 0.980 38 N HN 0.067 nan 8.380 nan 0.000 0.430 39 D N -1.804 118.625 120.400 0.048 0.000 2.891 39 D HA 0.237 4.890 4.640 0.022 0.000 0.224 39 D C 0.527 176.889 176.300 0.103 0.000 1.321 39 D CA -0.470 53.568 54.000 0.063 0.000 0.929 39 D CB 1.324 42.154 40.800 0.049 0.000 1.551 39 D HN 0.094 nan 8.370 nan 0.000 0.574 40 G N 3.241 112.125 108.800 0.141 0.000 2.616 40 G HA2 -0.215 3.757 3.960 0.022 0.000 0.215 40 G HA3 -0.215 3.757 3.960 0.022 0.000 0.215 40 G C 0.931 175.929 174.900 0.164 0.000 1.284 40 G CA 0.909 46.167 45.100 0.262 0.000 0.823 40 G HN 0.598 nan 8.290 nan 0.000 0.569 41 K N 1.250 121.695 120.400 0.075 0.000 2.687 41 K HA 0.425 4.758 4.320 0.022 0.000 0.197 41 K C 0.853 177.461 176.600 0.014 0.000 1.018 41 K CA 0.431 56.721 56.287 0.005 0.000 1.035 41 K CB -0.322 32.172 32.500 -0.009 0.000 0.834 41 K HN 0.236 nan 8.250 nan 0.000 0.496 42 A N 2.989 125.833 122.820 0.041 0.000 2.550 42 A HA 0.057 4.389 4.320 0.022 0.000 0.263 42 A C -1.867 175.733 177.584 0.025 0.000 1.065 42 A CA -0.941 51.118 52.037 0.036 0.000 0.786 42 A CB -0.591 18.439 19.000 0.050 0.000 0.985 42 A HN 0.266 nan 8.150 nan 0.000 0.518 43 P HA -0.119 nan 4.420 nan 0.000 0.263 43 P C 1.268 178.580 177.300 0.021 0.000 1.168 43 P CA -0.275 62.833 63.100 0.012 0.000 0.759 43 P CB 0.383 32.088 31.700 0.009 0.000 0.782 44 L N 3.173 124.410 121.223 0.022 0.000 2.081 44 L HA -0.210 4.143 4.340 0.022 0.000 0.212 44 L C 2.326 179.214 176.870 0.029 0.000 1.080 44 L CA 2.007 56.868 54.840 0.035 0.000 0.754 44 L CB -0.660 41.422 42.059 0.037 0.000 0.893 44 L HN 0.503 nan 8.230 nan 0.000 0.433 45 R N 0.350 120.861 120.500 0.018 0.000 2.103 45 R HA -0.225 4.128 4.340 0.022 0.000 0.242 45 R C 2.002 178.313 176.300 0.017 0.000 1.142 45 R CA 2.025 58.133 56.100 0.015 0.000 0.960 45 R CB -0.108 30.198 30.300 0.009 0.000 0.858 45 R HN 0.456 nan 8.270 nan 0.000 0.439 46 E N -0.217 119.995 120.200 0.019 0.000 2.208 46 E HA -0.130 4.233 4.350 0.022 0.000 0.193 46 E C 1.775 178.388 176.600 0.022 0.000 0.988 46 E CA 0.743 57.154 56.400 0.019 0.000 0.828 46 E CB 0.094 29.806 29.700 0.020 0.000 0.763 46 E HN 0.391 nan 8.360 nan 0.000 0.478 47 I N 0.681 121.268 120.570 0.028 0.000 2.406 47 I HA -0.165 4.018 4.170 0.022 0.000 0.249 47 I C 2.598 178.731 176.117 0.026 0.000 1.122 47 I CA 0.813 62.130 61.300 0.030 0.000 1.431 47 I CB -1.281 36.742 38.000 0.038 0.000 1.087 47 I HN 0.064 nan 8.210 nan 0.000 0.424 48 S N 1.204 116.920 115.700 0.026 0.000 2.374 48 S HA -0.291 4.192 4.470 0.022 0.000 0.227 48 S C 2.152 176.762 174.600 0.017 0.000 1.037 48 S CA 2.048 60.261 58.200 0.022 0.000 1.024 48 S CB -0.109 63.103 63.200 0.019 0.000 0.861 48 S HN 0.460 nan 8.310 nan 0.000 0.456 49 K N 0.079 120.489 120.400 0.016 0.000 1.980 49 K HA -0.000 4.333 4.320 0.022 0.000 0.208 49 K C 2.221 178.829 176.600 0.013 0.000 1.043 49 K CA 1.299 57.594 56.287 0.013 0.000 0.938 49 K CB -0.448 32.059 32.500 0.012 0.000 0.724 49 K HN 0.388 nan 8.250 nan 0.000 0.438 50 I N 1.530 122.109 120.570 0.014 0.000 2.163 50 I HA -0.256 3.927 4.170 0.022 0.000 0.243 50 I C 2.088 178.212 176.117 0.013 0.000 1.085 50 I CA 1.914 63.222 61.300 0.013 0.000 1.347 50 I CB -0.819 37.190 38.000 0.015 0.000 1.044 50 I HN 0.340 nan 8.210 nan 0.000 0.408 51 T N -0.190 114.373 114.554 0.014 0.000 3.035 51 T HA 0.066 4.429 4.350 0.022 0.000 0.268 51 T C 1.472 176.180 174.700 0.012 0.000 1.109 51 T CA 1.371 63.479 62.100 0.013 0.000 1.119 51 T CB -0.446 68.431 68.868 0.015 0.000 0.900 51 T HN 0.733 nan 8.240 nan 0.000 0.503 52 G N 0.554 109.361 108.800 0.012 0.000 2.412 52 G HA2 -0.242 3.731 3.960 0.022 0.000 0.252 52 G HA3 -0.242 3.731 3.960 0.022 0.000 0.252 52 G C 0.006 174.913 174.900 0.011 0.000 1.038 52 G CA 0.517 45.623 45.100 0.011 0.000 0.628 52 G HN 0.527 nan 8.290 nan 0.000 0.531 53 L N 1.928 123.159 121.223 0.012 0.000 2.397 53 L HA 0.696 5.049 4.340 0.022 0.000 0.271 53 L C 1.345 178.225 176.870 0.016 0.000 1.148 53 L CA 0.314 55.162 54.840 0.013 0.000 0.825 53 L CB 0.783 42.849 42.059 0.013 0.000 1.117 53 L HN 0.692 nan 8.230 nan 0.000 0.456 54 A N 2.965 125.795 122.820 0.016 0.000 2.561 54 A HA 0.062 4.395 4.320 0.022 0.000 0.234 54 A C 1.031 178.630 177.584 0.025 0.000 1.055 54 A CA 0.203 52.250 52.037 0.018 0.000 0.756 54 A CB -0.171 18.839 19.000 0.016 0.000 0.986 54 A HN 0.884 nan 8.150 nan 0.000 0.505 55 E N 1.739 121.954 120.200 0.026 0.000 2.476 55 E HA -0.042 4.321 4.350 0.022 0.000 0.191 55 E C 1.300 177.925 176.600 0.042 0.000 1.064 55 E CA 0.697 57.119 56.400 0.038 0.000 0.866 55 E CB -0.162 29.557 29.700 0.033 0.000 0.952 55 E HN 0.735 nan 8.360 nan 0.000 0.492 56 S N 1.603 117.322 115.700 0.031 0.000 2.345 56 S HA -0.160 4.323 4.470 0.022 0.000 0.220 56 S C 2.030 176.659 174.600 0.049 0.000 1.031 56 S CA 1.407 59.626 58.200 0.032 0.000 0.996 56 S CB -0.889 62.323 63.200 0.021 0.000 0.882 56 S HN 0.370 nan 8.310 nan 0.000 0.445 57 T N -1.334 113.245 114.554 0.042 0.000 3.242 57 T HA 0.519 4.882 4.350 0.022 0.000 0.253 57 T C 0.810 175.535 174.700 0.042 0.000 0.946 57 T CA -0.582 61.544 62.100 0.042 0.000 0.944 57 T CB -0.110 68.775 68.868 0.028 0.000 1.122 57 T HN 0.250 nan 8.240 nan 0.000 0.546 58 I N 0.238 120.843 120.570 0.059 0.000 3.194 58 I HA 0.124 4.307 4.170 0.022 0.000 0.271 58 I C 2.425 178.582 176.117 0.068 0.000 1.150 58 I CA 0.467 61.800 61.300 0.055 0.000 1.440 58 I CB -0.809 37.224 38.000 0.055 0.000 1.276 58 I HN 0.496 nan 8.210 nan 0.000 0.457 59 H N 1.780 120.858 119.070 0.015 0.000 2.389 59 H HA -0.116 4.453 4.556 0.022 0.000 0.299 59 H C 1.674 177.012 175.328 0.016 0.000 1.081 59 H CA 1.326 57.383 56.048 0.014 0.000 1.345 59 H CB 0.251 30.017 29.762 0.007 0.000 1.393 59 H HN 0.268 nan 8.280 nan 0.000 0.520 60 E N 0.523 120.794 120.200 0.119 0.000 2.501 60 E HA -0.147 4.216 4.350 0.022 0.000 0.203 60 E C 1.317 177.915 176.600 -0.002 0.000 1.072 60 E CA 0.389 56.825 56.400 0.060 0.000 0.885 60 E CB 0.132 29.874 29.700 0.069 0.000 0.813 60 E HN 0.438 nan 8.360 nan 0.000 0.556 61 R N -0.528 119.957 120.500 -0.025 0.000 2.287 61 R HA 0.075 4.427 4.340 0.022 0.000 0.197 61 R C 2.151 178.414 176.300 -0.061 0.000 0.900 61 R CA -0.046 56.036 56.100 -0.029 0.000 1.052 61 R CB -0.372 29.925 30.300 -0.006 0.000 1.117 61 R HN 0.149 nan 8.270 nan 0.000 0.568 62 I N 2.173 122.666 120.570 -0.128 0.000 2.286 62 I HA -0.233 3.950 4.170 0.022 0.000 0.248 62 I C 2.051 178.092 176.117 -0.127 0.000 1.115 62 I CA 1.550 62.767 61.300 -0.139 0.000 1.392 62 I CB 0.036 37.892 38.000 -0.240 0.000 1.065 62 I HN 0.004 nan 8.210 nan 0.000 0.418 63 R N -0.086 120.307 120.500 -0.177 0.000 2.148 63 R HA -0.158 4.195 4.340 0.022 0.000 0.227 63 R C 2.241 178.516 176.300 -0.042 0.000 1.103 63 R CA 1.219 57.261 56.100 -0.096 0.000 0.983 63 R CB -0.458 29.794 30.300 -0.081 0.000 0.874 63 R HN 0.306 nan 8.270 nan 0.000 0.451 64 K N 0.851 121.227 120.400 -0.039 0.000 2.228 64 K HA 0.016 4.349 4.320 0.022 0.000 0.202 64 K C 1.683 178.276 176.600 -0.013 0.000 1.051 64 K CA 0.675 56.951 56.287 -0.019 0.000 0.960 64 K CB 0.268 32.758 32.500 -0.016 0.000 0.743 64 K HN 0.121 nan 8.250 nan 0.000 0.458 65 L N -1.031 120.184 121.223 -0.013 0.000 2.388 65 L HA 0.158 4.511 4.340 0.022 0.000 0.209 65 L C 2.386 179.253 176.870 -0.005 0.000 1.061 65 L CA 0.125 54.960 54.840 -0.009 0.000 0.834 65 L CB -0.157 41.896 42.059 -0.009 0.000 1.029 65 L HN -0.016 nan 8.230 nan 0.000 0.473 66 R N 0.489 120.995 120.500 0.010 0.000 2.115 66 R HA -0.112 4.241 4.340 0.022 0.000 0.230 66 R C 1.864 178.176 176.300 0.019 0.000 1.111 66 R CA 1.195 57.315 56.100 0.033 0.000 0.976 66 R CB 0.179 30.521 30.300 0.070 0.000 0.870 66 R HN 0.325 nan 8.270 nan 0.000 0.445 67 E N -0.658 119.547 120.200 0.008 0.000 2.400 67 E HA -0.011 4.352 4.350 0.022 0.000 0.195 67 E C 1.175 177.776 176.600 0.002 0.000 1.012 67 E CA 0.606 57.010 56.400 0.006 0.000 0.875 67 E CB 0.655 30.358 29.700 0.005 0.000 0.859 67 E HN 0.350 nan 8.360 nan 0.000 0.498 68 S N -0.570 115.128 115.700 -0.003 0.000 2.603 68 S HA 0.142 4.625 4.470 0.022 0.000 0.220 68 S C 1.595 176.191 174.600 -0.007 0.000 0.967 68 S CA 0.407 58.605 58.200 -0.005 0.000 0.920 68 S CB 0.343 63.539 63.200 -0.007 0.000 0.773 68 S HN 0.315 nan 8.310 nan 0.000 0.529 69 G N 0.733 109.528 108.800 -0.008 0.000 2.162 69 G HA2 -0.307 3.666 3.960 0.022 0.000 0.260 69 G HA3 -0.307 3.666 3.960 0.022 0.000 0.260 69 G C 0.691 175.577 174.900 -0.023 0.000 0.976 69 G CA 0.303 45.396 45.100 -0.013 0.000 0.655 69 G HN 0.486 nan 8.290 nan 0.000 0.533 70 V N 0.636 120.534 119.914 -0.026 0.000 2.427 70 V HA 0.040 4.173 4.120 0.022 0.000 0.248 70 V C 1.619 177.676 176.094 -0.061 0.000 1.051 70 V CA 1.426 63.705 62.300 -0.035 0.000 1.048 70 V CB -0.171 31.634 31.823 -0.029 0.000 0.666 70 V HN 0.448 nan 8.190 nan 0.000 0.456 71 I N 1.148 121.673 120.570 -0.075 0.000 2.281 71 I HA 0.172 4.355 4.170 0.022 0.000 0.293 71 I C 1.272 177.320 176.117 -0.114 0.000 1.085 71 I CA 0.218 61.432 61.300 -0.142 0.000 1.257 71 I CB 0.655 38.538 38.000 -0.194 0.000 1.430 71 I HN 0.215 nan 8.210 nan 0.000 0.489 72 K N 5.692 126.027 120.400 -0.107 0.000 2.211 72 K HA -0.110 4.223 4.320 0.022 0.000 0.203 72 K C 0.120 176.683 176.600 -0.061 0.000 1.050 72 K CA 1.195 57.442 56.287 -0.067 0.000 0.945 72 K CB 0.493 32.961 32.500 -0.054 0.000 0.732 72 K HN 0.715 nan 8.250 nan 0.000 0.451 73 K N -2.764 117.567 120.400 -0.115 0.000 2.999 73 K HA 0.197 4.530 4.320 0.022 0.000 0.295 73 K C -1.404 175.083 176.600 -0.188 0.000 1.082 73 K CA -0.834 55.413 56.287 -0.065 0.000 0.816 73 K CB 0.266 32.762 32.500 -0.006 0.000 1.492 73 K HN -0.209 nan 8.250 nan 0.000 0.362 74 F N 0.506 120.456 119.950 -0.000 0.000 2.477 74 F HA 0.600 5.141 4.527 0.024 0.000 0.335 74 F C -0.198 175.603 175.800 0.002 0.000 1.130 74 F CA -0.234 57.767 58.000 0.002 0.000 0.948 74 F CB 2.633 41.634 39.000 0.003 0.000 1.154 74 F HN 0.589 nan 8.300 nan 0.000 0.439 75 T N 2.374 117.028 114.554 0.166 0.000 2.883 75 T HA 0.782 5.145 4.350 0.022 0.000 0.301 75 T C -1.454 173.298 174.700 0.087 0.000 1.158 75 T CA -0.611 61.549 62.100 0.100 0.000 1.007 75 T CB 1.379 70.275 68.868 0.046 0.000 1.186 75 T HN 0.650 nan 8.240 nan 0.000 0.499 76 A N 3.430 126.287 122.820 0.062 0.000 2.249 76 A HA 0.689 5.022 4.320 0.022 0.000 0.314 76 A C -0.531 177.072 177.584 0.031 0.000 1.290 76 A CA -0.478 51.587 52.037 0.047 0.000 0.893 76 A CB -0.204 18.820 19.000 0.041 0.000 1.165 76 A HN 0.668 nan 8.150 nan 0.000 0.530 77 I N 4.027 124.614 120.570 0.027 0.000 2.396 77 I HA 0.147 4.330 4.170 0.022 0.000 0.289 77 I C 0.224 176.352 176.117 0.017 0.000 1.056 77 I CA 0.235 61.545 61.300 0.017 0.000 1.365 77 I CB 0.352 38.360 38.000 0.014 0.000 1.407 77 I HN 0.418 nan 8.210 nan 0.000 0.509 78 I N 4.503 125.082 120.570 0.014 0.000 2.664 78 I HA 0.200 4.383 4.170 0.022 0.000 0.308 78 I C 0.326 176.454 176.117 0.019 0.000 0.984 78 I CA -0.514 60.797 61.300 0.019 0.000 1.213 78 I CB 1.315 39.329 38.000 0.024 0.000 1.379 78 I HN 0.529 nan 8.210 nan 0.000 0.501 79 D N 5.595 126.011 120.400 0.025 0.000 2.325 79 D HA 0.169 4.822 4.640 0.022 0.000 0.251 79 D C -1.793 174.534 176.300 0.046 0.000 1.196 79 D CA -1.530 52.486 54.000 0.027 0.000 0.866 79 D CB 1.992 42.807 40.800 0.024 0.000 1.101 79 D HN 0.152 nan 8.370 nan 0.000 0.476 80 P HA -0.125 nan 4.420 nan 0.000 0.217 80 P C 0.783 178.162 177.300 0.133 0.000 1.148 80 P CA 1.073 64.229 63.100 0.093 0.000 0.828 80 P CB 0.345 32.080 31.700 0.058 0.000 0.783 81 E N -0.487 119.757 120.200 0.073 0.000 2.152 81 E HA -0.067 4.296 4.350 0.022 0.000 0.192 81 E C 2.072 178.691 176.600 0.033 0.000 0.983 81 E CA 0.871 57.300 56.400 0.047 0.000 0.818 81 E CB -0.474 29.241 29.700 0.025 0.000 0.758 81 E HN 0.176 nan 8.360 nan 0.000 0.467 82 A N 1.295 124.139 122.820 0.040 0.000 1.978 82 A HA -0.133 4.200 4.320 0.022 0.000 0.220 82 A C 2.040 179.643 177.584 0.032 0.000 1.170 82 A CA 1.009 53.065 52.037 0.030 0.000 0.636 82 A CB -0.398 18.622 19.000 0.033 0.000 0.810 82 A HN 0.155 nan 8.150 nan 0.000 0.448 83 L N -1.866 119.399 121.223 0.071 0.000 2.592 83 L HA 0.265 4.618 4.340 0.022 0.000 0.227 83 L C 1.614 178.425 176.870 -0.099 0.000 1.127 83 L CA 0.506 55.390 54.840 0.074 0.000 0.884 83 L CB -0.125 42.089 42.059 0.259 0.000 1.065 83 L HN 0.563 nan 8.230 nan 0.000 0.457 84 G N -0.793 107.944 108.800 -0.105 0.000 2.176 84 G HA2 -0.310 3.663 3.960 0.022 0.000 0.232 84 G HA3 -0.310 3.663 3.960 0.022 0.000 0.232 84 G C -0.026 174.713 174.900 -0.268 0.000 0.986 84 G CA -0.472 44.495 45.100 -0.221 0.000 0.643 84 G HN 0.319 nan 8.290 nan 0.000 0.522 85 Y N 2.402 122.702 120.300 0.000 0.000 2.632 85 Y HA 0.409 4.973 4.550 0.023 0.000 0.336 85 Y C 1.794 177.687 175.900 -0.012 0.000 1.237 85 Y CA 0.236 58.333 58.100 -0.005 0.000 1.595 85 Y CB 0.724 39.177 38.460 -0.012 0.000 1.508 85 Y HN 0.290 nan 8.280 nan 0.000 0.480 86 S N 0.739 116.483 115.700 0.074 0.000 2.593 86 S HA 0.101 4.584 4.470 0.022 0.000 0.217 86 S C 0.339 174.965 174.600 0.043 0.000 0.966 86 S CA -0.371 57.855 58.200 0.043 0.000 0.914 86 S CB -0.014 63.192 63.200 0.011 0.000 0.776 86 S HN 0.556 nan 8.310 nan 0.000 0.523 87 M N 2.054 121.694 119.600 0.067 0.000 2.336 87 M HA 0.741 5.234 4.480 0.022 0.000 0.342 87 M C -1.400 174.909 176.300 0.016 0.000 1.128 87 M CA -1.119 54.206 55.300 0.042 0.000 1.016 87 M CB 1.721 34.352 32.600 0.052 0.000 1.665 87 M HN 0.226 nan 8.290 nan 0.000 0.445 88 L N 4.821 126.028 121.223 -0.027 0.000 2.470 88 L HA 0.976 5.329 4.340 0.022 0.000 0.268 88 L C -1.952 174.847 176.870 -0.118 0.000 0.964 88 L CA -0.040 54.741 54.840 -0.099 0.000 0.839 88 L CB 1.752 43.749 42.059 -0.104 0.000 1.276 88 L HN 0.898 nan 8.230 nan 0.000 0.403 89 A N 3.920 126.625 122.820 -0.190 0.000 2.475 89 A HA 0.822 5.155 4.320 0.022 0.000 0.301 89 A C -1.686 175.734 177.584 -0.274 0.000 1.059 89 A CA -0.402 51.551 52.037 -0.139 0.000 0.710 89 A CB 0.983 19.949 19.000 -0.057 0.000 1.288 89 A HN 0.523 nan 8.150 nan 0.000 0.408 90 F N 1.017 120.954 119.950 -0.020 0.000 2.420 90 F HA 0.580 5.112 4.527 0.010 0.000 0.342 90 F C 0.194 175.973 175.800 -0.036 0.000 1.113 90 F CA -0.165 57.822 58.000 -0.022 0.000 1.059 90 F CB 1.628 40.620 39.000 -0.013 0.000 1.128 90 F HN 0.309 nan 8.300 nan 0.000 0.475 91 I N 5.051 125.696 120.570 0.125 0.000 2.362 91 I HA 0.318 4.501 4.170 0.022 0.000 0.289 91 I C -0.865 175.264 176.117 0.021 0.000 0.994 91 I CA -0.564 60.760 61.300 0.041 0.000 1.158 91 I CB 1.298 39.293 38.000 -0.007 0.000 1.315 91 I HN 0.340 nan 8.210 nan 0.000 0.451 92 L N 7.093 128.264 121.223 -0.086 0.000 2.282 92 L HA 0.605 4.958 4.340 0.022 0.000 0.288 92 L C -0.479 176.299 176.870 -0.154 0.000 1.033 92 L CA -0.831 53.889 54.840 -0.201 0.000 0.807 92 L CB 1.434 43.144 42.059 -0.582 0.000 1.209 92 L HN 0.275 nan 8.230 nan 0.000 0.423 93 V N 2.941 122.870 119.914 0.025 0.000 2.715 93 V HA 0.405 4.538 4.120 0.022 0.000 0.310 93 V C -0.153 176.025 176.094 0.140 0.000 1.054 93 V CA -0.902 61.441 62.300 0.071 0.000 0.928 93 V CB 2.240 34.074 31.823 0.019 0.000 1.007 93 V HN 0.636 nan 8.190 nan 0.000 0.437 94 K N 2.385 122.857 120.400 0.120 0.000 2.235 94 K HA 0.762 5.095 4.320 0.022 0.000 0.266 94 K C -1.263 175.304 176.600 -0.055 0.000 0.980 94 K CA -0.355 55.962 56.287 0.050 0.000 0.849 94 K CB 1.894 34.444 32.500 0.083 0.000 1.098 94 K HN 0.493 nan 8.250 nan 0.000 0.445 95 V N 2.523 122.328 119.914 -0.181 0.000 2.735 95 V HA 0.301 4.434 4.120 0.022 0.000 0.310 95 V C -0.283 175.680 176.094 -0.219 0.000 1.061 95 V CA -1.194 60.952 62.300 -0.256 0.000 0.913 95 V CB 1.842 33.371 31.823 -0.490 0.000 1.005 95 V HN 0.649 nan 8.190 nan 0.000 0.428 96 K N 2.678 123.019 120.400 -0.098 0.000 2.436 96 K HA 0.308 4.641 4.320 0.022 0.000 0.282 96 K C 0.560 177.207 176.600 0.078 0.000 1.044 96 K CA 0.058 56.342 56.287 -0.005 0.000 1.028 96 K CB 0.442 32.951 32.500 0.015 0.000 0.919 96 K HN 0.990 nan 8.250 nan 0.000 0.474 97 A N 3.712 126.633 122.820 0.168 0.000 2.558 97 A HA 0.169 4.502 4.320 0.022 0.000 0.262 97 A C 1.204 178.934 177.584 0.244 0.000 1.049 97 A CA 1.115 53.353 52.037 0.335 0.000 0.804 97 A CB -0.768 18.347 19.000 0.192 0.000 0.957 97 A HN 1.084 nan 8.150 nan 0.000 0.520 98 G N 2.151 111.151 108.800 0.333 0.000 2.284 98 G HA2 -0.163 3.810 3.960 0.022 0.000 0.201 98 G HA3 -0.163 3.810 3.960 0.022 0.000 0.201 98 G C 0.943 175.965 174.900 0.203 0.000 0.998 98 G CA 0.341 45.550 45.100 0.183 0.000 0.651 98 G HN 0.594 nan 8.290 nan 0.000 0.489 99 K N 0.037 120.580 120.400 0.239 0.000 2.361 99 K HA 0.278 4.611 4.320 0.022 0.000 0.194 99 K C 1.782 178.480 176.600 0.164 0.000 1.032 99 K CA 0.152 56.522 56.287 0.139 0.000 1.048 99 K CB -0.061 32.472 32.500 0.055 0.000 0.842 99 K HN 0.438 nan 8.250 nan 0.000 0.526 100 Y N 2.029 122.347 120.300 0.029 0.000 2.029 100 Y HA -0.381 4.182 4.550 0.020 0.000 0.269 100 Y C 2.738 178.655 175.900 0.028 0.000 1.201 100 Y CA 2.202 60.322 58.100 0.033 0.000 1.115 100 Y CB -1.328 37.151 38.460 0.033 0.000 0.945 100 Y HN 0.161 nan 8.280 nan 0.000 0.497 101 S N -0.664 115.160 115.700 0.205 0.000 2.382 101 S HA -0.200 4.283 4.470 0.022 0.000 0.228 101 S C 1.773 176.421 174.600 0.079 0.000 1.027 101 S CA 1.471 59.738 58.200 0.112 0.000 0.991 101 S CB -0.500 62.747 63.200 0.078 0.000 0.823 101 S HN 0.604 nan 8.310 nan 0.000 0.469 102 E N 0.669 120.916 120.200 0.078 0.000 2.107 102 E HA -0.002 4.361 4.350 0.022 0.000 0.191 102 E C 2.121 178.752 176.600 0.051 0.000 0.982 102 E CA 0.920 57.354 56.400 0.056 0.000 0.809 102 E CB -0.243 29.488 29.700 0.052 0.000 0.756 102 E HN 0.349 nan 8.360 nan 0.000 0.459 103 V N 1.235 121.179 119.914 0.049 0.000 2.343 103 V HA -0.290 3.843 4.120 0.022 0.000 0.247 103 V C 2.264 178.386 176.094 0.046 0.000 1.051 103 V CA 1.934 64.257 62.300 0.037 0.000 1.036 103 V CB -0.579 31.246 31.823 0.004 0.000 0.654 103 V HN 0.342 nan 8.190 nan 0.000 0.451 104 A N -0.605 122.245 122.820 0.049 0.000 1.933 104 A HA -0.191 4.142 4.320 0.022 0.000 0.218 104 A C 2.459 180.066 177.584 0.040 0.000 1.175 104 A CA 2.135 54.196 52.037 0.041 0.000 0.628 104 A CB -0.599 18.427 19.000 0.043 0.000 0.814 104 A HN 0.535 nan 8.150 nan 0.000 0.444 105 S N 0.474 116.199 115.700 0.041 0.000 2.368 105 S HA -0.163 4.319 4.470 0.022 0.000 0.225 105 S C 1.980 176.606 174.600 0.045 0.000 1.030 105 S CA 1.256 59.476 58.200 0.034 0.000 0.999 105 S CB -0.441 62.778 63.200 0.030 0.000 0.844 105 S HN 0.714 nan 8.310 nan 0.000 0.459 106 N N 1.248 119.988 118.700 0.066 0.000 2.396 106 N HA 0.059 4.812 4.740 0.022 0.000 0.180 106 N C 1.421 177.046 175.510 0.192 0.000 1.028 106 N CA 0.701 53.814 53.050 0.104 0.000 0.893 106 N CB -0.196 38.353 38.487 0.104 0.000 0.967 106 N HN 0.376 nan 8.380 nan 0.000 0.440 107 L N -0.157 121.157 121.223 0.151 0.000 2.168 107 L HA 0.144 4.497 4.340 0.022 0.000 0.203 107 L C 2.198 179.173 176.870 0.175 0.000 1.078 107 L CA 0.653 55.605 54.840 0.187 0.000 0.780 107 L CB -0.427 41.674 42.059 0.069 0.000 0.939 107 L HN 0.046 nan 8.230 nan 0.000 0.451 108 A N -0.421 122.444 122.820 0.075 0.000 2.125 108 A HA -0.154 4.179 4.320 0.022 0.000 0.219 108 A C 1.998 179.595 177.584 0.020 0.000 1.156 108 A CA 1.167 53.219 52.037 0.025 0.000 0.671 108 A CB -0.222 18.773 19.000 -0.008 0.000 0.794 108 A HN 0.142 nan 8.150 nan 0.000 0.459 109 K N -0.885 119.526 120.400 0.019 0.000 2.432 109 K HA 0.049 4.382 4.320 0.022 0.000 0.196 109 K C -0.678 175.818 176.600 -0.173 0.000 1.038 109 K CA 0.287 56.517 56.287 -0.094 0.000 0.986 109 K CB -0.268 32.137 32.500 -0.159 0.000 0.782 109 K HN 0.611 nan 8.250 nan 0.000 0.485 110 Y N 0.966 121.268 120.300 0.002 0.000 2.313 110 Y HA 0.123 4.685 4.550 0.020 0.000 0.332 110 Y C -1.327 174.545 175.900 -0.047 0.000 1.071 110 Y CA -2.242 55.867 58.100 0.015 0.000 1.169 110 Y CB 1.059 39.538 38.460 0.030 0.000 1.192 110 Y HN -0.051 nan 8.280 nan 0.000 0.487 111 P HA -0.079 nan 4.420 nan 0.000 0.218 111 P C 0.725 177.982 177.300 -0.072 0.000 1.152 111 P CA 1.179 64.287 63.100 0.014 0.000 0.826 111 P CB 0.477 32.196 31.700 0.032 0.000 0.790 112 E N 0.022 120.174 120.200 -0.080 0.000 2.160 112 E HA -0.094 4.269 4.350 0.022 0.000 0.195 112 E C 0.704 177.094 176.600 -0.351 0.000 0.991 112 E CA 0.583 56.819 56.400 -0.273 0.000 0.810 112 E CB -0.870 28.631 29.700 -0.331 0.000 0.742 112 E HN 0.318 nan 8.360 nan 0.000 0.466 113 I N 0.909 121.297 120.570 -0.303 0.000 2.436 113 I HA -0.045 4.138 4.170 0.022 0.000 0.289 113 I C 0.988 177.005 176.117 -0.167 0.000 1.083 113 I CA 0.022 61.175 61.300 -0.245 0.000 1.372 113 I CB 1.165 39.054 38.000 -0.185 0.000 1.408 113 I HN -0.077 nan 8.210 nan 0.000 0.516 114 V N 5.912 125.721 119.914 -0.175 0.000 3.523 114 V HA 0.213 4.345 4.120 0.022 0.000 0.255 114 V C 0.446 176.469 176.094 -0.119 0.000 1.226 114 V CA 0.954 63.169 62.300 -0.141 0.000 1.092 114 V CB 0.188 31.918 31.823 -0.155 0.000 0.817 114 V HN 0.758 nan 8.190 nan 0.000 0.458 115 E N -0.897 119.230 120.200 -0.122 0.000 2.308 115 E HA 0.588 4.951 4.350 0.022 0.000 0.275 115 E C -1.688 174.790 176.600 -0.203 0.000 0.890 115 E CA -0.289 56.015 56.400 -0.161 0.000 0.754 115 E CB 2.882 32.626 29.700 0.073 0.000 1.207 115 E HN -0.019 nan 8.360 nan 0.000 0.426 116 V N 3.450 123.101 119.914 -0.439 0.000 2.509 116 V HA 0.374 4.507 4.120 0.022 0.000 0.289 116 V C -1.520 174.338 176.094 -0.393 0.000 1.026 116 V CA -0.836 61.305 62.300 -0.265 0.000 0.872 116 V CB 0.384 32.126 31.823 -0.135 0.000 1.017 116 V HN 0.582 nan 8.190 nan 0.000 0.436 117 Y N 1.359 121.692 120.300 0.054 0.000 2.485 117 Y HA 0.594 5.155 4.550 0.018 0.000 0.345 117 Y C 0.273 176.224 175.900 0.085 0.000 0.998 117 Y CA -0.873 57.264 58.100 0.063 0.000 1.059 117 Y CB 1.941 40.436 38.460 0.059 0.000 1.234 117 Y HN 0.571 nan 8.280 nan 0.000 0.461 118 E N 1.851 122.204 120.200 0.254 0.000 2.174 118 E HA 0.452 4.814 4.350 0.022 0.000 0.282 118 E C -0.897 175.824 176.600 0.202 0.000 0.992 118 E CA -0.418 56.126 56.400 0.240 0.000 0.803 118 E CB 0.877 30.704 29.700 0.212 0.000 1.090 118 E HN 0.755 nan 8.360 nan 0.000 0.396 119 T N 0.281 114.955 114.554 0.200 0.000 2.901 119 T HA 0.517 4.880 4.350 0.022 0.000 0.293 119 T C 0.217 174.991 174.700 0.123 0.000 1.084 119 T CA -0.881 61.300 62.100 0.134 0.000 1.008 119 T CB 1.566 70.501 68.868 0.111 0.000 1.170 119 T HN 0.405 nan 8.240 nan 0.000 0.509 120 T N -1.744 112.853 114.554 0.071 0.000 2.897 120 T HA 0.786 5.149 4.350 0.022 0.000 0.278 120 T C 0.842 175.567 174.700 0.042 0.000 0.981 120 T CA 0.312 62.444 62.100 0.053 0.000 0.973 120 T CB 0.638 69.520 68.868 0.022 0.000 1.092 120 T HN 2.244 nan 8.240 nan 0.000 0.543 121 G N 0.714 109.525 108.800 0.018 0.000 2.500 121 G HA2 -0.129 3.844 3.960 0.022 0.000 0.209 121 G HA3 -0.129 3.844 3.960 0.022 0.000 0.209 121 G C 0.029 174.901 174.900 -0.046 0.000 1.283 121 G CA 0.080 45.175 45.100 -0.007 0.000 0.960 121 G HN 0.682 nan 8.290 nan 0.000 0.528 122 D N -0.267 120.069 120.400 -0.107 0.000 2.350 122 D HA 0.080 4.733 4.640 0.022 0.000 0.216 122 D C 0.395 176.323 176.300 -0.621 0.000 0.968 122 D CA 1.586 55.385 54.000 -0.335 0.000 0.894 122 D CB 0.021 40.587 40.800 -0.390 0.000 0.909 122 D HN 0.331 nan 8.370 nan 0.000 0.520 123 Y N -0.450 119.840 120.300 -0.017 0.000 2.576 123 Y HA 0.189 4.753 4.550 0.022 0.000 0.346 123 Y C 0.900 176.812 175.900 0.022 0.000 1.018 123 Y CA -1.088 57.008 58.100 -0.006 0.000 1.050 123 Y CB 1.536 39.987 38.460 -0.014 0.000 1.280 123 Y HN -0.345 nan 8.280 nan 0.000 0.474 124 D N 0.727 121.224 120.400 0.162 0.000 2.301 124 D HA 0.115 4.768 4.640 0.022 0.000 0.206 124 D C -0.030 176.364 176.300 0.156 0.000 0.979 124 D CA 1.296 55.375 54.000 0.132 0.000 0.874 124 D CB 0.524 41.270 40.800 -0.090 0.000 0.968 124 D HN 0.439 nan 8.370 nan 0.000 0.510 125 M N 0.164 119.840 119.600 0.125 0.000 2.531 125 M HA 0.371 4.864 4.480 0.022 0.000 0.286 125 M C -1.393 174.986 176.300 0.132 0.000 1.232 125 M CA -0.822 54.557 55.300 0.131 0.000 0.877 125 M CB 3.781 36.425 32.600 0.074 0.000 1.726 125 M HN -0.438 nan 8.290 nan 0.000 0.463 126 V N 2.499 122.520 119.914 0.178 0.000 2.444 126 V HA 0.583 4.716 4.120 0.022 0.000 0.294 126 V C -0.718 175.521 176.094 0.242 0.000 1.022 126 V CA -0.741 61.680 62.300 0.202 0.000 0.850 126 V CB 1.896 33.846 31.823 0.211 0.000 0.992 126 V HN 0.644 nan 8.190 nan 0.000 0.426 127 V N 4.607 124.624 119.914 0.172 0.000 2.448 127 V HA 0.485 4.618 4.120 0.022 0.000 0.295 127 V C -0.123 176.004 176.094 0.055 0.000 1.025 127 V CA -0.892 61.462 62.300 0.089 0.000 0.859 127 V CB 1.965 33.789 31.823 0.002 0.000 0.988 127 V HN 0.872 nan 8.190 nan 0.000 0.431 128 K N 4.107 124.493 120.400 -0.024 0.000 2.213 128 K HA 0.685 5.018 4.320 0.022 0.000 0.270 128 K C -1.324 175.122 176.600 -0.257 0.000 1.002 128 K CA -0.450 55.694 56.287 -0.238 0.000 0.868 128 K CB 1.268 33.640 32.500 -0.212 0.000 1.093 128 K HN 0.548 nan 8.250 nan 0.000 0.454 129 I N 3.399 123.784 120.570 -0.310 0.000 2.545 129 I HA 0.405 4.588 4.170 0.022 0.000 0.292 129 I C -1.293 174.664 176.117 -0.266 0.000 1.040 129 I CA -0.715 60.405 61.300 -0.300 0.000 1.068 129 I CB 1.793 39.610 38.000 -0.306 0.000 1.251 129 I HN 0.561 nan 8.210 nan 0.000 0.424 130 R N 3.767 124.104 120.500 -0.271 0.000 2.338 130 R HA 0.779 5.132 4.340 0.022 0.000 0.317 130 R C -0.630 175.634 176.300 -0.059 0.000 0.968 130 R CA -0.398 55.583 56.100 -0.198 0.000 0.849 130 R CB 1.567 31.638 30.300 -0.382 0.000 1.128 130 R HN 0.775 nan 8.270 nan 0.000 0.448 131 T N -1.777 112.866 114.554 0.148 0.000 2.865 131 T HA 0.422 4.785 4.350 0.022 0.000 0.294 131 T C 0.498 175.390 174.700 0.320 0.000 1.119 131 T CA -0.939 61.360 62.100 0.332 0.000 1.007 131 T CB 1.922 70.932 68.868 0.237 0.000 1.225 131 T HN 0.391 nan 8.240 nan 0.000 0.515 132 K N 0.277 120.775 120.400 0.163 0.000 2.044 132 K HA 0.191 4.524 4.320 0.022 0.000 0.204 132 K C 0.995 177.602 176.600 0.012 0.000 1.045 132 K CA 0.696 56.966 56.287 -0.027 0.000 0.951 132 K CB -0.057 32.340 32.500 -0.171 0.000 0.738 132 K HN 0.544 nan 8.250 nan 0.000 0.443 133 N N -1.355 117.362 118.700 0.029 0.000 2.619 133 N HA 0.061 4.814 4.740 0.022 0.000 0.294 133 N C 0.318 175.851 175.510 0.039 0.000 1.279 133 N CA -0.288 52.774 53.050 0.021 0.000 0.867 133 N CB 1.663 40.152 38.487 0.003 0.000 1.329 133 N HN -0.066 nan 8.380 nan 0.000 0.557 134 S N -0.974 114.740 115.700 0.023 0.000 2.501 134 S HA -0.035 4.448 4.470 0.022 0.000 0.220 134 S C 1.348 175.957 174.600 0.016 0.000 0.997 134 S CA 0.287 58.501 58.200 0.023 0.000 0.919 134 S CB -0.004 63.202 63.200 0.011 0.000 0.778 134 S HN 0.643 nan 8.310 nan 0.000 0.523 135 E N 1.405 121.609 120.200 0.006 0.000 2.204 135 E HA -0.175 4.188 4.350 0.022 0.000 0.195 135 E C 1.921 178.516 176.600 -0.009 0.000 0.990 135 E CA 1.043 57.439 56.400 -0.006 0.000 0.821 135 E CB -0.006 29.686 29.700 -0.014 0.000 0.750 135 E HN 0.686 nan 8.360 nan 0.000 0.477 136 E N -0.023 120.189 120.200 0.020 0.000 2.042 136 E HA -0.135 4.228 4.350 0.022 0.000 0.189 136 E C 2.169 178.839 176.600 0.116 0.000 0.974 136 E CA 0.408 56.834 56.400 0.043 0.000 0.806 136 E CB -0.085 29.691 29.700 0.126 0.000 0.769 136 E HN 0.165 nan 8.360 nan 0.000 0.451 137 L N 2.330 123.640 121.223 0.146 0.000 2.034 137 L HA -0.310 4.043 4.340 0.022 0.000 0.217 137 L C 2.021 178.946 176.870 0.092 0.000 1.077 137 L CA 2.294 57.219 54.840 0.141 0.000 0.769 137 L CB -0.853 41.247 42.059 0.068 0.000 0.890 137 L HN 0.124 nan 8.230 nan 0.000 0.435 138 N N -0.456 118.266 118.700 0.037 0.000 2.036 138 N HA -0.268 4.485 4.740 0.022 0.000 0.195 138 N C 1.635 177.136 175.510 -0.014 0.000 1.037 138 N CA 2.385 55.439 53.050 0.006 0.000 0.855 138 N CB -0.385 38.097 38.487 -0.009 0.000 1.033 138 N HN 0.587 nan 8.380 nan 0.000 0.423 139 N N -1.398 117.268 118.700 -0.058 0.000 2.094 139 N HA -0.169 4.584 4.740 0.022 0.000 0.191 139 N C 1.492 176.894 175.510 -0.180 0.000 1.023 139 N CA 1.362 54.325 53.050 -0.146 0.000 0.857 139 N CB -0.275 38.070 38.487 -0.237 0.000 1.013 139 N HN 0.240 nan 8.380 nan 0.000 0.426 140 F N 1.207 121.105 119.950 -0.086 0.000 2.084 140 F HA -0.071 4.471 4.527 0.025 0.000 0.296 140 F C 2.234 177.950 175.800 -0.139 0.000 1.111 140 F CA 0.628 58.534 58.000 -0.156 0.000 1.224 140 F CB -0.342 38.558 39.000 -0.167 0.000 0.991 140 F HN -0.035 nan 8.300 nan 0.000 0.471 141 L N -0.157 121.126 121.223 0.100 0.000 2.197 141 L HA -0.296 4.057 4.340 0.022 0.000 0.215 141 L C 1.866 178.740 176.870 0.007 0.000 1.095 141 L CA 1.112 55.971 54.840 0.031 0.000 0.764 141 L CB -0.496 41.572 42.059 0.016 0.000 0.897 141 L HN 0.164 nan 8.230 nan 0.000 0.436 142 D N -0.441 119.954 120.400 -0.007 0.000 2.110 142 D HA -0.101 4.552 4.640 0.022 0.000 0.202 142 D C 2.342 178.632 176.300 -0.017 0.000 0.975 142 D CA 0.966 54.955 54.000 -0.019 0.000 0.839 142 D CB -0.133 40.647 40.800 -0.034 0.000 0.996 142 D HN 0.190 nan 8.370 nan 0.000 0.464 143 L N 0.712 121.914 121.223 -0.034 0.000 1.990 143 L HA -0.213 4.140 4.340 0.022 0.000 0.213 143 L C 2.578 179.448 176.870 -0.000 0.000 1.072 143 L CA 1.024 55.852 54.840 -0.020 0.000 0.755 143 L CB -0.496 41.524 42.059 -0.065 0.000 0.889 143 L HN 0.057 nan 8.230 nan 0.000 0.432 144 I N -0.187 120.374 120.570 -0.015 0.000 2.208 144 I HA -0.234 3.949 4.170 0.022 0.000 0.245 144 I C 2.678 178.798 176.117 0.006 0.000 1.097 144 I CA 1.447 62.744 61.300 -0.006 0.000 1.363 144 I CB -1.068 36.923 38.000 -0.016 0.000 1.051 144 I HN 0.318 nan 8.210 nan 0.000 0.413 145 G N 0.008 108.810 108.800 0.004 0.000 2.475 145 G HA2 -0.246 3.727 3.960 0.022 0.000 0.220 145 G HA3 -0.246 3.727 3.960 0.022 0.000 0.220 145 G C 1.672 176.578 174.900 0.011 0.000 1.125 145 G CA 1.201 46.305 45.100 0.006 0.000 0.755 145 G HN 0.413 nan 8.290 nan 0.000 0.565 146 S N -0.015 115.693 115.700 0.014 0.000 2.548 146 S HA 0.264 4.746 4.470 0.022 0.000 0.215 146 S C 0.826 175.442 174.600 0.026 0.000 0.976 146 S CA -0.454 57.758 58.200 0.019 0.000 0.908 146 S CB 0.102 63.314 63.200 0.020 0.000 0.781 146 S HN 0.309 nan 8.310 nan 0.000 0.519 147 I N 4.504 125.092 120.570 0.030 0.000 2.505 147 I HA 0.108 4.291 4.170 0.022 0.000 0.287 147 I C -2.194 173.938 176.117 0.024 0.000 1.104 147 I CA -2.016 59.305 61.300 0.035 0.000 1.387 147 I CB 0.276 38.301 38.000 0.041 0.000 1.404 147 I HN -0.062 nan 8.210 nan 0.000 0.528 148 P HA 0.023 nan 4.420 nan 0.000 0.263 148 P C 0.811 178.120 177.300 0.015 0.000 1.195 148 P CA 0.662 63.774 63.100 0.020 0.000 0.762 148 P CB 0.931 32.644 31.700 0.022 0.000 0.799 149 G N 2.028 110.833 108.800 0.008 0.000 2.391 149 G HA2 -0.207 3.766 3.960 0.022 0.000 0.204 149 G HA3 -0.207 3.766 3.960 0.022 0.000 0.204 149 G C -0.088 174.800 174.900 -0.021 0.000 1.012 149 G CA -0.239 44.859 45.100 -0.003 0.000 0.651 149 G HN 0.511 nan 8.290 nan 0.000 0.494 150 V N 2.066 121.972 119.914 -0.013 0.000 2.425 150 V HA 0.288 4.421 4.120 0.022 0.000 0.276 150 V C 0.926 177.019 176.094 -0.003 0.000 1.017 150 V CA 1.026 63.318 62.300 -0.014 0.000 1.062 150 V CB 1.031 32.852 31.823 -0.002 0.000 0.997 150 V HN 0.488 nan 8.190 nan 0.000 0.476 151 E N 3.765 123.963 120.200 -0.003 0.000 2.499 151 E HA 0.483 4.845 4.350 0.022 0.000 0.207 151 E C 0.728 177.349 176.600 0.034 0.000 1.034 151 E CA 0.255 56.662 56.400 0.011 0.000 1.098 151 E CB 0.647 30.349 29.700 0.004 0.000 1.148 151 E HN 0.994 nan 8.360 nan 0.000 0.447 152 G N 0.592 109.416 108.800 0.039 0.000 2.381 152 G HA2 -0.038 3.935 3.960 0.022 0.000 0.672 152 G HA3 -0.038 3.935 3.960 0.022 0.000 0.672 152 G C -0.610 174.337 174.900 0.079 0.000 1.324 152 G CA -0.507 44.630 45.100 0.063 0.000 0.975 152 G HN 0.085 nan 8.290 nan 0.000 0.593 153 T N -1.658 112.945 114.554 0.082 0.000 2.923 153 T HA 0.677 5.040 4.350 0.022 0.000 0.311 153 T C -1.390 173.339 174.700 0.049 0.000 1.183 153 T CA -0.403 61.723 62.100 0.044 0.000 1.020 153 T CB 2.101 70.974 68.868 0.008 0.000 1.165 153 T HN 1.591 nan 8.240 nan 0.000 0.482 154 H N 2.846 121.819 119.070 -0.162 0.000 3.108 154 H HA 0.365 4.933 4.556 0.020 0.000 0.301 154 H C -1.008 174.215 175.328 -0.176 0.000 1.139 154 H CA -0.246 55.676 56.048 -0.209 0.000 1.552 154 H CB 1.034 30.526 29.762 -0.451 0.000 1.663 154 H HN 0.768 nan 8.280 nan 0.000 0.517 155 T N 6.230 120.694 114.554 -0.148 0.000 2.743 155 T HA 0.301 4.664 4.350 0.022 0.000 0.293 155 T C 0.831 175.514 174.700 -0.027 0.000 0.945 155 T CA -0.417 61.653 62.100 -0.050 0.000 1.030 155 T CB 0.505 69.341 68.868 -0.053 0.000 0.912 155 T HN 0.467 nan 8.240 nan 0.000 0.483 156 M N 4.058 123.713 119.600 0.092 0.000 2.088 156 M HA 0.428 4.921 4.480 0.022 0.000 0.346 156 M C -0.321 176.057 176.300 0.129 0.000 1.111 156 M CA -0.520 54.852 55.300 0.120 0.000 1.017 156 M CB 1.049 33.748 32.600 0.164 0.000 1.568 156 M HN 0.437 nan 8.290 nan 0.000 0.445 157 I N 3.115 123.731 120.570 0.076 0.000 2.395 157 I HA 0.201 4.384 4.170 0.022 0.000 0.289 157 I C -0.118 176.048 176.117 0.082 0.000 1.023 157 I CA -0.671 60.663 61.300 0.057 0.000 1.350 157 I CB 1.401 39.416 38.000 0.025 0.000 1.409 157 I HN 0.333 nan 8.210 nan 0.000 0.507 158 V N 7.624 127.581 119.914 0.072 0.000 2.555 158 V HA 0.062 4.195 4.120 0.022 0.000 0.286 158 V C 0.937 177.058 176.094 0.045 0.000 1.044 158 V CA 0.102 62.453 62.300 0.085 0.000 1.026 158 V CB 1.221 33.087 31.823 0.071 0.000 0.981 158 V HN 0.652 nan 8.190 nan 0.000 0.480 159 L N 3.281 124.531 121.223 0.046 0.000 2.425 159 L HA 0.374 4.727 4.340 0.022 0.000 0.215 159 L C 0.855 177.723 176.870 -0.004 0.000 1.065 159 L CA 0.516 55.370 54.840 0.023 0.000 0.842 159 L CB 0.141 42.220 42.059 0.033 0.000 1.033 159 L HN 0.553 nan 8.230 nan 0.000 0.474 160 K N -0.279 120.112 120.400 -0.016 0.000 2.557 160 K HA 0.340 4.673 4.320 0.022 0.000 0.257 160 K C -1.406 175.108 176.600 -0.142 0.000 0.933 160 K CA -0.324 55.896 56.287 -0.113 0.000 0.820 160 K CB 2.188 34.598 32.500 -0.150 0.000 1.330 160 K HN -0.306 nan 8.250 nan 0.000 0.432 161 T N 3.615 118.053 114.554 -0.193 0.000 2.893 161 T HA 0.265 4.628 4.350 0.022 0.000 0.324 161 T C 0.561 175.152 174.700 -0.182 0.000 1.082 161 T CA -0.612 61.422 62.100 -0.110 0.000 0.983 161 T CB 0.359 69.204 68.868 -0.038 0.000 1.005 161 T HN 0.499 nan 8.240 nan 0.000 0.475 162 H N 2.007 121.094 119.070 0.029 0.000 2.482 162 H HA 0.237 4.800 4.556 0.011 0.000 0.286 162 H C 0.804 176.144 175.328 0.020 0.000 1.017 162 H CA 0.597 56.657 56.048 0.021 0.000 1.322 162 H CB 0.703 30.475 29.762 0.017 0.000 1.426 162 H HN 0.366 nan 8.280 nan 0.000 0.546 163 K N 0.131 120.606 120.400 0.124 0.000 2.557 163 K HA 0.196 4.529 4.320 0.022 0.000 0.257 163 K C -1.622 175.016 176.600 0.063 0.000 0.933 163 K CA -0.376 55.958 56.287 0.078 0.000 0.820 163 K CB 2.597 35.141 32.500 0.074 0.000 1.330 163 K HN 0.030 nan 8.250 nan 0.000 0.432 164 E N 2.788 123.015 120.200 0.045 0.000 2.551 164 E HA 0.158 4.521 4.350 0.022 0.000 0.321 164 E C -1.886 174.732 176.600 0.029 0.000 0.975 164 E CA -0.269 56.155 56.400 0.040 0.000 0.784 164 E CB 1.784 31.504 29.700 0.034 0.000 1.493 164 E HN 0.561 nan 8.360 nan 0.000 0.385 165 T N 0.366 114.937 114.554 0.028 0.000 2.907 165 T HA 0.441 4.804 4.350 0.022 0.000 0.290 165 T C 0.849 175.560 174.700 0.018 0.000 1.066 165 T CA 0.266 62.379 62.100 0.020 0.000 1.012 165 T CB 1.671 70.549 68.868 0.017 0.000 1.184 165 T HN 0.402 nan 8.240 nan 0.000 0.522 166 T N -1.073 113.487 114.554 0.010 0.000 2.969 166 T HA 0.359 4.722 4.350 0.022 0.000 0.250 166 T C 0.401 175.099 174.700 -0.003 0.000 1.021 166 T CA -0.160 61.943 62.100 0.005 0.000 1.003 166 T CB -0.220 68.647 68.868 -0.002 0.000 1.040 166 T HN 0.654 nan 8.240 nan 0.000 0.492 167 E N 1.620 121.818 120.200 -0.003 0.000 2.452 167 E HA 0.286 4.649 4.350 0.022 0.000 0.261 167 E C -0.565 176.032 176.600 -0.005 0.000 0.987 167 E CA 0.096 56.492 56.400 -0.007 0.000 0.926 167 E CB 0.546 30.246 29.700 -0.001 0.000 0.934 167 E HN 0.478 nan 8.360 nan 0.000 0.452 168 L N 4.174 125.391 121.223 -0.010 0.000 2.332 168 L HA 0.513 4.866 4.340 0.022 0.000 0.269 168 L C -2.043 174.823 176.870 -0.008 0.000 1.016 168 L CA -2.260 52.575 54.840 -0.009 0.000 0.809 168 L CB 0.634 42.685 42.059 -0.012 0.000 1.280 168 L HN 0.408 nan 8.230 nan 0.000 0.447 169 P HA 0.570 nan 4.420 nan 0.000 0.278 169 P C -0.940 176.357 177.300 -0.006 0.000 1.266 169 P CA -0.292 62.805 63.100 -0.005 0.000 0.807 169 P CB 1.182 32.879 31.700 -0.005 0.000 1.094 170 I N 0.000 120.567 120.570 -0.005 0.000 2.984 170 I HA 0.000 4.183 4.170 0.022 0.000 0.288 170 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 170 I CB 0.000 37.997 38.000 -0.004 0.000 1.214 170 I HN 0.000 nan 8.210 nan 0.000 0.494