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 1m2d_1_A DATA FIRST_RESID 3 DATA SEQUENCE FKHVFVCVQD RPPGHPQGSC AQRGSREVFQ AFMEKIQTDP QLFMTTVITP DATA SEQUENCE TGCMNASMMG PVVVVYPDGV WYGQVKPEDV DEIVEKHLKG GEPVERLVIS DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.794 175.800 -0.010 0.000 0.967 3 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 3 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 4 K N 4.165 123.964 120.400 -1.001 0.000 2.371 4 K HA 0.385 4.703 4.320 -0.002 0.000 0.251 4 K C -1.751 174.111 176.600 -1.229 0.000 0.934 4 K CA -0.983 54.787 56.287 -0.861 0.000 0.798 4 K CB 2.537 34.776 32.500 -0.435 0.000 1.204 4 K HN 0.811 nan 8.250 nan 0.000 0.427 5 H N 1.276 119.858 119.070 -0.814 0.000 2.646 5 H HA 0.330 4.885 4.556 -0.002 0.000 0.328 5 H C -1.260 173.787 175.328 -0.469 0.000 0.998 5 H CA -0.903 54.804 56.048 -0.570 0.000 1.225 5 H CB 1.093 30.760 29.762 -0.159 0.000 1.457 5 H HN 0.156 nan 8.280 nan 0.000 0.505 6 V N 6.709 126.415 119.914 -0.347 0.000 2.370 6 V HA 0.221 4.339 4.120 -0.002 0.000 0.283 6 V C -0.578 175.209 176.094 -0.512 0.000 1.023 6 V CA -0.417 61.630 62.300 -0.422 0.000 0.857 6 V CB 0.693 32.169 31.823 -0.578 0.000 0.985 6 V HN 0.593 nan 8.190 nan 0.000 0.443 7 F N 3.672 123.497 119.950 -0.209 0.000 2.411 7 F HA 0.603 5.130 4.527 -0.001 0.000 0.352 7 F C 0.045 175.753 175.800 -0.153 0.000 1.123 7 F CA -0.742 57.160 58.000 -0.165 0.000 1.044 7 F CB 1.927 40.798 39.000 -0.215 0.000 1.135 7 F HN 0.178 nan 8.300 nan 0.000 0.461 8 V N 3.226 123.190 119.914 0.083 0.000 2.378 8 V HA 0.172 4.291 4.120 -0.002 0.000 0.288 8 V C -0.234 175.889 176.094 0.048 0.000 1.016 8 V CA -1.108 61.247 62.300 0.090 0.000 0.840 8 V CB 1.546 33.506 31.823 0.228 0.000 0.994 8 V HN 0.942 nan 8.190 nan 0.000 0.431 9 C N 6.516 125.841 119.300 0.042 0.000 2.651 9 C HA 0.347 4.806 4.460 -0.002 0.000 0.410 9 C C 1.467 176.461 174.990 0.006 0.000 1.372 9 C CA 0.360 59.388 59.018 0.016 0.000 1.707 9 C CB -0.422 27.339 27.740 0.034 0.000 2.501 9 C HN 0.918 nan 8.230 nan 0.000 0.598 10 V N 3.497 123.382 119.914 -0.047 0.000 3.319 10 V HA 0.254 4.373 4.120 -0.002 0.000 0.317 10 V C 0.497 176.566 176.094 -0.042 0.000 1.411 10 V CA -0.011 62.253 62.300 -0.061 0.000 1.112 10 V CB -0.965 30.757 31.823 -0.169 0.000 1.031 10 V HN 0.903 nan 8.190 nan 0.000 0.448 11 Q N 1.920 121.703 119.800 -0.029 0.000 2.286 11 Q HA 0.187 4.526 4.340 -0.002 0.000 0.290 11 Q C -0.394 175.592 176.000 -0.022 0.000 1.049 11 Q CA 0.927 56.712 55.803 -0.030 0.000 0.923 11 Q CB 0.563 29.285 28.738 -0.026 0.000 1.183 11 Q HN 0.679 nan 8.270 nan 0.000 0.383 12 D N 2.118 122.500 120.400 -0.031 0.000 2.340 12 D HA 0.535 5.174 4.640 -0.002 0.000 0.243 12 D C -0.900 175.368 176.300 -0.053 0.000 0.988 12 D CA -0.468 53.516 54.000 -0.026 0.000 0.959 12 D CB 0.920 41.711 40.800 -0.015 0.000 1.226 12 D HN 0.476 nan 8.370 nan 0.000 0.509 13 R N 1.334 121.806 120.500 -0.047 0.000 2.771 13 R HA 0.479 4.818 4.340 -0.002 0.000 0.274 13 R C -2.439 173.851 176.300 -0.017 0.000 0.987 13 R CA -1.669 54.381 56.100 -0.083 0.000 0.908 13 R CB 1.031 31.230 30.300 -0.168 0.000 1.213 13 R HN 0.319 nan 8.270 nan 0.000 0.468 14 P HA 0.124 nan 4.420 nan 0.000 0.270 14 P C -1.811 175.523 177.300 0.057 0.000 1.223 14 P CA -0.981 62.134 63.100 0.026 0.000 0.785 14 P CB 0.225 31.941 31.700 0.028 0.000 0.923 15 P HA -0.080 nan 4.420 nan 0.000 0.220 15 P C 1.297 178.633 177.300 0.060 0.000 1.148 15 P CA 1.522 64.652 63.100 0.049 0.000 0.803 15 P CB -0.305 31.415 31.700 0.033 0.000 0.782 16 G N -1.868 106.970 108.800 0.063 0.000 2.920 16 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.208 16 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.208 16 G C 0.117 175.060 174.900 0.072 0.000 1.159 16 G CA -0.034 45.099 45.100 0.054 0.000 0.784 16 G HN 0.321 nan 8.290 nan 0.000 0.535 17 H N 1.320 120.396 119.070 0.010 0.000 2.975 17 H HA 0.238 4.792 4.556 -0.003 0.000 0.303 17 H C -1.112 174.223 175.328 0.012 0.000 1.023 17 H CA -1.415 54.640 56.048 0.011 0.000 1.473 17 H CB 1.462 31.231 29.762 0.012 0.000 1.498 17 H HN -0.055 nan 8.280 nan 0.000 0.549 18 P HA -0.176 nan 4.420 nan 0.000 0.216 18 P C 0.774 177.998 177.300 -0.127 0.000 1.153 18 P CA 1.318 64.301 63.100 -0.194 0.000 0.858 18 P CB 0.332 31.909 31.700 -0.204 0.000 0.789 19 Q N -1.166 118.523 119.800 -0.186 0.000 2.444 19 Q HA 0.246 4.584 4.340 -0.002 0.000 0.206 19 Q C 1.268 177.341 176.000 0.122 0.000 0.948 19 Q CA 0.704 56.508 55.803 0.001 0.000 0.946 19 Q CB -0.679 28.088 28.738 0.048 0.000 1.027 19 Q HN 0.210 nan 8.270 nan 0.000 0.513 20 G N 0.558 109.464 108.800 0.176 0.000 2.575 20 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.267 20 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.267 20 G C -0.156 174.844 174.900 0.166 0.000 1.264 20 G CA 0.023 45.217 45.100 0.157 0.000 0.935 20 G HN 0.846 nan 8.290 nan 0.000 0.568 21 S N -3.052 112.704 115.700 0.093 0.000 2.588 21 S HA 0.528 4.996 4.470 -0.002 0.000 0.269 21 S C 0.749 175.383 174.600 0.056 0.000 1.157 21 S CA 0.347 58.584 58.200 0.062 0.000 0.824 21 S CB 1.289 64.502 63.200 0.023 0.000 1.126 21 S HN 1.523 nan 8.310 nan 0.000 0.464 22 C N 1.044 120.375 119.300 0.052 0.000 2.440 22 C HA 0.167 4.625 4.460 -0.002 0.000 0.278 22 C C 3.120 178.140 174.990 0.050 0.000 1.295 22 C CA 1.223 60.276 59.018 0.058 0.000 1.738 22 C CB -1.836 25.942 27.740 0.062 0.000 1.987 22 C HN 0.987 nan 8.230 nan 0.000 0.492 23 A N 0.296 123.137 122.820 0.035 0.000 1.902 23 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 23 A C 2.058 179.663 177.584 0.036 0.000 1.181 23 A CA 1.582 53.639 52.037 0.033 0.000 0.623 23 A CB -0.619 18.391 19.000 0.018 0.000 0.818 23 A HN 0.747 nan 8.150 nan 0.000 0.443 24 Q N -0.781 119.040 119.800 0.035 0.000 2.226 24 Q HA -0.091 4.248 4.340 -0.002 0.000 0.204 24 Q C 1.584 177.607 176.000 0.038 0.000 0.975 24 Q CA 1.170 56.994 55.803 0.035 0.000 0.866 24 Q CB -0.097 28.665 28.738 0.038 0.000 0.915 24 Q HN 0.590 nan 8.270 nan 0.000 0.440 25 R N -0.750 119.776 120.500 0.044 0.000 2.388 25 R HA 0.135 4.474 4.340 -0.002 0.000 0.247 25 R C 0.512 176.839 176.300 0.046 0.000 0.931 25 R CA 0.483 56.610 56.100 0.045 0.000 1.082 25 R CB 0.736 31.068 30.300 0.052 0.000 1.135 25 R HN 0.313 nan 8.270 nan 0.000 0.525 26 G N 0.826 109.653 108.800 0.046 0.000 2.134 26 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.209 26 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.209 26 G C 0.808 175.747 174.900 0.066 0.000 0.993 26 G CA 0.445 45.573 45.100 0.048 0.000 0.669 26 G HN 0.410 nan 8.290 nan 0.000 0.519 27 S N -0.388 115.358 115.700 0.076 0.000 2.461 27 S HA 0.069 4.537 4.470 -0.002 0.000 0.228 27 S C 2.053 176.737 174.600 0.141 0.000 1.005 27 S CA 1.133 59.397 58.200 0.107 0.000 0.942 27 S CB -0.152 63.106 63.200 0.097 0.000 0.776 27 S HN 0.590 nan 8.310 nan 0.000 0.514 28 R N 0.936 121.504 120.500 0.114 0.000 2.148 28 R HA 0.066 4.405 4.340 -0.002 0.000 0.223 28 R C 2.024 178.433 176.300 0.181 0.000 1.088 28 R CA 1.399 57.594 56.100 0.159 0.000 0.985 28 R CB -0.220 30.141 30.300 0.102 0.000 0.880 28 R HN 0.458 nan 8.270 nan 0.000 0.451 29 E N 0.162 120.430 120.200 0.113 0.000 2.152 29 E HA -0.100 4.249 4.350 -0.002 0.000 0.192 29 E C 1.921 178.563 176.600 0.070 0.000 0.983 29 E CA 0.723 57.168 56.400 0.076 0.000 0.818 29 E CB -0.011 29.713 29.700 0.039 0.000 0.758 29 E HN 0.027 nan 8.360 nan 0.000 0.467 30 V N 0.735 120.713 119.914 0.105 0.000 2.261 30 V HA -0.252 3.866 4.120 -0.002 0.000 0.246 30 V C 1.957 178.195 176.094 0.240 0.000 1.047 30 V CA 1.873 64.246 62.300 0.122 0.000 1.015 30 V CB -0.523 31.403 31.823 0.173 0.000 0.642 30 V HN 0.266 nan 8.190 nan 0.000 0.446 31 F N 0.919 120.968 119.950 0.164 0.000 2.095 31 F HA -0.268 4.258 4.527 -0.002 0.000 0.298 31 F C 2.637 178.525 175.800 0.146 0.000 1.104 31 F CA 2.426 60.533 58.000 0.179 0.000 1.232 31 F CB -0.546 38.514 39.000 0.099 0.000 0.987 31 F HN 0.171 nan 8.300 nan 0.000 0.475 32 Q N 0.256 120.058 119.800 0.002 0.000 2.061 32 Q HA -0.219 4.119 4.340 -0.002 0.000 0.204 32 Q C 2.262 178.188 176.000 -0.123 0.000 0.984 32 Q CA 1.953 57.697 55.803 -0.098 0.000 0.846 32 Q CB -0.466 28.282 28.738 0.017 0.000 0.902 32 Q HN 0.514 nan 8.270 nan 0.000 0.421 33 A N -0.167 122.599 122.820 -0.089 0.000 1.902 33 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 33 A C 1.780 179.256 177.584 -0.180 0.000 1.181 33 A CA 1.194 53.142 52.037 -0.148 0.000 0.623 33 A CB -0.905 17.977 19.000 -0.198 0.000 0.818 33 A HN 0.516 nan 8.150 nan 0.000 0.443 34 F N -0.531 119.325 119.950 -0.157 0.000 2.102 34 F HA -0.223 4.303 4.527 -0.002 0.000 0.298 34 F C 2.689 178.361 175.800 -0.213 0.000 1.105 34 F CA 1.458 59.356 58.000 -0.169 0.000 1.239 34 F CB -0.271 38.633 39.000 -0.159 0.000 0.991 34 F HN 0.097 nan 8.300 nan 0.000 0.474 35 M N -0.016 119.492 119.600 -0.154 0.000 2.108 35 M HA -0.221 4.258 4.480 -0.002 0.000 0.261 35 M C 2.026 178.260 176.300 -0.109 0.000 1.066 35 M CA 1.718 56.897 55.300 -0.202 0.000 1.107 35 M CB -1.297 31.077 32.600 -0.376 0.000 1.356 35 M HN 0.247 nan 8.290 nan 0.000 0.406 36 E N -0.187 119.949 120.200 -0.107 0.000 2.110 36 E HA -0.168 4.180 4.350 -0.002 0.000 0.193 36 E C 2.143 178.704 176.600 -0.066 0.000 0.988 36 E CA 0.796 57.147 56.400 -0.082 0.000 0.804 36 E CB 0.034 29.686 29.700 -0.080 0.000 0.745 36 E HN 0.357 nan 8.360 nan 0.000 0.458 37 K N 0.693 121.057 120.400 -0.060 0.000 2.001 37 K HA -0.068 4.251 4.320 -0.002 0.000 0.208 37 K C 2.123 178.722 176.600 -0.002 0.000 1.048 37 K CA 0.747 57.011 56.287 -0.038 0.000 0.932 37 K CB -0.305 32.169 32.500 -0.043 0.000 0.715 37 K HN 0.162 nan 8.250 nan 0.000 0.437 38 I N 1.417 122.004 120.570 0.029 0.000 2.335 38 I HA -0.251 3.918 4.170 -0.002 0.000 0.251 38 I C 2.420 178.590 176.117 0.088 0.000 1.129 38 I CA 1.398 62.745 61.300 0.078 0.000 1.402 38 I CB -0.606 37.446 38.000 0.087 0.000 1.069 38 I HN 0.236 nan 8.210 nan 0.000 0.424 39 Q N 1.315 121.114 119.800 -0.000 0.000 2.107 39 Q HA -0.092 4.246 4.340 -0.002 0.000 0.195 39 Q C 2.059 177.998 176.000 -0.102 0.000 0.964 39 Q CA 2.136 57.876 55.803 -0.106 0.000 0.833 39 Q CB -0.513 28.083 28.738 -0.237 0.000 0.910 39 Q HN 0.519 nan 8.270 nan 0.000 0.465 40 T N -1.243 113.265 114.554 -0.077 0.000 3.118 40 T HA -0.098 4.250 4.350 -0.002 0.000 0.269 40 T C 0.137 174.813 174.700 -0.040 0.000 1.166 40 T CA 0.938 62.998 62.100 -0.067 0.000 1.073 40 T CB -0.224 68.611 68.868 -0.056 0.000 0.884 40 T HN 0.147 nan 8.240 nan 0.000 0.550 41 D N 1.424 121.816 120.400 -0.014 0.000 2.464 41 D HA 0.314 4.952 4.640 -0.002 0.000 0.243 41 D C -2.042 174.296 176.300 0.063 0.000 1.104 41 D CA -2.529 51.482 54.000 0.019 0.000 0.883 41 D CB 2.123 42.939 40.800 0.027 0.000 1.050 41 D HN -0.041 nan 8.370 nan 0.000 0.524 42 P HA -0.178 nan 4.420 nan 0.000 0.216 42 P C 1.345 178.726 177.300 0.134 0.000 1.153 42 P CA 1.134 64.301 63.100 0.111 0.000 0.858 42 P CB 0.360 32.099 31.700 0.065 0.000 0.789 43 Q N -0.539 119.310 119.800 0.082 0.000 2.124 43 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 43 Q C 2.059 178.099 176.000 0.066 0.000 0.977 43 Q CA 1.250 57.091 55.803 0.063 0.000 0.850 43 Q CB -0.571 28.192 28.738 0.041 0.000 0.901 43 Q HN 0.205 nan 8.270 nan 0.000 0.429 44 L N -0.267 121.003 121.223 0.079 0.000 2.056 44 L HA -0.132 4.206 4.340 -0.002 0.000 0.207 44 L C 2.319 179.249 176.870 0.100 0.000 1.078 44 L CA 0.837 55.719 54.840 0.070 0.000 0.749 44 L CB -0.432 41.669 42.059 0.070 0.000 0.901 44 L HN 0.296 nan 8.230 nan 0.000 0.433 45 F N 0.152 120.098 119.950 -0.007 0.000 2.202 45 F HA -0.239 4.287 4.527 -0.002 0.000 0.301 45 F C 2.133 177.936 175.800 0.005 0.000 1.082 45 F CA 1.489 59.485 58.000 -0.007 0.000 1.313 45 F CB -0.087 38.908 39.000 -0.009 0.000 1.024 45 F HN -0.006 nan 8.300 nan 0.000 0.495 46 M N -0.961 118.562 119.600 -0.128 0.000 2.431 46 M HA 0.072 4.550 4.480 -0.002 0.000 0.237 46 M C 1.069 177.294 176.300 -0.124 0.000 1.130 46 M CA 0.520 55.666 55.300 -0.255 0.000 1.002 46 M CB 0.063 32.606 32.600 -0.094 0.000 1.524 46 M HN 0.134 nan 8.290 nan 0.000 0.482 47 T N -1.128 113.389 114.554 -0.061 0.000 3.192 47 T HA 0.273 4.622 4.350 -0.002 0.000 0.295 47 T C -0.345 174.369 174.700 0.023 0.000 0.947 47 T CA -0.036 62.083 62.100 0.032 0.000 0.916 47 T CB 0.191 69.071 68.868 0.020 0.000 1.169 47 T HN 0.181 nan 8.240 nan 0.000 0.540 48 T N 1.211 115.736 114.554 -0.049 0.000 2.916 48 T HA 0.685 5.034 4.350 -0.002 0.000 0.298 48 T C -1.223 173.408 174.700 -0.115 0.000 1.031 48 T CA -0.512 61.486 62.100 -0.169 0.000 0.993 48 T CB 2.113 70.903 68.868 -0.130 0.000 1.045 48 T HN -0.012 nan 8.240 nan 0.000 0.454 49 V N 3.988 123.779 119.914 -0.204 0.000 2.604 49 V HA 0.563 4.682 4.120 -0.002 0.000 0.305 49 V C -0.838 175.128 176.094 -0.214 0.000 1.043 49 V CA -0.944 61.244 62.300 -0.187 0.000 0.888 49 V CB 1.831 33.478 31.823 -0.292 0.000 0.995 49 V HN 0.728 nan 8.190 nan 0.000 0.429 50 I N 3.372 123.869 120.570 -0.121 0.000 2.389 50 I HA 0.511 4.679 4.170 -0.002 0.000 0.288 50 I C 0.006 176.168 176.117 0.076 0.000 0.999 50 I CA -0.178 61.064 61.300 -0.096 0.000 1.129 50 I CB 1.443 39.376 38.000 -0.111 0.000 1.288 50 I HN 0.530 nan 8.210 nan 0.000 0.444 51 T N 7.794 122.364 114.554 0.027 0.000 2.841 51 T HA 0.470 4.819 4.350 -0.002 0.000 0.285 51 T C -2.618 172.142 174.700 0.099 0.000 0.991 51 T CA -1.311 60.843 62.100 0.090 0.000 0.966 51 T CB 2.381 71.242 68.868 -0.011 0.000 0.962 51 T HN 0.353 nan 8.240 nan 0.000 0.438 52 P HA 0.396 nan 4.420 nan 0.000 0.282 52 P C -0.549 176.695 177.300 -0.093 0.000 1.249 52 P CA -0.315 62.589 63.100 -0.328 0.000 0.806 52 P CB 1.030 32.231 31.700 -0.832 0.000 0.984 53 T N -1.054 113.462 114.554 -0.063 0.000 2.887 53 T HA 0.710 5.059 4.350 -0.002 0.000 0.292 53 T C 0.354 175.030 174.700 -0.039 0.000 1.087 53 T CA -0.776 61.316 62.100 -0.013 0.000 1.009 53 T CB 1.273 70.155 68.868 0.023 0.000 1.203 53 T HN 0.384 nan 8.240 nan 0.000 0.518 54 G N -0.918 107.865 108.800 -0.029 0.000 2.588 54 G HA2 0.411 4.369 3.960 -0.002 0.000 0.278 54 G HA3 0.411 4.369 3.960 -0.002 0.000 0.278 54 G C 0.299 175.193 174.900 -0.011 0.000 1.307 54 G CA -0.545 44.539 45.100 -0.026 0.000 1.016 54 G HN 1.154 nan 8.290 nan 0.000 0.503 55 C N 0.052 119.350 119.300 -0.003 0.000 2.538 55 C HA 0.212 4.671 4.460 -0.002 0.000 0.408 55 C C 1.554 176.572 174.990 0.045 0.000 1.421 55 C CA 0.123 59.156 59.018 0.024 0.000 1.642 55 C CB -1.218 26.534 27.740 0.019 0.000 2.553 55 C HN 0.592 nan 8.230 nan 0.000 0.604 56 M N 4.291 123.943 119.600 0.087 0.000 2.560 56 M HA 0.186 4.665 4.480 -0.002 0.000 0.297 56 M C 0.667 177.110 176.300 0.238 0.000 1.201 56 M CA 0.234 55.630 55.300 0.161 0.000 0.973 56 M CB -0.562 32.118 32.600 0.134 0.000 1.401 56 M HN 0.914 nan 8.290 nan 0.000 0.497 57 N N 0.333 119.122 118.700 0.148 0.000 2.776 57 N HA -0.167 4.572 4.740 -0.002 0.000 0.249 57 N C -0.060 175.516 175.510 0.109 0.000 1.111 57 N CA 0.438 53.556 53.050 0.113 0.000 0.711 57 N CB -1.002 37.534 38.487 0.081 0.000 1.065 57 N HN 0.515 nan 8.380 nan 0.000 0.556 58 A N -0.981 121.928 122.820 0.148 0.000 2.663 58 A HA 0.501 4.820 4.320 -0.002 0.000 0.273 58 A C 1.222 178.878 177.584 0.120 0.000 0.932 58 A CA -0.165 51.948 52.037 0.127 0.000 1.055 58 A CB 0.328 19.434 19.000 0.177 0.000 1.206 58 A HN 0.178 nan 8.150 nan 0.000 0.485 59 S N 0.382 116.147 115.700 0.108 0.000 2.382 59 S HA -0.157 4.312 4.470 -0.002 0.000 0.228 59 S C 1.890 176.544 174.600 0.090 0.000 1.027 59 S CA 1.379 59.642 58.200 0.105 0.000 0.991 59 S CB -0.303 62.968 63.200 0.118 0.000 0.823 59 S HN 0.640 nan 8.310 nan 0.000 0.469 60 M N 0.323 119.968 119.600 0.074 0.000 2.549 60 M HA 0.128 4.606 4.480 -0.002 0.000 0.260 60 M C 1.222 177.559 176.300 0.061 0.000 1.076 60 M CA 1.088 56.423 55.300 0.058 0.000 1.090 60 M CB -0.807 31.817 32.600 0.039 0.000 1.418 60 M HN 0.354 nan 8.290 nan 0.000 0.486 61 M N -0.521 119.124 119.600 0.075 0.000 2.475 61 M HA 0.195 4.674 4.480 -0.002 0.000 0.283 61 M C 0.932 177.294 176.300 0.103 0.000 1.165 61 M CA -0.338 55.013 55.300 0.084 0.000 0.976 61 M CB 0.245 32.897 32.600 0.087 0.000 1.428 61 M HN 0.072 nan 8.290 nan 0.000 0.495 62 G N 1.345 110.204 108.800 0.099 0.000 2.616 62 G HA2 0.360 4.319 3.960 -0.002 0.000 0.268 62 G HA3 0.360 4.319 3.960 -0.002 0.000 0.268 62 G C -2.818 172.136 174.900 0.090 0.000 1.213 62 G CA -1.087 44.075 45.100 0.104 0.000 0.926 62 G HN 0.042 nan 8.290 nan 0.000 0.523 63 P HA 0.153 nan 4.420 nan 0.000 0.264 63 P C -0.299 177.081 177.300 0.133 0.000 1.193 63 P CA -0.178 62.986 63.100 0.106 0.000 0.763 63 P CB 0.929 32.693 31.700 0.106 0.000 0.810 64 V N 5.455 125.448 119.914 0.132 0.000 2.432 64 V HA 0.257 4.375 4.120 -0.002 0.000 0.275 64 V C 0.329 176.486 176.094 0.104 0.000 1.043 64 V CA -0.190 62.198 62.300 0.147 0.000 0.925 64 V CB 1.497 33.415 31.823 0.159 0.000 0.985 64 V HN 0.230 nan 8.190 nan 0.000 0.466 65 V N 5.643 125.631 119.914 0.123 0.000 2.577 65 V HA 0.541 4.659 4.120 -0.002 0.000 0.303 65 V C -0.438 175.627 176.094 -0.048 0.000 1.042 65 V CA -0.563 61.785 62.300 0.080 0.000 0.872 65 V CB 2.160 34.110 31.823 0.211 0.000 0.998 65 V HN 0.594 nan 8.190 nan 0.000 0.423 66 V N 4.977 124.741 119.914 -0.250 0.000 2.540 66 V HA 0.571 4.690 4.120 -0.002 0.000 0.302 66 V C -0.417 175.451 176.094 -0.376 0.000 1.035 66 V CA -0.709 61.248 62.300 -0.571 0.000 0.873 66 V CB 2.152 33.304 31.823 -1.119 0.000 0.992 66 V HN 0.593 nan 8.190 nan 0.000 0.428 67 V N 5.115 124.769 119.914 -0.434 0.000 2.357 67 V HA 0.506 4.625 4.120 -0.002 0.000 0.284 67 V C -0.910 174.967 176.094 -0.361 0.000 1.018 67 V CA -0.620 61.503 62.300 -0.294 0.000 0.841 67 V CB 1.071 32.773 31.823 -0.202 0.000 0.991 67 V HN 0.751 nan 8.190 nan 0.000 0.437 68 Y N 5.537 125.840 120.300 0.005 0.000 2.528 68 Y HA 0.442 4.991 4.550 -0.002 0.000 0.335 68 Y C -1.368 174.546 175.900 0.024 0.000 1.093 68 Y CA -2.214 55.920 58.100 0.057 0.000 1.134 68 Y CB 2.457 40.999 38.460 0.137 0.000 1.253 68 Y HN 0.389 nan 8.280 nan 0.000 0.478 69 P HA -0.033 nan 4.420 nan 0.000 0.245 69 P C -0.108 177.366 177.300 0.291 0.000 1.212 69 P CA 0.869 64.173 63.100 0.340 0.000 0.774 69 P CB 0.291 32.126 31.700 0.225 0.000 0.999 70 D N 1.172 121.675 120.400 0.172 0.000 2.158 70 D HA -0.080 4.558 4.640 -0.002 0.000 0.197 70 D C 1.714 178.075 176.300 0.103 0.000 0.995 70 D CA 1.962 56.036 54.000 0.123 0.000 0.846 70 D CB -0.957 39.922 40.800 0.132 0.000 0.941 70 D HN 0.263 nan 8.370 nan 0.000 0.456 71 G N -0.618 108.191 108.800 0.014 0.000 2.160 71 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.244 71 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.244 71 G C 0.044 174.942 174.900 -0.003 0.000 1.022 71 G CA 0.181 45.269 45.100 -0.021 0.000 0.741 71 G HN 0.336 nan 8.290 nan 0.000 0.508 72 V N 0.311 120.137 119.914 -0.147 0.000 2.406 72 V HA 0.560 4.678 4.120 -0.002 0.000 0.272 72 V C 0.145 176.077 176.094 -0.270 0.000 1.043 72 V CA -0.475 61.722 62.300 -0.172 0.000 0.915 72 V CB 0.612 32.282 31.823 -0.255 0.000 0.988 72 V HN 0.302 nan 8.190 nan 0.000 0.466 73 W N 4.838 125.933 121.300 -0.341 0.000 2.349 73 W HA 0.577 5.236 4.660 -0.002 0.000 0.309 73 W C -0.288 176.098 176.519 -0.221 0.000 1.083 73 W CA -0.785 56.424 57.345 -0.227 0.000 1.224 73 W CB 0.482 29.873 29.460 -0.116 0.000 1.256 73 W HN 0.469 nan 8.180 nan 0.000 0.461 74 Y N 1.685 122.085 120.300 0.167 0.000 2.387 74 Y HA 0.723 5.272 4.550 -0.002 0.000 0.330 74 Y C 0.966 176.955 175.900 0.148 0.000 1.133 74 Y CA -0.923 57.261 58.100 0.141 0.000 1.152 74 Y CB 1.758 40.289 38.460 0.119 0.000 1.215 74 Y HN 0.479 nan 8.280 nan 0.000 0.466 75 G N -0.107 108.877 108.800 0.307 0.000 2.569 75 G HA2 0.438 4.397 3.960 -0.002 0.000 0.300 75 G HA3 0.438 4.397 3.960 -0.002 0.000 0.300 75 G C -1.042 173.951 174.900 0.155 0.000 1.269 75 G CA -0.960 44.264 45.100 0.207 0.000 0.959 75 G HN 0.769 nan 8.290 nan 0.000 0.478 76 Q N -1.972 117.899 119.800 0.118 0.000 2.480 76 Q HA -0.178 4.161 4.340 -0.002 0.000 0.265 76 Q C 0.152 176.191 176.000 0.065 0.000 1.072 76 Q CA 0.266 56.118 55.803 0.082 0.000 1.018 76 Q CB -1.915 26.864 28.738 0.068 0.000 1.433 76 Q HN 0.341 nan 8.270 nan 0.000 0.513 77 V N 1.170 121.131 119.914 0.077 0.000 2.572 77 V HA 0.080 4.199 4.120 -0.002 0.000 0.291 77 V C 0.761 176.870 176.094 0.026 0.000 1.039 77 V CA 0.500 62.824 62.300 0.040 0.000 1.055 77 V CB 1.037 32.902 31.823 0.071 0.000 0.969 77 V HN 0.130 nan 8.190 nan 0.000 0.482 78 K N 5.491 125.884 120.400 -0.011 0.000 2.118 78 K HA 0.380 4.698 4.320 -0.002 0.000 0.254 78 K C -1.807 174.759 176.600 -0.056 0.000 0.961 78 K CA -1.726 54.549 56.287 -0.020 0.000 0.876 78 K CB 1.290 33.775 32.500 -0.024 0.000 1.077 78 K HN 0.237 nan 8.250 nan 0.000 0.440 79 P HA -0.182 nan 4.420 nan 0.000 0.217 79 P C 0.136 177.361 177.300 -0.125 0.000 1.148 79 P CA 1.327 64.371 63.100 -0.093 0.000 0.828 79 P CB 0.267 31.934 31.700 -0.055 0.000 0.783 80 E N -0.909 119.237 120.200 -0.091 0.000 2.409 80 E HA -0.122 4.226 4.350 -0.002 0.000 0.198 80 E C 1.242 177.776 176.600 -0.109 0.000 1.024 80 E CA 0.814 57.160 56.400 -0.089 0.000 0.861 80 E CB -0.666 28.999 29.700 -0.059 0.000 0.788 80 E HN 0.345 nan 8.360 nan 0.000 0.521 81 D N -0.694 119.627 120.400 -0.130 0.000 2.354 81 D HA -0.000 4.638 4.640 -0.002 0.000 0.209 81 D C 1.606 177.767 176.300 -0.232 0.000 1.015 81 D CA 0.197 54.108 54.000 -0.150 0.000 0.867 81 D CB 0.408 41.127 40.800 -0.135 0.000 0.933 81 D HN 0.056 nan 8.370 nan 0.000 0.520 82 V N 1.584 121.301 119.914 -0.329 0.000 2.407 82 V HA -0.215 3.904 4.120 -0.002 0.000 0.248 82 V C 1.914 177.779 176.094 -0.381 0.000 1.055 82 V CA 1.601 63.552 62.300 -0.582 0.000 1.049 82 V CB -0.264 31.065 31.823 -0.823 0.000 0.662 82 V HN 0.053 nan 8.190 nan 0.000 0.455 83 D N -0.310 119.945 120.400 -0.242 0.000 2.123 83 D HA -0.198 4.441 4.640 -0.002 0.000 0.196 83 D C 2.182 178.420 176.300 -0.104 0.000 0.992 83 D CA 1.521 55.430 54.000 -0.152 0.000 0.833 83 D CB -0.135 40.600 40.800 -0.109 0.000 0.954 83 D HN 0.587 nan 8.370 nan 0.000 0.455 84 E N 0.167 120.306 120.200 -0.102 0.000 2.077 84 E HA -0.130 4.218 4.350 -0.002 0.000 0.193 84 E C 2.292 178.871 176.600 -0.035 0.000 0.989 84 E CA 0.542 56.907 56.400 -0.058 0.000 0.800 84 E CB -0.039 29.626 29.700 -0.058 0.000 0.746 84 E HN 0.239 nan 8.360 nan 0.000 0.452 85 I N 0.386 120.910 120.570 -0.076 0.000 2.226 85 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 85 I C 2.377 178.546 176.117 0.086 0.000 1.100 85 I CA 0.629 61.934 61.300 0.007 0.000 1.374 85 I CB -0.178 37.792 38.000 -0.050 0.000 1.057 85 I HN 0.061 nan 8.210 nan 0.000 0.413 86 V N 0.702 120.635 119.914 0.032 0.000 2.255 86 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 86 V C 2.547 178.667 176.094 0.043 0.000 1.051 86 V CA 1.832 64.163 62.300 0.051 0.000 1.018 86 V CB -0.609 31.215 31.823 0.001 0.000 0.641 86 V HN 0.399 nan 8.190 nan 0.000 0.445 87 E N 0.071 120.284 120.200 0.022 0.000 2.028 87 E HA -0.160 4.188 4.350 -0.002 0.000 0.191 87 E C 2.294 178.925 176.600 0.053 0.000 0.988 87 E CA 1.074 57.490 56.400 0.026 0.000 0.799 87 E CB -0.328 29.375 29.700 0.006 0.000 0.755 87 E HN 0.451 nan 8.360 nan 0.000 0.447 88 K N -0.203 120.238 120.400 0.068 0.000 2.076 88 K HA -0.055 4.263 4.320 -0.002 0.000 0.204 88 K C 2.194 178.887 176.600 0.154 0.000 1.051 88 K CA 1.053 57.392 56.287 0.086 0.000 0.949 88 K CB -0.391 32.150 32.500 0.069 0.000 0.726 88 K HN 0.395 nan 8.250 nan 0.000 0.443 89 H N -0.155 118.954 119.070 0.065 0.000 2.334 89 H HA 0.187 4.742 4.556 -0.003 0.000 0.315 89 H C 2.108 177.473 175.328 0.062 0.000 1.056 89 H CA 0.363 56.463 56.048 0.088 0.000 1.418 89 H CB 0.359 30.221 29.762 0.168 0.000 1.464 89 H HN -0.099 nan 8.280 nan 0.000 0.587 90 L N 0.588 121.852 121.223 0.069 0.000 2.093 90 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 90 L C 2.234 179.109 176.870 0.008 0.000 1.085 90 L CA 1.237 56.044 54.840 -0.056 0.000 0.755 90 L CB -0.142 41.884 42.059 -0.054 0.000 0.904 90 L HN 0.273 nan 8.230 nan 0.000 0.435 91 K N -0.417 120.009 120.400 0.044 0.000 2.214 91 K HA 0.082 4.400 4.320 -0.002 0.000 0.201 91 K C 2.037 178.670 176.600 0.054 0.000 1.049 91 K CA 0.815 57.125 56.287 0.039 0.000 0.978 91 K CB -0.113 32.407 32.500 0.034 0.000 0.842 91 K HN 0.241 nan 8.250 nan 0.000 0.474 92 G N -0.068 108.776 108.800 0.073 0.000 2.623 92 G HA2 0.076 4.035 3.960 -0.002 0.000 0.214 92 G HA3 0.076 4.035 3.960 -0.002 0.000 0.214 92 G C 0.927 175.876 174.900 0.082 0.000 1.138 92 G CA 0.548 45.689 45.100 0.068 0.000 0.794 92 G HN 0.409 nan 8.290 nan 0.000 0.535 93 G N -0.338 108.539 108.800 0.129 0.000 2.162 93 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.260 93 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.260 93 G C -0.017 174.935 174.900 0.087 0.000 0.976 93 G CA 0.365 45.546 45.100 0.134 0.000 0.655 93 G HN 0.554 nan 8.290 nan 0.000 0.533 94 E N 1.023 121.256 120.200 0.055 0.000 2.145 94 E HA 0.401 4.750 4.350 -0.002 0.000 0.262 94 E C -2.591 173.930 176.600 -0.132 0.000 0.883 94 E CA -2.128 54.252 56.400 -0.035 0.000 0.748 94 E CB 1.952 31.654 29.700 0.002 0.000 1.140 94 E HN 0.137 nan 8.360 nan 0.000 0.417 95 P HA -0.072 nan 4.420 nan 0.000 0.268 95 P C -0.448 176.860 177.300 0.013 0.000 1.208 95 P CA -0.178 62.710 63.100 -0.353 0.000 0.777 95 P CB 0.555 32.034 31.700 -0.369 0.000 0.875 96 V N 3.288 123.329 119.914 0.213 0.000 2.326 96 V HA -0.009 4.110 4.120 -0.002 0.000 0.249 96 V C 1.779 177.999 176.094 0.209 0.000 1.114 96 V CA 0.512 62.916 62.300 0.172 0.000 1.028 96 V CB -0.616 31.253 31.823 0.077 0.000 1.170 96 V HN 0.690 nan 8.190 nan 0.000 0.494 97 E N 4.996 125.259 120.200 0.106 0.000 2.097 97 E HA -0.270 4.078 4.350 -0.002 0.000 0.196 97 E C 2.248 178.907 176.600 0.098 0.000 1.000 97 E CA 1.866 58.316 56.400 0.083 0.000 0.804 97 E CB 0.100 29.824 29.700 0.040 0.000 0.740 97 E HN 0.808 nan 8.360 nan 0.000 0.454 98 R N 0.110 120.661 120.500 0.084 0.000 2.193 98 R HA -0.097 4.242 4.340 -0.002 0.000 0.229 98 R C 1.845 178.205 176.300 0.100 0.000 1.110 98 R CA 1.189 57.331 56.100 0.071 0.000 0.988 98 R CB -0.283 30.044 30.300 0.044 0.000 0.871 98 R HN 0.253 nan 8.270 nan 0.000 0.458 99 L N 1.246 122.567 121.223 0.163 0.000 2.640 99 L HA 0.240 4.579 4.340 -0.002 0.000 0.230 99 L C 0.060 177.144 176.870 0.356 0.000 1.123 99 L CA -0.463 54.513 54.840 0.227 0.000 0.900 99 L CB 0.938 43.086 42.059 0.147 0.000 1.146 99 L HN -0.070 nan 8.230 nan 0.000 0.484 100 V N 2.263 122.344 119.914 0.278 0.000 2.572 100 V HA -0.038 4.080 4.120 -0.002 0.000 0.291 100 V C 1.362 177.520 176.094 0.107 0.000 1.039 100 V CA 0.374 62.761 62.300 0.145 0.000 1.055 100 V CB 1.299 33.140 31.823 0.031 0.000 0.969 100 V HN 0.269 nan 8.190 nan 0.000 0.482 101 I N 1.275 121.908 120.570 0.106 0.000 3.939 101 I HA 0.410 4.578 4.170 -0.002 0.000 0.313 101 I C 0.742 176.864 176.117 0.008 0.000 1.274 101 I CA 0.363 61.705 61.300 0.071 0.000 1.301 101 I CB 0.796 38.859 38.000 0.105 0.000 1.105 101 I HN 0.548 nan 8.210 nan 0.000 0.427 102 S N 0.613 116.320 115.700 0.011 0.000 2.535 102 S HA 0.531 5.000 4.470 -0.002 0.000 0.272 102 S C -1.081 173.513 174.600 -0.011 0.000 1.149 102 S CA -0.806 57.354 58.200 -0.066 0.000 0.888 102 S CB 1.675 64.712 63.200 -0.271 0.000 1.110 102 S HN 0.315 nan 8.310 nan 0.000 0.463 103 K N 0.000 120.384 120.400 -0.027 0.000 2.780 103 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 103 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 103 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 103 K HN 0.000 nan 8.250 nan 0.000 0.543