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 2ivq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYKFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 I N 4.919 125.493 120.570 0.007 0.000 2.752 2 I HA 0.101 4.272 4.170 0.002 0.000 0.289 2 I C -0.720 175.401 176.117 0.007 0.000 1.197 2 I CA 0.800 62.105 61.300 0.009 0.000 1.432 2 I CB 0.237 38.243 38.000 0.009 0.000 1.359 2 I HN 0.642 nan 8.210 nan 0.000 0.571 3 Q N 6.102 125.907 119.800 0.008 0.000 2.394 3 Q HA 0.527 4.868 4.340 0.002 0.000 0.273 3 Q C -1.064 174.939 176.000 0.005 0.000 1.089 3 Q CA -0.755 55.052 55.803 0.006 0.000 0.812 3 Q CB 2.212 30.953 28.738 0.006 0.000 1.353 3 Q HN 0.766 nan 8.270 nan 0.000 0.438 4 S N 0.557 116.258 115.700 0.002 0.000 2.569 4 S HA 0.598 5.069 4.470 0.002 0.000 0.280 4 S C -0.618 173.981 174.600 -0.002 0.000 1.111 4 S CA -0.893 57.307 58.200 0.001 0.000 0.887 4 S CB 2.325 65.525 63.200 -0.000 0.000 1.095 4 S HN 0.360 nan 8.310 nan 0.000 0.476 5 Q N 0.918 120.716 119.800 -0.004 0.000 2.214 5 Q HA 0.501 4.842 4.340 0.002 0.000 0.251 5 Q C 0.700 176.696 176.000 -0.007 0.000 0.936 5 Q CA -0.474 55.326 55.803 -0.006 0.000 0.894 5 Q CB 1.677 30.411 28.738 -0.008 0.000 1.252 5 Q HN 0.930 nan 8.270 nan 0.000 0.448 6 I N -2.376 118.190 120.570 -0.007 0.000 4.403 6 I HA 0.350 4.521 4.170 0.002 0.000 0.331 6 I C 0.088 176.200 176.117 -0.008 0.000 1.327 6 I CA -0.180 61.115 61.300 -0.008 0.000 1.175 6 I CB 0.726 38.722 38.000 -0.006 0.000 1.165 6 I HN 0.243 nan 8.210 nan 0.000 0.413 7 N N 2.211 120.906 118.700 -0.008 0.000 2.491 7 N HA 0.274 5.016 4.740 0.002 0.000 0.274 7 N C 0.856 176.360 175.510 -0.010 0.000 1.023 7 N CA -0.788 52.257 53.050 -0.008 0.000 0.902 7 N CB 1.450 39.934 38.487 -0.006 0.000 1.267 7 N HN 0.286 nan 8.380 nan 0.000 0.503 8 R N 2.685 123.178 120.500 -0.012 0.000 2.193 8 R HA -0.023 4.318 4.340 0.002 0.000 0.229 8 R C 0.240 176.533 176.300 -0.011 0.000 1.110 8 R CA 0.886 56.977 56.100 -0.014 0.000 0.988 8 R CB -0.229 30.061 30.300 -0.017 0.000 0.871 8 R HN 0.344 nan 8.270 nan 0.000 0.458 9 N N 1.197 119.892 118.700 -0.009 0.000 2.223 9 N HA -0.088 4.654 4.740 0.002 0.000 0.185 9 N C 1.630 177.137 175.510 -0.005 0.000 1.016 9 N CA 0.980 54.027 53.050 -0.006 0.000 0.863 9 N CB -0.086 38.398 38.487 -0.005 0.000 0.983 9 N HN 0.211 nan 8.380 nan 0.000 0.429 10 I N 1.340 121.907 120.570 -0.005 0.000 2.113 10 I HA -0.200 3.972 4.170 0.002 0.000 0.238 10 I C 2.150 178.265 176.117 -0.004 0.000 1.070 10 I CA 1.208 62.506 61.300 -0.004 0.000 1.332 10 I CB -0.887 37.110 38.000 -0.004 0.000 1.044 10 I HN 0.114 nan 8.210 nan 0.000 0.402 11 R N 0.429 120.925 120.500 -0.007 0.000 2.148 11 R HA -0.031 4.310 4.340 0.002 0.000 0.227 11 R C 2.252 178.548 176.300 -0.007 0.000 1.103 11 R CA 0.799 56.894 56.100 -0.008 0.000 0.983 11 R CB -0.487 29.804 30.300 -0.015 0.000 0.874 11 R HN 0.423 nan 8.270 nan 0.000 0.451 12 L N 0.417 121.636 121.223 -0.007 0.000 2.131 12 L HA -0.125 4.216 4.340 0.002 0.000 0.206 12 L C 1.739 178.610 176.870 0.002 0.000 1.087 12 L CA 0.951 55.788 54.840 -0.005 0.000 0.767 12 L CB -0.452 41.603 42.059 -0.007 0.000 0.917 12 L HN 0.028 nan 8.230 nan 0.000 0.441 13 D N 0.442 120.843 120.400 0.001 0.000 2.104 13 D HA -0.217 4.425 4.640 0.002 0.000 0.194 13 D C 2.080 178.384 176.300 0.007 0.000 0.994 13 D CA 1.195 55.198 54.000 0.004 0.000 0.830 13 D CB -0.200 40.601 40.800 0.002 0.000 0.959 13 D HN 0.115 nan 8.370 nan 0.000 0.452 14 L N 0.967 122.193 121.223 0.006 0.000 2.042 14 L HA -0.109 4.232 4.340 0.002 0.000 0.210 14 L C 2.160 179.039 176.870 0.015 0.000 1.076 14 L CA 1.766 56.612 54.840 0.009 0.000 0.749 14 L CB -0.845 41.218 42.059 0.006 0.000 0.893 14 L HN -0.011 nan 8.230 nan 0.000 0.432 15 A N -0.828 122.000 122.820 0.015 0.000 1.908 15 A HA -0.245 4.076 4.320 0.002 0.000 0.218 15 A C 2.017 179.621 177.584 0.034 0.000 1.181 15 A CA 2.027 54.080 52.037 0.026 0.000 0.627 15 A CB -0.823 18.188 19.000 0.017 0.000 0.818 15 A HN 0.552 nan 8.150 nan 0.000 0.445 16 D N -0.031 120.383 120.400 0.024 0.000 2.117 16 D HA -0.033 4.608 4.640 0.002 0.000 0.198 16 D C 2.287 178.599 176.300 0.020 0.000 0.982 16 D CA 1.437 55.452 54.000 0.024 0.000 0.828 16 D CB -0.496 40.314 40.800 0.017 0.000 0.967 16 D HN 0.425 nan 8.370 nan 0.000 0.464 17 A N 1.045 123.874 122.820 0.016 0.000 1.883 17 A HA -0.180 4.141 4.320 0.002 0.000 0.217 17 A C 2.392 179.984 177.584 0.013 0.000 1.186 17 A CA 1.089 53.133 52.037 0.012 0.000 0.624 17 A CB -0.840 18.165 19.000 0.009 0.000 0.822 17 A HN 0.192 nan 8.150 nan 0.000 0.444 18 I N -0.336 120.247 120.570 0.021 0.000 2.208 18 I HA -0.274 3.898 4.170 0.002 0.000 0.245 18 I C 2.304 178.432 176.117 0.019 0.000 1.097 18 I CA 1.214 62.529 61.300 0.025 0.000 1.363 18 I CB -0.269 37.760 38.000 0.047 0.000 1.051 18 I HN 0.298 nan 8.210 nan 0.000 0.413 19 L N -0.409 120.835 121.223 0.034 0.000 2.201 19 L HA -0.182 4.159 4.340 0.002 0.000 0.212 19 L C 2.447 179.314 176.870 -0.005 0.000 1.105 19 L CA 0.588 55.444 54.840 0.026 0.000 0.775 19 L CB -0.406 41.692 42.059 0.064 0.000 0.913 19 L HN 0.303 nan 8.230 nan 0.000 0.440 20 L N -0.754 120.469 121.223 0.001 0.000 2.023 20 L HA -0.145 4.196 4.340 0.002 0.000 0.205 20 L C 2.733 179.593 176.870 -0.016 0.000 1.073 20 L CA 1.926 56.763 54.840 -0.006 0.000 0.745 20 L CB -0.644 41.415 42.059 0.000 0.000 0.900 20 L HN 0.143 nan 8.230 nan 0.000 0.435 21 S N -0.406 115.285 115.700 -0.014 0.000 2.353 21 S HA -0.336 4.136 4.470 0.002 0.000 0.222 21 S C 2.246 176.824 174.600 -0.037 0.000 1.035 21 S CA 1.998 60.186 58.200 -0.020 0.000 1.025 21 S CB -0.480 62.712 63.200 -0.013 0.000 0.902 21 S HN 0.524 nan 8.310 nan 0.000 0.440 22 K N 0.508 120.876 120.400 -0.054 0.000 2.089 22 K HA -0.169 4.153 4.320 0.002 0.000 0.210 22 K C 2.047 178.587 176.600 -0.100 0.000 1.048 22 K CA 1.585 57.811 56.287 -0.102 0.000 0.926 22 K CB -0.574 31.826 32.500 -0.166 0.000 0.714 22 K HN 0.454 nan 8.250 nan 0.000 0.448 23 A N 0.770 123.547 122.820 -0.070 0.000 1.898 23 A HA -0.090 4.232 4.320 0.002 0.000 0.214 23 A C 1.883 179.442 177.584 -0.041 0.000 1.183 23 A CA 1.389 53.392 52.037 -0.056 0.000 0.622 23 A CB -0.284 18.696 19.000 -0.034 0.000 0.824 23 A HN 0.291 nan 8.150 nan 0.000 0.444 24 K N 0.106 120.486 120.400 -0.033 0.000 2.063 24 K HA -0.126 4.195 4.320 0.002 0.000 0.208 24 K C 1.614 178.197 176.600 -0.028 0.000 1.048 24 K CA 1.720 57.992 56.287 -0.025 0.000 0.928 24 K CB -0.147 32.342 32.500 -0.019 0.000 0.713 24 K HN 0.388 nan 8.250 nan 0.000 0.442 25 K N 0.614 120.993 120.400 -0.036 0.000 2.487 25 K HA -0.060 4.261 4.320 0.002 0.000 0.192 25 K C -0.164 176.409 176.600 -0.044 0.000 1.027 25 K CA 0.418 56.683 56.287 -0.036 0.000 1.054 25 K CB 0.118 32.596 32.500 -0.037 0.000 0.824 25 K HN 0.086 nan 8.250 nan 0.000 0.510 26 D N 1.077 121.446 120.400 -0.052 0.000 2.689 26 D HA -0.166 4.475 4.640 0.002 0.000 0.237 26 D C -1.002 175.256 176.300 -0.071 0.000 1.148 26 D CA 0.524 54.490 54.000 -0.056 0.000 0.656 26 D CB -1.140 39.638 40.800 -0.037 0.000 1.050 26 D HN 0.147 nan 8.370 nan 0.000 0.426 27 L N -0.081 121.080 121.223 -0.103 0.000 2.399 27 L HA 0.537 4.878 4.340 0.002 0.000 0.265 27 L C 1.235 177.990 176.870 -0.192 0.000 1.089 27 L CA -0.563 54.202 54.840 -0.125 0.000 0.802 27 L CB 1.507 43.492 42.059 -0.123 0.000 1.180 27 L HN 0.212 nan 8.230 nan 0.000 0.454 28 S N -0.463 115.143 115.700 -0.156 0.000 2.690 28 S HA 0.442 4.914 4.470 0.002 0.000 0.291 28 S C 0.636 175.120 174.600 -0.194 0.000 1.138 28 S CA -0.657 57.441 58.200 -0.170 0.000 1.013 28 S CB 0.917 64.093 63.200 -0.040 0.000 1.053 28 S HN 0.446 nan 8.310 nan 0.000 0.539 29 F N 0.710 120.666 119.950 0.010 0.000 2.186 29 F HA 0.058 4.587 4.527 0.003 0.000 0.299 29 F C 2.856 178.664 175.800 0.014 0.000 1.090 29 F CA 1.064 59.070 58.000 0.011 0.000 1.307 29 F CB -0.694 38.312 39.000 0.009 0.000 1.019 29 F HN 0.787 nan 8.300 nan 0.000 0.489 30 A N 0.474 123.399 122.820 0.176 0.000 1.884 30 A HA -0.293 4.029 4.320 0.002 0.000 0.219 30 A C 2.039 179.662 177.584 0.065 0.000 1.197 30 A CA 2.287 54.384 52.037 0.100 0.000 0.637 30 A CB -0.955 18.089 19.000 0.072 0.000 0.827 30 A HN 0.443 nan 8.150 nan 0.000 0.450 31 E N -0.581 119.640 120.200 0.036 0.000 2.085 31 E HA -0.165 4.186 4.350 0.002 0.000 0.194 31 E C 1.903 178.518 176.600 0.025 0.000 0.994 31 E CA 1.370 57.780 56.400 0.017 0.000 0.801 31 E CB -0.307 29.387 29.700 -0.010 0.000 0.743 31 E HN 0.720 nan 8.360 nan 0.000 0.453 32 I N 0.841 121.430 120.570 0.033 0.000 2.315 32 I HA -0.242 3.929 4.170 0.002 0.000 0.248 32 I C 2.398 178.559 176.117 0.073 0.000 1.117 32 I CA 0.944 62.273 61.300 0.048 0.000 1.404 32 I CB -0.179 37.858 38.000 0.062 0.000 1.071 32 I HN 0.089 nan 8.210 nan 0.000 0.419 33 A N -0.600 122.277 122.820 0.095 0.000 2.014 33 A HA -0.105 4.216 4.320 0.002 0.000 0.218 33 A C 0.794 178.415 177.584 0.062 0.000 1.163 33 A CA 0.563 52.654 52.037 0.090 0.000 0.652 33 A CB -0.468 18.594 19.000 0.103 0.000 0.808 33 A HN 0.247 nan 8.150 nan 0.000 0.449 34 D N 0.341 120.770 120.400 0.049 0.000 2.570 34 D HA 0.311 4.952 4.640 0.002 0.000 0.243 34 D C 1.183 177.501 176.300 0.029 0.000 1.171 34 D CA 1.846 55.866 54.000 0.033 0.000 0.879 34 D CB -0.038 40.777 40.800 0.025 0.000 1.143 34 D HN 0.598 nan 8.370 nan 0.000 0.511 35 G N 2.203 111.017 108.800 0.024 0.000 2.130 35 G HA2 -0.281 3.680 3.960 0.002 0.000 0.216 35 G HA3 -0.281 3.680 3.960 0.002 0.000 0.216 35 G C 0.921 175.834 174.900 0.022 0.000 0.999 35 G CA 0.629 45.740 45.100 0.019 0.000 0.686 35 G HN 0.603 nan 8.290 nan 0.000 0.515 36 T N -3.715 110.855 114.554 0.027 0.000 2.969 36 T HA 0.463 4.814 4.350 0.002 0.000 0.250 36 T C 2.435 177.143 174.700 0.013 0.000 1.021 36 T CA 1.685 63.803 62.100 0.030 0.000 1.003 36 T CB 0.597 69.499 68.868 0.056 0.000 1.040 36 T HN 2.089 nan 8.240 nan 0.000 0.492 37 G N 1.451 110.254 108.800 0.005 0.000 2.205 37 G HA2 -0.199 3.762 3.960 0.002 0.000 0.261 37 G HA3 -0.199 3.762 3.960 0.002 0.000 0.261 37 G C -0.098 174.785 174.900 -0.029 0.000 0.980 37 G CA 0.345 45.436 45.100 -0.015 0.000 0.632 37 G HN 0.631 nan 8.290 nan 0.000 0.533 38 L N 0.647 121.865 121.223 -0.007 0.000 2.334 38 L HA 0.774 5.115 4.340 0.002 0.000 0.276 38 L C 0.961 177.857 176.870 0.043 0.000 1.014 38 L CA -0.700 54.130 54.840 -0.017 0.000 0.815 38 L CB 1.865 43.943 42.059 0.032 0.000 1.268 38 L HN 0.285 nan 8.230 nan 0.000 0.428 39 A N 1.766 124.611 122.820 0.042 0.000 2.466 39 A HA 0.086 4.408 4.320 0.002 0.000 0.238 39 A C 1.128 178.775 177.584 0.104 0.000 1.074 39 A CA -0.019 52.054 52.037 0.060 0.000 0.774 39 A CB 0.268 19.293 19.000 0.042 0.000 1.015 39 A HN 0.953 nan 8.150 nan 0.000 0.498 40 E N 1.069 121.311 120.200 0.070 0.000 2.065 40 E HA -0.297 4.054 4.350 0.002 0.000 0.201 40 E C 2.288 178.908 176.600 0.034 0.000 1.016 40 E CA 1.758 58.198 56.400 0.066 0.000 0.818 40 E CB -0.220 29.511 29.700 0.052 0.000 0.749 40 E HN 0.827 nan 8.360 nan 0.000 0.453 41 A N 0.529 123.359 122.820 0.017 0.000 1.940 41 A HA -0.213 4.108 4.320 0.002 0.000 0.219 41 A C 1.964 179.550 177.584 0.002 0.000 1.176 41 A CA 1.412 53.436 52.037 -0.022 0.000 0.631 41 A CB -0.755 18.234 19.000 -0.018 0.000 0.814 41 A HN 0.398 nan 8.150 nan 0.000 0.446 42 F N 0.349 120.277 119.950 -0.036 0.000 2.163 42 F HA -0.093 4.436 4.527 0.003 0.000 0.297 42 F C 2.159 177.948 175.800 -0.019 0.000 1.094 42 F CA 1.813 59.800 58.000 -0.021 0.000 1.290 42 F CB -0.013 38.980 39.000 -0.011 0.000 1.017 42 F HN 0.024 nan 8.300 nan 0.000 0.483 43 V N -0.446 119.561 119.914 0.154 0.000 2.548 43 V HA -0.243 3.878 4.120 0.002 0.000 0.249 43 V C 2.233 178.308 176.094 -0.032 0.000 1.055 43 V CA 2.201 64.555 62.300 0.089 0.000 1.065 43 V CB -1.080 30.830 31.823 0.145 0.000 0.681 43 V HN 0.388 nan 8.190 nan 0.000 0.462 44 T N 0.658 115.158 114.554 -0.090 0.000 2.777 44 T HA -0.133 4.218 4.350 0.002 0.000 0.266 44 T C 2.143 176.703 174.700 -0.233 0.000 1.040 44 T CA 1.593 63.551 62.100 -0.236 0.000 1.141 44 T CB -0.424 68.162 68.868 -0.470 0.000 0.868 44 T HN 0.558 nan 8.240 nan 0.000 0.444 45 A N 1.630 124.303 122.820 -0.246 0.000 1.883 45 A HA 0.038 4.359 4.320 0.002 0.000 0.217 45 A C 2.653 180.092 177.584 -0.242 0.000 1.186 45 A CA 2.058 53.943 52.037 -0.252 0.000 0.624 45 A CB -1.203 17.619 19.000 -0.297 0.000 0.822 45 A HN 0.519 nan 8.150 nan 0.000 0.444 46 A N -0.329 122.313 122.820 -0.296 0.000 1.877 46 A HA -0.052 4.269 4.320 0.002 0.000 0.216 46 A C 2.174 179.699 177.584 -0.098 0.000 1.186 46 A CA 1.546 53.454 52.037 -0.216 0.000 0.620 46 A CB -0.653 18.224 19.000 -0.205 0.000 0.822 46 A HN 0.487 nan 8.150 nan 0.000 0.443 47 L N -0.587 120.603 121.223 -0.054 0.000 2.083 47 L HA -0.114 4.227 4.340 0.002 0.000 0.209 47 L C 1.797 178.667 176.870 -0.000 0.000 1.083 47 L CA 0.777 55.624 54.840 0.011 0.000 0.752 47 L CB -0.439 41.678 42.059 0.098 0.000 0.899 47 L HN 0.341 nan 8.230 nan 0.000 0.433 48 L N -0.085 121.112 121.223 -0.044 0.000 2.645 48 L HA 0.157 4.498 4.340 0.002 0.000 0.235 48 L C 1.306 178.143 176.870 -0.056 0.000 1.150 48 L CA 0.466 55.278 54.840 -0.047 0.000 0.911 48 L CB -0.667 41.340 42.059 -0.087 0.000 1.077 48 L HN 0.507 nan 8.230 nan 0.000 0.438 49 G N -0.028 108.736 108.800 -0.061 0.000 2.141 49 G HA2 -0.241 3.721 3.960 0.002 0.000 0.242 49 G HA3 -0.241 3.721 3.960 0.002 0.000 0.242 49 G C 0.678 175.532 174.900 -0.075 0.000 0.982 49 G CA -0.010 45.056 45.100 -0.057 0.000 0.662 49 G HN 0.378 nan 8.290 nan 0.000 0.527 50 Q N -0.803 118.930 119.800 -0.112 0.000 2.194 50 Q HA 0.283 4.624 4.340 0.002 0.000 0.214 50 Q C 0.647 176.548 176.000 -0.165 0.000 0.838 50 Q CA 0.617 56.348 55.803 -0.121 0.000 0.972 50 Q CB 0.903 29.566 28.738 -0.124 0.000 1.131 50 Q HN 0.655 nan 8.270 nan 0.000 0.498 51 Q N -0.634 119.042 119.800 -0.207 0.000 2.522 51 Q HA 0.656 4.997 4.340 0.002 0.000 0.285 51 Q C -1.369 174.537 176.000 -0.156 0.000 0.982 51 Q CA -0.494 55.145 55.803 -0.272 0.000 0.805 51 Q CB 1.967 30.251 28.738 -0.756 0.000 1.457 51 Q HN 0.083 nan 8.270 nan 0.000 0.394 52 A N 1.678 124.481 122.820 -0.029 0.000 2.310 52 A HA 0.738 5.059 4.320 0.002 0.000 0.299 52 A C -0.473 177.187 177.584 0.128 0.000 1.147 52 A CA -0.415 51.647 52.037 0.041 0.000 0.818 52 A CB 0.392 19.431 19.000 0.065 0.000 1.096 52 A HN 0.553 nan 8.150 nan 0.000 0.495 53 L N 2.932 124.218 121.223 0.105 0.000 2.325 53 L HA 0.385 4.726 4.340 0.002 0.000 0.279 53 L C -1.998 174.940 176.870 0.113 0.000 1.054 53 L CA -2.001 52.935 54.840 0.160 0.000 0.804 53 L CB 1.302 43.428 42.059 0.112 0.000 1.200 53 L HN 0.472 nan 8.230 nan 0.000 0.436 54 P HA 0.006 nan 4.420 nan 0.000 0.270 54 P C 0.191 177.519 177.300 0.046 0.000 1.227 54 P CA -0.155 62.979 63.100 0.057 0.000 0.788 54 P CB 0.672 32.392 31.700 0.034 0.000 0.926 55 A N 1.568 124.407 122.820 0.031 0.000 1.883 55 A HA -0.239 4.082 4.320 0.002 0.000 0.217 55 A C 1.790 179.389 177.584 0.025 0.000 1.186 55 A CA 2.121 54.174 52.037 0.026 0.000 0.624 55 A CB -1.362 17.649 19.000 0.018 0.000 0.822 55 A HN 0.492 nan 8.150 nan 0.000 0.444 56 D N -0.070 120.344 120.400 0.022 0.000 2.092 56 D HA -0.072 4.569 4.640 0.002 0.000 0.193 56 D C 2.316 178.633 176.300 0.027 0.000 0.994 56 D CA 1.729 55.741 54.000 0.020 0.000 0.828 56 D CB -0.586 40.223 40.800 0.014 0.000 0.963 56 D HN 0.405 nan 8.370 nan 0.000 0.450 57 A N 1.058 123.900 122.820 0.036 0.000 1.908 57 A HA -0.138 4.183 4.320 0.002 0.000 0.218 57 A C 2.327 179.940 177.584 0.049 0.000 1.181 57 A CA 2.656 54.723 52.037 0.049 0.000 0.627 57 A CB -0.900 18.144 19.000 0.073 0.000 0.818 57 A HN 0.250 nan 8.150 nan 0.000 0.445 58 A N -0.315 122.534 122.820 0.048 0.000 1.908 58 A HA -0.211 4.110 4.320 0.002 0.000 0.218 58 A C 2.260 179.862 177.584 0.030 0.000 1.181 58 A CA 1.673 53.734 52.037 0.040 0.000 0.627 58 A CB -0.487 18.534 19.000 0.036 0.000 0.818 58 A HN 0.581 nan 8.150 nan 0.000 0.445 59 R N -1.409 119.106 120.500 0.026 0.000 2.092 59 R HA -0.026 4.316 4.340 0.002 0.000 0.231 59 R C 2.129 178.440 176.300 0.020 0.000 1.119 59 R CA 1.270 57.382 56.100 0.020 0.000 0.970 59 R CB -0.477 29.832 30.300 0.016 0.000 0.864 59 R HN 0.495 nan 8.270 nan 0.000 0.440 60 L N 0.807 122.044 121.223 0.023 0.000 2.005 60 L HA -0.156 4.186 4.340 0.002 0.000 0.207 60 L C 2.406 179.291 176.870 0.025 0.000 1.072 60 L CA 1.355 56.209 54.840 0.023 0.000 0.744 60 L CB -0.295 41.779 42.059 0.026 0.000 0.895 60 L HN 0.040 nan 8.230 nan 0.000 0.433 61 V N -2.771 117.163 119.914 0.033 0.000 2.407 61 V HA -0.078 4.044 4.120 0.002 0.000 0.248 61 V C 2.322 178.431 176.094 0.025 0.000 1.055 61 V CA 1.707 64.028 62.300 0.035 0.000 1.049 61 V CB -2.054 29.799 31.823 0.050 0.000 0.662 61 V HN 0.437 nan 8.190 nan 0.000 0.455 62 G N -0.079 108.735 108.800 0.023 0.000 2.432 62 G HA2 -0.095 3.866 3.960 0.002 0.000 0.219 62 G HA3 -0.095 3.866 3.960 0.002 0.000 0.219 62 G C 1.683 176.590 174.900 0.012 0.000 1.135 62 G CA 1.140 46.251 45.100 0.017 0.000 0.767 62 G HN 0.893 nan 8.290 nan 0.000 0.550 63 A N 0.581 123.408 122.820 0.011 0.000 1.929 63 A HA 0.132 4.453 4.320 0.002 0.000 0.216 63 A C 2.267 179.853 177.584 0.004 0.000 1.176 63 A CA 1.755 53.796 52.037 0.007 0.000 0.628 63 A CB -0.248 18.757 19.000 0.007 0.000 0.816 63 A HN 0.344 nan 8.150 nan 0.000 0.444 64 K N -0.590 119.814 120.400 0.006 0.000 2.097 64 K HA 0.040 4.361 4.320 0.002 0.000 0.206 64 K C 1.169 177.765 176.600 -0.006 0.000 1.049 64 K CA 1.172 57.459 56.287 -0.000 0.000 0.933 64 K CB -0.193 32.308 32.500 0.002 0.000 0.717 64 K HN 0.432 nan 8.250 nan 0.000 0.442 65 L N 0.146 121.368 121.223 -0.002 0.000 2.607 65 L HA 0.074 4.416 4.340 0.002 0.000 0.228 65 L C -0.205 176.662 176.870 -0.004 0.000 1.123 65 L CA -0.180 54.656 54.840 -0.006 0.000 0.890 65 L CB 0.049 42.108 42.059 -0.001 0.000 1.103 65 L HN 0.201 nan 8.230 nan 0.000 0.468 66 D N 1.084 121.483 120.400 -0.001 0.000 2.689 66 D HA -0.208 4.433 4.640 0.002 0.000 0.237 66 D C -0.268 176.033 176.300 0.002 0.000 1.148 66 D CA 0.544 54.544 54.000 -0.000 0.000 0.656 66 D CB -0.797 40.001 40.800 -0.003 0.000 1.050 66 D HN 0.170 nan 8.370 nan 0.000 0.426 67 L N 0.667 121.893 121.223 0.005 0.000 2.395 67 L HA 0.340 4.681 4.340 0.002 0.000 0.269 67 L C 1.326 178.199 176.870 0.006 0.000 1.133 67 L CA -0.845 53.999 54.840 0.006 0.000 0.812 67 L CB 0.651 42.716 42.059 0.010 0.000 1.125 67 L HN 0.200 nan 8.230 nan 0.000 0.452 68 D N 0.607 121.010 120.400 0.005 0.000 2.414 68 D HA 0.002 4.644 4.640 0.002 0.000 0.251 68 D C 0.598 176.902 176.300 0.006 0.000 1.252 68 D CA -0.337 53.666 54.000 0.005 0.000 0.999 68 D CB 0.667 41.469 40.800 0.004 0.000 1.093 68 D HN 0.358 nan 8.370 nan 0.000 0.515 69 E N -0.502 119.701 120.200 0.006 0.000 2.112 69 E HA -0.105 4.246 4.350 0.002 0.000 0.190 69 E C 1.390 177.995 176.600 0.007 0.000 0.979 69 E CA 0.781 57.184 56.400 0.006 0.000 0.814 69 E CB -0.235 29.468 29.700 0.006 0.000 0.762 69 E HN 0.478 nan 8.360 nan 0.000 0.460 70 D N 0.603 121.006 120.400 0.006 0.000 2.104 70 D HA -0.107 4.534 4.640 0.002 0.000 0.194 70 D C 2.051 178.355 176.300 0.006 0.000 0.994 70 D CA 1.208 55.211 54.000 0.005 0.000 0.830 70 D CB -0.282 40.521 40.800 0.004 0.000 0.959 70 D HN -0.026 nan 8.370 nan 0.000 0.452 71 S N 0.079 115.783 115.700 0.007 0.000 2.359 71 S HA -0.129 4.342 4.470 0.002 0.000 0.224 71 S C 2.197 176.804 174.600 0.011 0.000 1.035 71 S CA 0.586 58.791 58.200 0.008 0.000 1.018 71 S CB -0.272 62.934 63.200 0.009 0.000 0.876 71 S HN 0.261 nan 8.310 nan 0.000 0.448 72 I N 0.936 121.513 120.570 0.012 0.000 2.163 72 I HA -0.215 3.956 4.170 0.002 0.000 0.243 72 I C 2.326 178.451 176.117 0.015 0.000 1.085 72 I CA 0.941 62.250 61.300 0.015 0.000 1.347 72 I CB -0.292 37.717 38.000 0.014 0.000 1.044 72 I HN 0.236 nan 8.210 nan 0.000 0.408 73 L N 0.597 121.827 121.223 0.012 0.000 2.017 73 L HA -0.189 4.152 4.340 0.002 0.000 0.208 73 L C 2.297 179.174 176.870 0.010 0.000 1.073 73 L CA 1.798 56.645 54.840 0.011 0.000 0.745 73 L CB -0.524 41.540 42.059 0.009 0.000 0.894 73 L HN 0.128 nan 8.230 nan 0.000 0.432 74 L N -1.064 120.164 121.223 0.008 0.000 2.042 74 L HA -0.267 4.074 4.340 0.002 0.000 0.210 74 L C 2.462 179.336 176.870 0.007 0.000 1.076 74 L CA 1.298 56.142 54.840 0.006 0.000 0.749 74 L CB -0.573 41.489 42.059 0.004 0.000 0.893 74 L HN 0.306 nan 8.230 nan 0.000 0.432 75 L N -0.802 120.427 121.223 0.010 0.000 2.450 75 L HA -0.216 4.125 4.340 0.002 0.000 0.224 75 L C 2.217 179.097 176.870 0.018 0.000 1.149 75 L CA 0.930 55.777 54.840 0.011 0.000 0.816 75 L CB -0.277 41.793 42.059 0.018 0.000 0.932 75 L HN 0.393 nan 8.230 nan 0.000 0.449 76 Q N -1.257 118.556 119.800 0.021 0.000 2.384 76 Q HA 0.157 4.498 4.340 0.002 0.000 0.207 76 Q C 0.523 176.536 176.000 0.023 0.000 0.904 76 Q CA -0.111 55.708 55.803 0.028 0.000 0.933 76 Q CB 0.413 29.166 28.738 0.026 0.000 1.077 76 Q HN 0.430 nan 8.270 nan 0.000 0.522 77 M N 1.150 120.758 119.600 0.014 0.000 2.248 77 M HA 0.085 4.566 4.480 0.002 0.000 0.337 77 M C -0.011 176.294 176.300 0.008 0.000 1.121 77 M CA -0.070 55.236 55.300 0.009 0.000 1.155 77 M CB 0.567 33.169 32.600 0.004 0.000 1.514 77 M HN -0.012 nan 8.290 nan 0.000 0.452 78 I N 4.670 125.245 120.570 0.009 0.000 2.452 78 I HA 0.186 4.358 4.170 0.002 0.000 0.287 78 I C -1.841 174.273 176.117 -0.005 0.000 1.079 78 I CA -2.464 58.840 61.300 0.007 0.000 1.387 78 I CB -0.326 37.680 38.000 0.010 0.000 1.404 78 I HN 0.305 nan 8.210 nan 0.000 0.522 79 P HA 0.118 nan 4.420 nan 0.000 0.276 79 P C -0.448 176.840 177.300 -0.020 0.000 1.261 79 P CA -0.703 62.384 63.100 -0.022 0.000 0.800 79 P CB 1.249 32.926 31.700 -0.037 0.000 1.066 80 L N 2.594 123.805 121.223 -0.021 0.000 2.302 80 L HA 0.238 4.579 4.340 0.002 0.000 0.285 80 L C 0.411 177.265 176.870 -0.027 0.000 1.090 80 L CA -0.216 54.611 54.840 -0.020 0.000 0.866 80 L CB -0.825 41.224 42.059 -0.017 0.000 1.244 80 L HN 0.387 nan 8.230 nan 0.000 0.435 81 R N 3.399 123.880 120.500 -0.031 0.000 2.539 81 R HA 0.607 4.949 4.340 0.002 0.000 0.275 81 R C 0.086 176.364 176.300 -0.037 0.000 1.077 81 R CA -0.016 56.060 56.100 -0.040 0.000 1.097 81 R CB 0.915 31.187 30.300 -0.046 0.000 1.018 81 R HN 0.847 nan 8.270 nan 0.000 0.483 82 G N 0.610 109.385 108.800 -0.041 0.000 2.588 82 G HA2 -0.100 3.862 3.960 0.002 0.000 0.239 82 G HA3 -0.100 3.862 3.960 0.002 0.000 0.239 82 G C 0.171 175.051 174.900 -0.033 0.000 1.275 82 G CA -0.451 44.628 45.100 -0.036 0.000 1.181 82 G HN 0.841 nan 8.290 nan 0.000 0.595 83 C N 1.466 120.744 119.300 -0.036 0.000 2.590 83 C HA 0.533 4.994 4.460 0.002 0.000 0.272 83 C C 1.388 176.366 174.990 -0.021 0.000 1.338 83 C CA -0.347 58.652 59.018 -0.032 0.000 1.746 83 C CB -1.096 26.618 27.740 -0.042 0.000 2.020 83 C HN 0.622 nan 8.230 nan 0.000 0.531 84 I N 3.128 123.686 120.570 -0.020 0.000 2.452 84 I HA 0.119 4.291 4.170 0.002 0.000 0.287 84 I C 1.404 177.510 176.117 -0.019 0.000 1.079 84 I CA 0.393 61.682 61.300 -0.017 0.000 1.387 84 I CB 0.539 38.525 38.000 -0.023 0.000 1.404 84 I HN 0.221 nan 8.210 nan 0.000 0.522 85 D N 4.196 124.588 120.400 -0.014 0.000 2.116 85 D HA -0.242 4.399 4.640 0.002 0.000 0.193 85 D C 0.659 176.948 176.300 -0.018 0.000 0.998 85 D CA 1.719 55.711 54.000 -0.013 0.000 0.836 85 D CB 0.227 41.022 40.800 -0.009 0.000 0.951 85 D HN 0.594 nan 8.370 nan 0.000 0.449 86 D N -1.710 118.675 120.400 -0.024 0.000 2.846 86 D HA 0.234 4.876 4.640 0.002 0.000 0.279 86 D C 0.101 176.375 176.300 -0.044 0.000 1.222 86 D CA -0.289 53.694 54.000 -0.028 0.000 0.769 86 D CB -0.177 40.609 40.800 -0.024 0.000 1.299 86 D HN 0.170 nan 8.370 nan 0.000 0.537 87 R N -0.204 120.268 120.500 -0.047 0.000 2.351 87 R HA -0.213 4.128 4.340 0.002 0.000 0.152 87 R C 0.111 176.325 176.300 -0.144 0.000 0.888 87 R CA 1.597 57.657 56.100 -0.067 0.000 1.886 87 R CB -1.191 29.079 30.300 -0.050 0.000 0.907 87 R HN 0.310 nan 8.270 nan 0.000 0.665 88 I N 2.143 122.607 120.570 -0.177 0.000 2.406 88 I HA 0.352 4.523 4.170 0.002 0.000 0.290 88 I C -2.219 173.817 176.117 -0.134 0.000 0.999 88 I CA -2.969 58.142 61.300 -0.316 0.000 1.124 88 I CB 1.037 38.855 38.000 -0.303 0.000 1.289 88 I HN -0.095 nan 8.210 nan 0.000 0.441 89 P HA 0.238 nan 4.420 nan 0.000 0.275 89 P C 0.907 178.266 177.300 0.098 0.000 1.228 89 P CA -0.148 62.980 63.100 0.047 0.000 0.786 89 P CB 0.655 32.422 31.700 0.110 0.000 0.927 90 T N -2.467 112.117 114.554 0.049 0.000 3.044 90 T HA 0.016 4.368 4.350 0.002 0.000 0.255 90 T C 0.514 175.233 174.700 0.032 0.000 1.073 90 T CA 0.217 62.325 62.100 0.014 0.000 1.125 90 T CB -0.553 68.311 68.868 -0.007 0.000 0.908 90 T HN 0.314 nan 8.240 nan 0.000 0.480 91 D N 2.868 123.312 120.400 0.072 0.000 2.343 91 D HA 0.245 4.887 4.640 0.002 0.000 0.255 91 D C -1.644 174.727 176.300 0.119 0.000 1.187 91 D CA -2.236 51.810 54.000 0.077 0.000 0.875 91 D CB 1.505 42.354 40.800 0.081 0.000 1.136 91 D HN -0.030 nan 8.370 nan 0.000 0.469 92 P HA -0.148 nan 4.420 nan 0.000 0.216 92 P C 1.023 178.398 177.300 0.126 0.000 1.150 92 P CA 1.240 64.402 63.100 0.102 0.000 0.843 92 P CB 0.206 31.934 31.700 0.047 0.000 0.787 93 T N -1.173 113.450 114.554 0.115 0.000 2.737 93 T HA -0.107 4.244 4.350 0.002 0.000 0.265 93 T C 1.793 176.625 174.700 0.219 0.000 1.038 93 T CA 1.403 63.581 62.100 0.131 0.000 1.144 93 T CB -0.723 68.229 68.868 0.140 0.000 0.866 93 T HN 0.100 nan 8.240 nan 0.000 0.434 94 M N -0.223 119.525 119.600 0.246 0.000 2.175 94 M HA -0.026 4.456 4.480 0.002 0.000 0.264 94 M C 2.187 178.660 176.300 0.289 0.000 1.063 94 M CA 1.476 56.963 55.300 0.312 0.000 1.119 94 M CB -0.436 32.278 32.600 0.191 0.000 1.377 94 M HN 0.237 nan 8.290 nan 0.000 0.415 95 Y N 1.407 121.784 120.300 0.130 0.000 2.274 95 Y HA -0.217 4.330 4.550 -0.004 0.000 0.290 95 Y C 2.183 178.152 175.900 0.114 0.000 1.145 95 Y CA 1.538 59.715 58.100 0.127 0.000 1.203 95 Y CB -0.006 38.499 38.460 0.074 0.000 0.984 95 Y HN -0.007 nan 8.280 nan 0.000 0.533 96 K N -0.102 120.295 120.400 -0.006 0.000 2.147 96 K HA -0.158 4.163 4.320 0.002 0.000 0.205 96 K C 1.852 178.248 176.600 -0.340 0.000 1.049 96 K CA 1.431 57.594 56.287 -0.206 0.000 0.936 96 K CB -0.754 31.568 32.500 -0.297 0.000 0.722 96 K HN 0.409 nan 8.250 nan 0.000 0.446 97 F N -0.381 119.556 119.950 -0.021 0.000 2.134 97 F HA -0.226 4.301 4.527 -0.001 0.000 0.299 97 F C 2.462 178.219 175.800 -0.072 0.000 1.097 97 F CA 1.080 59.065 58.000 -0.024 0.000 1.264 97 F CB -0.757 38.247 39.000 0.008 0.000 1.001 97 F HN 0.029 nan 8.300 nan 0.000 0.479 98 Y N 1.163 121.402 120.300 -0.101 0.000 2.165 98 Y HA -0.277 4.277 4.550 0.006 0.000 0.286 98 Y C 2.473 178.180 175.900 -0.321 0.000 1.155 98 Y CA 2.036 59.985 58.100 -0.251 0.000 1.164 98 Y CB -0.567 37.658 38.460 -0.392 0.000 0.978 98 Y HN 0.180 nan 8.280 nan 0.000 0.513 99 E N -0.356 119.548 120.200 -0.492 0.000 2.150 99 E HA -0.227 4.125 4.350 0.002 0.000 0.193 99 E C 2.095 178.582 176.600 -0.188 0.000 0.985 99 E CA 1.382 57.580 56.400 -0.336 0.000 0.814 99 E CB -0.192 29.423 29.700 -0.142 0.000 0.752 99 E HN 0.570 nan 8.360 nan 0.000 0.466 100 M N 0.322 119.859 119.600 -0.104 0.000 2.149 100 M HA -0.192 4.289 4.480 0.002 0.000 0.261 100 M C 2.233 178.553 176.300 0.033 0.000 1.064 100 M CA 1.282 56.613 55.300 0.051 0.000 1.102 100 M CB -0.177 32.467 32.600 0.073 0.000 1.369 100 M HN 0.206 nan 8.290 nan 0.000 0.408 101 L N -0.565 120.589 121.223 -0.115 0.000 2.017 101 L HA -0.215 4.127 4.340 0.002 0.000 0.208 101 L C 2.689 179.420 176.870 -0.230 0.000 1.073 101 L CA 1.090 55.831 54.840 -0.165 0.000 0.745 101 L CB -0.943 40.958 42.059 -0.265 0.000 0.894 101 L HN 0.354 nan 8.230 nan 0.000 0.432 102 Q N -0.248 119.324 119.800 -0.380 0.000 2.234 102 Q HA -0.143 4.198 4.340 0.002 0.000 0.206 102 Q C 2.246 178.124 176.000 -0.204 0.000 0.980 102 Q CA 1.314 56.944 55.803 -0.287 0.000 0.869 102 Q CB -0.122 28.444 28.738 -0.288 0.000 0.912 102 Q HN 0.446 nan 8.270 nan 0.000 0.436 103 V N -1.573 118.210 119.914 -0.219 0.000 2.685 103 V HA -0.109 4.012 4.120 0.002 0.000 0.244 103 V C 1.067 176.845 176.094 -0.527 0.000 1.054 103 V CA 1.146 63.213 62.300 -0.387 0.000 1.076 103 V CB -0.277 31.251 31.823 -0.492 0.000 0.725 103 V HN 0.240 nan 8.190 nan 0.000 0.467 104 Y N 0.321 120.581 120.300 -0.066 0.000 2.481 104 Y HA 0.393 4.944 4.550 0.002 0.000 0.247 104 Y C 2.241 178.113 175.900 -0.047 0.000 1.151 104 Y CA 0.330 58.403 58.100 -0.045 0.000 1.238 104 Y CB 0.181 38.621 38.460 -0.033 0.000 1.179 104 Y HN 0.199 nan 8.280 nan 0.000 0.524 105 G N 0.444 109.260 108.800 0.025 0.000 2.440 105 G HA2 -0.321 3.640 3.960 0.002 0.000 0.218 105 G HA3 -0.321 3.640 3.960 0.002 0.000 0.218 105 G C 1.769 176.676 174.900 0.011 0.000 1.154 105 G CA 1.939 47.042 45.100 0.005 0.000 0.767 105 G HN 0.419 nan 8.290 nan 0.000 0.552 106 T N -2.028 112.527 114.554 0.002 0.000 2.951 106 T HA -0.031 4.321 4.350 0.002 0.000 0.268 106 T C 2.291 177.009 174.700 0.029 0.000 1.073 106 T CA 1.810 63.916 62.100 0.011 0.000 1.134 106 T CB -0.453 68.416 68.868 0.002 0.000 0.884 106 T HN 0.153 nan 8.240 nan 0.000 0.479 107 T N 2.451 117.038 114.554 0.056 0.000 2.777 107 T HA 0.145 4.497 4.350 0.002 0.000 0.266 107 T C 1.873 176.613 174.700 0.066 0.000 1.040 107 T CA 1.007 63.160 62.100 0.088 0.000 1.141 107 T CB -0.473 68.510 68.868 0.191 0.000 0.868 107 T HN 0.288 nan 8.240 nan 0.000 0.444 108 L N 0.772 122.033 121.223 0.064 0.000 2.046 108 L HA -0.111 4.231 4.340 0.002 0.000 0.208 108 L C 2.693 179.541 176.870 -0.036 0.000 1.077 108 L CA 1.397 56.250 54.840 0.023 0.000 0.747 108 L CB -0.503 41.569 42.059 0.022 0.000 0.896 108 L HN 0.215 nan 8.230 nan 0.000 0.432 109 K N 0.508 120.875 120.400 -0.056 0.000 1.978 109 K HA -0.256 4.065 4.320 0.002 0.000 0.214 109 K C 2.185 178.664 176.600 -0.202 0.000 1.049 109 K CA 1.694 57.885 56.287 -0.161 0.000 0.939 109 K CB -0.262 32.203 32.500 -0.057 0.000 0.721 109 K HN 0.235 nan 8.250 nan 0.000 0.441 110 A N 1.481 124.285 122.820 -0.028 0.000 1.915 110 A HA -0.226 4.095 4.320 0.002 0.000 0.220 110 A C 2.223 179.826 177.584 0.030 0.000 1.198 110 A CA 2.041 54.103 52.037 0.042 0.000 0.647 110 A CB -0.858 18.174 19.000 0.053 0.000 0.825 110 A HN 0.417 nan 8.150 nan 0.000 0.456 111 L N -0.982 120.250 121.223 0.015 0.000 2.131 111 L HA -0.093 4.248 4.340 0.002 0.000 0.206 111 L C 2.500 179.409 176.870 0.065 0.000 1.087 111 L CA 0.686 55.547 54.840 0.035 0.000 0.767 111 L CB -0.459 41.624 42.059 0.040 0.000 0.917 111 L HN 0.257 nan 8.230 nan 0.000 0.441 112 V N -0.492 119.440 119.914 0.031 0.000 2.392 112 V HA -0.302 3.820 4.120 0.002 0.000 0.249 112 V C 2.516 178.700 176.094 0.150 0.000 1.059 112 V CA 1.660 64.028 62.300 0.113 0.000 1.051 112 V CB -0.731 31.047 31.823 -0.075 0.000 0.658 112 V HN 0.460 nan 8.190 nan 0.000 0.455 113 H N -0.385 118.772 119.070 0.145 0.000 2.403 113 H HA -0.067 4.490 4.556 0.001 0.000 0.298 113 H C 2.291 177.658 175.328 0.066 0.000 1.059 113 H CA 1.604 57.723 56.048 0.118 0.000 1.363 113 H CB -0.125 29.692 29.762 0.091 0.000 1.410 113 H HN 0.581 nan 8.280 nan 0.000 0.528 114 E N 1.362 121.650 120.200 0.146 0.000 2.058 114 E HA -0.159 4.193 4.350 0.002 0.000 0.194 114 E C 1.810 178.390 176.600 -0.033 0.000 0.997 114 E CA 1.404 57.836 56.400 0.053 0.000 0.801 114 E CB 0.205 29.923 29.700 0.031 0.000 0.746 114 E HN 0.333 nan 8.360 nan 0.000 0.450 115 K N -1.185 119.162 120.400 -0.088 0.000 2.137 115 K HA -0.013 4.308 4.320 0.002 0.000 0.202 115 K C 1.714 177.945 176.600 -0.614 0.000 1.052 115 K CA 1.084 57.159 56.287 -0.354 0.000 0.961 115 K CB 0.106 32.313 32.500 -0.488 0.000 0.741 115 K HN 0.173 nan 8.250 nan 0.000 0.452 116 F N -0.420 119.366 119.950 -0.274 0.000 2.490 116 F HA 0.267 4.795 4.527 0.003 0.000 0.280 116 F C 1.195 176.756 175.800 -0.399 0.000 1.030 116 F CA 0.275 57.907 58.000 -0.613 0.000 1.367 116 F CB 0.689 38.869 39.000 -1.366 0.000 1.131 116 F HN 0.112 nan 8.300 nan 0.000 0.632 117 G N 0.045 108.912 108.800 0.112 0.000 2.331 117 G HA2 -0.069 3.893 3.960 0.002 0.000 0.402 117 G HA3 -0.069 3.893 3.960 0.002 0.000 0.402 117 G C -1.847 173.339 174.900 0.476 0.000 1.275 117 G CA -0.968 44.290 45.100 0.263 0.000 1.003 117 G HN -0.011 nan 8.290 nan 0.000 0.500 118 D N 0.960 121.540 120.400 0.301 0.000 2.346 118 D HA 0.561 5.202 4.640 0.002 0.000 0.260 118 D C 0.804 177.270 176.300 0.278 0.000 1.252 118 D CA 2.191 56.295 54.000 0.175 0.000 0.895 118 D CB 0.273 41.076 40.800 0.006 0.000 1.097 118 D HN 1.529 nan 8.370 nan 0.000 0.489 119 G N 2.215 111.222 108.800 0.344 0.000 2.399 119 G HA2 0.344 4.305 3.960 0.002 0.000 0.256 119 G HA3 0.344 4.305 3.960 0.002 0.000 0.256 119 G C -1.169 173.839 174.900 0.181 0.000 1.236 119 G CA -0.185 44.995 45.100 0.134 0.000 0.914 119 G HN 0.673 nan 8.290 nan 0.000 0.482 120 I N -2.166 118.407 120.570 0.005 0.000 2.865 120 I HA 0.762 4.933 4.170 0.002 0.000 0.302 120 I C -0.897 175.195 176.117 -0.041 0.000 1.140 120 I CA -1.496 59.804 61.300 -0.000 0.000 1.021 120 I CB 2.210 40.190 38.000 -0.033 0.000 1.233 120 I HN 0.371 nan 8.210 nan 0.000 0.427 121 I N 2.805 123.345 120.570 -0.050 0.000 2.371 121 I HA 0.220 4.391 4.170 0.002 0.000 0.290 121 I C 0.849 176.933 176.117 -0.054 0.000 1.028 121 I CA 0.164 61.423 61.300 -0.069 0.000 1.345 121 I CB 0.945 38.897 38.000 -0.080 0.000 1.407 121 I HN 0.734 nan 8.210 nan 0.000 0.501 122 S N 4.322 120.005 115.700 -0.029 0.000 2.560 122 S HA 0.296 4.767 4.470 0.002 0.000 0.284 122 S C 0.984 175.541 174.600 -0.071 0.000 1.327 122 S CA 0.020 58.203 58.200 -0.030 0.000 1.055 122 S CB 0.733 63.943 63.200 0.018 0.000 0.868 122 S HN 0.756 nan 8.310 nan 0.000 0.506 123 A N 4.715 127.410 122.820 -0.208 0.000 2.348 123 A HA 0.304 4.625 4.320 0.002 0.000 0.224 123 A C 1.258 178.720 177.584 -0.203 0.000 1.227 123 A CA -0.109 51.631 52.037 -0.495 0.000 0.885 123 A CB -0.060 18.667 19.000 -0.455 0.000 0.933 123 A HN 0.735 nan 8.150 nan 0.000 0.506 124 I N -0.940 119.614 120.570 -0.026 0.000 3.366 124 I HA 0.087 4.259 4.170 0.002 0.000 0.267 124 I C 0.354 176.537 176.117 0.110 0.000 1.149 124 I CA 0.522 61.845 61.300 0.039 0.000 1.436 124 I CB -0.828 37.175 38.000 0.005 0.000 1.379 124 I HN 0.227 nan 8.210 nan 0.000 0.460 125 N N 2.046 120.803 118.700 0.095 0.000 2.739 125 N HA 0.068 4.809 4.740 0.002 0.000 0.266 125 N C -1.392 174.237 175.510 0.197 0.000 1.168 125 N CA 0.207 53.322 53.050 0.108 0.000 1.055 125 N CB -0.441 38.081 38.487 0.058 0.000 1.393 125 N HN 0.020 nan 8.380 nan 0.000 0.514 126 F N 1.527 121.477 119.950 -0.000 0.000 2.678 126 F HA 0.446 4.975 4.527 0.005 0.000 0.308 126 F C -1.367 174.439 175.800 0.009 0.000 1.118 126 F CA -0.934 57.064 58.000 -0.002 0.000 0.959 126 F CB 1.344 40.340 39.000 -0.007 0.000 1.305 126 F HN 0.167 nan 8.300 nan 0.000 0.443 127 K N 4.846 124.741 120.400 -0.840 0.000 2.523 127 K HA 0.728 5.050 4.320 0.002 0.000 0.257 127 K C -2.417 173.621 176.600 -0.936 0.000 0.932 127 K CA -0.822 55.109 56.287 -0.594 0.000 0.812 127 K CB 2.295 34.629 32.500 -0.276 0.000 1.326 127 K HN 0.746 nan 8.250 nan 0.000 0.433 128 L N 0.768 121.693 121.223 -0.496 0.000 2.388 128 L HA 0.722 5.063 4.340 0.002 0.000 0.264 128 L C -1.600 175.179 176.870 -0.151 0.000 0.998 128 L CA -0.254 54.394 54.840 -0.319 0.000 0.817 128 L CB 2.082 44.043 42.059 -0.162 0.000 1.338 128 L HN 0.784 nan 8.230 nan 0.000 0.414 129 D N 1.256 121.588 120.400 -0.114 0.000 2.645 129 D HA 0.558 5.200 4.640 0.002 0.000 0.228 129 D C -1.380 174.895 176.300 -0.042 0.000 1.148 129 D CA -0.518 53.444 54.000 -0.064 0.000 0.860 129 D CB 2.509 43.277 40.800 -0.053 0.000 1.548 129 D HN 0.494 nan 8.370 nan 0.000 0.460 130 V N 0.856 120.756 119.914 -0.022 0.000 2.448 130 V HA 0.456 4.578 4.120 0.002 0.000 0.295 130 V C -0.198 175.902 176.094 0.010 0.000 1.025 130 V CA -0.649 61.652 62.300 0.001 0.000 0.859 130 V CB 1.527 33.355 31.823 0.008 0.000 0.988 130 V HN 0.465 nan 8.190 nan 0.000 0.431 131 K N 3.179 123.589 120.400 0.018 0.000 2.427 131 K HA 0.482 4.804 4.320 0.002 0.000 0.252 131 K C -0.789 175.826 176.600 0.025 0.000 0.931 131 K CA -0.833 55.464 56.287 0.017 0.000 0.793 131 K CB 2.724 35.229 32.500 0.009 0.000 1.211 131 K HN 0.589 nan 8.250 nan 0.000 0.426 132 K N 2.965 123.380 120.400 0.024 0.000 2.227 132 K HA 0.332 4.653 4.320 0.002 0.000 0.280 132 K C -0.807 175.804 176.600 0.019 0.000 1.041 132 K CA -0.495 55.808 56.287 0.026 0.000 0.905 132 K CB 1.098 33.615 32.500 0.028 0.000 1.068 132 K HN 0.473 nan 8.250 nan 0.000 0.470 133 V N 1.259 121.184 119.914 0.018 0.000 2.789 133 V HA 0.712 4.834 4.120 0.002 0.000 0.311 133 V C -0.299 175.803 176.094 0.013 0.000 1.073 133 V CA -0.779 61.529 62.300 0.013 0.000 0.921 133 V CB 1.346 33.175 31.823 0.010 0.000 1.009 133 V HN 0.948 nan 8.190 nan 0.000 0.426 134 A N 3.076 125.902 122.820 0.011 0.000 2.507 134 A HA 0.362 4.683 4.320 0.002 0.000 0.235 134 A C 0.122 177.712 177.584 0.009 0.000 1.070 134 A CA 0.524 52.568 52.037 0.010 0.000 0.768 134 A CB -0.004 19.001 19.000 0.009 0.000 1.011 134 A HN 1.111 nan 8.150 nan 0.000 0.502 135 D N 1.661 122.067 120.400 0.009 0.000 2.392 135 D HA 0.373 5.014 4.640 0.002 0.000 0.228 135 D C -1.529 174.775 176.300 0.006 0.000 1.074 135 D CA -1.964 52.041 54.000 0.007 0.000 0.838 135 D CB 1.181 41.986 40.800 0.008 0.000 1.067 135 D HN 0.115 nan 8.370 nan 0.000 0.511 136 P HA -0.225 nan 4.420 nan 0.000 0.225 136 P C 0.248 177.550 177.300 0.005 0.000 1.154 136 P CA 1.378 64.480 63.100 0.004 0.000 0.885 136 P CB 0.288 31.991 31.700 0.004 0.000 0.785 137 E N -1.108 119.095 120.200 0.005 0.000 2.437 137 E HA 0.362 4.713 4.350 0.002 0.000 0.189 137 E C 0.572 177.175 176.600 0.006 0.000 1.054 137 E CA 0.081 56.484 56.400 0.005 0.000 0.874 137 E CB -0.108 29.595 29.700 0.005 0.000 1.011 137 E HN 0.205 nan 8.360 nan 0.000 0.474 138 G N 0.086 108.889 108.800 0.006 0.000 3.055 138 G HA2 0.225 4.187 3.960 0.002 0.000 0.686 138 G HA3 0.225 4.187 3.960 0.002 0.000 0.686 138 G C 0.114 175.018 174.900 0.008 0.000 1.087 138 G CA -0.579 44.525 45.100 0.007 0.000 0.779 138 G HN 0.579 nan 8.290 nan 0.000 0.599 139 G N 1.088 109.894 108.800 0.009 0.000 2.409 139 G HA2 0.465 4.426 3.960 0.002 0.000 0.421 139 G HA3 0.465 4.426 3.960 0.002 0.000 0.421 139 G C -0.530 174.377 174.900 0.012 0.000 1.259 139 G CA 0.241 45.348 45.100 0.011 0.000 1.011 139 G HN 1.635 nan 8.290 nan 0.000 0.497 140 E N 0.009 120.218 120.200 0.015 0.000 2.212 140 E HA 0.649 5.001 4.350 0.002 0.000 0.268 140 E C -0.296 176.315 176.600 0.018 0.000 0.902 140 E CA -0.919 55.492 56.400 0.017 0.000 0.779 140 E CB 2.277 31.990 29.700 0.021 0.000 1.172 140 E HN 0.538 nan 8.360 nan 0.000 0.409 141 R N 0.929 121.440 120.500 0.018 0.000 2.532 141 R HA 0.586 4.927 4.340 0.002 0.000 0.295 141 R C -0.710 175.606 176.300 0.028 0.000 0.968 141 R CA -0.811 55.301 56.100 0.020 0.000 0.916 141 R CB 1.805 32.114 30.300 0.014 0.000 1.124 141 R HN 0.568 nan 8.270 nan 0.000 0.463 142 A N 2.606 125.448 122.820 0.037 0.000 2.289 142 A HA 0.425 4.747 4.320 0.002 0.000 0.298 142 A C -0.322 177.293 177.584 0.051 0.000 1.208 142 A CA -0.534 51.536 52.037 0.054 0.000 0.845 142 A CB 0.893 19.944 19.000 0.086 0.000 1.125 142 A HN 0.441 nan 8.150 nan 0.000 0.517 143 V N 4.748 124.688 119.914 0.043 0.000 2.313 143 V HA 0.304 4.425 4.120 0.002 0.000 0.278 143 V C -0.500 175.616 176.094 0.037 0.000 1.017 143 V CA -0.012 62.308 62.300 0.033 0.000 0.823 143 V CB 0.661 32.492 31.823 0.015 0.000 1.010 143 V HN 0.725 nan 8.190 nan 0.000 0.443 144 I N 4.027 124.631 120.570 0.057 0.000 2.339 144 I HA 0.425 4.596 4.170 0.002 0.000 0.290 144 I C 0.366 176.496 176.117 0.021 0.000 0.994 144 I CA 0.229 61.557 61.300 0.048 0.000 1.191 144 I CB 1.914 39.977 38.000 0.104 0.000 1.343 144 I HN 0.469 nan 8.210 nan 0.000 0.458 145 T N 7.450 121.994 114.554 -0.017 0.000 2.772 145 T HA 0.564 4.915 4.350 0.002 0.000 0.288 145 T C -0.220 174.430 174.700 -0.083 0.000 0.994 145 T CA -0.488 61.590 62.100 -0.037 0.000 0.951 145 T CB 0.536 69.374 68.868 -0.050 0.000 0.933 145 T HN 0.243 nan 8.240 nan 0.000 0.447 146 L N 3.525 124.724 121.223 -0.039 0.000 2.272 146 L HA 0.550 4.891 4.340 0.002 0.000 0.289 146 L C 0.015 176.826 176.870 -0.098 0.000 1.032 146 L CA -0.749 54.065 54.840 -0.044 0.000 0.810 146 L CB 0.870 43.072 42.059 0.237 0.000 1.205 146 L HN 0.502 nan 8.230 nan 0.000 0.422 147 D N 3.036 123.218 120.400 -0.362 0.000 2.420 147 D HA 0.480 5.121 4.640 0.002 0.000 0.255 147 D C -0.407 175.811 176.300 -0.136 0.000 1.185 147 D CA -0.148 53.727 54.000 -0.208 0.000 0.904 147 D CB 1.784 42.455 40.800 -0.216 0.000 1.102 147 D HN 0.616 nan 8.370 nan 0.000 0.534 148 G N 2.264 111.123 108.800 0.097 0.000 2.495 148 G HA2 0.349 4.310 3.960 0.002 0.000 0.318 148 G HA3 0.349 4.310 3.960 0.002 0.000 0.318 148 G C -0.448 174.499 174.900 0.079 0.000 1.257 148 G CA -0.719 44.504 45.100 0.204 0.000 0.962 148 G HN 0.304 nan 8.290 nan 0.000 0.483 149 K N 0.418 120.863 120.400 0.076 0.000 2.382 149 K HA 0.116 4.437 4.320 0.002 0.000 0.275 149 K C -0.908 175.704 176.600 0.021 0.000 1.009 149 K CA -0.394 55.923 56.287 0.051 0.000 0.970 149 K CB 0.540 33.066 32.500 0.044 0.000 0.934 149 K HN 0.530 nan 8.250 nan 0.000 0.479 150 Y N 4.832 125.060 120.300 -0.120 0.000 2.359 150 Y HA 0.261 4.812 4.550 0.002 0.000 0.334 150 Y C -1.015 174.854 175.900 -0.050 0.000 1.058 150 Y CA -0.423 57.567 58.100 -0.184 0.000 1.244 150 Y CB 0.435 38.756 38.460 -0.232 0.000 1.187 150 Y HN 0.354 nan 8.280 nan 0.000 0.510 151 L N 9.742 130.575 121.223 -0.651 0.000 2.342 151 L HA 0.492 4.833 4.340 0.002 0.000 0.276 151 L C -2.459 173.915 176.870 -0.828 0.000 0.997 151 L CA -2.111 52.397 54.840 -0.553 0.000 0.838 151 L CB 1.612 43.517 42.059 -0.256 0.000 1.224 151 L HN 0.533 nan 8.230 nan 0.000 0.416 152 P HA 0.176 nan 4.420 nan 0.000 0.282 152 P C -0.547 176.666 177.300 -0.145 0.000 1.249 152 P CA -0.352 62.490 63.100 -0.429 0.000 0.806 152 P CB 1.201 32.827 31.700 -0.123 0.000 0.984 153 T N 3.139 117.670 114.554 -0.039 0.000 2.761 153 T HA 0.214 4.565 4.350 0.002 0.000 0.296 153 T C 0.229 174.956 174.700 0.045 0.000 0.934 153 T CA -0.085 62.026 62.100 0.017 0.000 1.091 153 T CB 0.070 68.962 68.868 0.040 0.000 0.896 153 T HN 0.251 nan 8.240 nan 0.000 0.515 154 K N 3.751 124.187 120.400 0.060 0.000 2.292 154 K HA 0.459 4.780 4.320 0.002 0.000 0.257 154 K C -2.348 174.322 176.600 0.117 0.000 0.940 154 K CA -1.912 54.419 56.287 0.074 0.000 0.811 154 K CB 1.151 33.690 32.500 0.064 0.000 1.120 154 K HN 0.345 nan 8.250 nan 0.000 0.428 155 P HA -0.051 nan 4.420 nan 0.000 0.266 155 P C -0.914 176.451 177.300 0.109 0.000 1.193 155 P CA 0.130 63.240 63.100 0.017 0.000 0.770 155 P CB 0.232 31.908 31.700 -0.040 0.000 0.836 156 F N 0.000 119.949 119.950 -0.002 0.000 2.286 156 F HA 0.000 4.528 4.527 0.001 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574