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 1i70_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEATQEDY YTGDHFATFS LIDQTc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.330 176.300 0.049 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.822 40.800 0.037 0.000 0.688 2 V N 1.320 121.265 119.914 0.051 0.000 2.649 2 V HA 0.293 4.416 4.120 0.006 0.000 0.292 2 V C 1.627 177.794 176.094 0.121 0.000 1.055 2 V CA 0.225 62.590 62.300 0.110 0.000 1.023 2 V CB 1.533 33.440 31.823 0.140 0.000 0.992 2 V HN 0.771 nan 8.190 nan 0.000 0.480 3 S N 2.528 118.311 115.700 0.140 0.000 2.562 3 S HA 0.375 4.849 4.470 0.006 0.000 0.221 3 S C 0.692 175.350 174.600 0.096 0.000 0.975 3 S CA 0.466 58.729 58.200 0.105 0.000 0.918 3 S CB -0.149 63.108 63.200 0.096 0.000 0.772 3 S HN 1.664 nan 8.310 nan 0.000 0.531 4 G N -0.690 108.180 108.800 0.115 0.000 2.350 4 G HA2 0.297 4.261 3.960 0.006 0.000 0.282 4 G HA3 0.297 4.261 3.960 0.006 0.000 0.282 4 G C -1.170 173.797 174.900 0.111 0.000 1.314 4 G CA -0.413 44.744 45.100 0.095 0.000 0.915 4 G HN 0.254 nan 8.290 nan 0.000 0.499 5 T N -0.523 114.080 114.554 0.082 0.000 2.925 5 T HA 0.705 5.058 4.350 0.006 0.000 0.285 5 T C -0.842 173.891 174.700 0.054 0.000 1.021 5 T CA -0.231 61.913 62.100 0.072 0.000 1.042 5 T CB 1.815 70.713 68.868 0.050 0.000 1.037 5 T HN 1.453 nan 8.240 nan 0.000 0.481 6 V N 1.926 121.865 119.914 0.043 0.000 2.760 6 V HA 0.422 4.546 4.120 0.006 0.000 0.309 6 V C -0.355 175.731 176.094 -0.013 0.000 1.077 6 V CA -0.780 61.527 62.300 0.012 0.000 0.910 6 V CB 1.175 32.999 31.823 0.003 0.000 1.008 6 V HN 1.136 nan 8.190 nan 0.000 0.424 7 c N 5.618 124.203 118.600 -0.024 0.000 2.676 7 c HA 0.155 4.729 4.570 0.006 0.000 0.416 7 c C 1.754 175.811 174.090 -0.055 0.000 1.299 7 c CA 0.009 56.320 56.329 -0.031 0.000 2.048 7 c CB 0.636 43.129 42.510 -0.027 0.000 2.713 7 c HN 0.984 nan 8.230 nan 0.000 0.624 8 L N 3.637 124.830 121.223 -0.049 0.000 2.131 8 L HA -0.076 4.267 4.340 0.006 0.000 0.210 8 L C 2.511 179.341 176.870 -0.067 0.000 1.092 8 L CA 2.413 57.216 54.840 -0.063 0.000 0.759 8 L CB -0.599 41.434 42.059 -0.042 0.000 0.903 8 L HN 0.861 nan 8.230 nan 0.000 0.435 9 S N -1.248 114.422 115.700 -0.050 0.000 2.515 9 S HA 0.056 4.530 4.470 0.006 0.000 0.231 9 S C 1.894 176.461 174.600 -0.055 0.000 0.987 9 S CA 0.484 58.657 58.200 -0.045 0.000 0.936 9 S CB -0.530 62.651 63.200 -0.031 0.000 0.766 9 S HN 0.444 nan 8.310 nan 0.000 0.528 10 A N 0.820 123.599 122.820 -0.068 0.000 2.132 10 A HA 0.477 4.801 4.320 0.006 0.000 0.213 10 A C 0.959 178.473 177.584 -0.116 0.000 1.154 10 A CA -0.067 51.925 52.037 -0.074 0.000 0.753 10 A CB -0.265 18.697 19.000 -0.063 0.000 0.826 10 A HN 0.529 nan 8.150 nan 0.000 0.469 11 L N -0.081 121.043 121.223 -0.164 0.000 2.454 11 L HA 0.312 4.655 4.340 0.006 0.000 0.256 11 L C -2.180 174.596 176.870 -0.157 0.000 1.136 11 L CA -2.257 52.423 54.840 -0.265 0.000 0.804 11 L CB 0.140 41.946 42.059 -0.422 0.000 1.181 11 L HN -0.008 nan 8.230 nan 0.000 0.469 12 P HA 0.023 nan 4.420 nan 0.000 0.267 12 P C -2.071 175.209 177.300 -0.033 0.000 1.200 12 P CA -0.818 62.255 63.100 -0.045 0.000 0.772 12 P CB 0.005 31.710 31.700 0.008 0.000 0.855 13 P HA -0.150 nan 4.420 nan 0.000 0.220 13 P C 0.853 178.161 177.300 0.013 0.000 1.148 13 P CA 1.385 64.481 63.100 -0.005 0.000 0.803 13 P CB 0.113 31.813 31.700 0.000 0.000 0.782 14 E N 0.095 120.315 120.200 0.033 0.000 2.268 14 E HA -0.066 4.287 4.350 0.006 0.000 0.195 14 E C 2.162 178.807 176.600 0.075 0.000 0.995 14 E CA 1.171 57.607 56.400 0.060 0.000 0.836 14 E CB -1.065 28.683 29.700 0.080 0.000 0.763 14 E HN 0.202 nan 8.360 nan 0.000 0.491 15 A N 0.207 123.066 122.820 0.065 0.000 1.933 15 A HA -0.187 4.137 4.320 0.006 0.000 0.218 15 A C 2.284 179.897 177.584 0.048 0.000 1.175 15 A CA 1.883 53.967 52.037 0.079 0.000 0.628 15 A CB -0.823 18.184 19.000 0.011 0.000 0.814 15 A HN 0.243 nan 8.150 nan 0.000 0.444 16 T N 0.186 114.750 114.554 0.016 0.000 2.821 16 T HA -0.103 4.251 4.350 0.006 0.000 0.267 16 T C 1.456 176.166 174.700 0.018 0.000 1.046 16 T CA 1.410 63.514 62.100 0.008 0.000 1.139 16 T CB -0.367 68.498 68.868 -0.005 0.000 0.871 16 T HN 0.470 nan 8.240 nan 0.000 0.454 17 D N 1.074 121.492 120.400 0.030 0.000 2.097 17 D HA -0.072 4.572 4.640 0.006 0.000 0.195 17 D C 2.319 178.651 176.300 0.053 0.000 0.989 17 D CA 1.282 55.303 54.000 0.035 0.000 0.827 17 D CB -0.609 40.219 40.800 0.047 0.000 0.966 17 D HN 0.315 nan 8.370 nan 0.000 0.456 18 T N 1.234 115.838 114.554 0.084 0.000 2.746 18 T HA -0.058 4.296 4.350 0.006 0.000 0.267 18 T C 2.240 176.974 174.700 0.057 0.000 1.039 18 T CA 0.481 62.651 62.100 0.117 0.000 1.142 18 T CB -0.279 68.680 68.868 0.152 0.000 0.866 18 T HN 0.113 nan 8.240 nan 0.000 0.444 19 L N 1.184 122.425 121.223 0.030 0.000 2.083 19 L HA -0.121 4.223 4.340 0.006 0.000 0.209 19 L C 2.492 179.347 176.870 -0.024 0.000 1.083 19 L CA 0.939 55.772 54.840 -0.011 0.000 0.752 19 L CB -0.567 41.489 42.059 -0.006 0.000 0.899 19 L HN 0.221 nan 8.230 nan 0.000 0.433 20 N N -0.012 118.679 118.700 -0.016 0.000 2.244 20 N HA -0.109 4.634 4.740 0.006 0.000 0.183 20 N C 1.903 177.381 175.510 -0.053 0.000 1.016 20 N CA 1.089 54.120 53.050 -0.032 0.000 0.866 20 N CB -0.166 38.305 38.487 -0.027 0.000 0.980 20 N HN 0.323 nan 8.380 nan 0.000 0.430 21 L N 0.357 121.556 121.223 -0.039 0.000 2.109 21 L HA 0.019 4.363 4.340 0.006 0.000 0.207 21 L C 2.044 178.866 176.870 -0.080 0.000 1.086 21 L CA 0.554 55.325 54.840 -0.116 0.000 0.760 21 L CB -0.235 41.773 42.059 -0.085 0.000 0.910 21 L HN 0.066 nan 8.230 nan 0.000 0.437 22 I N 0.018 120.592 120.570 0.006 0.000 2.226 22 I HA -0.285 3.889 4.170 0.006 0.000 0.245 22 I C 2.781 178.868 176.117 -0.049 0.000 1.100 22 I CA 1.176 62.438 61.300 -0.064 0.000 1.374 22 I CB -0.410 37.408 38.000 -0.303 0.000 1.057 22 I HN 0.196 nan 8.210 nan 0.000 0.413 23 A N 0.469 123.252 122.820 -0.060 0.000 1.933 23 A HA -0.209 4.115 4.320 0.006 0.000 0.218 23 A C 2.381 179.933 177.584 -0.054 0.000 1.175 23 A CA 2.133 54.139 52.037 -0.052 0.000 0.628 23 A CB -0.681 18.290 19.000 -0.047 0.000 0.814 23 A HN 0.523 nan 8.150 nan 0.000 0.444 24 S N -1.659 113.993 115.700 -0.081 0.000 2.593 24 S HA 0.170 4.644 4.470 0.006 0.000 0.217 24 S C 0.049 174.584 174.600 -0.108 0.000 0.966 24 S CA 0.712 58.855 58.200 -0.095 0.000 0.914 24 S CB -0.363 62.764 63.200 -0.122 0.000 0.776 24 S HN 0.461 nan 8.310 nan 0.000 0.523 25 D N 1.173 121.526 120.400 -0.078 0.000 2.699 25 D HA 0.058 4.702 4.640 0.006 0.000 0.239 25 D C 0.718 176.854 176.300 -0.274 0.000 1.136 25 D CA 1.513 55.515 54.000 0.003 0.000 0.668 25 D CB -1.504 39.335 40.800 0.064 0.000 1.060 25 D HN 1.007 nan 8.370 nan 0.000 0.429 26 G N -1.579 106.728 108.800 -0.821 0.000 2.568 26 G HA2 -0.194 3.769 3.960 0.006 0.000 0.222 26 G HA3 -0.194 3.769 3.960 0.006 0.000 0.222 26 G C -2.377 172.230 174.900 -0.489 0.000 1.321 26 G CA -0.594 43.778 45.100 -1.213 0.000 0.893 26 G HN 0.274 nan 8.290 nan 0.000 0.569 27 P HA 0.514 nan 4.420 nan 0.000 0.268 27 P C -0.299 176.771 177.300 -0.384 0.000 1.205 27 P CA 0.103 63.026 63.100 -0.295 0.000 0.771 27 P CB 0.186 31.815 31.700 -0.119 0.000 0.858 28 F N 3.261 123.242 119.950 0.053 0.000 2.408 28 F HA 0.337 4.867 4.527 0.005 0.000 0.325 28 F C -0.581 175.238 175.800 0.031 0.000 1.082 28 F CA -1.617 56.429 58.000 0.076 0.000 1.032 28 F CB -0.044 39.047 39.000 0.152 0.000 1.259 28 F HN 0.339 nan 8.300 nan 0.000 0.503 29 P HA -0.076 nan 4.420 nan 0.000 0.220 29 P C -0.641 176.554 177.300 -0.176 0.000 1.152 29 P CA 1.351 64.416 63.100 -0.059 0.000 0.812 29 P CB 0.233 31.837 31.700 -0.160 0.000 0.792 30 Y N 0.066 120.462 120.300 0.161 0.000 2.409 30 Y HA 0.210 4.764 4.550 0.006 0.000 0.339 30 Y C 1.984 177.944 175.900 0.100 0.000 1.033 30 Y CA -0.492 57.672 58.100 0.107 0.000 1.094 30 Y CB 1.543 40.052 38.460 0.081 0.000 1.210 30 Y HN -0.169 nan 8.280 nan 0.000 0.456 31 S N -0.007 115.840 115.700 0.245 0.000 2.481 31 S HA -0.121 4.353 4.470 0.006 0.000 0.231 31 S C 1.151 175.819 174.600 0.113 0.000 0.996 31 S CA 0.781 59.074 58.200 0.154 0.000 0.942 31 S CB -0.004 63.269 63.200 0.121 0.000 0.768 31 S HN 0.711 nan 8.310 nan 0.000 0.520 32 Q N 1.322 121.191 119.800 0.116 0.000 2.444 32 Q HA 0.157 4.500 4.340 0.006 0.000 0.206 32 Q C -0.555 175.419 176.000 -0.044 0.000 0.948 32 Q CA 0.329 56.152 55.803 0.034 0.000 0.946 32 Q CB -0.320 28.432 28.738 0.024 0.000 1.027 32 Q HN 0.586 nan 8.270 nan 0.000 0.513 33 D N 0.491 120.873 120.400 -0.031 0.000 2.450 33 D HA 0.166 4.810 4.640 0.006 0.000 0.247 33 D C 1.135 177.133 176.300 -0.504 0.000 1.162 33 D CA 1.088 54.928 54.000 -0.266 0.000 0.879 33 D CB 0.748 41.427 40.800 -0.202 0.000 1.163 33 D HN 0.350 nan 8.370 nan 0.000 0.472 34 G N 0.994 109.239 108.800 -0.925 0.000 2.175 34 G HA2 -0.245 3.719 3.960 0.006 0.000 0.244 34 G HA3 -0.245 3.719 3.960 0.006 0.000 0.244 34 G C 0.490 175.223 174.900 -0.279 0.000 0.982 34 G CA 0.226 44.863 45.100 -0.772 0.000 0.641 34 G HN 0.688 nan 8.290 nan 0.000 0.527 35 V N -0.969 118.829 119.914 -0.194 0.000 3.051 35 V HA 0.702 4.825 4.120 0.006 0.000 0.306 35 V C 1.337 177.424 176.094 -0.011 0.000 1.083 35 V CA -0.669 61.611 62.300 -0.034 0.000 1.104 35 V CB 1.475 33.280 31.823 -0.031 0.000 1.027 35 V HN 0.611 nan 8.190 nan 0.000 0.483 36 V N 3.515 123.395 119.914 -0.056 0.000 2.655 36 V HA 0.142 4.265 4.120 0.006 0.000 0.300 36 V C 0.083 176.066 176.094 -0.186 0.000 1.044 36 V CA 0.110 62.223 62.300 -0.313 0.000 1.095 36 V CB 0.588 32.105 31.823 -0.509 0.000 0.952 36 V HN 0.794 nan 8.190 nan 0.000 0.485 37 F N 4.047 123.802 119.950 -0.324 0.000 2.405 37 F HA 0.320 4.850 4.527 0.005 0.000 0.355 37 F C 1.206 176.851 175.800 -0.258 0.000 1.121 37 F CA -0.271 57.551 58.000 -0.297 0.000 1.112 37 F CB 1.215 40.046 39.000 -0.281 0.000 1.126 37 F HN 0.606 nan 8.300 nan 0.000 0.481 38 Q N 2.895 122.190 119.800 -0.841 0.000 2.378 38 Q HA -0.105 4.239 4.340 0.006 0.000 0.205 38 Q C 0.468 176.033 176.000 -0.725 0.000 0.954 38 Q CA 0.650 56.107 55.803 -0.576 0.000 0.901 38 Q CB -0.140 28.415 28.738 -0.305 0.000 0.981 38 Q HN 0.805 nan 8.270 nan 0.000 0.483 39 N N 0.742 118.544 118.700 -1.497 0.000 2.725 39 N HA -0.223 4.521 4.740 0.006 0.000 0.251 39 N C 0.144 175.395 175.510 -0.432 0.000 1.031 39 N CA 0.415 52.916 53.050 -0.915 0.000 0.720 39 N CB -0.544 37.649 38.487 -0.490 0.000 0.930 39 N HN 0.274 nan 8.380 nan 0.000 0.543 40 R N 0.045 120.305 120.500 -0.399 0.000 2.120 40 R HA -0.085 4.258 4.340 0.006 0.000 0.234 40 R C 0.955 177.187 176.300 -0.113 0.000 1.123 40 R CA 1.445 57.424 56.100 -0.201 0.000 0.975 40 R CB -0.037 30.167 30.300 -0.161 0.000 0.866 40 R HN 0.552 nan 8.270 nan 0.000 0.446 41 E N -0.082 120.069 120.200 -0.082 0.000 2.465 41 E HA 0.061 4.414 4.350 0.006 0.000 0.191 41 E C -0.314 176.270 176.600 -0.027 0.000 1.053 41 E CA -0.119 56.267 56.400 -0.023 0.000 0.869 41 E CB 0.501 30.221 29.700 0.033 0.000 0.977 41 E HN 0.085 nan 8.360 nan 0.000 0.483 42 S N -0.500 115.160 115.700 -0.067 0.000 3.635 42 S HA -0.155 4.319 4.470 0.006 0.000 0.328 42 S C 1.083 175.652 174.600 -0.052 0.000 1.135 42 S CA 0.395 58.555 58.200 -0.066 0.000 0.942 42 S CB -1.755 61.419 63.200 -0.043 0.000 0.930 42 S HN 0.178 nan 8.310 nan 0.000 0.512 43 V N -0.228 119.665 119.914 -0.036 0.000 2.453 43 V HA 0.014 4.138 4.120 0.006 0.000 0.247 43 V C 1.299 177.306 176.094 -0.144 0.000 1.048 43 V CA 1.481 63.777 62.300 -0.007 0.000 1.049 43 V CB -0.191 31.736 31.823 0.174 0.000 0.672 43 V HN 0.541 nan 8.190 nan 0.000 0.457 44 L N 0.056 121.079 121.223 -0.333 0.000 2.399 44 L HA 0.363 4.707 4.340 0.006 0.000 0.265 44 L C -2.237 174.516 176.870 -0.195 0.000 1.089 44 L CA -1.918 52.639 54.840 -0.473 0.000 0.802 44 L CB 0.448 41.947 42.059 -0.933 0.000 1.180 44 L HN 0.021 nan 8.230 nan 0.000 0.454 45 P HA -0.022 nan 4.420 nan 0.000 0.266 45 P C -0.662 176.644 177.300 0.010 0.000 1.193 45 P CA 0.085 63.175 63.100 -0.016 0.000 0.770 45 P CB 0.293 32.002 31.700 0.015 0.000 0.836 46 T N 4.504 119.038 114.554 -0.033 0.000 2.888 46 T HA 0.176 4.530 4.350 0.006 0.000 0.301 46 T C 0.081 174.714 174.700 -0.113 0.000 1.001 46 T CA 0.120 62.195 62.100 -0.041 0.000 1.147 46 T CB -0.077 68.763 68.868 -0.047 0.000 0.931 46 T HN 0.330 nan 8.240 nan 0.000 0.541 47 Q N 1.140 120.863 119.800 -0.128 0.000 2.565 47 Q HA 0.383 4.727 4.340 0.006 0.000 0.294 47 Q C -0.575 175.347 176.000 -0.131 0.000 1.005 47 Q CA -0.751 54.876 55.803 -0.293 0.000 0.771 47 Q CB 2.034 30.288 28.738 -0.806 0.000 1.486 47 Q HN 0.583 nan 8.270 nan 0.000 0.422 48 S N 0.488 116.126 115.700 -0.103 0.000 2.573 48 S HA 0.084 4.557 4.470 0.006 0.000 0.277 48 S C -0.362 174.265 174.600 0.045 0.000 1.346 48 S CA -0.239 57.965 58.200 0.006 0.000 1.034 48 S CB -0.025 63.196 63.200 0.035 0.000 0.879 48 S HN 0.445 nan 8.310 nan 0.000 0.528 49 Y N 1.370 121.652 120.300 -0.030 0.000 2.712 49 Y HA 0.305 4.857 4.550 0.003 0.000 0.333 49 Y C 1.327 177.213 175.900 -0.024 0.000 1.225 49 Y CA 1.522 59.601 58.100 -0.035 0.000 1.499 49 Y CB -0.127 38.307 38.460 -0.044 0.000 1.288 49 Y HN 0.872 nan 8.280 nan 0.000 0.575 50 G N 3.687 112.118 108.800 -0.615 0.000 2.213 50 G HA2 -0.385 3.578 3.960 0.006 0.000 0.226 50 G HA3 -0.385 3.578 3.960 0.006 0.000 0.226 50 G C 0.651 175.384 174.900 -0.279 0.000 0.992 50 G CA 0.343 45.183 45.100 -0.434 0.000 0.632 50 G HN 0.770 nan 8.290 nan 0.000 0.511 51 Y N 0.670 120.765 120.300 -0.342 0.000 2.314 51 Y HA 0.390 4.941 4.550 0.001 0.000 0.293 51 Y C 0.949 176.632 175.900 -0.361 0.000 1.129 51 Y CA 1.156 59.042 58.100 -0.356 0.000 1.201 51 Y CB 0.118 38.261 38.460 -0.529 0.000 0.999 51 Y HN 0.284 nan 8.280 nan 0.000 0.541 52 Y N -0.236 120.034 120.300 -0.049 0.000 2.387 52 Y HA 0.458 5.014 4.550 0.011 0.000 0.336 52 Y C -0.583 175.120 175.900 -0.327 0.000 1.067 52 Y CA -0.989 57.109 58.100 -0.003 0.000 1.114 52 Y CB 1.127 39.697 38.460 0.183 0.000 1.208 52 Y HN -0.067 nan 8.280 nan 0.000 0.458 53 H N -0.250 118.954 119.070 0.223 0.000 2.821 53 H HA 0.388 4.946 4.556 0.004 0.000 0.373 53 H C -1.056 174.257 175.328 -0.025 0.000 1.165 53 H CA -1.095 54.972 56.048 0.032 0.000 1.154 53 H CB 2.045 31.788 29.762 -0.032 0.000 1.765 53 H HN 0.592 nan 8.280 nan 0.000 0.549 54 E N 2.123 122.234 120.200 -0.150 0.000 2.227 54 E HA 0.334 4.688 4.350 0.006 0.000 0.268 54 E C -1.476 174.798 176.600 -0.544 0.000 0.907 54 E CA -0.768 55.537 56.400 -0.158 0.000 0.786 54 E CB 1.450 31.138 29.700 -0.020 0.000 1.191 54 E HN 0.562 nan 8.360 nan 0.000 0.411 55 Y N 0.419 120.723 120.300 0.007 0.000 2.492 55 Y HA 0.245 4.798 4.550 0.005 0.000 0.346 55 Y C 0.083 175.987 175.900 0.007 0.000 0.997 55 Y CA -0.793 57.283 58.100 -0.040 0.000 1.025 55 Y CB 2.368 40.802 38.460 -0.043 0.000 1.263 55 Y HN 0.319 nan 8.280 nan 0.000 0.454 56 T N 2.558 117.215 114.554 0.170 0.000 2.907 56 T HA 0.369 4.722 4.350 0.006 0.000 0.298 56 T C -0.427 174.373 174.700 0.167 0.000 1.017 56 T CA -0.434 61.731 62.100 0.108 0.000 1.118 56 T CB 0.637 69.591 68.868 0.142 0.000 0.948 56 T HN 0.313 nan 8.240 nan 0.000 0.531 57 V N 4.956 124.935 119.914 0.108 0.000 2.328 57 V HA 0.305 4.429 4.120 0.006 0.000 0.278 57 V C 0.532 176.696 176.094 0.116 0.000 1.021 57 V CA -0.723 61.659 62.300 0.137 0.000 0.838 57 V CB 0.637 32.557 31.823 0.162 0.000 0.999 57 V HN 0.782 nan 8.190 nan 0.000 0.447 58 I N 3.999 124.658 120.570 0.148 0.000 2.752 58 I HA 0.043 4.217 4.170 0.006 0.000 0.287 58 I C 0.694 176.870 176.117 0.097 0.000 1.188 58 I CA 0.809 62.195 61.300 0.143 0.000 1.427 58 I CB 0.747 38.843 38.000 0.160 0.000 1.365 58 I HN 0.524 nan 8.210 nan 0.000 0.585 59 T N 7.233 121.833 114.554 0.077 0.000 2.874 59 T HA 0.309 4.663 4.350 0.006 0.000 0.321 59 T C -2.291 172.442 174.700 0.054 0.000 1.075 59 T CA -1.242 60.892 62.100 0.056 0.000 0.966 59 T CB 0.830 69.718 68.868 0.033 0.000 1.001 59 T HN 0.309 nan 8.240 nan 0.000 0.476 60 P HA 0.256 nan 4.420 nan 0.000 0.264 60 P C 1.149 178.470 177.300 0.034 0.000 1.183 60 P CA 0.744 63.870 63.100 0.043 0.000 0.763 60 P CB 0.360 32.081 31.700 0.035 0.000 0.807 61 G N 1.160 109.979 108.800 0.033 0.000 2.241 61 G HA2 -0.164 3.799 3.960 0.006 0.000 0.244 61 G HA3 -0.164 3.799 3.960 0.006 0.000 0.244 61 G C 0.414 175.329 174.900 0.024 0.000 0.998 61 G CA 0.046 45.160 45.100 0.025 0.000 0.621 61 G HN 0.884 nan 8.290 nan 0.000 0.519 62 A N 0.311 123.149 122.820 0.029 0.000 2.322 62 A HA 0.722 5.045 4.320 0.006 0.000 0.269 62 A C 1.330 178.932 177.584 0.031 0.000 1.094 62 A CA 0.707 52.757 52.037 0.022 0.000 0.807 62 A CB 0.338 19.349 19.000 0.019 0.000 1.047 62 A HN 1.059 nan 8.150 nan 0.000 0.487 63 R N 0.338 120.850 120.500 0.021 0.000 2.280 63 R HA 0.086 4.429 4.340 0.006 0.000 0.195 63 R C 0.574 176.895 176.300 0.035 0.000 0.935 63 R CA 1.002 57.120 56.100 0.029 0.000 1.033 63 R CB -0.451 29.861 30.300 0.019 0.000 0.964 63 R HN 0.692 nan 8.270 nan 0.000 0.489 64 T N -2.796 111.768 114.554 0.017 0.000 2.804 64 T HA 0.348 4.702 4.350 0.006 0.000 0.272 64 T C 0.815 175.499 174.700 -0.028 0.000 0.986 64 T CA -1.059 61.039 62.100 -0.004 0.000 0.999 64 T CB 1.667 70.517 68.868 -0.029 0.000 1.307 64 T HN -0.014 nan 8.240 nan 0.000 0.586 65 R N 0.080 120.498 120.500 -0.137 0.000 2.285 65 R HA 0.257 4.600 4.340 0.006 0.000 0.213 65 R C 1.506 177.731 176.300 -0.125 0.000 1.068 65 R CA 0.805 56.747 56.100 -0.263 0.000 1.004 65 R CB -1.017 29.000 30.300 -0.472 0.000 0.873 65 R HN 1.005 nan 8.270 nan 0.000 0.467 66 G N -0.099 108.658 108.800 -0.072 0.000 2.642 66 G HA2 -0.341 3.622 3.960 0.006 0.000 0.231 66 G HA3 -0.341 3.622 3.960 0.006 0.000 0.231 66 G C 0.439 175.315 174.900 -0.041 0.000 1.338 66 G CA 0.160 45.231 45.100 -0.049 0.000 0.883 66 G HN 0.279 nan 8.290 nan 0.000 0.570 67 T N -2.417 112.096 114.554 -0.069 0.000 3.040 67 T HA 0.431 4.785 4.350 0.006 0.000 0.266 67 T C 0.813 175.343 174.700 -0.284 0.000 1.005 67 T CA 0.443 62.478 62.100 -0.110 0.000 0.906 67 T CB 0.228 69.043 68.868 -0.088 0.000 1.082 67 T HN 0.696 nan 8.240 nan 0.000 0.531 68 R N 1.743 122.108 120.500 -0.225 0.000 2.254 68 R HA 0.685 5.028 4.340 0.006 0.000 0.318 68 R C -0.253 175.875 176.300 -0.286 0.000 1.031 68 R CA -0.644 55.280 56.100 -0.292 0.000 0.905 68 R CB 0.787 31.041 30.300 -0.077 0.000 1.050 68 R HN 0.113 nan 8.270 nan 0.000 0.456 69 R N 2.503 122.756 120.500 -0.412 0.000 2.774 69 R HA 0.467 4.811 4.340 0.006 0.000 0.272 69 R C -0.702 175.546 176.300 -0.087 0.000 1.000 69 R CA -0.910 55.067 56.100 -0.204 0.000 0.906 69 R CB 1.725 31.882 30.300 -0.237 0.000 1.227 69 R HN 0.507 nan 8.270 nan 0.000 0.468 70 I N 2.516 123.154 120.570 0.113 0.000 2.354 70 I HA 0.321 4.495 4.170 0.006 0.000 0.292 70 I C -0.232 176.044 176.117 0.265 0.000 0.989 70 I CA -0.838 60.589 61.300 0.211 0.000 1.188 70 I CB 1.389 39.522 38.000 0.221 0.000 1.342 70 I HN 0.199 nan 8.210 nan 0.000 0.457 71 I N 5.469 126.195 120.570 0.261 0.000 2.377 71 I HA 0.278 4.452 4.170 0.006 0.000 0.293 71 I C 0.468 176.799 176.117 0.357 0.000 0.987 71 I CA -0.443 61.000 61.300 0.237 0.000 1.185 71 I CB 1.671 39.670 38.000 -0.002 0.000 1.341 71 I HN 0.521 nan 8.210 nan 0.000 0.455 72 T N 2.387 117.177 114.554 0.393 0.000 2.867 72 T HA 0.819 5.173 4.350 0.006 0.000 0.282 72 T C 0.162 175.086 174.700 0.373 0.000 1.000 72 T CA -0.721 61.565 62.100 0.310 0.000 1.042 72 T CB 2.033 71.055 68.868 0.256 0.000 0.973 72 T HN 0.715 nan 8.240 nan 0.000 0.465 73 G N 0.525 109.476 108.800 0.250 0.000 2.601 73 G HA2 0.454 4.418 3.960 0.006 0.000 0.317 73 G HA3 0.454 4.418 3.960 0.006 0.000 0.317 73 G C 0.282 174.998 174.900 -0.305 0.000 1.246 73 G CA -0.870 44.242 45.100 0.020 0.000 1.012 73 G HN 0.792 nan 8.290 nan 0.000 0.494 74 E N -0.417 119.240 120.200 -0.904 0.000 2.358 74 E HA 0.106 4.459 4.350 0.006 0.000 0.195 74 E C 1.544 178.030 176.600 -0.191 0.000 1.010 74 E CA 0.348 56.439 56.400 -0.515 0.000 0.856 74 E CB 0.187 29.508 29.700 -0.632 0.000 0.795 74 E HN 0.471 nan 8.360 nan 0.000 0.504 75 A N 1.803 124.587 122.820 -0.060 0.000 2.346 75 A HA 0.140 4.464 4.320 0.006 0.000 0.252 75 A C 0.587 178.162 177.584 -0.015 0.000 1.089 75 A CA -0.293 51.752 52.037 0.014 0.000 0.797 75 A CB 0.068 19.119 19.000 0.085 0.000 1.047 75 A HN 0.171 nan 8.150 nan 0.000 0.494 76 T N -0.236 114.313 114.554 -0.008 0.000 2.867 76 T HA 0.292 4.646 4.350 0.006 0.000 0.297 76 T C 0.341 175.026 174.700 -0.025 0.000 0.989 76 T CA 0.560 62.649 62.100 -0.018 0.000 1.159 76 T CB 0.359 69.220 68.868 -0.011 0.000 0.928 76 T HN 0.787 nan 8.240 nan 0.000 0.538 77 Q N -0.611 119.167 119.800 -0.036 0.000 2.468 77 Q HA -0.213 4.130 4.340 0.006 0.000 0.256 77 Q C -0.006 175.943 176.000 -0.084 0.000 0.984 77 Q CA 1.268 57.041 55.803 -0.050 0.000 1.110 77 Q CB -1.087 27.628 28.738 -0.039 0.000 1.527 77 Q HN 0.966 nan 8.270 nan 0.000 0.535 78 E N 1.511 121.659 120.200 -0.087 0.000 1.861 78 E HA 0.070 4.424 4.350 0.006 0.000 0.263 78 E C -0.875 175.582 176.600 -0.239 0.000 1.137 78 E CA -0.080 56.219 56.400 -0.168 0.000 0.944 78 E CB 0.403 30.093 29.700 -0.017 0.000 1.092 78 E HN 0.082 nan 8.360 nan 0.000 0.420 79 D N 3.739 123.939 120.400 -0.333 0.000 2.629 79 D HA 0.194 4.837 4.640 0.006 0.000 0.250 79 D C -1.032 175.094 176.300 -0.289 0.000 1.126 79 D CA -0.380 53.504 54.000 -0.194 0.000 0.852 79 D CB 1.185 41.950 40.800 -0.058 0.000 1.335 79 D HN 0.338 nan 8.370 nan 0.000 0.518 80 Y N 0.747 121.139 120.300 0.152 0.000 2.409 80 Y HA 0.352 4.905 4.550 0.004 0.000 0.339 80 Y C -0.327 175.733 175.900 0.266 0.000 1.033 80 Y CA -1.116 57.101 58.100 0.195 0.000 1.094 80 Y CB 1.543 40.089 38.460 0.144 0.000 1.210 80 Y HN 0.321 nan 8.280 nan 0.000 0.456 81 Y N 1.344 121.820 120.300 0.294 0.000 2.387 81 Y HA 0.606 5.159 4.550 0.006 0.000 0.336 81 Y C -0.415 175.550 175.900 0.108 0.000 1.067 81 Y CA -0.638 57.559 58.100 0.163 0.000 1.114 81 Y CB 1.833 40.343 38.460 0.083 0.000 1.208 81 Y HN 0.636 nan 8.280 nan 0.000 0.458 82 T N 3.350 117.436 114.554 -0.781 0.000 2.886 82 T HA 0.490 4.843 4.350 0.006 0.000 0.292 82 T C 0.307 174.352 174.700 -1.092 0.000 1.012 82 T CA -0.102 61.491 62.100 -0.846 0.000 0.982 82 T CB 0.848 69.123 68.868 -0.988 0.000 1.018 82 T HN 0.901 nan 8.240 nan 0.000 0.451 83 G N 1.967 110.383 108.800 -0.639 0.000 3.192 83 G HA2 0.214 4.178 3.960 0.006 0.000 0.239 83 G HA3 0.214 4.178 3.960 0.006 0.000 0.239 83 G C 0.195 174.940 174.900 -0.258 0.000 1.084 83 G CA -0.100 44.787 45.100 -0.356 0.000 0.784 83 G HN 0.774 nan 8.290 nan 0.000 0.540 84 D N -2.020 118.187 120.400 -0.322 0.000 2.740 84 D HA 0.089 4.732 4.640 0.006 0.000 0.301 84 D C 0.502 176.664 176.300 -0.230 0.000 1.408 84 D CA -1.085 52.786 54.000 -0.216 0.000 0.808 84 D CB -1.047 39.663 40.800 -0.150 0.000 1.128 84 D HN 0.158 nan 8.370 nan 0.000 0.465 85 H N 0.825 119.571 119.070 -0.540 0.000 2.748 85 H HA -0.253 4.307 4.556 0.007 0.000 0.322 85 H C -0.537 174.434 175.328 -0.595 0.000 1.208 85 H CA 0.956 56.571 56.048 -0.721 0.000 1.151 85 H CB -1.476 28.046 29.762 -0.399 0.000 1.505 85 H HN 0.300 nan 8.280 nan 0.000 0.429 86 F N -3.923 115.776 119.950 -0.417 0.000 2.884 86 F HA -0.328 4.204 4.527 0.007 0.000 0.294 86 F C 1.713 177.331 175.800 -0.304 0.000 0.723 86 F CA 1.058 58.765 58.000 -0.487 0.000 1.294 86 F CB -2.082 36.909 39.000 -0.015 0.000 1.551 86 F HN 0.400 nan 8.300 nan 0.000 0.363 87 A N -0.575 122.147 122.820 -0.164 0.000 1.874 87 A HA 0.262 4.586 4.320 0.006 0.000 0.214 87 A C 1.387 178.910 177.584 -0.102 0.000 1.189 87 A CA 1.848 53.854 52.037 -0.053 0.000 0.615 87 A CB -0.215 18.756 19.000 -0.049 0.000 0.830 87 A HN 0.692 nan 8.150 nan 0.000 0.443 88 T N -3.855 110.539 114.554 -0.267 0.000 2.906 88 T HA 0.696 5.049 4.350 0.006 0.000 0.295 88 T C -0.955 173.521 174.700 -0.373 0.000 1.061 88 T CA -0.671 61.327 62.100 -0.169 0.000 1.000 88 T CB 1.499 70.334 68.868 -0.056 0.000 1.103 88 T HN 0.081 nan 8.240 nan 0.000 0.486 89 F N 0.375 120.328 119.950 0.005 0.000 2.565 89 F HA 0.696 5.228 4.527 0.008 0.000 0.313 89 F C 0.228 176.095 175.800 0.111 0.000 1.091 89 F CA -0.740 57.276 58.000 0.027 0.000 0.915 89 F CB 2.848 41.813 39.000 -0.058 0.000 1.208 89 F HN 0.667 nan 8.300 nan 0.000 0.453 90 S N 2.340 118.272 115.700 0.386 0.000 2.536 90 S HA 0.586 5.059 4.470 0.006 0.000 0.298 90 S C -1.262 173.567 174.600 0.381 0.000 1.083 90 S CA -0.613 57.781 58.200 0.324 0.000 0.995 90 S CB 1.983 65.323 63.200 0.234 0.000 1.058 90 S HN 0.528 nan 8.310 nan 0.000 0.488 91 L N 3.390 124.793 121.223 0.300 0.000 2.367 91 L HA 0.454 4.797 4.340 0.006 0.000 0.275 91 L C -0.815 176.099 176.870 0.074 0.000 1.129 91 L CA 0.211 55.140 54.840 0.149 0.000 0.839 91 L CB -0.057 42.063 42.059 0.101 0.000 1.133 91 L HN 0.572 nan 8.230 nan 0.000 0.453 92 I N 4.572 125.153 120.570 0.018 0.000 2.371 92 I HA 0.162 4.336 4.170 0.006 0.000 0.290 92 I C -0.171 175.937 176.117 -0.015 0.000 1.028 92 I CA -0.258 61.049 61.300 0.013 0.000 1.345 92 I CB 0.896 38.906 38.000 0.016 0.000 1.407 92 I HN 0.573 nan 8.210 nan 0.000 0.501 93 D N 6.231 126.626 120.400 -0.009 0.000 2.359 93 D HA 0.133 4.777 4.640 0.006 0.000 0.230 93 D C 0.352 176.642 176.300 -0.018 0.000 1.118 93 D CA -0.204 53.788 54.000 -0.013 0.000 0.844 93 D CB 1.244 42.041 40.800 -0.005 0.000 1.059 93 D HN 0.486 nan 8.370 nan 0.000 0.493 94 Q N 1.566 121.353 119.800 -0.020 0.000 2.444 94 Q HA 0.001 4.345 4.340 0.006 0.000 0.206 94 Q C 1.252 177.241 176.000 -0.018 0.000 0.948 94 Q CA 0.536 56.326 55.803 -0.021 0.000 0.946 94 Q CB 0.341 29.066 28.738 -0.022 0.000 1.027 94 Q HN 0.563 nan 8.270 nan 0.000 0.513 95 T N -3.375 111.170 114.554 -0.015 0.000 3.086 95 T HA 0.132 4.486 4.350 0.006 0.000 0.250 95 T C 0.825 175.518 174.700 -0.012 0.000 1.074 95 T CA -0.211 61.882 62.100 -0.013 0.000 0.988 95 T CB -0.277 68.585 68.868 -0.010 0.000 0.988 95 T HN 0.346 nan 8.240 nan 0.000 0.530 96 c N 0.000 118.591 118.600 -0.014 0.000 2.653 96 c HA 0.000 4.574 4.570 0.006 0.000 0.325 96 c CA 0.000 56.320 56.329 -0.015 0.000 1.963 96 c CB 0.000 42.503 42.510 -0.011 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568