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 1v6h_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEEVVLITVP SEEVARTIAK ALVEERLAAC VNIVPGLTSI YRWQGEVVED DATA SEQUENCE QELLLLVKTT THAFPKLKER VKALHPYTVP EIVALPIAEG NREYLDWLRE DATA SEQUENCE NTG 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 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.079 0.000 0.988 1 M CB 0.000 32.499 32.600 -0.168 0.000 1.302 2 E N 2.604 122.777 120.200 -0.044 0.000 2.373 2 E HA 0.324 4.676 4.350 0.004 0.000 0.267 2 E C -0.871 175.727 176.600 -0.004 0.000 1.032 2 E CA 0.553 56.943 56.400 -0.016 0.000 0.889 2 E CB 0.707 30.415 29.700 0.014 0.000 0.984 2 E HN 0.277 nan 8.360 nan 0.000 0.425 3 E N 0.408 120.613 120.200 0.008 0.000 2.433 3 E HA 0.473 4.826 4.350 0.004 0.000 0.278 3 E C -1.404 175.219 176.600 0.037 0.000 0.976 3 E CA -0.920 55.481 56.400 0.001 0.000 0.793 3 E CB 2.110 31.778 29.700 -0.053 0.000 1.311 3 E HN 0.117 nan 8.360 nan 0.000 0.460 4 V N 1.957 121.891 119.914 0.033 0.000 2.357 4 V HA 0.281 4.404 4.120 0.004 0.000 0.284 4 V C -0.516 175.608 176.094 0.050 0.000 1.018 4 V CA -0.700 61.634 62.300 0.056 0.000 0.841 4 V CB 1.484 33.338 31.823 0.052 0.000 0.991 4 V HN 0.384 nan 8.190 nan 0.000 0.437 5 V N 6.717 126.680 119.914 0.082 0.000 2.427 5 V HA 0.454 4.576 4.120 0.004 0.000 0.286 5 V C -0.010 176.142 176.094 0.096 0.000 1.034 5 V CA -0.482 61.886 62.300 0.113 0.000 0.893 5 V CB 1.670 33.617 31.823 0.207 0.000 0.982 5 V HN 0.603 nan 8.190 nan 0.000 0.452 6 L N 6.397 127.673 121.223 0.088 0.000 2.295 6 L HA 0.656 4.998 4.340 0.004 0.000 0.285 6 L C -0.642 176.273 176.870 0.076 0.000 1.035 6 L CA -0.352 54.530 54.840 0.070 0.000 0.806 6 L CB 1.426 43.518 42.059 0.055 0.000 1.214 6 L HN 0.474 nan 8.230 nan 0.000 0.426 7 I N 1.986 122.595 120.570 0.065 0.000 2.571 7 I HA 0.279 4.452 4.170 0.004 0.000 0.289 7 I C -0.113 176.041 176.117 0.062 0.000 1.115 7 I CA -0.426 60.913 61.300 0.066 0.000 1.045 7 I CB 2.614 40.657 38.000 0.071 0.000 1.238 7 I HN 0.580 nan 8.210 nan 0.000 0.424 8 T N 3.329 117.928 114.554 0.075 0.000 2.867 8 T HA 0.804 5.156 4.350 0.004 0.000 0.282 8 T C -0.287 174.459 174.700 0.077 0.000 1.000 8 T CA -0.695 61.450 62.100 0.074 0.000 1.042 8 T CB 1.828 70.750 68.868 0.089 0.000 0.973 8 T HN 0.442 nan 8.240 nan 0.000 0.465 9 V N -0.346 119.558 119.914 -0.017 0.000 3.040 9 V HA 0.708 4.831 4.120 0.004 0.000 0.312 9 V C -2.308 173.724 176.094 -0.103 0.000 1.115 9 V CA -2.566 59.614 62.300 -0.200 0.000 0.998 9 V CB 2.046 33.704 31.823 -0.275 0.000 1.042 9 V HN 0.626 nan 8.190 nan 0.000 0.433 10 P HA 0.077 nan 4.420 nan 0.000 0.231 10 P C 0.401 177.694 177.300 -0.013 0.000 1.168 10 P CA 1.085 64.198 63.100 0.023 0.000 0.779 10 P CB 0.442 32.200 31.700 0.098 0.000 0.844 11 S N -2.235 113.424 115.700 -0.069 0.000 2.596 11 S HA 0.254 4.726 4.470 0.004 0.000 0.270 11 S C 0.831 175.394 174.600 -0.062 0.000 1.155 11 S CA -0.764 57.406 58.200 -0.050 0.000 0.827 11 S CB 1.827 64.999 63.200 -0.047 0.000 1.130 11 S HN -0.115 nan 8.310 nan 0.000 0.467 12 E N 0.556 120.731 120.200 -0.041 0.000 2.153 12 E HA -0.201 4.152 4.350 0.004 0.000 0.194 12 E C 1.595 178.166 176.600 -0.048 0.000 0.988 12 E CA 1.378 57.755 56.400 -0.038 0.000 0.811 12 E CB -0.101 29.585 29.700 -0.023 0.000 0.746 12 E HN 0.778 nan 8.360 nan 0.000 0.466 13 E N -0.121 120.048 120.200 -0.051 0.000 2.051 13 E HA -0.172 4.180 4.350 0.004 0.000 0.192 13 E C 2.084 178.637 176.600 -0.078 0.000 0.991 13 E CA 1.409 57.776 56.400 -0.054 0.000 0.799 13 E CB 0.150 29.822 29.700 -0.048 0.000 0.748 13 E HN 0.151 nan 8.360 nan 0.000 0.449 14 V N 1.202 121.048 119.914 -0.113 0.000 2.427 14 V HA -0.239 3.883 4.120 0.004 0.000 0.248 14 V C 2.410 178.407 176.094 -0.161 0.000 1.051 14 V CA 1.621 63.818 62.300 -0.173 0.000 1.048 14 V CB -0.676 30.978 31.823 -0.283 0.000 0.666 14 V HN 0.425 nan 8.190 nan 0.000 0.456 15 A N 0.310 123.055 122.820 -0.125 0.000 1.865 15 A HA -0.241 4.082 4.320 0.004 0.000 0.217 15 A C 2.387 179.934 177.584 -0.061 0.000 1.191 15 A CA 1.980 53.963 52.037 -0.089 0.000 0.623 15 A CB -0.487 18.477 19.000 -0.060 0.000 0.826 15 A HN 0.512 nan 8.150 nan 0.000 0.444 16 R N -1.108 119.361 120.500 -0.051 0.000 2.075 16 R HA -0.069 4.273 4.340 0.004 0.000 0.232 16 R C 2.319 178.597 176.300 -0.037 0.000 1.126 16 R CA 1.718 57.797 56.100 -0.034 0.000 0.963 16 R CB -0.819 29.465 30.300 -0.027 0.000 0.858 16 R HN 0.523 nan 8.270 nan 0.000 0.435 17 T N 1.495 116.018 114.554 -0.052 0.000 2.684 17 T HA -0.118 4.234 4.350 0.004 0.000 0.267 17 T C 1.915 176.586 174.700 -0.048 0.000 1.036 17 T CA 1.306 63.376 62.100 -0.050 0.000 1.148 17 T CB -0.139 68.690 68.868 -0.064 0.000 0.863 17 T HN 0.149 nan 8.240 nan 0.000 0.436 18 I N 1.057 121.590 120.570 -0.063 0.000 2.252 18 I HA -0.130 4.042 4.170 0.004 0.000 0.245 18 I C 2.937 179.038 176.117 -0.027 0.000 1.102 18 I CA 0.979 62.249 61.300 -0.050 0.000 1.385 18 I CB -0.513 37.447 38.000 -0.067 0.000 1.064 18 I HN 0.191 nan 8.210 nan 0.000 0.414 19 A N 1.121 123.928 122.820 -0.022 0.000 1.883 19 A HA -0.246 4.077 4.320 0.004 0.000 0.217 19 A C 2.317 179.901 177.584 0.000 0.000 1.186 19 A CA 1.802 53.837 52.037 -0.003 0.000 0.624 19 A CB -0.511 18.490 19.000 0.002 0.000 0.822 19 A HN 0.308 nan 8.150 nan 0.000 0.444 20 K N -0.364 120.033 120.400 -0.006 0.000 2.009 20 K HA -0.109 4.214 4.320 0.004 0.000 0.210 20 K C 2.368 178.964 176.600 -0.006 0.000 1.049 20 K CA 1.278 57.563 56.287 -0.003 0.000 0.929 20 K CB -0.407 32.088 32.500 -0.008 0.000 0.714 20 K HN 0.442 nan 8.250 nan 0.000 0.440 21 A N 1.583 124.396 122.820 -0.013 0.000 1.883 21 A HA -0.175 4.147 4.320 0.004 0.000 0.217 21 A C 2.175 179.751 177.584 -0.014 0.000 1.186 21 A CA 1.447 53.474 52.037 -0.015 0.000 0.624 21 A CB -0.789 18.198 19.000 -0.021 0.000 0.822 21 A HN 0.178 nan 8.150 nan 0.000 0.444 22 L N -0.562 120.654 121.223 -0.011 0.000 2.046 22 L HA -0.173 4.170 4.340 0.004 0.000 0.208 22 L C 2.525 179.390 176.870 -0.008 0.000 1.077 22 L CA 1.319 56.154 54.840 -0.008 0.000 0.747 22 L CB -0.634 41.425 42.059 0.000 0.000 0.896 22 L HN 0.277 nan 8.230 nan 0.000 0.432 23 V N -0.431 119.482 119.914 -0.002 0.000 2.379 23 V HA -0.235 3.888 4.120 0.004 0.000 0.245 23 V C 2.413 178.499 176.094 -0.013 0.000 1.044 23 V CA 1.648 63.945 62.300 -0.005 0.000 1.036 23 V CB -0.430 31.403 31.823 0.017 0.000 0.664 23 V HN 0.465 nan 8.190 nan 0.000 0.453 24 E N 0.621 120.816 120.200 -0.008 0.000 2.085 24 E HA -0.253 4.099 4.350 0.004 0.000 0.194 24 E C 1.801 178.391 176.600 -0.017 0.000 0.994 24 E CA 1.504 57.897 56.400 -0.010 0.000 0.801 24 E CB -0.033 29.662 29.700 -0.008 0.000 0.743 24 E HN 0.697 nan 8.360 nan 0.000 0.453 25 E N -0.009 120.180 120.200 -0.019 0.000 2.463 25 E HA 0.044 4.396 4.350 0.004 0.000 0.191 25 E C -0.247 176.337 176.600 -0.027 0.000 1.083 25 E CA -0.146 56.241 56.400 -0.021 0.000 0.872 25 E CB 0.061 29.749 29.700 -0.020 0.000 0.966 25 E HN 0.181 nan 8.360 nan 0.000 0.491 26 R N -0.306 120.173 120.500 -0.035 0.000 3.641 26 R HA -0.214 4.128 4.340 0.004 0.000 0.286 26 R C 0.555 176.830 176.300 -0.042 0.000 1.153 26 R CA 0.368 56.438 56.100 -0.050 0.000 0.775 26 R CB -2.129 28.140 30.300 -0.053 0.000 1.215 26 R HN 0.301 nan 8.270 nan 0.000 0.474 27 L N -0.839 120.368 121.223 -0.028 0.000 2.585 27 L HA 0.337 4.679 4.340 0.004 0.000 0.226 27 L C 0.826 177.693 176.870 -0.004 0.000 1.113 27 L CA 0.463 55.296 54.840 -0.011 0.000 0.876 27 L CB 0.484 42.536 42.059 -0.010 0.000 1.072 27 L HN 0.338 nan 8.230 nan 0.000 0.468 28 A N -1.111 121.696 122.820 -0.023 0.000 2.589 28 A HA 0.701 5.024 4.320 0.004 0.000 0.296 28 A C 0.166 177.715 177.584 -0.058 0.000 1.062 28 A CA 0.069 52.096 52.037 -0.017 0.000 0.686 28 A CB 1.159 20.172 19.000 0.022 0.000 1.282 28 A HN -0.025 nan 8.150 nan 0.000 0.404 29 A N -0.005 122.758 122.820 -0.095 0.000 2.081 29 A HA 0.447 4.769 4.320 0.004 0.000 0.214 29 A C 0.942 178.555 177.584 0.048 0.000 1.158 29 A CA 1.437 53.346 52.037 -0.213 0.000 0.724 29 A CB -0.862 17.809 19.000 -0.548 0.000 0.826 29 A HN 2.367 nan 8.150 nan 0.000 0.463 30 C N -3.799 115.581 119.300 0.134 0.000 3.302 30 C HA 0.660 5.122 4.460 0.004 0.000 0.347 30 C C -1.182 173.890 174.990 0.137 0.000 1.218 30 C CA -1.039 58.097 59.018 0.197 0.000 1.234 30 C CB 0.848 28.792 27.740 0.340 0.000 1.551 30 C HN 0.214 nan 8.230 nan 0.000 0.501 31 V N 2.313 122.291 119.914 0.106 0.000 2.686 31 V HA 0.499 4.621 4.120 0.004 0.000 0.306 31 V C -0.624 175.508 176.094 0.064 0.000 1.065 31 V CA -0.313 62.033 62.300 0.077 0.000 0.894 31 V CB 2.018 33.872 31.823 0.052 0.000 1.004 31 V HN 0.964 nan 8.190 nan 0.000 0.424 32 N N 4.193 122.926 118.700 0.056 0.000 2.430 32 N HA 0.680 5.422 4.740 0.004 0.000 0.292 32 N C -1.012 174.515 175.510 0.028 0.000 1.051 32 N CA -0.573 52.501 53.050 0.040 0.000 0.917 32 N CB 1.972 40.481 38.487 0.036 0.000 1.164 32 N HN 0.569 nan 8.380 nan 0.000 0.484 33 I N 2.244 122.826 120.570 0.019 0.000 2.330 33 I HA 0.264 4.437 4.170 0.004 0.000 0.289 33 I C -0.701 175.422 176.117 0.010 0.000 1.001 33 I CA -0.914 60.392 61.300 0.011 0.000 1.193 33 I CB 1.318 39.320 38.000 0.004 0.000 1.345 33 I HN 0.163 nan 8.210 nan 0.000 0.461 34 V N 8.880 128.801 119.914 0.012 0.000 2.347 34 V HA 0.365 4.488 4.120 0.004 0.000 0.280 34 V C -1.911 174.190 176.094 0.012 0.000 1.021 34 V CA -1.399 60.908 62.300 0.012 0.000 0.847 34 V CB 1.239 33.072 31.823 0.016 0.000 0.990 34 V HN 0.586 nan 8.190 nan 0.000 0.444 35 P HA 0.388 nan 4.420 nan 0.000 0.284 35 P C 0.654 177.962 177.300 0.014 0.000 1.292 35 P CA 0.249 63.355 63.100 0.010 0.000 0.800 35 P CB 1.423 33.127 31.700 0.006 0.000 1.188 36 G N -1.446 107.363 108.800 0.015 0.000 2.148 36 G HA2 -0.215 3.748 3.960 0.004 0.000 0.254 36 G HA3 -0.215 3.748 3.960 0.004 0.000 0.254 36 G C -0.208 174.707 174.900 0.025 0.000 0.981 36 G CA -0.165 44.946 45.100 0.018 0.000 0.670 36 G HN 0.413 nan 8.290 nan 0.000 0.528 37 L N 1.121 122.363 121.223 0.032 0.000 2.426 37 L HA 0.551 4.894 4.340 0.004 0.000 0.271 37 L C 0.913 177.813 176.870 0.051 0.000 1.169 37 L CA 0.705 55.571 54.840 0.042 0.000 0.836 37 L CB 1.297 43.386 42.059 0.050 0.000 1.112 37 L HN 0.109 nan 8.230 nan 0.000 0.465 38 T N 1.990 116.576 114.554 0.053 0.000 2.786 38 T HA 0.501 4.854 4.350 0.004 0.000 0.283 38 T C -0.394 174.356 174.700 0.082 0.000 0.992 38 T CA -0.514 61.621 62.100 0.059 0.000 0.954 38 T CB 0.979 69.872 68.868 0.041 0.000 0.934 38 T HN 0.528 nan 8.240 nan 0.000 0.440 39 S N 3.141 118.914 115.700 0.122 0.000 2.473 39 S HA 0.623 5.096 4.470 0.004 0.000 0.307 39 S C -0.420 174.303 174.600 0.204 0.000 1.094 39 S CA -0.685 57.628 58.200 0.189 0.000 1.070 39 S CB 0.783 64.133 63.200 0.250 0.000 1.019 39 S HN 0.556 nan 8.310 nan 0.000 0.480 40 I N 4.442 125.118 120.570 0.175 0.000 2.389 40 I HA 0.534 4.707 4.170 0.004 0.000 0.288 40 I C -0.920 175.289 176.117 0.153 0.000 0.999 40 I CA -0.729 60.605 61.300 0.057 0.000 1.129 40 I CB 1.044 39.058 38.000 0.024 0.000 1.288 40 I HN 0.778 nan 8.210 nan 0.000 0.444 41 Y N 4.350 124.667 120.300 0.029 0.000 2.744 41 Y HA 0.633 5.185 4.550 0.003 0.000 0.330 41 Y C -1.110 174.829 175.900 0.065 0.000 1.263 41 Y CA -1.535 56.589 58.100 0.040 0.000 1.065 41 Y CB 0.911 39.390 38.460 0.031 0.000 1.306 41 Y HN 0.218 nan 8.280 nan 0.000 0.459 42 R N 0.955 121.631 120.500 0.295 0.000 2.297 42 R HA 0.273 4.615 4.340 0.004 0.000 0.308 42 R C -1.954 174.581 176.300 0.391 0.000 1.029 42 R CA -0.239 55.991 56.100 0.216 0.000 0.929 42 R CB 1.257 31.645 30.300 0.146 0.000 1.046 42 R HN 0.963 nan 8.270 nan 0.000 0.461 43 W N 3.041 124.380 121.300 0.065 0.000 3.042 43 W HA 0.155 4.818 4.660 0.006 0.000 0.337 43 W C -0.389 176.141 176.519 0.019 0.000 1.086 43 W CA -0.510 56.881 57.345 0.075 0.000 1.236 43 W CB 0.935 30.448 29.460 0.089 0.000 1.381 43 W HN 0.738 nan 8.180 nan 0.000 0.472 44 Q N 4.257 123.732 119.800 -0.541 0.000 2.461 44 Q HA -0.234 4.108 4.340 0.004 0.000 0.273 44 Q C 1.326 177.169 176.000 -0.262 0.000 1.163 44 Q CA 1.738 57.205 55.803 -0.560 0.000 0.929 44 Q CB -1.405 26.751 28.738 -0.971 0.000 1.334 44 Q HN 1.404 nan 8.270 nan 0.000 0.499 45 G N -1.337 107.388 108.800 -0.127 0.000 2.234 45 G HA2 -0.302 3.660 3.960 0.004 0.000 0.260 45 G HA3 -0.302 3.660 3.960 0.004 0.000 0.260 45 G C 0.033 174.911 174.900 -0.035 0.000 0.987 45 G CA 0.660 45.721 45.100 -0.065 0.000 0.625 45 G HN 0.324 nan 8.290 nan 0.000 0.532 46 E N -0.278 119.903 120.200 -0.031 0.000 2.222 46 E HA 0.583 4.935 4.350 0.004 0.000 0.267 46 E C 0.043 176.654 176.600 0.019 0.000 0.963 46 E CA -0.745 55.653 56.400 -0.003 0.000 0.837 46 E CB 2.063 31.762 29.700 -0.003 0.000 1.183 46 E HN 0.157 nan 8.360 nan 0.000 0.403 47 V N 2.305 122.214 119.914 -0.008 0.000 2.385 47 V HA 0.197 4.320 4.120 0.004 0.000 0.269 47 V C 0.441 176.475 176.094 -0.099 0.000 1.043 47 V CA -0.424 61.848 62.300 -0.048 0.000 0.906 47 V CB 0.700 32.502 31.823 -0.035 0.000 0.995 47 V HN 0.456 nan 8.190 nan 0.000 0.467 48 V N 2.132 121.901 119.914 -0.243 0.000 3.113 48 V HA 0.791 4.914 4.120 0.004 0.000 0.316 48 V C -0.569 175.270 176.094 -0.426 0.000 1.125 48 V CA -0.795 61.320 62.300 -0.309 0.000 1.026 48 V CB 2.179 33.801 31.823 -0.335 0.000 1.080 48 V HN 0.836 nan 8.190 nan 0.000 0.444 49 E N 0.393 120.424 120.200 -0.281 0.000 2.293 49 E HA 0.602 4.954 4.350 0.004 0.000 0.270 49 E C -1.939 174.607 176.600 -0.089 0.000 0.879 49 E CA -0.469 55.831 56.400 -0.166 0.000 0.756 49 E CB 2.353 32.007 29.700 -0.077 0.000 1.208 49 E HN 0.977 nan 8.360 nan 0.000 0.428 50 D N 1.338 121.756 120.400 0.029 0.000 2.599 50 D HA 0.200 4.842 4.640 0.004 0.000 0.252 50 D C -1.445 174.915 176.300 0.100 0.000 1.232 50 D CA -0.396 53.653 54.000 0.082 0.000 0.819 50 D CB 1.613 42.517 40.800 0.173 0.000 1.401 50 D HN 0.178 nan 8.370 nan 0.000 0.429 51 Q N 1.211 121.059 119.800 0.080 0.000 2.256 51 Q HA 0.538 4.881 4.340 0.004 0.000 0.257 51 Q C -0.573 175.480 176.000 0.088 0.000 0.936 51 Q CA -0.196 55.648 55.803 0.070 0.000 0.903 51 Q CB 1.907 30.672 28.738 0.043 0.000 1.263 51 Q HN 0.485 nan 8.270 nan 0.000 0.440 52 E N 0.847 121.094 120.200 0.079 0.000 2.442 52 E HA 0.600 4.953 4.350 0.004 0.000 0.271 52 E C -1.143 175.484 176.600 0.044 0.000 1.002 52 E CA -0.826 55.620 56.400 0.076 0.000 0.864 52 E CB 1.521 31.287 29.700 0.111 0.000 1.573 52 E HN 0.180 nan 8.360 nan 0.000 0.456 53 L N 0.921 122.161 121.223 0.028 0.000 2.371 53 L HA 0.507 4.849 4.340 0.004 0.000 0.262 53 L C -1.380 175.501 176.870 0.018 0.000 1.006 53 L CA -0.678 54.171 54.840 0.015 0.000 0.818 53 L CB 1.624 43.680 42.059 -0.005 0.000 1.354 53 L HN 0.355 nan 8.230 nan 0.000 0.415 54 L N 2.234 123.469 121.223 0.020 0.000 2.322 54 L HA 0.653 4.995 4.340 0.004 0.000 0.281 54 L C -1.317 175.566 176.870 0.022 0.000 1.014 54 L CA -0.137 54.719 54.840 0.026 0.000 0.815 54 L CB 1.308 43.386 42.059 0.031 0.000 1.247 54 L HN 0.402 nan 8.230 nan 0.000 0.421 55 L N 6.055 127.294 121.223 0.027 0.000 2.307 55 L HA 0.487 4.830 4.340 0.004 0.000 0.284 55 L C -0.847 176.048 176.870 0.043 0.000 1.023 55 L CA -0.635 54.223 54.840 0.029 0.000 0.810 55 L CB 1.551 43.625 42.059 0.026 0.000 1.231 55 L HN 0.514 nan 8.230 nan 0.000 0.423 56 L N 4.619 125.870 121.223 0.046 0.000 2.295 56 L HA 0.457 4.799 4.340 0.004 0.000 0.281 56 L C -0.598 176.314 176.870 0.070 0.000 1.018 56 L CA -0.666 54.207 54.840 0.055 0.000 0.841 56 L CB 1.782 43.870 42.059 0.048 0.000 1.218 56 L HN 0.301 nan 8.230 nan 0.000 0.424 57 V N 3.706 123.667 119.914 0.079 0.000 2.370 57 V HA 0.323 4.446 4.120 0.004 0.000 0.279 57 V C 0.114 176.270 176.094 0.102 0.000 1.029 57 V CA -0.941 61.412 62.300 0.089 0.000 0.870 57 V CB 1.463 33.339 31.823 0.089 0.000 0.984 57 V HN 0.526 nan 8.190 nan 0.000 0.451 58 K N 3.434 123.905 120.400 0.119 0.000 2.262 58 K HA 0.622 4.944 4.320 0.004 0.000 0.282 58 K C 0.013 176.663 176.600 0.083 0.000 1.066 58 K CA -0.025 56.344 56.287 0.138 0.000 0.901 58 K CB 1.547 34.189 32.500 0.237 0.000 1.089 58 K HN 0.848 nan 8.250 nan 0.000 0.476 59 T N 0.190 114.784 114.554 0.068 0.000 2.606 59 T HA 0.525 4.878 4.350 0.004 0.000 0.289 59 T C -1.111 173.605 174.700 0.026 0.000 1.113 59 T CA -0.235 61.891 62.100 0.042 0.000 1.106 59 T CB 1.134 70.054 68.868 0.087 0.000 1.611 59 T HN 0.664 nan 8.240 nan 0.000 0.471 60 T N -1.606 112.970 114.554 0.037 0.000 2.865 60 T HA 0.473 4.825 4.350 0.004 0.000 0.294 60 T C 1.333 176.078 174.700 0.075 0.000 1.119 60 T CA 0.368 62.474 62.100 0.010 0.000 1.007 60 T CB 0.940 69.775 68.868 -0.055 0.000 1.225 60 T HN 0.842 nan 8.240 nan 0.000 0.515 61 T N -1.348 113.238 114.554 0.054 0.000 2.915 61 T HA -0.112 4.240 4.350 0.004 0.000 0.269 61 T C 1.454 176.318 174.700 0.273 0.000 1.071 61 T CA 1.383 63.555 62.100 0.120 0.000 1.132 61 T CB -0.752 68.169 68.868 0.088 0.000 0.878 61 T HN 0.727 nan 8.240 nan 0.000 0.479 62 H N 1.677 120.776 119.070 0.048 0.000 2.423 62 H HA 0.438 4.996 4.556 0.004 0.000 0.297 62 H C 2.460 177.823 175.328 0.058 0.000 1.075 62 H CA 0.726 56.799 56.048 0.043 0.000 1.342 62 H CB -0.621 29.149 29.762 0.013 0.000 1.395 62 H HN 0.586 nan 8.280 nan 0.000 0.530 63 A N -0.458 122.480 122.820 0.198 0.000 2.178 63 A HA 0.002 4.325 4.320 0.004 0.000 0.211 63 A C 1.872 179.544 177.584 0.146 0.000 1.157 63 A CA -0.036 52.077 52.037 0.127 0.000 0.780 63 A CB -0.689 18.362 19.000 0.085 0.000 0.828 63 A HN 0.293 nan 8.150 nan 0.000 0.476 64 F N 1.630 121.601 119.950 0.034 0.000 2.126 64 F HA -0.080 4.449 4.527 0.003 0.000 0.299 64 F C -0.657 175.151 175.800 0.013 0.000 1.096 64 F CA 1.831 59.844 58.000 0.023 0.000 1.255 64 F CB -1.046 37.971 39.000 0.027 0.000 0.997 64 F HN 0.175 nan 8.300 nan 0.000 0.479 65 P HA -0.216 nan 4.420 nan 0.000 0.214 65 P C 1.510 178.741 177.300 -0.115 0.000 1.163 65 P CA 1.995 65.060 63.100 -0.058 0.000 0.883 65 P CB -0.029 31.675 31.700 0.007 0.000 0.788 66 K N -0.282 120.077 120.400 -0.070 0.000 2.148 66 K HA -0.067 4.256 4.320 0.004 0.000 0.204 66 K C 1.991 178.530 176.600 -0.102 0.000 1.050 66 K CA 0.888 57.134 56.287 -0.069 0.000 0.942 66 K CB -1.251 31.227 32.500 -0.036 0.000 0.724 66 K HN 0.009 nan 8.250 nan 0.000 0.446 67 L N 0.560 121.706 121.223 -0.128 0.000 2.012 67 L HA -0.247 4.095 4.340 0.004 0.000 0.210 67 L C 1.948 178.684 176.870 -0.224 0.000 1.073 67 L CA 1.719 56.471 54.840 -0.147 0.000 0.748 67 L CB -0.262 41.724 42.059 -0.122 0.000 0.891 67 L HN 0.126 nan 8.230 nan 0.000 0.431 68 K N -0.328 119.839 120.400 -0.388 0.000 2.032 68 K HA -0.291 4.032 4.320 0.004 0.000 0.209 68 K C 2.054 178.544 176.600 -0.183 0.000 1.048 68 K CA 2.117 58.189 56.287 -0.358 0.000 0.927 68 K CB -0.267 31.965 32.500 -0.446 0.000 0.712 68 K HN 0.477 nan 8.250 nan 0.000 0.441 69 E N 0.642 120.754 120.200 -0.146 0.000 2.038 69 E HA -0.229 4.123 4.350 0.004 0.000 0.195 69 E C 2.082 178.643 176.600 -0.065 0.000 1.000 69 E CA 1.139 57.487 56.400 -0.086 0.000 0.803 69 E CB 0.196 29.854 29.700 -0.069 0.000 0.750 69 E HN 0.116 nan 8.360 nan 0.000 0.448 70 R N 0.227 120.687 120.500 -0.067 0.000 2.075 70 R HA -0.072 4.271 4.340 0.004 0.000 0.232 70 R C 2.474 178.753 176.300 -0.036 0.000 1.126 70 R CA 0.897 56.970 56.100 -0.046 0.000 0.963 70 R CB -0.890 29.384 30.300 -0.043 0.000 0.858 70 R HN 0.207 nan 8.270 nan 0.000 0.435 71 V N 1.818 121.704 119.914 -0.045 0.000 2.295 71 V HA -0.252 3.870 4.120 0.004 0.000 0.246 71 V C 2.271 178.378 176.094 0.022 0.000 1.049 71 V CA 1.786 64.080 62.300 -0.010 0.000 1.024 71 V CB -0.406 31.404 31.823 -0.021 0.000 0.648 71 V HN 0.323 nan 8.190 nan 0.000 0.447 72 K N 0.438 120.829 120.400 -0.016 0.000 2.103 72 K HA -0.140 4.183 4.320 0.004 0.000 0.207 72 K C 2.246 178.857 176.600 0.018 0.000 1.048 72 K CA 1.523 57.809 56.287 -0.003 0.000 0.930 72 K CB -0.431 32.050 32.500 -0.031 0.000 0.716 72 K HN 0.484 nan 8.250 nan 0.000 0.444 73 A N 0.913 123.733 122.820 0.001 0.000 2.015 73 A HA -0.058 4.264 4.320 0.004 0.000 0.219 73 A C 1.827 179.414 177.584 0.005 0.000 1.163 73 A CA 1.126 53.163 52.037 0.001 0.000 0.646 73 A CB -0.262 18.732 19.000 -0.011 0.000 0.806 73 A HN 0.182 nan 8.150 nan 0.000 0.448 74 L N -1.268 119.958 121.223 0.004 0.000 2.640 74 L HA 0.191 4.533 4.340 0.004 0.000 0.230 74 L C 0.589 177.439 176.870 -0.032 0.000 1.123 74 L CA -0.280 54.548 54.840 -0.019 0.000 0.900 74 L CB 0.069 42.106 42.059 -0.037 0.000 1.146 74 L HN 0.337 nan 8.230 nan 0.000 0.484 75 H N 1.921 120.946 119.070 -0.075 0.000 2.476 75 H HA 0.254 4.812 4.556 0.003 0.000 0.328 75 H C -1.625 173.656 175.328 -0.079 0.000 1.073 75 H CA -1.896 54.082 56.048 -0.117 0.000 1.229 75 H CB 2.193 31.872 29.762 -0.138 0.000 1.432 75 H HN -0.130 nan 8.280 nan 0.000 0.477 76 P HA -0.111 nan 4.420 nan 0.000 0.221 76 P C 0.240 177.732 177.300 0.319 0.000 1.150 76 P CA 0.760 63.952 63.100 0.153 0.000 0.800 76 P CB 0.341 32.080 31.700 0.065 0.000 0.787 77 Y N 0.667 121.132 120.300 0.274 0.000 2.480 77 Y HA -0.027 4.524 4.550 0.002 0.000 0.338 77 Y C 2.283 178.180 175.900 -0.004 0.000 1.220 77 Y CA -0.477 57.653 58.100 0.051 0.000 1.430 77 Y CB 0.353 38.749 38.460 -0.108 0.000 1.311 77 Y HN -0.088 nan 8.280 nan 0.000 0.575 78 T N 0.255 114.907 114.554 0.163 0.000 2.777 78 T HA -0.067 4.285 4.350 0.004 0.000 0.266 78 T C 0.475 175.211 174.700 0.060 0.000 1.040 78 T CA 0.707 62.866 62.100 0.099 0.000 1.141 78 T CB -0.134 68.795 68.868 0.103 0.000 0.868 78 T HN 0.306 nan 8.240 nan 0.000 0.444 79 V N 4.624 124.568 119.914 0.051 0.000 2.289 79 V HA 0.331 4.454 4.120 0.004 0.000 0.272 79 V C -2.293 173.788 176.094 -0.021 0.000 1.026 79 V CA -1.969 60.336 62.300 0.009 0.000 0.807 79 V CB 1.073 32.907 31.823 0.019 0.000 1.044 79 V HN 0.318 nan 8.190 nan 0.000 0.443 80 P HA 0.287 nan 4.420 nan 0.000 0.281 80 P C -0.544 176.671 177.300 -0.141 0.000 1.249 80 P CA -0.435 62.482 63.100 -0.304 0.000 0.810 80 P CB 1.556 32.826 31.700 -0.718 0.000 1.008 81 E N 2.039 122.182 120.200 -0.094 0.000 2.152 81 E HA 0.328 4.680 4.350 0.004 0.000 0.285 81 E C -0.802 175.802 176.600 0.007 0.000 1.043 81 E CA -0.406 55.984 56.400 -0.018 0.000 0.839 81 E CB -0.004 29.702 29.700 0.009 0.000 1.069 81 E HN 0.351 nan 8.360 nan 0.000 0.399 82 I N 6.399 126.996 120.570 0.045 0.000 2.583 82 I HA 0.184 4.356 4.170 0.004 0.000 0.276 82 I C -0.777 175.470 176.117 0.218 0.000 1.089 82 I CA -0.941 60.424 61.300 0.109 0.000 1.103 82 I CB 1.259 39.285 38.000 0.043 0.000 1.209 82 I HN 0.280 nan 8.210 nan 0.000 0.484 83 V N 1.995 122.010 119.914 0.169 0.000 2.555 83 V HA 0.940 5.062 4.120 0.004 0.000 0.302 83 V C 0.105 176.242 176.094 0.072 0.000 1.038 83 V CA -0.585 61.791 62.300 0.125 0.000 0.887 83 V CB 1.662 33.524 31.823 0.065 0.000 0.991 83 V HN 0.604 nan 8.190 nan 0.000 0.434 84 A N 5.715 128.499 122.820 -0.061 0.000 2.292 84 A HA 0.858 5.181 4.320 0.004 0.000 0.319 84 A C -0.505 177.019 177.584 -0.101 0.000 1.206 84 A CA -0.686 51.262 52.037 -0.148 0.000 0.835 84 A CB 0.666 19.382 19.000 -0.473 0.000 1.164 84 A HN 0.978 nan 8.150 nan 0.000 0.505 85 L N 4.513 125.705 121.223 -0.053 0.000 2.307 85 L HA 0.462 4.805 4.340 0.004 0.000 0.284 85 L C -2.111 174.738 176.870 -0.036 0.000 1.023 85 L CA -2.060 52.760 54.840 -0.034 0.000 0.810 85 L CB 2.225 44.280 42.059 -0.006 0.000 1.231 85 L HN 0.538 nan 8.230 nan 0.000 0.423 86 P HA 0.200 nan 4.420 nan 0.000 0.279 86 P C -0.653 176.643 177.300 -0.007 0.000 1.239 86 P CA -0.195 62.888 63.100 -0.030 0.000 0.789 86 P CB 1.365 33.045 31.700 -0.033 0.000 0.933 87 I N 2.775 123.347 120.570 0.004 0.000 2.291 87 I HA 0.129 4.301 4.170 0.004 0.000 0.292 87 I C 1.657 177.783 176.117 0.015 0.000 1.064 87 I CA -0.391 60.921 61.300 0.021 0.000 1.269 87 I CB 1.167 39.195 38.000 0.048 0.000 1.418 87 I HN 0.393 nan 8.210 nan 0.000 0.485 88 A N 6.193 129.020 122.820 0.011 0.000 1.969 88 A HA -0.046 4.277 4.320 0.004 0.000 0.218 88 A C 0.667 178.259 177.584 0.013 0.000 1.169 88 A CA 1.140 53.182 52.037 0.008 0.000 0.635 88 A CB -0.095 18.908 19.000 0.005 0.000 0.810 88 A HN 0.832 nan 8.150 nan 0.000 0.445 89 E N -4.074 116.139 120.200 0.021 0.000 2.403 89 E HA 0.548 4.900 4.350 0.004 0.000 0.280 89 E C -0.434 176.190 176.600 0.039 0.000 1.101 89 E CA -0.630 55.786 56.400 0.027 0.000 0.856 89 E CB 0.474 30.184 29.700 0.018 0.000 1.303 89 E HN 0.563 nan 8.360 nan 0.000 0.441 90 G N 0.599 109.430 108.800 0.052 0.000 2.548 90 G HA2 0.301 4.264 3.960 0.004 0.000 0.301 90 G HA3 0.301 4.264 3.960 0.004 0.000 0.301 90 G C -1.554 173.392 174.900 0.077 0.000 1.349 90 G CA -0.837 44.304 45.100 0.069 0.000 0.792 90 G HN 0.504 nan 8.290 nan 0.000 0.481 91 N N -0.077 118.679 118.700 0.093 0.000 2.438 91 N HA 0.079 4.822 4.740 0.004 0.000 0.267 91 N C 1.560 177.149 175.510 0.133 0.000 1.222 91 N CA -0.305 52.801 53.050 0.094 0.000 0.930 91 N CB 1.381 39.920 38.487 0.086 0.000 1.083 91 N HN 0.576 nan 8.380 nan 0.000 0.476 92 R N 3.749 124.301 120.500 0.086 0.000 2.112 92 R HA -0.213 4.129 4.340 0.004 0.000 0.242 92 R C 1.417 177.770 176.300 0.089 0.000 1.137 92 R CA 2.301 58.445 56.100 0.074 0.000 0.944 92 R CB -0.742 29.587 30.300 0.048 0.000 0.857 92 R HN 0.846 nan 8.270 nan 0.000 0.435 93 E N -1.597 118.659 120.200 0.093 0.000 2.204 93 E HA -0.226 4.126 4.350 0.004 0.000 0.195 93 E C 1.653 178.340 176.600 0.146 0.000 0.990 93 E CA 1.172 57.630 56.400 0.098 0.000 0.821 93 E CB -0.230 29.515 29.700 0.074 0.000 0.750 93 E HN 0.535 nan 8.360 nan 0.000 0.477 94 Y N 0.559 120.904 120.300 0.075 0.000 2.243 94 Y HA -0.062 4.490 4.550 0.004 0.000 0.293 94 Y C 1.776 177.806 175.900 0.216 0.000 1.124 94 Y CA 1.179 59.353 58.100 0.123 0.000 1.159 94 Y CB -0.061 38.432 38.460 0.054 0.000 1.008 94 Y HN -0.019 nan 8.280 nan 0.000 0.527 95 L N -0.156 121.125 121.223 0.096 0.000 2.083 95 L HA -0.209 4.133 4.340 0.004 0.000 0.209 95 L C 1.991 178.835 176.870 -0.042 0.000 1.083 95 L CA 1.454 56.302 54.840 0.012 0.000 0.752 95 L CB -0.608 41.495 42.059 0.074 0.000 0.899 95 L HN 0.155 nan 8.230 nan 0.000 0.433 96 D N -0.683 119.722 120.400 0.010 0.000 2.117 96 D HA -0.239 4.403 4.640 0.004 0.000 0.197 96 D C 1.698 177.991 176.300 -0.012 0.000 0.987 96 D CA 1.107 55.108 54.000 0.001 0.000 0.829 96 D CB -0.254 40.566 40.800 0.035 0.000 0.961 96 D HN 0.407 nan 8.370 nan 0.000 0.460 97 W N 1.514 122.704 121.300 -0.185 0.000 2.358 97 W HA -0.113 4.549 4.660 0.003 0.000 0.303 97 W C 2.140 178.508 176.519 -0.253 0.000 1.208 97 W CA 1.064 58.286 57.345 -0.206 0.000 1.274 97 W CB -0.553 28.766 29.460 -0.235 0.000 1.138 97 W HN 0.005 nan 8.180 nan 0.000 0.515 98 L N 1.046 122.071 121.223 -0.331 0.000 2.046 98 L HA -0.208 4.134 4.340 0.004 0.000 0.208 98 L C 2.660 179.304 176.870 -0.376 0.000 1.077 98 L CA 1.639 56.192 54.840 -0.478 0.000 0.747 98 L CB -0.582 41.305 42.059 -0.288 0.000 0.896 98 L HN -0.123 nan 8.230 nan 0.000 0.432 99 R N -0.177 120.175 120.500 -0.246 0.000 2.092 99 R HA -0.182 4.160 4.340 0.004 0.000 0.231 99 R C 2.115 178.291 176.300 -0.207 0.000 1.119 99 R CA 1.468 57.455 56.100 -0.190 0.000 0.970 99 R CB -0.502 29.719 30.300 -0.131 0.000 0.864 99 R HN 0.434 nan 8.270 nan 0.000 0.440 100 E N 0.935 120.990 120.200 -0.243 0.000 2.107 100 E HA -0.049 4.303 4.350 0.004 0.000 0.191 100 E C 0.941 177.364 176.600 -0.295 0.000 0.982 100 E CA 0.955 57.222 56.400 -0.223 0.000 0.809 100 E CB -0.008 29.581 29.700 -0.184 0.000 0.756 100 E HN 0.194 nan 8.360 nan 0.000 0.459 101 N N -0.019 118.385 118.700 -0.494 0.000 2.313 101 N HA 0.041 4.784 4.740 0.004 0.000 0.207 101 N C -0.779 174.515 175.510 -0.360 0.000 1.141 101 N CA 0.309 53.053 53.050 -0.511 0.000 0.830 101 N CB 0.819 38.748 38.487 -0.930 0.000 1.008 101 N HN -0.013 nan 8.380 nan 0.000 0.481 102 T N -0.353 114.043 114.554 -0.262 0.000 2.886 102 T HA 0.557 4.910 4.350 0.004 0.000 0.292 102 T C 0.313 174.950 174.700 -0.106 0.000 1.012 102 T CA -0.280 61.721 62.100 -0.164 0.000 0.982 102 T CB 2.367 71.147 68.868 -0.146 0.000 1.018 102 T HN 0.351 nan 8.240 nan 0.000 0.451 103 G N 0.000 108.762 108.800 -0.063 0.000 5.446 103 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 103 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 103 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 103 G HN 0.000 nan 8.290 nan 0.000 0.925