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 2c21_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRRMLHTMIR VGDLDRSIKF YTERLGMKVL RKWDVPEDKY TLVFLGYGPE DATA SEQUENCE MSSTVLELTY NYGVTSYKHD EAYGHIAIGV EDVKELVADM RKHDVPIDYE DATA SEQUENCE DESGFMAFVV DPDGYYIELL NEKTMMEKAE ADMKEQGTA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.594 174.600 -0.010 0.000 1.055 3 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 3 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 4 R N 1.859 122.353 120.500 -0.010 0.000 2.808 4 R HA 0.719 5.060 4.340 0.002 0.000 0.272 4 R C -0.812 175.481 176.300 -0.013 0.000 0.995 4 R CA -1.118 54.974 56.100 -0.014 0.000 0.917 4 R CB 2.314 32.605 30.300 -0.015 0.000 1.217 4 R HN 0.644 nan 8.270 nan 0.000 0.471 5 R N 1.502 121.992 120.500 -0.018 0.000 2.566 5 R HA 0.290 4.631 4.340 0.002 0.000 0.271 5 R C -1.017 175.268 176.300 -0.025 0.000 1.071 5 R CA -0.751 55.340 56.100 -0.015 0.000 0.915 5 R CB 1.503 31.798 30.300 -0.009 0.000 1.228 5 R HN 0.415 nan 8.270 nan 0.000 0.449 6 M N 5.800 125.389 119.600 -0.019 0.000 2.268 6 M HA 0.066 4.547 4.480 0.002 0.000 0.349 6 M C 0.627 176.911 176.300 -0.026 0.000 1.485 6 M CA 0.538 55.821 55.300 -0.029 0.000 1.094 6 M CB 0.341 32.937 32.600 -0.008 0.000 1.843 6 M HN 0.712 nan 8.290 nan 0.000 0.460 7 L N 3.533 124.714 121.223 -0.071 0.000 2.269 7 L HA 0.129 4.470 4.340 0.002 0.000 0.200 7 L C 0.941 177.855 176.870 0.074 0.000 1.069 7 L CA 0.511 55.336 54.840 -0.025 0.000 0.804 7 L CB -0.017 42.004 42.059 -0.063 0.000 0.987 7 L HN 0.736 nan 8.230 nan 0.000 0.468 8 H N -2.702 116.391 119.070 0.038 0.000 2.950 8 H HA 0.352 4.909 4.556 0.002 0.000 0.307 8 H C -1.518 173.813 175.328 0.005 0.000 1.403 8 H CA -0.776 55.297 56.048 0.041 0.000 1.145 8 H CB 1.433 31.261 29.762 0.111 0.000 1.844 8 H HN -0.286 nan 8.280 nan 0.000 0.515 9 T N 2.576 117.229 114.554 0.164 0.000 2.824 9 T HA 0.324 4.675 4.350 0.002 0.000 0.282 9 T C -0.089 174.611 174.700 -0.000 0.000 0.993 9 T CA -0.768 61.365 62.100 0.056 0.000 0.967 9 T CB 1.376 70.259 68.868 0.026 0.000 0.960 9 T HN 0.457 nan 8.240 nan 0.000 0.441 10 M N 5.241 124.809 119.600 -0.054 0.000 2.268 10 M HA 0.624 5.105 4.480 0.002 0.000 0.344 10 M C -1.295 174.822 176.300 -0.306 0.000 1.106 10 M CA -1.150 54.045 55.300 -0.174 0.000 1.010 10 M CB 0.576 33.110 32.600 -0.110 0.000 1.649 10 M HN 0.775 nan 8.290 nan 0.000 0.443 11 I N 1.943 122.275 120.570 -0.396 0.000 2.689 11 I HA 0.611 4.782 4.170 0.002 0.000 0.299 11 I C -0.907 174.988 176.117 -0.370 0.000 1.059 11 I CA -1.060 59.926 61.300 -0.524 0.000 1.055 11 I CB 2.162 39.555 38.000 -1.013 0.000 1.243 11 I HN 0.642 nan 8.210 nan 0.000 0.425 12 R N 3.540 123.839 120.500 -0.335 0.000 2.428 12 R HA 0.746 5.087 4.340 0.002 0.000 0.294 12 R C -0.728 175.374 176.300 -0.330 0.000 1.000 12 R CA -0.832 55.016 56.100 -0.421 0.000 0.960 12 R CB 2.053 31.876 30.300 -0.795 0.000 1.076 12 R HN 0.675 nan 8.270 nan 0.000 0.475 13 V N -1.165 118.727 119.914 -0.036 0.000 2.876 13 V HA 0.609 4.730 4.120 0.002 0.000 0.312 13 V C 0.672 177.066 176.094 0.501 0.000 1.085 13 V CA -0.636 61.816 62.300 0.253 0.000 0.945 13 V CB 1.855 33.802 31.823 0.207 0.000 1.017 13 V HN 0.841 nan 8.190 nan 0.000 0.428 14 G N 0.911 109.995 108.800 0.473 0.000 2.511 14 G HA2 0.122 4.083 3.960 0.002 0.000 0.217 14 G HA3 0.122 4.083 3.960 0.002 0.000 0.217 14 G C 0.213 175.308 174.900 0.325 0.000 1.133 14 G CA 1.083 46.428 45.100 0.408 0.000 0.792 14 G HN 0.940 nan 8.290 nan 0.000 0.539 15 D N -0.624 119.885 120.400 0.182 0.000 2.452 15 D HA 0.144 4.785 4.640 0.002 0.000 0.226 15 D C 0.920 177.194 176.300 -0.043 0.000 1.366 15 D CA -0.686 53.307 54.000 -0.011 0.000 0.986 15 D CB 1.021 41.832 40.800 0.018 0.000 1.420 15 D HN -0.196 nan 8.370 nan 0.000 0.583 16 L N 2.994 124.102 121.223 -0.191 0.000 2.012 16 L HA -0.103 4.239 4.340 0.002 0.000 0.210 16 L C 1.630 178.478 176.870 -0.037 0.000 1.073 16 L CA 1.747 56.529 54.840 -0.096 0.000 0.748 16 L CB -0.636 41.323 42.059 -0.166 0.000 0.891 16 L HN 0.492 nan 8.230 nan 0.000 0.431 17 D N -0.590 119.768 120.400 -0.071 0.000 2.106 17 D HA -0.232 4.409 4.640 0.002 0.000 0.191 17 D C 2.234 178.544 176.300 0.017 0.000 0.997 17 D CA 1.651 55.635 54.000 -0.027 0.000 0.834 17 D CB -0.171 40.603 40.800 -0.043 0.000 0.956 17 D HN 0.455 nan 8.370 nan 0.000 0.448 18 R N 0.354 120.867 120.500 0.022 0.000 2.115 18 R HA 0.035 4.376 4.340 0.002 0.000 0.226 18 R C 2.216 178.574 176.300 0.097 0.000 1.100 18 R CA 1.485 57.615 56.100 0.051 0.000 0.980 18 R CB -0.496 29.826 30.300 0.037 0.000 0.875 18 R HN -0.046 nan 8.270 nan 0.000 0.445 19 S N 0.779 116.550 115.700 0.118 0.000 2.357 19 S HA 0.019 4.491 4.470 0.002 0.000 0.221 19 S C 1.931 176.714 174.600 0.305 0.000 1.031 19 S CA 0.900 59.233 58.200 0.221 0.000 0.982 19 S CB -0.158 63.186 63.200 0.240 0.000 0.853 19 S HN 0.367 nan 8.310 nan 0.000 0.458 20 I N 1.299 121.982 120.570 0.188 0.000 2.208 20 I HA -0.205 3.966 4.170 0.002 0.000 0.245 20 I C 2.586 178.780 176.117 0.128 0.000 1.097 20 I CA 1.363 62.755 61.300 0.154 0.000 1.363 20 I CB -0.290 37.754 38.000 0.073 0.000 1.051 20 I HN 0.312 nan 8.210 nan 0.000 0.413 21 K N 0.708 121.168 120.400 0.099 0.000 2.032 21 K HA -0.251 4.070 4.320 0.002 0.000 0.209 21 K C 2.221 178.849 176.600 0.048 0.000 1.048 21 K CA 1.780 58.103 56.287 0.060 0.000 0.927 21 K CB -0.243 32.291 32.500 0.056 0.000 0.712 21 K HN 0.139 nan 8.250 nan 0.000 0.441 22 F N 0.435 120.342 119.950 -0.072 0.000 2.046 22 F HA -0.248 4.280 4.527 0.001 0.000 0.297 22 F C 1.726 177.402 175.800 -0.207 0.000 1.123 22 F CA 1.664 59.555 58.000 -0.183 0.000 1.199 22 F CB -0.442 38.377 39.000 -0.303 0.000 0.972 22 F HN 0.060 nan 8.300 nan 0.000 0.474 23 Y N 0.519 120.858 120.300 0.065 0.000 2.352 23 Y HA -0.147 4.405 4.550 0.003 0.000 0.292 23 Y C 2.793 178.604 175.900 -0.148 0.000 1.136 23 Y CA 1.646 59.708 58.100 -0.063 0.000 1.227 23 Y CB -1.156 37.329 38.460 0.041 0.000 0.991 23 Y HN 0.257 nan 8.280 nan 0.000 0.545 24 T N -2.586 111.979 114.554 0.018 0.000 2.755 24 T HA -0.083 4.268 4.350 0.002 0.000 0.251 24 T C 1.631 176.281 174.700 -0.083 0.000 1.044 24 T CA 1.280 63.363 62.100 -0.028 0.000 1.154 24 T CB -0.436 68.430 68.868 -0.004 0.000 0.866 24 T HN 0.307 nan 8.240 nan 0.000 0.416 25 E N 0.735 120.867 120.200 -0.113 0.000 2.107 25 E HA -0.001 4.350 4.350 0.002 0.000 0.191 25 E C 2.731 179.187 176.600 -0.240 0.000 0.982 25 E CA 0.563 56.873 56.400 -0.150 0.000 0.809 25 E CB 0.044 29.660 29.700 -0.140 0.000 0.756 25 E HN 0.318 nan 8.360 nan 0.000 0.459 26 R N 0.153 120.436 120.500 -0.362 0.000 2.100 26 R HA 0.088 4.429 4.340 0.002 0.000 0.220 26 R C 2.106 178.175 176.300 -0.384 0.000 1.091 26 R CA 0.657 56.477 56.100 -0.467 0.000 0.986 26 R CB -0.035 29.806 30.300 -0.766 0.000 0.888 26 R HN 0.213 nan 8.270 nan 0.000 0.444 27 L N -0.911 120.103 121.223 -0.349 0.000 2.638 27 L HA 0.260 4.601 4.340 0.002 0.000 0.232 27 L C 0.909 177.831 176.870 0.087 0.000 1.099 27 L CA 0.452 55.218 54.840 -0.123 0.000 0.883 27 L CB 0.436 42.445 42.059 -0.084 0.000 1.136 27 L HN 0.392 nan 8.230 nan 0.000 0.492 28 G N 0.407 109.222 108.800 0.025 0.000 2.143 28 G HA2 -0.281 3.681 3.960 0.002 0.000 0.249 28 G HA3 -0.281 3.681 3.960 0.002 0.000 0.249 28 G C 0.326 175.290 174.900 0.107 0.000 0.981 28 G CA 0.087 45.253 45.100 0.111 0.000 0.665 28 G HN 0.185 nan 8.290 nan 0.000 0.528 29 M N -0.040 119.487 119.600 -0.121 0.000 2.163 29 M HA 0.452 4.933 4.480 0.002 0.000 0.305 29 M C 0.854 177.084 176.300 -0.117 0.000 1.166 29 M CA 0.219 55.316 55.300 -0.337 0.000 1.132 29 M CB 0.657 33.005 32.600 -0.420 0.000 1.413 29 M HN 0.360 nan 8.290 nan 0.000 0.478 30 K N -0.350 119.988 120.400 -0.103 0.000 2.328 30 K HA 0.633 4.954 4.320 0.002 0.000 0.246 30 K C -1.370 175.213 176.600 -0.029 0.000 0.955 30 K CA -1.008 55.257 56.287 -0.036 0.000 0.817 30 K CB 1.502 33.998 32.500 -0.007 0.000 1.208 30 K HN 0.378 nan 8.250 nan 0.000 0.432 31 V N 4.149 124.062 119.914 -0.003 0.000 2.479 31 V HA 0.002 4.123 4.120 0.002 0.000 0.281 31 V C 1.207 177.319 176.094 0.029 0.000 1.031 31 V CA -0.056 62.254 62.300 0.017 0.000 1.038 31 V CB 0.232 32.071 31.823 0.027 0.000 0.981 31 V HN 0.738 nan 8.190 nan 0.000 0.478 32 L N 4.941 126.193 121.223 0.049 0.000 2.200 32 L HA 0.302 4.643 4.340 0.002 0.000 0.200 32 L C 1.013 177.918 176.870 0.058 0.000 1.072 32 L CA 0.681 55.550 54.840 0.047 0.000 0.787 32 L CB -0.074 42.013 42.059 0.047 0.000 0.957 32 L HN 0.787 nan 8.230 nan 0.000 0.459 33 R N -0.638 119.928 120.500 0.109 0.000 2.709 33 R HA 0.484 4.825 4.340 0.002 0.000 0.270 33 R C -1.690 174.739 176.300 0.215 0.000 1.038 33 R CA -0.918 55.257 56.100 0.125 0.000 0.872 33 R CB 1.496 31.840 30.300 0.074 0.000 1.259 33 R HN -0.208 nan 8.270 nan 0.000 0.473 34 K N 0.933 121.454 120.400 0.201 0.000 2.340 34 K HA 0.445 4.766 4.320 0.002 0.000 0.244 34 K C -1.481 175.319 176.600 0.333 0.000 0.973 34 K CA -0.839 55.595 56.287 0.246 0.000 0.828 34 K CB 2.401 34.988 32.500 0.145 0.000 1.226 34 K HN 0.610 nan 8.250 nan 0.000 0.437 35 W N 3.114 124.493 121.300 0.131 0.000 2.631 35 W HA 0.223 4.884 4.660 0.002 0.000 0.321 35 W C -1.779 174.762 176.519 0.036 0.000 1.004 35 W CA -0.440 56.963 57.345 0.097 0.000 1.291 35 W CB 1.358 30.922 29.460 0.173 0.000 1.300 35 W HN 0.624 nan 8.180 nan 0.000 0.422 36 D N 4.106 124.339 120.400 -0.278 0.000 2.308 36 D HA 0.468 5.109 4.640 0.002 0.000 0.242 36 D C -1.162 174.840 176.300 -0.497 0.000 1.059 36 D CA -0.310 53.541 54.000 -0.249 0.000 0.830 36 D CB 2.117 42.870 40.800 -0.079 0.000 1.161 36 D HN 0.033 nan 8.370 nan 0.000 0.494 37 V N 6.814 126.384 119.914 -0.572 0.000 2.315 37 V HA 0.244 4.365 4.120 0.002 0.000 0.265 37 V C -1.670 174.166 176.094 -0.430 0.000 1.019 37 V CA -1.226 60.719 62.300 -0.592 0.000 0.824 37 V CB 1.146 32.481 31.823 -0.813 0.000 1.072 37 V HN 0.517 nan 8.190 nan 0.000 0.448 38 P HA -0.148 nan 4.420 nan 0.000 0.216 38 P C 1.526 178.733 177.300 -0.155 0.000 1.150 38 P CA 1.260 64.317 63.100 -0.071 0.000 0.843 38 P CB 0.408 32.133 31.700 0.042 0.000 0.787 39 E N -0.617 119.501 120.200 -0.137 0.000 2.204 39 E HA -0.123 4.228 4.350 0.002 0.000 0.194 39 E C 0.854 177.392 176.600 -0.103 0.000 0.989 39 E CA 1.056 57.401 56.400 -0.093 0.000 0.824 39 E CB -0.589 29.073 29.700 -0.063 0.000 0.756 39 E HN 0.355 nan 8.360 nan 0.000 0.477 40 D N 0.167 120.482 120.400 -0.143 0.000 2.349 40 D HA 0.057 4.698 4.640 0.002 0.000 0.214 40 D C -0.127 176.099 176.300 -0.123 0.000 1.063 40 D CA -0.009 53.968 54.000 -0.037 0.000 0.847 40 D CB 0.268 41.179 40.800 0.184 0.000 0.933 40 D HN 0.036 nan 8.370 nan 0.000 0.513 41 K N 0.067 120.170 120.400 -0.495 0.000 3.096 41 K HA -0.229 4.092 4.320 0.002 0.000 0.266 41 K C -0.783 175.307 176.600 -0.849 0.000 1.043 41 K CA 0.465 56.126 56.287 -1.043 0.000 0.758 41 K CB -2.162 30.069 32.500 -0.449 0.000 1.260 41 K HN 0.469 nan 8.250 nan 0.000 0.481 42 Y N -3.774 116.112 120.300 -0.690 0.000 2.625 42 Y HA 0.671 5.222 4.550 0.002 0.000 0.338 42 Y C -0.705 175.258 175.900 0.106 0.000 1.123 42 Y CA -1.079 56.910 58.100 -0.185 0.000 1.046 42 Y CB 1.695 40.111 38.460 -0.072 0.000 1.299 42 Y HN -0.080 nan 8.280 nan 0.000 0.464 43 T N 3.688 118.480 114.554 0.396 0.000 2.916 43 T HA 0.606 4.957 4.350 0.002 0.000 0.298 43 T C -1.022 173.909 174.700 0.385 0.000 1.031 43 T CA -0.691 61.612 62.100 0.339 0.000 0.993 43 T CB 1.262 70.362 68.868 0.387 0.000 1.045 43 T HN 0.676 nan 8.240 nan 0.000 0.454 44 L N 2.390 123.834 121.223 0.369 0.000 2.325 44 L HA 0.865 5.206 4.340 0.002 0.000 0.278 44 L C -0.732 176.214 176.870 0.128 0.000 1.023 44 L CA -1.217 53.745 54.840 0.204 0.000 0.811 44 L CB 1.725 43.937 42.059 0.255 0.000 1.249 44 L HN 0.315 nan 8.230 nan 0.000 0.431 45 V N 2.301 122.159 119.914 -0.094 0.000 2.577 45 V HA 0.435 4.556 4.120 0.002 0.000 0.303 45 V C -0.829 175.095 176.094 -0.284 0.000 1.042 45 V CA -0.438 61.833 62.300 -0.049 0.000 0.872 45 V CB 1.858 33.672 31.823 -0.015 0.000 0.998 45 V HN 0.379 nan 8.190 nan 0.000 0.423 46 F N 5.360 125.273 119.950 -0.063 0.000 2.427 46 F HA 0.777 5.305 4.527 0.002 0.000 0.346 46 F C -0.190 175.550 175.800 -0.100 0.000 1.120 46 F CA -0.534 57.397 58.000 -0.116 0.000 1.033 46 F CB 1.509 40.434 39.000 -0.124 0.000 1.126 46 F HN 0.215 nan 8.300 nan 0.000 0.462 47 L N 2.370 123.580 121.223 -0.022 0.000 2.354 47 L HA 1.004 5.345 4.340 0.002 0.000 0.264 47 L C 0.136 176.936 176.870 -0.117 0.000 1.008 47 L CA -0.405 54.389 54.840 -0.077 0.000 0.819 47 L CB 2.182 44.154 42.059 -0.145 0.000 1.339 47 L HN 0.740 nan 8.230 nan 0.000 0.420 48 G N -0.665 108.041 108.800 -0.157 0.000 2.428 48 G HA2 0.310 4.271 3.960 0.002 0.000 0.304 48 G HA3 0.310 4.271 3.960 0.002 0.000 0.304 48 G C -1.179 173.558 174.900 -0.273 0.000 1.303 48 G CA -0.393 44.577 45.100 -0.217 0.000 0.825 48 G HN 0.270 nan 8.290 nan 0.000 0.484 49 Y N 0.367 120.683 120.300 0.028 0.000 2.466 49 Y HA 0.489 5.039 4.550 0.001 0.000 0.272 49 Y C 1.513 177.424 175.900 0.019 0.000 1.169 49 Y CA 0.360 58.473 58.100 0.021 0.000 1.285 49 Y CB 0.884 39.355 38.460 0.019 0.000 1.078 49 Y HN 0.838 nan 8.280 nan 0.000 0.523 50 G N -0.849 108.023 108.800 0.120 0.000 2.559 50 G HA2 0.389 4.350 3.960 0.002 0.000 0.291 50 G HA3 0.389 4.350 3.960 0.002 0.000 0.291 50 G C -3.183 171.746 174.900 0.049 0.000 1.424 50 G CA -1.412 43.736 45.100 0.080 0.000 0.786 50 G HN -0.367 nan 8.290 nan 0.000 0.485 51 P HA 0.184 nan 4.420 nan 0.000 0.269 51 P C 0.452 177.761 177.300 0.015 0.000 1.215 51 P CA 0.055 63.165 63.100 0.016 0.000 0.780 51 P CB 1.321 33.026 31.700 0.008 0.000 0.898 52 E N 0.416 120.614 120.200 -0.004 0.000 2.209 52 E HA -0.195 4.156 4.350 0.002 0.000 0.196 52 E C 1.604 178.202 176.600 -0.002 0.000 0.993 52 E CA 1.513 57.911 56.400 -0.003 0.000 0.819 52 E CB -0.516 29.149 29.700 -0.058 0.000 0.745 52 E HN 0.382 nan 8.360 nan 0.000 0.477 53 M N -0.411 119.184 119.600 -0.009 0.000 2.296 53 M HA -0.088 4.393 4.480 0.002 0.000 0.265 53 M C 1.865 178.167 176.300 0.004 0.000 1.064 53 M CA 1.210 56.505 55.300 -0.007 0.000 1.109 53 M CB 0.273 32.867 32.600 -0.010 0.000 1.396 53 M HN 0.025 nan 8.290 nan 0.000 0.430 54 S N -3.166 112.543 115.700 0.014 0.000 2.733 54 S HA 0.408 4.879 4.470 0.002 0.000 0.247 54 S C 0.362 174.981 174.600 0.032 0.000 1.043 54 S CA -0.614 57.599 58.200 0.020 0.000 1.066 54 S CB 0.350 63.562 63.200 0.020 0.000 1.045 54 S HN 0.120 nan 8.310 nan 0.000 0.586 55 S N 0.928 116.652 115.700 0.040 0.000 2.588 55 S HA 0.637 5.108 4.470 0.002 0.000 0.275 55 S C -0.979 173.660 174.600 0.065 0.000 1.130 55 S CA -0.656 57.580 58.200 0.060 0.000 0.855 55 S CB 1.876 65.123 63.200 0.078 0.000 1.116 55 S HN 0.261 nan 8.310 nan 0.000 0.472 56 T N 2.157 116.758 114.554 0.078 0.000 2.767 56 T HA 0.602 4.954 4.350 0.002 0.000 0.288 56 T C 0.253 175.015 174.700 0.104 0.000 0.963 56 T CA -0.502 61.650 62.100 0.087 0.000 1.019 56 T CB 0.685 69.596 68.868 0.071 0.000 0.923 56 T HN 0.581 nan 8.240 nan 0.000 0.468 57 V N 1.855 121.846 119.914 0.128 0.000 3.229 57 V HA 0.861 4.982 4.120 0.002 0.000 0.310 57 V C -0.923 175.211 176.094 0.068 0.000 1.206 57 V CA -1.271 61.086 62.300 0.094 0.000 1.051 57 V CB 1.635 33.526 31.823 0.113 0.000 1.183 57 V HN 0.597 nan 8.190 nan 0.000 0.466 58 L N 1.374 122.567 121.223 -0.050 0.000 2.322 58 L HA 0.640 4.981 4.340 0.002 0.000 0.281 58 L C -0.284 176.407 176.870 -0.299 0.000 1.014 58 L CA -0.136 54.596 54.840 -0.179 0.000 0.815 58 L CB 1.230 43.090 42.059 -0.331 0.000 1.247 58 L HN 1.016 nan 8.230 nan 0.000 0.421 59 E N 5.319 125.270 120.200 -0.415 0.000 2.145 59 E HA 0.456 4.807 4.350 0.002 0.000 0.270 59 E C -1.633 174.652 176.600 -0.527 0.000 0.906 59 E CA -0.618 55.326 56.400 -0.760 0.000 0.761 59 E CB 1.003 30.119 29.700 -0.973 0.000 1.116 59 E HN 0.676 nan 8.360 nan 0.000 0.408 60 L N 3.487 124.431 121.223 -0.465 0.000 2.295 60 L HA 0.443 4.784 4.340 0.002 0.000 0.285 60 L C -0.115 176.646 176.870 -0.181 0.000 1.035 60 L CA -0.751 53.926 54.840 -0.272 0.000 0.806 60 L CB 1.783 43.748 42.059 -0.157 0.000 1.214 60 L HN 0.475 nan 8.230 nan 0.000 0.426 61 T N 1.577 116.067 114.554 -0.107 0.000 2.779 61 T HA 0.333 4.684 4.350 0.002 0.000 0.280 61 T C -1.049 173.737 174.700 0.144 0.000 0.987 61 T CA -0.313 61.794 62.100 0.012 0.000 0.966 61 T CB 0.846 69.674 68.868 -0.068 0.000 0.933 61 T HN 0.317 nan 8.240 nan 0.000 0.442 62 Y N 4.109 124.490 120.300 0.135 0.000 2.331 62 Y HA 0.433 4.984 4.550 0.002 0.000 0.338 62 Y C -0.337 175.736 175.900 0.289 0.000 0.976 62 Y CA -1.298 56.925 58.100 0.205 0.000 1.137 62 Y CB 0.759 39.334 38.460 0.191 0.000 1.172 62 Y HN 0.476 nan 8.280 nan 0.000 0.478 63 N N 6.485 125.017 118.700 -0.279 0.000 2.422 63 N HA 0.117 4.859 4.740 0.002 0.000 0.266 63 N C -1.070 174.067 175.510 -0.623 0.000 1.007 63 N CA -0.289 52.592 53.050 -0.282 0.000 0.941 63 N CB 0.767 39.221 38.487 -0.055 0.000 1.115 63 N HN 0.744 nan 8.380 nan 0.000 0.492 64 Y N 0.474 120.416 120.300 -0.596 0.000 2.802 64 Y HA -0.075 4.477 4.550 0.002 0.000 0.333 64 Y C 1.811 177.587 175.900 -0.207 0.000 1.244 64 Y CA -0.035 57.827 58.100 -0.398 0.000 1.558 64 Y CB 0.313 38.725 38.460 -0.081 0.000 1.233 64 Y HN 0.834 nan 8.280 nan 0.000 0.547 65 G N 2.304 111.140 108.800 0.059 0.000 2.179 65 G HA2 -0.285 3.676 3.960 0.002 0.000 0.260 65 G HA3 -0.285 3.676 3.960 0.002 0.000 0.260 65 G C -0.412 174.494 174.900 0.010 0.000 0.977 65 G CA 0.019 45.160 45.100 0.068 0.000 0.641 65 G HN 0.504 nan 8.290 nan 0.000 0.533 66 V N 1.896 121.784 119.914 -0.043 0.000 2.333 66 V HA 0.559 4.681 4.120 0.002 0.000 0.274 66 V C 1.260 177.342 176.094 -0.020 0.000 1.028 66 V CA 0.579 62.817 62.300 -0.103 0.000 0.851 66 V CB 1.153 32.881 31.823 -0.160 0.000 1.000 66 V HN 0.622 nan 8.190 nan 0.000 0.456 67 T N -0.313 114.212 114.554 -0.048 0.000 3.044 67 T HA 0.253 4.604 4.350 0.002 0.000 0.260 67 T C 0.557 175.246 174.700 -0.017 0.000 1.019 67 T CA 0.067 62.194 62.100 0.044 0.000 0.921 67 T CB 0.479 69.375 68.868 0.047 0.000 1.053 67 T HN 0.502 nan 8.240 nan 0.000 0.533 68 S N -0.181 115.399 115.700 -0.200 0.000 2.541 68 S HA 0.685 5.156 4.470 0.002 0.000 0.271 68 S C -2.282 172.030 174.600 -0.480 0.000 1.133 68 S CA -0.749 57.343 58.200 -0.181 0.000 0.876 68 S CB 1.156 64.291 63.200 -0.109 0.000 1.105 68 S HN 0.327 nan 8.310 nan 0.000 0.470 69 Y N 2.332 122.568 120.300 -0.107 0.000 2.391 69 Y HA 0.466 5.017 4.550 0.001 0.000 0.341 69 Y C 0.089 175.767 175.900 -0.370 0.000 0.965 69 Y CA -0.962 57.006 58.100 -0.221 0.000 1.067 69 Y CB 1.685 39.996 38.460 -0.248 0.000 1.199 69 Y HN 0.679 nan 8.280 nan 0.000 0.450 70 K N 2.018 122.312 120.400 -0.177 0.000 2.098 70 K HA 0.501 4.822 4.320 0.002 0.000 0.261 70 K C -1.049 175.366 176.600 -0.308 0.000 0.987 70 K CA -0.653 55.520 56.287 -0.190 0.000 0.916 70 K CB 1.049 33.512 32.500 -0.062 0.000 1.039 70 K HN 0.599 nan 8.250 nan 0.000 0.455 71 H N 1.232 120.294 119.070 -0.013 0.000 2.472 71 H HA 0.135 4.693 4.556 0.002 0.000 0.338 71 H C -0.752 174.605 175.328 0.048 0.000 1.133 71 H CA -0.813 55.237 56.048 0.004 0.000 1.216 71 H CB 1.690 31.433 29.762 -0.031 0.000 1.497 71 H HN 0.884 nan 8.280 nan 0.000 0.500 72 D N 0.295 120.807 120.400 0.187 0.000 2.411 72 D HA 0.031 4.672 4.640 0.002 0.000 0.251 72 D C 0.174 176.572 176.300 0.164 0.000 1.201 72 D CA -0.501 53.586 54.000 0.145 0.000 0.996 72 D CB 0.981 41.855 40.800 0.124 0.000 1.101 72 D HN 0.486 nan 8.370 nan 0.000 0.504 73 E N -0.756 119.510 120.200 0.109 0.000 2.511 73 E HA 0.347 4.698 4.350 0.002 0.000 0.214 73 E C 0.050 176.689 176.600 0.066 0.000 1.062 73 E CA -0.415 56.034 56.400 0.081 0.000 1.213 73 E CB 0.652 30.378 29.700 0.043 0.000 1.214 73 E HN 0.513 nan 8.360 nan 0.000 0.441 74 A N 0.624 123.508 122.820 0.107 0.000 2.050 74 A HA 0.041 4.362 4.320 0.002 0.000 0.214 74 A C 0.561 178.214 177.584 0.116 0.000 1.577 74 A CA -0.054 52.040 52.037 0.096 0.000 0.752 74 A CB -0.307 18.756 19.000 0.106 0.000 1.220 74 A HN 0.362 nan 8.150 nan 0.000 0.543 75 Y N 1.428 121.779 120.300 0.085 0.000 2.712 75 Y HA 0.357 4.908 4.550 0.002 0.000 0.333 75 Y C 1.230 177.197 175.900 0.113 0.000 1.225 75 Y CA 0.064 58.223 58.100 0.099 0.000 1.499 75 Y CB 0.631 39.185 38.460 0.156 0.000 1.288 75 Y HN 0.202 nan 8.280 nan 0.000 0.575 76 G N 4.046 112.310 108.800 -0.892 0.000 2.726 76 G HA2 0.178 4.139 3.960 0.002 0.000 0.221 76 G HA3 0.178 4.139 3.960 0.002 0.000 0.221 76 G C -0.286 174.247 174.900 -0.610 0.000 1.327 76 G CA 0.728 45.462 45.100 -0.610 0.000 0.884 76 G HN 0.922 nan 8.290 nan 0.000 0.581 77 H N -1.341 117.333 119.070 -0.660 0.000 2.904 77 H HA 0.344 4.901 4.556 0.003 0.000 0.290 77 H C -1.369 174.001 175.328 0.071 0.000 1.437 77 H CA -0.815 55.163 56.048 -0.116 0.000 1.147 77 H CB 0.544 30.431 29.762 0.209 0.000 1.824 77 H HN 0.486 nan 8.280 nan 0.000 0.505 78 I N -0.088 120.741 120.570 0.432 0.000 2.525 78 I HA 0.853 5.025 4.170 0.002 0.000 0.301 78 I C -0.360 175.970 176.117 0.355 0.000 0.992 78 I CA -0.971 60.535 61.300 0.342 0.000 1.162 78 I CB 1.878 40.036 38.000 0.264 0.000 1.332 78 I HN 0.719 nan 8.210 nan 0.000 0.458 79 A N 6.786 129.763 122.820 0.261 0.000 2.342 79 A HA 0.855 5.176 4.320 0.002 0.000 0.323 79 A C -0.704 176.930 177.584 0.084 0.000 1.125 79 A CA -0.658 51.448 52.037 0.116 0.000 0.785 79 A CB 0.944 20.002 19.000 0.097 0.000 1.221 79 A HN 0.748 nan 8.150 nan 0.000 0.463 80 I N 1.926 122.514 120.570 0.029 0.000 2.436 80 I HA 0.434 4.605 4.170 0.002 0.000 0.289 80 I C 0.727 176.808 176.117 -0.060 0.000 1.010 80 I CA -0.632 60.689 61.300 0.035 0.000 1.098 80 I CB 2.249 40.319 38.000 0.117 0.000 1.266 80 I HN 0.751 nan 8.210 nan 0.000 0.434 81 G N 5.788 114.540 108.800 -0.081 0.000 2.355 81 G HA2 0.531 4.492 3.960 0.002 0.000 0.276 81 G HA3 0.531 4.492 3.960 0.002 0.000 0.276 81 G C -0.273 174.543 174.900 -0.140 0.000 1.198 81 G CA -0.243 44.793 45.100 -0.106 0.000 0.876 81 G HN 0.507 nan 8.290 nan 0.000 0.478 82 V N -0.041 119.800 119.914 -0.121 0.000 3.155 82 V HA 0.612 4.733 4.120 0.002 0.000 0.313 82 V C 0.587 176.632 176.094 -0.081 0.000 1.162 82 V CA -0.822 61.410 62.300 -0.114 0.000 1.048 82 V CB 1.985 33.747 31.823 -0.102 0.000 1.092 82 V HN 0.675 nan 8.190 nan 0.000 0.447 83 E N -0.082 120.077 120.200 -0.068 0.000 2.216 83 E HA 0.125 4.476 4.350 0.002 0.000 0.192 83 E C -0.428 176.152 176.600 -0.032 0.000 0.973 83 E CA 0.853 57.227 56.400 -0.044 0.000 0.851 83 E CB 0.418 30.095 29.700 -0.039 0.000 0.804 83 E HN 0.788 nan 8.360 nan 0.000 0.477 84 D N -0.022 120.355 120.400 -0.039 0.000 2.375 84 D HA 0.087 4.728 4.640 0.002 0.000 0.241 84 D C 0.545 176.821 176.300 -0.039 0.000 1.361 84 D CA -0.192 53.790 54.000 -0.030 0.000 0.995 84 D CB 1.727 42.514 40.800 -0.022 0.000 1.312 84 D HN -0.234 nan 8.370 nan 0.000 0.576 85 V N 3.861 123.748 119.914 -0.045 0.000 2.379 85 V HA -0.159 3.962 4.120 0.002 0.000 0.245 85 V C 2.381 178.450 176.094 -0.042 0.000 1.044 85 V CA 1.299 63.564 62.300 -0.059 0.000 1.036 85 V CB -0.217 31.557 31.823 -0.082 0.000 0.664 85 V HN 0.349 nan 8.190 nan 0.000 0.453 86 K N 0.492 120.874 120.400 -0.030 0.000 2.026 86 K HA -0.207 4.114 4.320 0.002 0.000 0.208 86 K C 2.140 178.730 176.600 -0.017 0.000 1.048 86 K CA 1.681 57.953 56.287 -0.024 0.000 0.929 86 K CB -0.309 32.181 32.500 -0.017 0.000 0.713 86 K HN 0.437 nan 8.250 nan 0.000 0.439 87 E N 0.009 120.199 120.200 -0.016 0.000 2.110 87 E HA -0.158 4.194 4.350 0.002 0.000 0.193 87 E C 1.723 178.317 176.600 -0.011 0.000 0.988 87 E CA 0.944 57.337 56.400 -0.011 0.000 0.804 87 E CB -0.295 29.398 29.700 -0.012 0.000 0.745 87 E HN 0.193 nan 8.360 nan 0.000 0.458 88 L N -0.332 120.879 121.223 -0.020 0.000 2.005 88 L HA -0.097 4.244 4.340 0.002 0.000 0.207 88 L C 2.288 179.153 176.870 -0.010 0.000 1.072 88 L CA 1.470 56.296 54.840 -0.024 0.000 0.744 88 L CB -0.798 41.238 42.059 -0.038 0.000 0.895 88 L HN 0.112 nan 8.230 nan 0.000 0.433 89 V N 0.177 120.085 119.914 -0.009 0.000 2.332 89 V HA -0.329 3.792 4.120 0.002 0.000 0.248 89 V C 2.792 178.897 176.094 0.018 0.000 1.055 89 V CA 1.622 63.925 62.300 0.005 0.000 1.038 89 V CB -1.423 30.395 31.823 -0.008 0.000 0.651 89 V HN 0.623 nan 8.190 nan 0.000 0.450 90 A N 0.243 123.070 122.820 0.011 0.000 1.849 90 A HA -0.361 3.960 4.320 0.002 0.000 0.217 90 A C 2.076 179.684 177.584 0.041 0.000 1.202 90 A CA 2.476 54.524 52.037 0.019 0.000 0.629 90 A CB -1.007 17.999 19.000 0.010 0.000 0.834 90 A HN 0.577 nan 8.150 nan 0.000 0.447 91 D N -1.046 119.380 120.400 0.043 0.000 2.149 91 D HA -0.205 4.437 4.640 0.002 0.000 0.194 91 D C 1.961 178.347 176.300 0.144 0.000 1.001 91 D CA 1.999 56.051 54.000 0.086 0.000 0.849 91 D CB -0.192 40.631 40.800 0.038 0.000 0.939 91 D HN 0.483 nan 8.370 nan 0.000 0.449 92 M N -0.590 119.057 119.600 0.078 0.000 2.067 92 M HA -0.140 4.341 4.480 0.002 0.000 0.260 92 M C 2.413 178.789 176.300 0.127 0.000 1.069 92 M CA 1.437 56.793 55.300 0.094 0.000 1.117 92 M CB -0.164 32.476 32.600 0.066 0.000 1.334 92 M HN -0.051 nan 8.290 nan 0.000 0.407 93 R N 0.548 121.098 120.500 0.084 0.000 2.127 93 R HA -0.223 4.118 4.340 0.002 0.000 0.238 93 R C 2.071 178.398 176.300 0.044 0.000 1.134 93 R CA 1.825 57.962 56.100 0.062 0.000 0.975 93 R CB -0.192 30.130 30.300 0.038 0.000 0.865 93 R HN 0.254 nan 8.270 nan 0.000 0.447 94 K N -0.558 119.868 120.400 0.043 0.000 2.103 94 K HA -0.179 4.142 4.320 0.002 0.000 0.207 94 K C 0.556 177.050 176.600 -0.177 0.000 1.048 94 K CA 1.784 58.037 56.287 -0.057 0.000 0.930 94 K CB -0.002 32.461 32.500 -0.062 0.000 0.716 94 K HN 0.386 nan 8.250 nan 0.000 0.444 95 H N 0.575 119.656 119.070 0.018 0.000 2.568 95 H HA 0.131 4.689 4.556 0.003 0.000 0.302 95 H C -0.694 174.658 175.328 0.040 0.000 1.065 95 H CA 0.305 56.368 56.048 0.025 0.000 1.140 95 H CB 0.431 30.205 29.762 0.021 0.000 1.474 95 H HN 0.266 nan 8.280 nan 0.000 0.545 96 D N -0.569 119.883 120.400 0.087 0.000 3.012 96 D HA -0.163 4.478 4.640 0.002 0.000 0.222 96 D C -0.431 175.922 176.300 0.089 0.000 1.167 96 D CA 0.429 54.470 54.000 0.068 0.000 0.854 96 D CB -1.525 39.304 40.800 0.047 0.000 1.107 96 D HN 0.195 nan 8.370 nan 0.000 0.421 97 V N 1.185 121.175 119.914 0.127 0.000 2.508 97 V HA 0.173 4.294 4.120 0.002 0.000 0.281 97 V C -1.673 174.481 176.094 0.101 0.000 1.041 97 V CA -0.950 61.436 62.300 0.142 0.000 1.016 97 V CB 0.961 32.925 31.823 0.235 0.000 0.984 97 V HN -0.090 nan 8.190 nan 0.000 0.478 98 P HA 0.143 nan 4.420 nan 0.000 0.267 98 P C -0.685 176.675 177.300 0.100 0.000 1.209 98 P CA 0.021 63.159 63.100 0.064 0.000 0.763 98 P CB 0.207 31.924 31.700 0.029 0.000 0.816 99 I N 3.354 123.985 120.570 0.102 0.000 2.330 99 I HA 0.125 4.296 4.170 0.002 0.000 0.286 99 I C 1.208 177.416 176.117 0.151 0.000 1.025 99 I CA -0.071 61.304 61.300 0.125 0.000 1.197 99 I CB 0.688 38.737 38.000 0.083 0.000 1.358 99 I HN 0.365 nan 8.210 nan 0.000 0.467 100 D N 5.222 125.760 120.400 0.229 0.000 2.162 100 D HA -0.111 4.530 4.640 0.002 0.000 0.203 100 D C -0.252 176.214 176.300 0.276 0.000 0.967 100 D CA 1.324 55.471 54.000 0.245 0.000 0.840 100 D CB 0.475 41.472 40.800 0.328 0.000 0.972 100 D HN 0.455 nan 8.370 nan 0.000 0.482 101 Y N -0.269 120.129 120.300 0.162 0.000 2.519 101 Y HA 0.415 4.966 4.550 0.002 0.000 0.336 101 Y C -1.959 174.019 175.900 0.129 0.000 1.089 101 Y CA -1.046 57.138 58.100 0.140 0.000 1.025 101 Y CB 1.515 40.082 38.460 0.178 0.000 1.318 101 Y HN -0.175 nan 8.280 nan 0.000 0.452 102 E N 4.766 124.552 120.200 -0.691 0.000 2.313 102 E HA 0.205 4.556 4.350 0.002 0.000 0.280 102 E C -1.765 174.415 176.600 -0.701 0.000 0.898 102 E CA -0.760 55.322 56.400 -0.529 0.000 0.803 102 E CB 1.019 30.594 29.700 -0.209 0.000 1.286 102 E HN 0.760 nan 8.360 nan 0.000 0.401 103 D N 2.579 122.628 120.400 -0.585 0.000 2.377 103 D HA 0.040 4.681 4.640 0.002 0.000 0.245 103 D C 0.698 176.929 176.300 -0.114 0.000 1.196 103 D CA -0.212 53.623 54.000 -0.276 0.000 0.962 103 D CB 0.938 41.749 40.800 0.020 0.000 1.127 103 D HN 0.348 nan 8.370 nan 0.000 0.471 104 E N -0.718 119.457 120.200 -0.042 0.000 2.208 104 E HA -0.114 4.237 4.350 0.002 0.000 0.193 104 E C 1.898 178.501 176.600 0.006 0.000 0.988 104 E CA 1.346 57.736 56.400 -0.018 0.000 0.828 104 E CB -0.033 29.666 29.700 -0.001 0.000 0.763 104 E HN 0.550 nan 8.360 nan 0.000 0.478 105 S N -1.464 114.257 115.700 0.035 0.000 2.436 105 S HA 0.075 4.546 4.470 0.002 0.000 0.228 105 S C 1.767 176.405 174.600 0.064 0.000 1.014 105 S CA 0.687 58.919 58.200 0.054 0.000 0.950 105 S CB 0.213 63.459 63.200 0.076 0.000 0.784 105 S HN 0.334 nan 8.310 nan 0.000 0.504 106 G N 0.412 109.249 108.800 0.062 0.000 2.144 106 G HA2 -0.271 3.691 3.960 0.002 0.000 0.218 106 G HA3 -0.271 3.691 3.960 0.002 0.000 0.218 106 G C 0.256 175.208 174.900 0.087 0.000 0.988 106 G CA 0.261 45.388 45.100 0.045 0.000 0.659 106 G HN 0.593 nan 8.290 nan 0.000 0.522 107 F N 0.580 120.525 119.950 -0.008 0.000 2.234 107 F HA 0.609 5.137 4.527 0.001 0.000 0.296 107 F C 1.073 176.869 175.800 -0.006 0.000 1.089 107 F CA 1.539 59.538 58.000 -0.001 0.000 1.343 107 F CB 0.186 39.197 39.000 0.018 0.000 1.040 107 F HN 0.274 nan 8.300 nan 0.000 0.498 108 M N 0.352 119.855 119.600 -0.161 0.000 2.421 108 M HA 0.596 5.077 4.480 0.002 0.000 0.287 108 M C -2.062 174.193 176.300 -0.075 0.000 1.183 108 M CA -0.489 54.657 55.300 -0.256 0.000 0.916 108 M CB 2.067 34.602 32.600 -0.108 0.000 1.701 108 M HN -0.008 nan 8.290 nan 0.000 0.470 109 A N 2.906 125.639 122.820 -0.144 0.000 2.606 109 A HA 0.872 5.193 4.320 0.002 0.000 0.293 109 A C -2.306 175.205 177.584 -0.122 0.000 1.082 109 A CA -0.513 51.511 52.037 -0.022 0.000 0.685 109 A CB 1.505 20.472 19.000 -0.056 0.000 1.284 109 A HN 0.771 nan 8.150 nan 0.000 0.408 110 F N 0.543 120.584 119.950 0.151 0.000 2.493 110 F HA 0.575 5.102 4.527 0.001 0.000 0.329 110 F C 0.357 176.258 175.800 0.168 0.000 1.126 110 F CA -0.353 57.730 58.000 0.138 0.000 0.937 110 F CB 2.466 41.539 39.000 0.123 0.000 1.146 110 F HN 0.626 nan 8.300 nan 0.000 0.442 111 V N 1.335 121.450 119.914 0.335 0.000 3.046 111 V HA 0.883 5.005 4.120 0.002 0.000 0.316 111 V C -1.240 175.009 176.094 0.257 0.000 1.104 111 V CA -0.950 61.511 62.300 0.269 0.000 1.006 111 V CB 1.864 33.818 31.823 0.220 0.000 1.058 111 V HN 0.404 nan 8.190 nan 0.000 0.440 112 V N 2.977 122.955 119.914 0.106 0.000 2.495 112 V HA 0.465 4.586 4.120 0.002 0.000 0.298 112 V C -0.340 175.592 176.094 -0.270 0.000 1.031 112 V CA -0.357 61.880 62.300 -0.105 0.000 0.871 112 V CB 1.278 32.984 31.823 -0.195 0.000 0.988 112 V HN 1.193 nan 8.190 nan 0.000 0.432 113 D N 5.651 125.812 120.400 -0.400 0.000 2.411 113 D HA 0.263 4.905 4.640 0.002 0.000 0.251 113 D C -1.976 173.996 176.300 -0.547 0.000 1.201 113 D CA -2.042 51.418 54.000 -0.900 0.000 0.996 113 D CB 1.100 41.506 40.800 -0.656 0.000 1.101 113 D HN 0.216 nan 8.370 nan 0.000 0.504 114 P HA -0.048 nan 4.420 nan 0.000 0.221 114 P C 0.332 177.587 177.300 -0.074 0.000 1.145 114 P CA 1.054 64.018 63.100 -0.226 0.000 0.795 114 P CB 0.188 31.801 31.700 -0.146 0.000 0.775 115 D N -2.250 118.152 120.400 0.004 0.000 2.349 115 D HA 0.121 4.762 4.640 0.002 0.000 0.214 115 D C 1.395 177.717 176.300 0.036 0.000 1.063 115 D CA 0.807 54.865 54.000 0.096 0.000 0.847 115 D CB 0.339 41.301 40.800 0.269 0.000 0.933 115 D HN 0.157 nan 8.370 nan 0.000 0.513 116 G N 0.846 109.553 108.800 -0.154 0.000 2.179 116 G HA2 -0.252 3.709 3.960 0.002 0.000 0.220 116 G HA3 -0.252 3.709 3.960 0.002 0.000 0.220 116 G C -0.039 174.349 174.900 -0.853 0.000 0.990 116 G CA -0.468 44.374 45.100 -0.428 0.000 0.646 116 G HN 0.230 nan 8.290 nan 0.000 0.517 117 Y N 0.041 120.112 120.300 -0.382 0.000 2.397 117 Y HA 0.538 5.089 4.550 0.002 0.000 0.335 117 Y C 0.963 176.728 175.900 -0.225 0.000 1.213 117 Y CA -0.225 57.745 58.100 -0.217 0.000 1.391 117 Y CB 0.386 38.922 38.460 0.127 0.000 1.293 117 Y HN 0.203 nan 8.280 nan 0.000 0.557 118 Y N 2.867 123.338 120.300 0.284 0.000 2.308 118 Y HA 0.380 4.930 4.550 0.001 0.000 0.329 118 Y C -0.066 176.059 175.900 0.375 0.000 1.111 118 Y CA -0.588 57.686 58.100 0.290 0.000 1.179 118 Y CB 0.736 39.346 38.460 0.250 0.000 1.201 118 Y HN 0.229 nan 8.280 nan 0.000 0.483 119 I N 2.784 123.645 120.570 0.485 0.000 2.436 119 I HA 0.227 4.398 4.170 0.002 0.000 0.289 119 I C -0.422 175.724 176.117 0.048 0.000 1.010 119 I CA -0.912 60.579 61.300 0.318 0.000 1.098 119 I CB 1.722 39.912 38.000 0.317 0.000 1.266 119 I HN 0.666 nan 8.210 nan 0.000 0.434 120 E N 6.690 126.738 120.200 -0.253 0.000 2.146 120 E HA 0.474 4.825 4.350 0.002 0.000 0.282 120 E C -1.320 175.038 176.600 -0.404 0.000 0.989 120 E CA -0.565 55.352 56.400 -0.805 0.000 0.799 120 E CB 1.145 30.197 29.700 -1.081 0.000 1.088 120 E HN 0.485 nan 8.360 nan 0.000 0.397 121 L N 6.136 127.128 121.223 -0.384 0.000 2.264 121 L HA 0.430 4.771 4.340 0.002 0.000 0.289 121 L C -0.458 176.215 176.870 -0.328 0.000 1.044 121 L CA -0.559 54.134 54.840 -0.245 0.000 0.807 121 L CB 0.706 42.673 42.059 -0.154 0.000 1.192 121 L HN 0.455 nan 8.230 nan 0.000 0.425 122 L N 2.987 124.030 121.223 -0.300 0.000 2.386 122 L HA 0.373 4.714 4.340 0.002 0.000 0.271 122 L C -0.144 176.565 176.870 -0.268 0.000 0.993 122 L CA -0.664 53.926 54.840 -0.416 0.000 0.819 122 L CB 2.265 44.083 42.059 -0.401 0.000 1.294 122 L HN 0.522 nan 8.230 nan 0.000 0.414 123 N N 1.461 120.006 118.700 -0.259 0.000 2.427 123 N HA -0.069 4.672 4.740 0.002 0.000 0.269 123 N C 0.989 176.492 175.510 -0.012 0.000 1.235 123 N CA 0.106 53.114 53.050 -0.070 0.000 0.934 123 N CB 0.730 39.247 38.487 0.049 0.000 1.121 123 N HN 0.684 nan 8.380 nan 0.000 0.480 124 E N 3.658 123.841 120.200 -0.027 0.000 2.106 124 E HA -0.266 4.085 4.350 0.002 0.000 0.192 124 E C 1.488 178.109 176.600 0.034 0.000 0.984 124 E CA 0.957 57.352 56.400 -0.009 0.000 0.806 124 E CB 0.151 29.829 29.700 -0.036 0.000 0.750 124 E HN 0.628 nan 8.360 nan 0.000 0.458 125 K N -0.160 120.260 120.400 0.033 0.000 2.001 125 K HA -0.172 4.149 4.320 0.002 0.000 0.214 125 K C 2.087 178.730 176.600 0.072 0.000 1.050 125 K CA 2.257 58.568 56.287 0.040 0.000 0.934 125 K CB -0.246 32.272 32.500 0.030 0.000 0.718 125 K HN 0.105 nan 8.250 nan 0.000 0.443 126 T N 1.316 115.941 114.554 0.118 0.000 2.720 126 T HA -0.209 4.143 4.350 0.002 0.000 0.268 126 T C 1.705 176.521 174.700 0.193 0.000 1.037 126 T CA 1.740 63.928 62.100 0.147 0.000 1.144 126 T CB -0.240 68.771 68.868 0.239 0.000 0.864 126 T HN 0.266 nan 8.240 nan 0.000 0.444 127 M N 0.819 120.607 119.600 0.312 0.000 2.108 127 M HA -0.031 4.450 4.480 0.002 0.000 0.261 127 M C 1.869 178.251 176.300 0.136 0.000 1.066 127 M CA 1.627 57.103 55.300 0.293 0.000 1.107 127 M CB -0.473 32.245 32.600 0.197 0.000 1.356 127 M HN 0.058 nan 8.290 nan 0.000 0.406 128 M N -0.520 119.134 119.600 0.089 0.000 2.236 128 M HA -0.059 4.422 4.480 0.002 0.000 0.266 128 M C 1.951 178.275 176.300 0.039 0.000 1.070 128 M CA 1.421 56.753 55.300 0.053 0.000 1.137 128 M CB -1.378 31.243 32.600 0.035 0.000 1.378 128 M HN 0.369 nan 8.290 nan 0.000 0.426 129 E N 0.179 120.401 120.200 0.037 0.000 2.058 129 E HA -0.245 4.106 4.350 0.002 0.000 0.194 129 E C 2.049 178.655 176.600 0.011 0.000 0.997 129 E CA 1.313 57.724 56.400 0.018 0.000 0.801 129 E CB -0.103 29.604 29.700 0.011 0.000 0.746 129 E HN 0.185 nan 8.360 nan 0.000 0.450 130 K N 1.227 121.633 120.400 0.011 0.000 2.026 130 K HA -0.103 4.219 4.320 0.002 0.000 0.208 130 K C 1.882 178.491 176.600 0.015 0.000 1.048 130 K CA 1.587 57.871 56.287 -0.004 0.000 0.929 130 K CB -0.608 31.878 32.500 -0.024 0.000 0.713 130 K HN 0.102 nan 8.250 nan 0.000 0.439 131 A N 0.962 123.804 122.820 0.036 0.000 1.883 131 A HA -0.244 4.077 4.320 0.002 0.000 0.217 131 A C 2.227 179.825 177.584 0.022 0.000 1.186 131 A CA 2.114 54.172 52.037 0.035 0.000 0.624 131 A CB -0.751 18.276 19.000 0.044 0.000 0.822 131 A HN 0.623 nan 8.150 nan 0.000 0.444 132 E N -0.209 120.003 120.200 0.019 0.000 2.051 132 E HA -0.155 4.196 4.350 0.002 0.000 0.192 132 E C 2.190 178.794 176.600 0.007 0.000 0.991 132 E CA 1.157 57.565 56.400 0.012 0.000 0.799 132 E CB -0.281 29.425 29.700 0.011 0.000 0.748 132 E HN 0.526 nan 8.360 nan 0.000 0.449 133 A N 1.245 124.068 122.820 0.004 0.000 1.902 133 A HA -0.214 4.108 4.320 0.002 0.000 0.217 133 A C 1.825 179.409 177.584 0.000 0.000 1.181 133 A CA 1.897 53.933 52.037 -0.001 0.000 0.623 133 A CB -0.540 18.456 19.000 -0.007 0.000 0.818 133 A HN 0.288 nan 8.150 nan 0.000 0.443 134 D N -0.359 120.042 120.400 0.003 0.000 2.117 134 D HA -0.143 4.498 4.640 0.002 0.000 0.197 134 D C 2.043 178.347 176.300 0.006 0.000 0.987 134 D CA 1.412 55.414 54.000 0.004 0.000 0.829 134 D CB -0.371 40.434 40.800 0.009 0.000 0.961 134 D HN 0.484 nan 8.370 nan 0.000 0.460 135 M N 0.257 119.862 119.600 0.009 0.000 2.117 135 M HA -0.151 4.331 4.480 0.002 0.000 0.262 135 M C 2.074 178.377 176.300 0.005 0.000 1.065 135 M CA 1.353 56.657 55.300 0.008 0.000 1.114 135 M CB -0.117 32.489 32.600 0.010 0.000 1.361 135 M HN -0.071 nan 8.290 nan 0.000 0.408 136 K N 0.068 120.470 120.400 0.004 0.000 2.025 136 K HA -0.207 4.115 4.320 0.002 0.000 0.207 136 K C 1.909 178.510 176.600 0.001 0.000 1.049 136 K CA 1.581 57.870 56.287 0.003 0.000 0.933 136 K CB -0.259 32.242 32.500 0.002 0.000 0.714 136 K HN 0.352 nan 8.250 nan 0.000 0.438 137 E N 1.344 121.544 120.200 0.001 0.000 2.085 137 E HA -0.246 4.105 4.350 0.002 0.000 0.194 137 E C 1.647 178.248 176.600 0.001 0.000 0.994 137 E CA 1.432 57.831 56.400 -0.000 0.000 0.801 137 E CB 0.139 29.838 29.700 -0.002 0.000 0.743 137 E HN 0.297 nan 8.360 nan 0.000 0.453 138 Q N -1.085 118.716 119.800 0.002 0.000 2.403 138 Q HA 0.110 4.452 4.340 0.002 0.000 0.203 138 Q C 0.818 176.820 176.000 0.003 0.000 0.932 138 Q CA 0.384 56.189 55.803 0.003 0.000 0.945 138 Q CB 0.778 29.518 28.738 0.005 0.000 1.045 138 Q HN 0.489 nan 8.270 nan 0.000 0.511 139 G N 1.284 110.085 108.800 0.003 0.000 2.176 139 G HA2 -0.320 3.641 3.960 0.002 0.000 0.252 139 G HA3 -0.320 3.641 3.960 0.002 0.000 0.252 139 G C 0.740 175.642 174.900 0.003 0.000 1.024 139 G CA 0.809 45.911 45.100 0.003 0.000 0.755 139 G HN 0.480 nan 8.290 nan 0.000 0.507 140 T N -3.423 111.133 114.554 0.004 0.000 3.023 140 T HA 0.661 5.012 4.350 0.002 0.000 0.249 140 T C 1.747 176.450 174.700 0.005 0.000 1.050 140 T CA 1.374 63.477 62.100 0.005 0.000 1.088 140 T CB 0.266 69.138 68.868 0.006 0.000 0.946 140 T HN 1.597 nan 8.240 nan 0.000 0.480 141 A N 0.000 122.823 122.820 0.005 0.000 2.254 141 A HA 0.000 4.321 4.320 0.002 0.000 0.244 141 A CA 0.000 52.040 52.037 0.005 0.000 0.836 141 A CB 0.000 19.003 19.000 0.005 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486