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 3g8s_1_B DATA FIRST_RESID 5 DATA SEQUENCE ETRPNHTIYI NNLNEKIKKD ELKKSLHAIF SRFGQILDIL VSRSLKMRGQ DATA SEQUENCE AFVIFKEVSS ATNALRSMQG FPFYDKPMRI QYAKTDSDII AKMK 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.689 176.600 0.148 0.000 1.382 5 E CA 0.000 56.453 56.400 0.088 0.000 0.976 5 E CB 0.000 29.740 29.700 0.067 0.000 0.812 6 T N 0.763 115.374 114.554 0.096 0.000 2.685 6 T HA 0.081 4.433 4.350 0.002 0.000 0.268 6 T C 1.833 176.571 174.700 0.063 0.000 1.034 6 T CA 1.869 64.028 62.100 0.098 0.000 1.149 6 T CB -0.790 68.107 68.868 0.049 0.000 0.860 6 T HN 0.952 nan 8.240 nan 0.000 0.449 7 R N 2.572 123.063 120.500 -0.014 0.000 2.442 7 R HA 0.387 4.729 4.340 0.002 0.000 0.291 7 R C -2.800 173.273 176.300 -0.379 0.000 1.069 7 R CA -1.714 54.307 56.100 -0.132 0.000 1.022 7 R CB -1.273 28.977 30.300 -0.084 0.000 0.976 7 R HN 0.269 nan 8.270 nan 0.000 0.443 8 P HA 0.132 nan 4.420 nan 0.000 0.268 8 P C -0.885 176.037 177.300 -0.631 0.000 1.204 8 P CA -0.245 62.061 63.100 -1.323 0.000 0.768 8 P CB 0.656 31.880 31.700 -0.793 0.000 0.842 9 N N 1.180 119.610 118.700 -0.451 0.000 2.242 9 N HA 0.138 4.879 4.740 0.002 0.000 0.292 9 N C 0.717 176.302 175.510 0.125 0.000 1.125 9 N CA -0.452 52.590 53.050 -0.013 0.000 0.783 9 N CB 0.906 39.469 38.487 0.126 0.000 1.558 9 N HN 0.310 nan 8.380 nan 0.000 0.472 10 H N 0.106 119.241 119.070 0.109 0.000 2.460 10 H HA -0.019 4.538 4.556 0.002 0.000 0.297 10 H C 0.140 175.620 175.328 0.252 0.000 1.103 10 H CA 1.418 57.569 56.048 0.170 0.000 1.292 10 H CB 0.169 30.003 29.762 0.121 0.000 1.376 10 H HN 0.324 nan 8.280 nan 0.000 0.531 11 T N 1.832 116.591 114.554 0.342 0.000 2.829 11 T HA 0.475 4.827 4.350 0.002 0.000 0.282 11 T C 0.330 175.208 174.700 0.298 0.000 0.990 11 T CA -0.788 61.486 62.100 0.292 0.000 1.028 11 T CB 1.366 70.402 68.868 0.280 0.000 0.951 11 T HN 0.199 nan 8.240 nan 0.000 0.460 12 I N 0.399 121.086 120.570 0.196 0.000 2.412 12 I HA 0.570 4.742 4.170 0.002 0.000 0.296 12 I C -0.891 175.207 176.117 -0.032 0.000 0.987 12 I CA -1.297 60.047 61.300 0.073 0.000 1.180 12 I CB 0.998 38.966 38.000 -0.052 0.000 1.340 12 I HN 0.553 nan 8.210 nan 0.000 0.455 13 Y N 7.199 127.383 120.300 -0.194 0.000 2.518 13 Y HA 0.627 5.178 4.550 0.002 0.000 0.344 13 Y C -0.729 174.972 175.900 -0.333 0.000 0.982 13 Y CA -0.700 57.152 58.100 -0.414 0.000 1.234 13 Y CB 0.595 38.875 38.460 -0.300 0.000 1.114 13 Y HN 0.528 nan 8.280 nan 0.000 0.515 14 I N 8.029 128.169 120.570 -0.717 0.000 2.331 14 I HA 0.264 4.436 4.170 0.002 0.000 0.292 14 I C -0.375 175.319 176.117 -0.704 0.000 0.998 14 I CA -0.475 60.503 61.300 -0.538 0.000 1.267 14 I CB 0.728 38.523 38.000 -0.342 0.000 1.386 14 I HN 0.669 nan 8.210 nan 0.000 0.476 15 N N 4.629 123.028 118.700 -0.502 0.000 2.701 15 N HA 0.310 5.051 4.740 0.002 0.000 0.290 15 N C -0.204 175.227 175.510 -0.132 0.000 1.338 15 N CA -0.890 51.948 53.050 -0.353 0.000 0.799 15 N CB 0.747 39.046 38.487 -0.314 0.000 1.491 15 N HN 0.549 nan 8.380 nan 0.000 0.540 16 N N -1.327 117.330 118.700 -0.071 0.000 2.756 16 N HA -0.157 4.585 4.740 0.002 0.000 0.248 16 N C -1.555 173.967 175.510 0.019 0.000 1.062 16 N CA 0.345 53.386 53.050 -0.016 0.000 0.696 16 N CB -1.549 36.937 38.487 -0.002 0.000 0.946 16 N HN 0.559 nan 8.380 nan 0.000 0.548 17 L N -0.023 121.212 121.223 0.019 0.000 2.360 17 L HA 0.374 4.715 4.340 0.002 0.000 0.271 17 L C 1.126 178.007 176.870 0.018 0.000 1.057 17 L CA -0.978 53.909 54.840 0.079 0.000 0.803 17 L CB 0.742 42.861 42.059 0.100 0.000 1.207 17 L HN 0.213 nan 8.230 nan 0.000 0.445 18 N N 1.649 120.349 118.700 0.000 0.000 2.400 18 N HA -0.060 4.681 4.740 0.002 0.000 0.278 18 N C 0.775 176.210 175.510 -0.126 0.000 1.247 18 N CA 0.365 53.372 53.050 -0.072 0.000 0.970 18 N CB 0.364 38.790 38.487 -0.101 0.000 1.312 18 N HN 0.578 nan 8.380 nan 0.000 0.488 19 E N 2.269 122.422 120.200 -0.078 0.000 2.333 19 E HA -0.223 4.128 4.350 0.002 0.000 0.200 19 E C 0.768 177.308 176.600 -0.100 0.000 1.010 19 E CA 1.006 57.361 56.400 -0.076 0.000 0.841 19 E CB 0.135 29.809 29.700 -0.044 0.000 0.757 19 E HN 0.611 nan 8.360 nan 0.000 0.508 20 K N 0.264 120.591 120.400 -0.122 0.000 2.504 20 K HA -0.018 4.303 4.320 0.002 0.000 0.195 20 K C 0.385 176.884 176.600 -0.168 0.000 1.036 20 K CA 0.253 56.468 56.287 -0.121 0.000 0.984 20 K CB 0.268 32.706 32.500 -0.103 0.000 0.788 20 K HN 0.045 nan 8.250 nan 0.000 0.488 21 I N 2.072 122.490 120.570 -0.254 0.000 2.472 21 I HA 0.074 4.246 4.170 0.002 0.000 0.290 21 I C 0.468 176.476 176.117 -0.182 0.000 1.016 21 I CA -0.610 60.495 61.300 -0.325 0.000 1.348 21 I CB 1.061 38.643 38.000 -0.697 0.000 1.417 21 I HN -0.036 nan 8.210 nan 0.000 0.521 22 K N 4.067 124.390 120.400 -0.129 0.000 2.319 22 K HA 0.028 4.349 4.320 0.002 0.000 0.265 22 K C 1.088 177.665 176.600 -0.038 0.000 1.000 22 K CA -0.310 55.940 56.287 -0.063 0.000 0.943 22 K CB 1.159 33.637 32.500 -0.036 0.000 0.950 22 K HN 0.449 nan 8.250 nan 0.000 0.485 23 K N 1.758 122.150 120.400 -0.014 0.000 2.009 23 K HA -0.255 4.066 4.320 0.002 0.000 0.210 23 K C 1.277 177.895 176.600 0.030 0.000 1.049 23 K CA 2.287 58.580 56.287 0.009 0.000 0.929 23 K CB -0.045 32.462 32.500 0.011 0.000 0.714 23 K HN 0.579 nan 8.250 nan 0.000 0.440 24 D N 0.134 120.550 120.400 0.027 0.000 2.149 24 D HA -0.131 4.511 4.640 0.002 0.000 0.201 24 D C 1.835 178.173 176.300 0.063 0.000 0.972 24 D CA 0.942 54.966 54.000 0.040 0.000 0.835 24 D CB 0.136 40.953 40.800 0.027 0.000 0.966 24 D HN 0.319 nan 8.370 nan 0.000 0.476 25 E N -0.565 119.669 120.200 0.058 0.000 2.110 25 E HA -0.174 4.177 4.350 0.002 0.000 0.193 25 E C 2.002 178.701 176.600 0.164 0.000 0.988 25 E CA 0.475 56.931 56.400 0.093 0.000 0.804 25 E CB -0.021 29.715 29.700 0.060 0.000 0.745 25 E HN 0.237 nan 8.360 nan 0.000 0.458 26 L N 1.394 122.694 121.223 0.128 0.000 1.988 26 L HA -0.145 4.197 4.340 0.002 0.000 0.207 26 L C 2.134 179.168 176.870 0.273 0.000 1.071 26 L CA 1.839 56.813 54.840 0.225 0.000 0.744 26 L CB -0.295 41.834 42.059 0.116 0.000 0.893 26 L HN -0.084 nan 8.230 nan 0.000 0.433 27 K N -0.417 120.086 120.400 0.172 0.000 2.089 27 K HA -0.258 4.063 4.320 0.002 0.000 0.210 27 K C 2.127 178.839 176.600 0.186 0.000 1.048 27 K CA 2.129 58.508 56.287 0.152 0.000 0.926 27 K CB -0.182 32.372 32.500 0.090 0.000 0.714 27 K HN 0.340 nan 8.250 nan 0.000 0.448 28 K N -0.029 120.476 120.400 0.175 0.000 2.062 28 K HA -0.018 4.303 4.320 0.002 0.000 0.205 28 K C 2.235 178.988 176.600 0.255 0.000 1.051 28 K CA 1.206 57.600 56.287 0.179 0.000 0.941 28 K CB 0.042 32.618 32.500 0.126 0.000 0.719 28 K HN -0.021 nan 8.250 nan 0.000 0.440 29 S N 1.372 117.260 115.700 0.313 0.000 2.423 29 S HA -0.014 4.458 4.470 0.002 0.000 0.231 29 S C 1.808 176.657 174.600 0.415 0.000 1.014 29 S CA 0.812 59.251 58.200 0.399 0.000 0.965 29 S CB -0.074 63.438 63.200 0.521 0.000 0.785 29 S HN 0.182 nan 8.310 nan 0.000 0.495 30 L N 0.225 121.676 121.223 0.380 0.000 2.240 30 L HA -0.033 4.308 4.340 0.002 0.000 0.211 30 L C 2.494 179.554 176.870 0.317 0.000 1.106 30 L CA 0.983 55.988 54.840 0.274 0.000 0.793 30 L CB -0.429 41.767 42.059 0.228 0.000 0.927 30 L HN 0.425 nan 8.230 nan 0.000 0.446 31 H N 0.244 119.428 119.070 0.190 0.000 2.395 31 H HA -0.068 4.490 4.556 0.002 0.000 0.299 31 H C 2.147 177.565 175.328 0.150 0.000 1.070 31 H CA 1.208 57.353 56.048 0.161 0.000 1.356 31 H CB 0.436 30.264 29.762 0.110 0.000 1.401 31 H HN 0.308 nan 8.280 nan 0.000 0.524 32 A N 0.850 123.797 122.820 0.212 0.000 1.997 32 A HA -0.167 4.154 4.320 0.002 0.000 0.221 32 A C 2.506 180.103 177.584 0.023 0.000 1.172 32 A CA 1.708 53.819 52.037 0.124 0.000 0.645 32 A CB -0.558 18.529 19.000 0.145 0.000 0.813 32 A HN 0.452 nan 8.150 nan 0.000 0.454 33 I N -3.306 117.255 120.570 -0.015 0.000 2.685 33 I HA 0.030 4.202 4.170 0.002 0.000 0.251 33 I C 1.602 177.621 176.117 -0.165 0.000 1.102 33 I CA 0.584 61.767 61.300 -0.194 0.000 1.442 33 I CB -0.059 37.687 38.000 -0.424 0.000 1.194 33 I HN 0.253 nan 8.210 nan 0.000 0.448 34 F N 1.014 121.023 119.950 0.099 0.000 2.789 34 F HA -0.035 4.493 4.527 0.002 0.000 0.300 34 F C 2.652 178.647 175.800 0.326 0.000 1.132 34 F CA 0.562 58.748 58.000 0.309 0.000 1.404 34 F CB -0.437 38.702 39.000 0.233 0.000 1.114 34 F HN 0.058 nan 8.300 nan 0.000 0.584 35 S N 1.088 116.849 115.700 0.101 0.000 2.423 35 S HA -0.224 4.248 4.470 0.002 0.000 0.231 35 S C 1.835 176.468 174.600 0.056 0.000 1.014 35 S CA 0.814 58.967 58.200 -0.078 0.000 0.965 35 S CB -0.582 62.350 63.200 -0.446 0.000 0.785 35 S HN 0.500 nan 8.310 nan 0.000 0.495 36 R N 0.088 120.588 120.500 0.001 0.000 2.328 36 R HA 0.319 4.660 4.340 0.002 0.000 0.200 36 R C 0.609 176.743 176.300 -0.277 0.000 0.983 36 R CA 0.561 56.569 56.100 -0.153 0.000 1.062 36 R CB -1.133 29.006 30.300 -0.269 0.000 0.956 36 R HN 0.456 nan 8.270 nan 0.000 0.479 37 F N -0.280 119.682 119.950 0.021 0.000 2.720 37 F HA 0.494 5.023 4.527 0.002 0.000 0.301 37 F C 1.198 176.973 175.800 -0.042 0.000 1.103 37 F CA 0.641 58.612 58.000 -0.049 0.000 1.291 37 F CB 1.169 40.089 39.000 -0.133 0.000 1.086 37 F HN 0.341 nan 8.300 nan 0.000 0.592 38 G N -0.123 108.819 108.800 0.236 0.000 2.356 38 G HA2 0.038 3.999 3.960 0.002 0.000 0.288 38 G HA3 0.038 3.999 3.960 0.002 0.000 0.288 38 G C -1.635 173.443 174.900 0.297 0.000 1.302 38 G CA -1.111 44.120 45.100 0.218 0.000 0.887 38 G HN -0.075 nan 8.290 nan 0.000 0.521 39 Q N 0.055 120.008 119.800 0.256 0.000 2.293 39 Q HA 0.470 4.812 4.340 0.002 0.000 0.263 39 Q C -0.128 176.030 176.000 0.264 0.000 1.002 39 Q CA -0.182 55.757 55.803 0.226 0.000 0.910 39 Q CB 0.258 29.094 28.738 0.163 0.000 1.185 39 Q HN 0.400 nan 8.270 nan 0.000 0.401 40 I N 5.754 126.434 120.570 0.184 0.000 2.325 40 I HA -0.017 4.154 4.170 0.002 0.000 0.291 40 I C 0.959 177.112 176.117 0.059 0.000 1.019 40 I CA -0.262 61.048 61.300 0.017 0.000 1.302 40 I CB 1.029 38.997 38.000 -0.053 0.000 1.401 40 I HN 0.751 nan 8.210 nan 0.000 0.485 41 L N 4.188 125.422 121.223 0.017 0.000 2.109 41 L HA 0.034 4.375 4.340 0.002 0.000 0.207 41 L C 0.263 177.136 176.870 0.007 0.000 1.086 41 L CA 1.215 56.070 54.840 0.025 0.000 0.760 41 L CB -0.120 41.954 42.059 0.024 0.000 0.910 41 L HN 0.716 nan 8.230 nan 0.000 0.437 42 D N -2.279 118.110 120.400 -0.018 0.000 2.884 42 D HA 0.274 4.916 4.640 0.002 0.000 0.255 42 D C -1.350 174.935 176.300 -0.025 0.000 1.142 42 D CA -0.517 53.476 54.000 -0.011 0.000 0.726 42 D CB 0.966 41.760 40.800 -0.009 0.000 1.436 42 D HN -0.113 nan 8.370 nan 0.000 0.441 43 I N 2.514 123.085 120.570 0.002 0.000 2.321 43 I HA 0.373 4.544 4.170 0.002 0.000 0.291 43 I C -0.398 175.744 176.117 0.041 0.000 0.998 43 I CA -0.655 60.650 61.300 0.009 0.000 1.227 43 I CB 1.170 39.190 38.000 0.032 0.000 1.368 43 I HN 0.257 nan 8.210 nan 0.000 0.466 44 L N 7.400 128.671 121.223 0.080 0.000 2.272 44 L HA 0.620 4.962 4.340 0.002 0.000 0.289 44 L C -0.735 176.227 176.870 0.153 0.000 1.032 44 L CA -0.676 54.226 54.840 0.103 0.000 0.810 44 L CB 1.529 43.637 42.059 0.082 0.000 1.205 44 L HN 0.300 nan 8.230 nan 0.000 0.422 45 V N 2.170 122.146 119.914 0.103 0.000 2.686 45 V HA 0.526 4.648 4.120 0.002 0.000 0.306 45 V C -0.424 175.714 176.094 0.072 0.000 1.065 45 V CA -0.453 61.904 62.300 0.094 0.000 0.894 45 V CB 2.315 34.178 31.823 0.067 0.000 1.004 45 V HN 0.833 nan 8.190 nan 0.000 0.424 46 S N 4.665 120.412 115.700 0.077 0.000 2.536 46 S HA 0.611 5.082 4.470 0.002 0.000 0.287 46 S C -0.142 174.483 174.600 0.042 0.000 1.101 46 S CA -0.882 57.349 58.200 0.052 0.000 0.950 46 S CB 2.254 65.486 63.200 0.052 0.000 1.056 46 S HN 0.646 nan 8.310 nan 0.000 0.481 47 R N 1.587 122.101 120.500 0.024 0.000 2.515 47 R HA 0.218 4.559 4.340 0.002 0.000 0.294 47 R C 0.625 176.933 176.300 0.014 0.000 1.021 47 R CA 0.031 56.139 56.100 0.013 0.000 1.081 47 R CB 0.195 30.494 30.300 -0.001 0.000 1.263 47 R HN 0.843 nan 8.270 nan 0.000 0.557 48 S N -0.074 115.639 115.700 0.023 0.000 2.587 48 S HA -0.025 4.446 4.470 0.002 0.000 0.260 48 S C 1.295 175.909 174.600 0.024 0.000 1.353 48 S CA -0.657 57.556 58.200 0.022 0.000 0.995 48 S CB 0.871 64.087 63.200 0.027 0.000 0.912 48 S HN 0.191 nan 8.310 nan 0.000 0.568 49 L N 0.924 122.160 121.223 0.021 0.000 1.990 49 L HA -0.070 4.271 4.340 0.002 0.000 0.213 49 L C 2.478 179.367 176.870 0.031 0.000 1.072 49 L CA 2.038 56.891 54.840 0.021 0.000 0.755 49 L CB -0.679 41.390 42.059 0.017 0.000 0.889 49 L HN 0.900 nan 8.230 nan 0.000 0.432 50 K N -1.639 118.784 120.400 0.039 0.000 2.439 50 K HA -0.052 4.270 4.320 0.002 0.000 0.197 50 K C 0.994 177.640 176.600 0.077 0.000 1.041 50 K CA 0.744 57.062 56.287 0.053 0.000 0.970 50 K CB 0.161 32.691 32.500 0.050 0.000 0.773 50 K HN 0.339 nan 8.250 nan 0.000 0.479 51 M N 0.637 120.280 119.600 0.072 0.000 2.289 51 M HA 0.087 4.568 4.480 0.002 0.000 0.335 51 M C -0.289 176.049 176.300 0.064 0.000 0.961 51 M CA -0.019 55.339 55.300 0.097 0.000 1.018 51 M CB 0.708 33.376 32.600 0.113 0.000 1.678 51 M HN -0.001 nan 8.290 nan 0.000 0.589 52 R N 0.081 120.603 120.500 0.037 0.000 2.594 52 R HA 0.505 4.846 4.340 0.002 0.000 0.272 52 R C 1.016 177.314 176.300 -0.003 0.000 1.074 52 R CA 0.839 56.947 56.100 0.013 0.000 1.105 52 R CB -0.035 30.267 30.300 0.004 0.000 1.008 52 R HN 0.268 nan 8.270 nan 0.000 0.472 53 G N 0.644 109.433 108.800 -0.019 0.000 2.162 53 G HA2 -0.307 3.654 3.960 0.002 0.000 0.260 53 G HA3 -0.307 3.654 3.960 0.002 0.000 0.260 53 G C -0.228 174.628 174.900 -0.073 0.000 0.976 53 G CA 0.481 45.562 45.100 -0.032 0.000 0.655 53 G HN 0.665 nan 8.290 nan 0.000 0.533 54 Q N -0.615 119.132 119.800 -0.089 0.000 2.359 54 Q HA 0.824 5.166 4.340 0.002 0.000 0.275 54 Q C -0.146 175.742 176.000 -0.187 0.000 1.082 54 Q CA -0.220 55.449 55.803 -0.224 0.000 0.849 54 Q CB 2.322 30.946 28.738 -0.189 0.000 1.377 54 Q HN 1.045 nan 8.270 nan 0.000 0.452 55 A N 1.003 123.601 122.820 -0.370 0.000 2.594 55 A HA 0.760 5.082 4.320 0.002 0.000 0.295 55 A C -1.919 175.400 177.584 -0.442 0.000 1.071 55 A CA -0.547 51.352 52.037 -0.230 0.000 0.685 55 A CB 1.062 19.976 19.000 -0.143 0.000 1.285 55 A HN 0.556 nan 8.150 nan 0.000 0.405 56 F N 0.975 120.879 119.950 -0.077 0.000 2.477 56 F HA 0.554 5.082 4.527 0.002 0.000 0.335 56 F C -0.100 175.623 175.800 -0.128 0.000 1.130 56 F CA -0.594 57.370 58.000 -0.061 0.000 0.948 56 F CB 2.466 41.471 39.000 0.008 0.000 1.154 56 F HN 0.296 nan 8.300 nan 0.000 0.439 57 V N 5.426 125.294 119.914 -0.077 0.000 2.357 57 V HA 0.411 4.533 4.120 0.002 0.000 0.284 57 V C -0.051 175.878 176.094 -0.274 0.000 1.018 57 V CA -0.689 61.446 62.300 -0.274 0.000 0.841 57 V CB 1.480 32.965 31.823 -0.562 0.000 0.991 57 V HN 0.519 nan 8.190 nan 0.000 0.437 58 I N 5.603 126.031 120.570 -0.237 0.000 2.307 58 I HA 0.427 4.598 4.170 0.002 0.000 0.289 58 I C -0.566 175.440 176.117 -0.185 0.000 1.021 58 I CA -0.084 61.158 61.300 -0.098 0.000 1.224 58 I CB 0.614 38.612 38.000 -0.003 0.000 1.376 58 I HN 0.370 nan 8.210 nan 0.000 0.470 59 F N 5.001 125.022 119.950 0.119 0.000 2.379 59 F HA 0.319 4.848 4.527 0.002 0.000 0.332 59 F C 1.543 177.450 175.800 0.179 0.000 1.096 59 F CA -0.541 57.535 58.000 0.126 0.000 1.105 59 F CB 1.163 40.225 39.000 0.102 0.000 1.189 59 F HN 0.426 nan 8.300 nan 0.000 0.515 60 K N 0.307 120.911 120.400 0.341 0.000 2.097 60 K HA -0.068 4.254 4.320 0.002 0.000 0.206 60 K C 0.006 176.814 176.600 0.347 0.000 1.049 60 K CA 1.265 57.719 56.287 0.278 0.000 0.933 60 K CB 0.210 32.821 32.500 0.185 0.000 0.717 60 K HN 0.494 nan 8.250 nan 0.000 0.442 61 E N 0.384 120.736 120.200 0.254 0.000 2.183 61 E HA 0.063 4.415 4.350 0.002 0.000 0.271 61 E C 0.971 177.554 176.600 -0.028 0.000 0.919 61 E CA -0.237 56.228 56.400 0.108 0.000 0.781 61 E CB 2.171 31.913 29.700 0.070 0.000 1.140 61 E HN -0.145 nan 8.360 nan 0.000 0.402 62 V N 1.810 121.579 119.914 -0.242 0.000 2.469 62 V HA -0.269 3.853 4.120 0.002 0.000 0.251 62 V C 1.941 177.957 176.094 -0.131 0.000 1.064 62 V CA 2.008 64.140 62.300 -0.280 0.000 1.066 62 V CB -0.690 30.919 31.823 -0.357 0.000 0.667 62 V HN 0.541 nan 8.190 nan 0.000 0.461 63 S N 0.841 116.484 115.700 -0.095 0.000 2.374 63 S HA -0.248 4.224 4.470 0.002 0.000 0.227 63 S C 2.150 176.691 174.600 -0.098 0.000 1.037 63 S CA 1.867 60.029 58.200 -0.064 0.000 1.024 63 S CB -0.510 62.669 63.200 -0.034 0.000 0.861 63 S HN 0.663 nan 8.310 nan 0.000 0.456 64 S N 1.925 117.529 115.700 -0.161 0.000 2.383 64 S HA 0.062 4.534 4.470 0.002 0.000 0.227 64 S C 2.241 176.388 174.600 -0.755 0.000 1.026 64 S CA 0.896 58.863 58.200 -0.388 0.000 0.981 64 S CB -0.495 62.462 63.200 -0.406 0.000 0.818 64 S HN 0.656 nan 8.310 nan 0.000 0.472 65 A N 1.387 123.911 122.820 -0.494 0.000 1.970 65 A HA -0.002 4.319 4.320 0.002 0.000 0.216 65 A C 2.277 179.818 177.584 -0.071 0.000 1.170 65 A CA 1.547 53.425 52.037 -0.266 0.000 0.645 65 A CB -1.107 17.984 19.000 0.151 0.000 0.816 65 A HN 0.442 nan 8.150 nan 0.000 0.447 66 T N 1.063 115.636 114.554 0.032 0.000 2.746 66 T HA -0.129 4.222 4.350 0.002 0.000 0.267 66 T C 1.744 176.420 174.700 -0.041 0.000 1.039 66 T CA 1.768 63.938 62.100 0.116 0.000 1.142 66 T CB -0.375 68.550 68.868 0.095 0.000 0.866 66 T HN 0.527 nan 8.240 nan 0.000 0.444 67 N N 1.351 119.996 118.700 -0.092 0.000 2.207 67 N HA 0.142 4.883 4.740 0.002 0.000 0.182 67 N C 2.063 177.396 175.510 -0.294 0.000 1.020 67 N CA 1.065 54.085 53.050 -0.051 0.000 0.858 67 N CB -0.647 37.919 38.487 0.131 0.000 0.991 67 N HN 0.393 nan 8.380 nan 0.000 0.427 68 A N 1.263 123.659 122.820 -0.707 0.000 1.902 68 A HA -0.089 4.233 4.320 0.002 0.000 0.217 68 A C 2.216 179.539 177.584 -0.434 0.000 1.181 68 A CA 0.971 52.328 52.037 -1.133 0.000 0.623 68 A CB -0.875 17.649 19.000 -0.793 0.000 0.818 68 A HN 0.307 nan 8.150 nan 0.000 0.443 69 L N -1.309 119.733 121.223 -0.302 0.000 1.970 69 L HA -0.226 4.115 4.340 0.002 0.000 0.212 69 L C 2.757 179.529 176.870 -0.163 0.000 1.071 69 L CA 1.987 56.684 54.840 -0.238 0.000 0.751 69 L CB -0.185 41.631 42.059 -0.404 0.000 0.889 69 L HN 0.268 nan 8.230 nan 0.000 0.432 70 R N -0.646 119.767 120.500 -0.145 0.000 2.090 70 R HA -0.033 4.309 4.340 0.002 0.000 0.228 70 R C 2.329 178.606 176.300 -0.038 0.000 1.110 70 R CA 1.425 57.481 56.100 -0.074 0.000 0.973 70 R CB -0.364 29.910 30.300 -0.042 0.000 0.869 70 R HN 0.340 nan 8.270 nan 0.000 0.440 71 S N -0.347 115.333 115.700 -0.033 0.000 2.436 71 S HA 0.059 4.531 4.470 0.002 0.000 0.228 71 S C 1.273 175.859 174.600 -0.023 0.000 1.014 71 S CA 0.864 59.080 58.200 0.026 0.000 0.950 71 S CB 0.186 63.514 63.200 0.213 0.000 0.784 71 S HN 0.179 nan 8.310 nan 0.000 0.504 72 M N 0.797 120.360 119.600 -0.063 0.000 2.346 72 M HA 0.289 4.770 4.480 0.002 0.000 0.280 72 M C 0.207 176.547 176.300 0.066 0.000 1.075 72 M CA -0.000 55.263 55.300 -0.061 0.000 0.989 72 M CB -0.422 32.072 32.600 -0.177 0.000 1.447 72 M HN 0.164 nan 8.290 nan 0.000 0.511 73 Q N 1.385 121.207 119.800 0.036 0.000 2.286 73 Q HA 0.265 4.606 4.340 0.002 0.000 0.290 73 Q C 1.234 177.287 176.000 0.090 0.000 1.049 73 Q CA 1.866 57.696 55.803 0.044 0.000 0.923 73 Q CB 0.267 29.008 28.738 0.004 0.000 1.183 73 Q HN 0.655 nan 8.270 nan 0.000 0.383 74 G N 3.708 112.560 108.800 0.087 0.000 2.186 74 G HA2 -0.347 3.615 3.960 0.002 0.000 0.266 74 G HA3 -0.347 3.615 3.960 0.002 0.000 0.266 74 G C -0.056 174.919 174.900 0.125 0.000 0.982 74 G CA 0.379 45.530 45.100 0.085 0.000 0.670 74 G HN 0.711 nan 8.290 nan 0.000 0.533 75 F N 2.313 122.273 119.950 0.016 0.000 2.506 75 F HA 0.511 5.039 4.527 0.002 0.000 0.371 75 F C -1.473 174.364 175.800 0.061 0.000 1.078 75 F CA -2.174 55.836 58.000 0.017 0.000 1.195 75 F CB 0.831 39.818 39.000 -0.023 0.000 1.099 75 F HN -0.042 nan 8.300 nan 0.000 0.548 76 P HA -0.026 nan 4.420 nan 0.000 0.264 76 P C -1.339 175.619 177.300 -0.570 0.000 1.183 76 P CA 0.567 63.382 63.100 -0.474 0.000 0.763 76 P CB 0.189 31.652 31.700 -0.395 0.000 0.807 77 F N 4.826 124.564 119.950 -0.354 0.000 2.839 77 F HA 0.265 4.794 4.527 0.002 0.000 0.344 77 F C -0.971 174.815 175.800 -0.022 0.000 1.242 77 F CA -0.602 57.260 58.000 -0.229 0.000 1.091 77 F CB 0.460 39.426 39.000 -0.056 0.000 1.374 77 F HN 0.278 nan 8.300 nan 0.000 0.553 78 Y N 5.660 125.682 120.300 -0.463 0.000 3.234 78 Y HA -0.266 4.285 4.550 0.002 0.000 0.207 78 Y C 0.957 176.744 175.900 -0.189 0.000 1.316 78 Y CA 1.221 59.104 58.100 -0.361 0.000 1.309 78 Y CB -1.546 36.652 38.460 -0.438 0.000 1.408 78 Y HN 0.792 nan 8.280 nan 0.000 0.544 79 D N -2.019 118.348 120.400 -0.056 0.000 3.046 79 D HA -0.221 4.420 4.640 0.002 0.000 0.210 79 D C 0.183 176.468 176.300 -0.025 0.000 1.124 79 D CA 1.539 55.515 54.000 -0.041 0.000 0.986 79 D CB -0.444 40.344 40.800 -0.020 0.000 1.118 79 D HN 0.564 nan 8.370 nan 0.000 0.416 80 K N 0.687 121.084 120.400 -0.004 0.000 2.463 80 K HA 0.316 4.637 4.320 0.002 0.000 0.255 80 K C -2.628 173.989 176.600 0.029 0.000 0.942 80 K CA -1.544 54.755 56.287 0.019 0.000 0.814 80 K CB 2.897 35.425 32.500 0.047 0.000 1.122 80 K HN -0.167 nan 8.250 nan 0.000 0.425 81 P HA -0.003 nan 4.420 nan 0.000 0.267 81 P C -0.125 177.205 177.300 0.051 0.000 1.205 81 P CA 0.231 63.337 63.100 0.009 0.000 0.765 81 P CB 0.576 32.280 31.700 0.006 0.000 0.828 82 M N 2.838 122.487 119.600 0.083 0.000 2.043 82 M HA 0.165 4.646 4.480 0.002 0.000 0.272 82 M C 1.003 177.327 176.300 0.040 0.000 1.279 82 M CA 0.628 55.978 55.300 0.083 0.000 1.109 82 M CB 0.282 32.957 32.600 0.125 0.000 1.377 82 M HN 0.293 nan 8.290 nan 0.000 0.469 83 R N 1.384 121.883 120.500 -0.001 0.000 2.921 83 R HA 0.446 4.788 4.340 0.002 0.000 0.269 83 R C -2.021 174.247 176.300 -0.054 0.000 1.696 83 R CA -0.177 55.913 56.100 -0.016 0.000 1.161 83 R CB 0.601 30.895 30.300 -0.011 0.000 1.337 83 R HN 0.656 nan 8.270 nan 0.000 0.496 84 I N 3.879 124.420 120.570 -0.048 0.000 2.336 84 I HA 0.322 4.493 4.170 0.002 0.000 0.292 84 I C -0.007 176.051 176.117 -0.099 0.000 0.991 84 I CA -0.558 60.686 61.300 -0.094 0.000 1.227 84 I CB 1.837 39.778 38.000 -0.099 0.000 1.366 84 I HN 0.441 nan 8.210 nan 0.000 0.466 85 Q N 4.117 123.884 119.800 -0.055 0.000 2.496 85 Q HA 0.509 4.851 4.340 0.002 0.000 0.286 85 Q C -1.440 174.517 176.000 -0.072 0.000 1.103 85 Q CA -0.999 54.763 55.803 -0.068 0.000 0.813 85 Q CB 2.045 30.827 28.738 0.074 0.000 1.444 85 Q HN 0.343 nan 8.270 nan 0.000 0.443 86 Y N 0.603 120.937 120.300 0.055 0.000 2.379 86 Y HA 0.296 4.847 4.550 0.002 0.000 0.337 86 Y C 0.609 176.564 175.900 0.092 0.000 1.238 86 Y CA -0.347 57.792 58.100 0.066 0.000 1.405 86 Y CB 0.379 38.864 38.460 0.041 0.000 1.310 86 Y HN 0.642 nan 8.280 nan 0.000 0.569 87 A N 2.868 125.878 122.820 0.318 0.000 2.462 87 A HA 0.105 4.426 4.320 0.002 0.000 0.243 87 A C 1.221 178.902 177.584 0.162 0.000 1.076 87 A CA -0.429 51.767 52.037 0.265 0.000 0.773 87 A CB 0.245 19.434 19.000 0.316 0.000 1.010 87 A HN 0.937 nan 8.150 nan 0.000 0.493 88 K N 0.104 120.556 120.400 0.087 0.000 2.211 88 K HA -0.049 4.273 4.320 0.002 0.000 0.203 88 K C 0.556 177.180 176.600 0.041 0.000 1.050 88 K CA 1.676 57.987 56.287 0.040 0.000 0.945 88 K CB -0.174 32.321 32.500 -0.009 0.000 0.732 88 K HN 0.935 nan 8.250 nan 0.000 0.451 89 T N -1.104 113.482 114.554 0.052 0.000 2.906 89 T HA 0.253 4.604 4.350 0.002 0.000 0.295 89 T C -0.777 173.949 174.700 0.043 0.000 1.061 89 T CA -1.210 60.908 62.100 0.031 0.000 1.000 89 T CB 2.100 70.969 68.868 0.003 0.000 1.103 89 T HN -0.190 nan 8.240 nan 0.000 0.486 90 D N 1.905 122.322 120.400 0.029 0.000 2.414 90 D HA 0.306 4.947 4.640 0.002 0.000 0.242 90 D C 0.511 176.802 176.300 -0.015 0.000 1.129 90 D CA 0.145 54.160 54.000 0.025 0.000 0.885 90 D CB 0.899 41.701 40.800 0.003 0.000 1.198 90 D HN 0.536 nan 8.370 nan 0.000 0.437 91 S N 0.995 116.682 115.700 -0.022 0.000 2.596 91 S HA -0.006 4.465 4.470 0.002 0.000 0.260 91 S C 0.983 175.542 174.600 -0.068 0.000 1.336 91 S CA -0.688 57.474 58.200 -0.064 0.000 0.993 91 S CB 0.689 63.856 63.200 -0.055 0.000 0.923 91 S HN 0.368 nan 8.310 nan 0.000 0.567 92 D N 1.277 121.632 120.400 -0.075 0.000 2.097 92 D HA -0.116 4.525 4.640 0.002 0.000 0.195 92 D C 1.847 178.112 176.300 -0.058 0.000 0.989 92 D CA 1.234 55.197 54.000 -0.062 0.000 0.827 92 D CB -0.410 40.353 40.800 -0.060 0.000 0.966 92 D HN 0.648 nan 8.370 nan 0.000 0.456 93 I N -1.951 118.584 120.570 -0.059 0.000 2.614 93 I HA -0.133 4.038 4.170 0.002 0.000 0.258 93 I C 1.714 177.784 176.117 -0.079 0.000 1.189 93 I CA 0.778 62.045 61.300 -0.055 0.000 1.462 93 I CB -0.152 37.822 38.000 -0.043 0.000 1.092 93 I HN -0.125 nan 8.210 nan 0.000 0.442 94 I N 2.121 122.627 120.570 -0.106 0.000 2.400 94 I HA -0.004 4.168 4.170 0.002 0.000 0.248 94 I C 2.921 178.950 176.117 -0.147 0.000 1.109 94 I CA 1.356 62.543 61.300 -0.188 0.000 1.425 94 I CB -1.367 36.482 38.000 -0.253 0.000 1.094 94 I HN 0.284 nan 8.210 nan 0.000 0.425 95 A N 1.206 123.971 122.820 -0.092 0.000 2.015 95 A HA -0.162 4.159 4.320 0.002 0.000 0.219 95 A C 2.568 180.121 177.584 -0.052 0.000 1.163 95 A CA 2.045 54.045 52.037 -0.063 0.000 0.646 95 A CB -0.694 18.278 19.000 -0.046 0.000 0.806 95 A HN 0.414 nan 8.150 nan 0.000 0.448 96 K N -0.396 119.973 120.400 -0.052 0.000 2.057 96 K HA 0.048 4.370 4.320 0.002 0.000 0.206 96 K C 1.942 178.519 176.600 -0.038 0.000 1.050 96 K CA 1.748 58.012 56.287 -0.040 0.000 0.935 96 K CB -0.793 31.685 32.500 -0.036 0.000 0.715 96 K HN 0.592 nan 8.250 nan 0.000 0.439 97 M N 0.749 120.318 119.600 -0.051 0.000 2.175 97 M HA 0.041 4.522 4.480 0.002 0.000 0.264 97 M C 1.832 178.110 176.300 -0.037 0.000 1.063 97 M CA 1.586 56.860 55.300 -0.044 0.000 1.119 97 M CB -0.086 32.480 32.600 -0.057 0.000 1.377 97 M HN 0.439 nan 8.290 nan 0.000 0.415 98 K N 0.000 120.371 120.400 -0.049 0.000 2.780 98 K HA 0.000 4.321 4.320 0.002 0.000 0.191 98 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 98 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543