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 1mt1_1_D DATA FIRST_RESID 54 DATA SEQUENCE IXPPEAEIVP LPKLPXGALV PTAYGYIISD VPGETISAAI SVAIPKDKSL DATA SEQUENCE CGLIXEYEGK CSKKEAEKTV REXAKIGFEX RGWELDRIES IAVEHTVEKL DATA SEQUENCE GCAFAAAALW YK 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 54 I HA 0.000 nan 4.170 nan 0.000 0.288 54 I C 0.000 176.162 176.117 0.075 0.000 1.063 54 I CA 0.000 61.351 61.300 0.085 0.000 1.566 54 I CB 0.000 38.052 38.000 0.086 0.000 1.214 57 P HA 0.114 nan 4.420 nan 0.000 0.266 57 P C 0.398 177.688 177.300 -0.018 0.000 1.193 57 P CA 0.534 63.622 63.100 -0.021 0.000 0.770 57 P CB 0.314 31.988 31.700 -0.043 0.000 0.836 58 E N -0.545 119.645 120.200 -0.018 0.000 3.799 58 E HA -0.283 4.050 4.350 -0.028 0.000 0.320 58 E C -0.477 176.118 176.600 -0.009 0.000 0.760 58 E CA 0.708 57.100 56.400 -0.014 0.000 1.153 58 E CB -1.954 27.736 29.700 -0.017 0.000 1.589 58 E HN 0.455 nan 8.360 nan 0.000 0.448 59 A N 0.684 123.500 122.820 -0.007 0.000 2.322 59 A HA 0.450 4.753 4.320 -0.028 0.000 0.269 59 A C 0.195 177.781 177.584 0.003 0.000 1.094 59 A CA -0.103 51.929 52.037 -0.009 0.000 0.807 59 A CB 0.628 19.620 19.000 -0.014 0.000 1.047 59 A HN 0.302 nan 8.150 nan 0.000 0.487 60 E N 0.972 121.175 120.200 0.004 0.000 2.227 60 E HA 0.390 4.723 4.350 -0.028 0.000 0.268 60 E C -0.910 175.701 176.600 0.019 0.000 0.907 60 E CA -0.492 55.915 56.400 0.013 0.000 0.786 60 E CB 1.905 31.613 29.700 0.013 0.000 1.191 60 E HN 0.564 nan 8.360 nan 0.000 0.411 61 I N 2.568 123.150 120.570 0.020 0.000 2.379 61 I HA 0.084 4.238 4.170 -0.028 0.000 0.290 61 I C 0.359 176.491 176.117 0.026 0.000 1.063 61 I CA -0.383 60.931 61.300 0.023 0.000 1.351 61 I CB 0.369 38.380 38.000 0.018 0.000 1.410 61 I HN 0.180 nan 8.210 nan 0.000 0.505 62 V N 5.175 125.110 119.914 0.034 0.000 3.102 62 V HA 0.695 4.798 4.120 -0.028 0.000 0.312 62 V C -2.407 173.711 176.094 0.041 0.000 1.135 62 V CA -1.774 60.549 62.300 0.038 0.000 1.022 62 V CB 1.288 33.139 31.823 0.047 0.000 1.056 62 V HN 0.561 nan 8.190 nan 0.000 0.436 63 P HA 0.262 nan 4.420 nan 0.000 0.272 63 P C -0.420 176.906 177.300 0.044 0.000 1.223 63 P CA -0.365 62.756 63.100 0.035 0.000 0.784 63 P CB 0.686 32.404 31.700 0.030 0.000 0.923 64 L N 4.139 125.384 121.223 0.037 0.000 2.601 64 L HA 0.067 4.390 4.340 -0.028 0.000 0.277 64 L C -1.951 174.943 176.870 0.039 0.000 1.219 64 L CA -0.490 54.371 54.840 0.035 0.000 0.915 64 L CB -1.011 41.058 42.059 0.016 0.000 1.160 64 L HN 0.355 nan 8.230 nan 0.000 0.494 65 P HA 0.172 nan 4.420 nan 0.000 0.277 65 P C -1.418 175.902 177.300 0.033 0.000 1.271 65 P CA -0.732 62.417 63.100 0.082 0.000 0.795 65 P CB 0.392 32.203 31.700 0.186 0.000 1.101 66 K N 1.431 121.860 120.400 0.048 0.000 2.228 66 K HA 0.189 4.492 4.320 -0.028 0.000 0.284 66 K C -0.557 176.041 176.600 -0.002 0.000 1.088 66 K CA -0.115 56.181 56.287 0.016 0.000 0.941 66 K CB -0.862 31.658 32.500 0.033 0.000 1.158 66 K HN 0.360 nan 8.250 nan 0.000 0.438 67 L N 6.086 127.251 121.223 -0.097 0.000 2.349 67 L HA 0.282 4.606 4.340 -0.028 0.000 0.275 67 L C -1.449 175.338 176.870 -0.139 0.000 1.115 67 L CA -1.953 52.750 54.840 -0.227 0.000 0.820 67 L CB 0.381 42.202 42.059 -0.397 0.000 1.135 67 L HN 0.598 nan 8.230 nan 0.000 0.445 71 A N 0.716 123.489 122.820 -0.078 0.000 2.483 71 A HA 0.600 4.903 4.320 -0.028 0.000 0.238 71 A C 0.464 178.027 177.584 -0.034 0.000 1.070 71 A CA 0.189 52.189 52.037 -0.062 0.000 0.770 71 A CB 0.132 18.941 19.000 -0.317 0.000 1.008 71 A HN 0.527 nan 8.150 nan 0.000 0.497 72 L N 3.230 124.518 121.223 0.108 0.000 2.375 72 L HA 0.213 4.536 4.340 -0.028 0.000 0.276 72 L C -0.649 176.353 176.870 0.221 0.000 1.162 72 L CA -0.447 54.474 54.840 0.135 0.000 0.991 72 L CB 0.045 42.198 42.059 0.158 0.000 1.315 72 L HN 0.393 nan 8.230 nan 0.000 0.431 73 V N 4.028 124.002 119.914 0.101 0.000 2.385 73 V HA 0.227 4.330 4.120 -0.028 0.000 0.269 73 V C -1.889 174.316 176.094 0.185 0.000 1.043 73 V CA -1.608 60.781 62.300 0.148 0.000 0.906 73 V CB 0.806 32.596 31.823 -0.056 0.000 0.995 73 V HN 0.515 nan 8.190 nan 0.000 0.467 74 P HA 0.292 nan 4.420 nan 0.000 0.271 74 P C -0.408 176.989 177.300 0.161 0.000 1.233 74 P CA 0.272 63.475 63.100 0.171 0.000 0.764 74 P CB 0.374 32.165 31.700 0.151 0.000 0.825 75 T N 2.021 116.678 114.554 0.172 0.000 2.921 75 T HA 0.640 4.973 4.350 -0.028 0.000 0.297 75 T C -0.676 174.139 174.700 0.193 0.000 1.013 75 T CA -0.521 61.704 62.100 0.208 0.000 0.990 75 T CB 1.740 70.788 68.868 0.299 0.000 1.023 75 T HN 0.267 nan 8.240 nan 0.000 0.447 76 A N 3.267 126.166 122.820 0.131 0.000 2.276 76 A HA 0.843 5.146 4.320 -0.028 0.000 0.316 76 A C -0.958 176.684 177.584 0.097 0.000 1.229 76 A CA -0.586 51.473 52.037 0.038 0.000 0.851 76 A CB 0.066 19.078 19.000 0.020 0.000 1.165 76 A HN 0.898 nan 8.150 nan 0.000 0.513 77 Y N -0.322 119.978 120.300 0.000 0.000 2.638 77 Y HA 0.809 5.387 4.550 0.048 0.000 0.335 77 Y C -0.127 175.756 175.900 -0.030 0.000 1.155 77 Y CA -1.080 56.965 58.100 -0.091 0.000 1.046 77 Y CB 0.887 39.285 38.460 -0.104 0.000 1.303 77 Y HN 0.889 nan 8.280 nan 0.000 0.460 78 G N 0.777 109.673 108.800 0.159 0.000 2.662 78 G HA2 0.587 4.530 3.960 -0.028 0.000 0.302 78 G HA3 0.587 4.530 3.960 -0.028 0.000 0.302 78 G C -2.264 172.776 174.900 0.235 0.000 1.389 78 G CA -0.939 44.241 45.100 0.133 0.000 0.998 78 G HN 1.135 nan 8.290 nan 0.000 0.502 79 Y N 0.239 120.631 120.300 0.154 0.000 2.625 79 Y HA 0.839 5.362 4.550 -0.044 0.000 0.338 79 Y C -1.435 174.510 175.900 0.074 0.000 1.123 79 Y CA -1.762 56.442 58.100 0.174 0.000 1.046 79 Y CB 2.090 40.749 38.460 0.332 0.000 1.299 79 Y HN 0.655 nan 8.280 nan 0.000 0.464 80 I N 3.162 123.752 120.570 0.034 0.000 2.644 80 I HA 0.581 4.734 4.170 -0.028 0.000 0.291 80 I C -2.001 174.165 176.117 0.081 0.000 1.180 80 I CA -0.884 60.368 61.300 -0.080 0.000 1.040 80 I CB 1.641 39.582 38.000 -0.099 0.000 1.255 80 I HN 0.753 nan 8.210 nan 0.000 0.422 81 I N 6.128 126.742 120.570 0.073 0.000 2.433 81 I HA 0.492 4.645 4.170 -0.028 0.000 0.292 81 I C -0.451 175.696 176.117 0.050 0.000 1.001 81 I CA -0.480 60.875 61.300 0.092 0.000 1.119 81 I CB 2.044 40.127 38.000 0.138 0.000 1.289 81 I HN 0.520 nan 8.210 nan 0.000 0.438 82 S N 3.272 119.003 115.700 0.053 0.000 2.540 82 S HA 0.378 4.831 4.470 -0.028 0.000 0.275 82 S C -0.647 173.983 174.600 0.050 0.000 1.123 82 S CA -0.696 57.532 58.200 0.046 0.000 0.907 82 S CB 1.415 64.644 63.200 0.049 0.000 1.081 82 S HN 0.731 nan 8.310 nan 0.000 0.476 83 D N 2.590 123.012 120.400 0.037 0.000 2.501 83 D HA 0.165 4.788 4.640 -0.028 0.000 0.226 83 D C -0.255 176.062 176.300 0.029 0.000 1.198 83 D CA -0.111 53.909 54.000 0.034 0.000 0.830 83 D CB 0.076 40.891 40.800 0.026 0.000 1.014 83 D HN 0.225 nan 8.370 nan 0.000 0.496 84 V N 1.720 121.652 119.914 0.030 0.000 2.318 84 V HA 0.323 4.426 4.120 -0.028 0.000 0.271 84 V C -2.219 173.889 176.094 0.023 0.000 1.030 84 V CA -1.686 60.628 62.300 0.023 0.000 0.844 84 V CB 1.077 32.911 31.823 0.019 0.000 1.015 84 V HN -0.049 nan 8.190 nan 0.000 0.460 85 P HA 0.178 nan 4.420 nan 0.000 0.262 85 P C 1.125 178.429 177.300 0.005 0.000 1.182 85 P CA 1.441 64.548 63.100 0.012 0.000 0.761 85 P CB 0.646 32.352 31.700 0.009 0.000 0.795 86 G N 1.727 110.525 108.800 -0.003 0.000 2.267 86 G HA2 -0.297 3.646 3.960 -0.028 0.000 0.257 86 G HA3 -0.297 3.646 3.960 -0.028 0.000 0.257 86 G C 0.280 175.177 174.900 -0.005 0.000 0.998 86 G CA 0.038 45.133 45.100 -0.010 0.000 0.620 86 G HN 0.625 nan 8.290 nan 0.000 0.529 87 E N 1.320 121.524 120.200 0.007 0.000 2.360 87 E HA 0.448 4.781 4.350 -0.028 0.000 0.269 87 E C -0.205 176.408 176.600 0.020 0.000 1.022 87 E CA 0.177 56.586 56.400 0.015 0.000 0.887 87 E CB 0.328 30.042 29.700 0.023 0.000 0.990 87 E HN 0.138 nan 8.360 nan 0.000 0.426 88 T N 5.896 120.463 114.554 0.021 0.000 2.744 88 T HA 0.383 4.717 4.350 -0.028 0.000 0.291 88 T C 0.016 174.746 174.700 0.049 0.000 0.957 88 T CA -0.488 61.630 62.100 0.029 0.000 1.002 88 T CB 0.016 68.896 68.868 0.020 0.000 0.919 88 T HN 0.420 nan 8.240 nan 0.000 0.468 89 I N 0.635 121.252 120.570 0.077 0.000 2.693 89 I HA 0.909 5.063 4.170 -0.028 0.000 0.303 89 I C -0.185 175.983 176.117 0.085 0.000 1.025 89 I CA -0.938 60.404 61.300 0.071 0.000 1.086 89 I CB 2.382 40.425 38.000 0.073 0.000 1.268 89 I HN 0.615 nan 8.210 nan 0.000 0.440 90 S N 3.124 118.860 115.700 0.060 0.000 2.618 90 S HA 0.961 5.414 4.470 -0.028 0.000 0.277 90 S C -0.847 173.779 174.600 0.044 0.000 1.138 90 S CA -0.627 57.618 58.200 0.075 0.000 0.844 90 S CB 1.897 65.157 63.200 0.101 0.000 1.127 90 S HN 1.338 nan 8.310 nan 0.000 0.474 91 A N 0.287 123.145 122.820 0.062 0.000 2.486 91 A HA 0.996 5.299 4.320 -0.028 0.000 0.300 91 A C -0.531 177.090 177.584 0.061 0.000 1.048 91 A CA -0.461 51.597 52.037 0.035 0.000 0.696 91 A CB 1.313 20.326 19.000 0.021 0.000 1.278 91 A HN 2.054 nan 8.150 nan 0.000 0.405 92 A N 0.758 123.628 122.820 0.083 0.000 2.556 92 A HA 0.876 5.179 4.320 -0.028 0.000 0.294 92 A C -1.480 176.126 177.584 0.036 0.000 1.091 92 A CA -0.377 51.700 52.037 0.068 0.000 0.704 92 A CB 1.255 20.319 19.000 0.106 0.000 1.300 92 A HN 1.811 nan 8.150 nan 0.000 0.406 93 I N 0.729 121.302 120.570 0.005 0.000 2.619 93 I HA 0.684 4.837 4.170 -0.028 0.000 0.292 93 I C -0.245 175.867 176.117 -0.008 0.000 1.100 93 I CA 0.309 61.604 61.300 -0.008 0.000 1.043 93 I CB 2.363 40.341 38.000 -0.038 0.000 1.239 93 I HN 0.965 nan 8.210 nan 0.000 0.420 94 S N 5.784 121.477 115.700 -0.010 0.000 2.569 94 S HA 0.857 5.310 4.470 -0.028 0.000 0.280 94 S C -1.487 173.098 174.600 -0.025 0.000 1.111 94 S CA -0.761 57.424 58.200 -0.025 0.000 0.887 94 S CB 1.892 65.068 63.200 -0.040 0.000 1.095 94 S HN 0.852 nan 8.310 nan 0.000 0.476 95 V N 1.221 121.112 119.914 -0.038 0.000 2.524 95 V HA 0.777 4.880 4.120 -0.028 0.000 0.297 95 V C -0.298 175.745 176.094 -0.085 0.000 1.035 95 V CA -0.342 61.939 62.300 -0.032 0.000 0.867 95 V CB 0.996 32.819 31.823 -0.000 0.000 1.004 95 V HN 1.490 nan 8.190 nan 0.000 0.426 96 A N 8.025 130.751 122.820 -0.158 0.000 2.309 96 A HA 0.778 5.081 4.320 -0.028 0.000 0.290 96 A C -0.326 177.118 177.584 -0.232 0.000 1.206 96 A CA -0.361 51.438 52.037 -0.397 0.000 0.850 96 A CB 0.168 18.619 19.000 -0.915 0.000 1.118 96 A HN 0.855 nan 8.150 nan 0.000 0.523 97 I N 5.278 125.773 120.570 -0.125 0.000 2.336 97 I HA 0.322 4.475 4.170 -0.028 0.000 0.292 97 I C -1.971 174.276 176.117 0.216 0.000 0.991 97 I CA -2.194 59.155 61.300 0.081 0.000 1.227 97 I CB 2.145 40.167 38.000 0.038 0.000 1.366 97 I HN 0.497 nan 8.210 nan 0.000 0.466 98 P HA 0.142 nan 4.420 nan 0.000 0.277 98 P C -0.168 177.217 177.300 0.141 0.000 1.240 98 P CA -0.525 62.802 63.100 0.378 0.000 0.798 98 P CB 1.564 33.339 31.700 0.124 0.000 0.979 99 K N 0.590 121.057 120.400 0.113 0.000 2.025 99 K HA -0.077 4.226 4.320 -0.028 0.000 0.207 99 K C 0.537 177.128 176.600 -0.015 0.000 1.049 99 K CA 1.284 57.598 56.287 0.044 0.000 0.933 99 K CB -0.659 31.867 32.500 0.044 0.000 0.714 99 K HN 0.548 nan 8.250 nan 0.000 0.438 100 D N 1.832 122.190 120.400 -0.070 0.000 2.342 100 D HA -0.016 4.607 4.640 -0.028 0.000 0.260 100 D C 0.550 176.767 176.300 -0.139 0.000 1.278 100 D CA 0.120 54.044 54.000 -0.127 0.000 0.910 100 D CB 0.700 41.372 40.800 -0.214 0.000 1.079 100 D HN -0.199 nan 8.370 nan 0.000 0.496 101 K N 1.653 122.000 120.400 -0.089 0.000 2.515 101 K HA -0.071 4.232 4.320 -0.028 0.000 0.196 101 K C 1.572 178.114 176.600 -0.097 0.000 1.038 101 K CA 0.368 56.611 56.287 -0.073 0.000 0.967 101 K CB -0.307 32.168 32.500 -0.043 0.000 0.780 101 K HN 0.436 nan 8.250 nan 0.000 0.483 102 S N -0.498 115.121 115.700 -0.134 0.000 2.558 102 S HA 0.104 4.557 4.470 -0.028 0.000 0.217 102 S C 0.993 175.471 174.600 -0.203 0.000 0.975 102 S CA -0.283 57.835 58.200 -0.138 0.000 0.912 102 S CB -0.152 62.971 63.200 -0.128 0.000 0.776 102 S HN 0.067 nan 8.310 nan 0.000 0.526 103 L N 0.803 121.842 121.223 -0.307 0.000 2.431 103 L HA 0.461 4.785 4.340 -0.028 0.000 0.260 103 L C 0.302 177.012 176.870 -0.267 0.000 1.098 103 L CA -1.247 53.292 54.840 -0.501 0.000 0.800 103 L CB 0.681 42.115 42.059 -1.041 0.000 1.210 103 L HN 0.186 nan 8.230 nan 0.000 0.465 104 C N 0.120 119.306 119.300 -0.190 0.000 2.403 104 C HA 0.614 5.057 4.460 -0.028 0.000 0.361 104 C C 0.852 175.989 174.990 0.244 0.000 1.274 104 C CA -0.576 58.490 59.018 0.079 0.000 2.433 104 C CB 0.872 28.728 27.740 0.194 0.000 2.323 104 C HN 0.855 nan 8.230 nan 0.000 0.614 105 G N 0.464 109.405 108.800 0.236 0.000 2.412 105 G HA2 0.604 4.547 3.960 -0.028 0.000 0.318 105 G HA3 0.604 4.547 3.960 -0.028 0.000 0.318 105 G C -1.122 173.963 174.900 0.309 0.000 1.146 105 G CA -0.433 44.846 45.100 0.299 0.000 0.882 105 G HN 0.667 nan 8.290 nan 0.000 0.501 106 L N 1.884 123.314 121.223 0.345 0.000 2.296 106 L HA 0.482 4.805 4.340 -0.028 0.000 0.286 106 L C -0.001 176.930 176.870 0.102 0.000 1.023 106 L CA -0.536 54.449 54.840 0.242 0.000 0.812 106 L CB 1.458 43.715 42.059 0.331 0.000 1.223 106 L HN 0.329 nan 8.230 nan 0.000 0.421 110 Y N 0.907 121.183 120.300 -0.040 0.000 2.571 110 Y HA 0.631 5.161 4.550 -0.033 0.000 0.341 110 Y C -1.714 174.165 175.900 -0.034 0.000 1.076 110 Y CA -0.524 57.554 58.100 -0.037 0.000 1.029 110 Y CB 1.865 40.306 38.460 -0.031 0.000 1.308 110 Y HN 0.777 nan 8.280 nan 0.000 0.461 111 E N 3.201 122.831 120.200 -0.950 0.000 2.372 111 E HA 0.730 5.064 4.350 -0.028 0.000 0.279 111 E C -1.368 174.700 176.600 -0.886 0.000 0.946 111 E CA -0.741 55.270 56.400 -0.649 0.000 0.769 111 E CB 2.013 31.504 29.700 -0.349 0.000 1.230 111 E HN 1.046 nan 8.360 nan 0.000 0.442 112 G N 1.048 109.591 108.800 -0.429 0.000 2.342 112 G HA2 0.331 4.275 3.960 -0.028 0.000 0.297 112 G HA3 0.331 4.275 3.960 -0.028 0.000 0.297 112 G C -1.542 173.326 174.900 -0.053 0.000 1.313 112 G CA -0.988 43.969 45.100 -0.238 0.000 0.830 112 G HN 0.285 nan 8.290 nan 0.000 0.506 113 K N 0.546 120.942 120.400 -0.006 0.000 2.319 113 K HA 0.520 4.823 4.320 -0.028 0.000 0.237 113 K C -0.227 176.402 176.600 0.049 0.000 1.113 113 K CA -0.321 55.979 56.287 0.021 0.000 1.072 113 K CB 0.006 32.513 32.500 0.011 0.000 1.734 113 K HN 0.779 nan 8.250 nan 0.000 0.429 114 C N -1.893 117.449 119.300 0.070 0.000 3.316 114 C HA 0.615 5.058 4.460 -0.028 0.000 0.360 114 C C 0.333 175.366 174.990 0.072 0.000 1.560 114 C CA -1.212 57.852 59.018 0.077 0.000 1.229 114 C CB 0.969 28.780 27.740 0.118 0.000 1.823 114 C HN 0.583 nan 8.230 nan 0.000 0.440 115 S N 0.425 116.160 115.700 0.058 0.000 2.645 115 S HA 0.286 4.739 4.470 -0.028 0.000 0.266 115 S C 0.892 175.527 174.600 0.058 0.000 1.258 115 S CA 0.121 58.350 58.200 0.048 0.000 0.990 115 S CB 0.808 64.026 63.200 0.029 0.000 0.967 115 S HN 1.102 nan 8.310 nan 0.000 0.556 116 K N 0.962 121.391 120.400 0.049 0.000 2.032 116 K HA -0.197 4.106 4.320 -0.028 0.000 0.209 116 K C 2.188 178.809 176.600 0.034 0.000 1.048 116 K CA 1.663 57.979 56.287 0.049 0.000 0.927 116 K CB -0.363 32.160 32.500 0.039 0.000 0.712 116 K HN 0.714 nan 8.250 nan 0.000 0.441 117 K N 0.866 121.278 120.400 0.020 0.000 2.020 117 K HA -0.226 4.078 4.320 -0.028 0.000 0.212 117 K C 1.826 178.420 176.600 -0.009 0.000 1.050 117 K CA 2.182 58.471 56.287 0.004 0.000 0.929 117 K CB -0.089 32.411 32.500 0.001 0.000 0.714 117 K HN 0.277 nan 8.250 nan 0.000 0.443 118 E N -0.065 120.134 120.200 -0.002 0.000 2.085 118 E HA -0.202 4.131 4.350 -0.028 0.000 0.194 118 E C 2.014 178.575 176.600 -0.066 0.000 0.994 118 E CA 1.167 57.552 56.400 -0.025 0.000 0.801 118 E CB -0.170 29.534 29.700 0.007 0.000 0.743 118 E HN 0.464 nan 8.360 nan 0.000 0.453 119 A N 1.331 124.161 122.820 0.016 0.000 1.902 119 A HA -0.259 4.044 4.320 -0.028 0.000 0.217 119 A C 2.070 179.628 177.584 -0.043 0.000 1.181 119 A CA 1.711 53.784 52.037 0.059 0.000 0.623 119 A CB -0.434 18.710 19.000 0.241 0.000 0.818 119 A HN 0.256 nan 8.150 nan 0.000 0.443 120 E N -0.196 119.993 120.200 -0.019 0.000 2.106 120 E HA -0.202 4.131 4.350 -0.028 0.000 0.192 120 E C 2.075 178.630 176.600 -0.076 0.000 0.984 120 E CA 1.344 57.724 56.400 -0.033 0.000 0.806 120 E CB -0.118 29.574 29.700 -0.014 0.000 0.750 120 E HN 0.620 nan 8.360 nan 0.000 0.458 121 K N -0.186 120.161 120.400 -0.089 0.000 2.026 121 K HA -0.134 4.169 4.320 -0.028 0.000 0.208 121 K C 1.982 178.491 176.600 -0.152 0.000 1.048 121 K CA 1.845 58.072 56.287 -0.100 0.000 0.929 121 K CB -0.133 32.316 32.500 -0.085 0.000 0.713 121 K HN 0.077 nan 8.250 nan 0.000 0.439 122 T N 0.764 115.167 114.554 -0.252 0.000 2.708 122 T HA -0.131 4.202 4.350 -0.028 0.000 0.266 122 T C 1.774 176.297 174.700 -0.295 0.000 1.037 122 T CA 1.366 63.241 62.100 -0.374 0.000 1.146 122 T CB -0.216 68.166 68.868 -0.810 0.000 0.865 122 T HN 0.090 nan 8.240 nan 0.000 0.435 123 V N 1.294 121.062 119.914 -0.244 0.000 2.515 123 V HA -0.101 4.002 4.120 -0.028 0.000 0.250 123 V C 2.494 178.539 176.094 -0.080 0.000 1.058 123 V CA 1.543 63.781 62.300 -0.104 0.000 1.064 123 V CB -0.414 31.402 31.823 -0.012 0.000 0.675 123 V HN 0.374 nan 8.190 nan 0.000 0.461 124 R N -0.312 120.135 120.500 -0.089 0.000 2.090 124 R HA -0.051 4.272 4.340 -0.028 0.000 0.228 124 R C 1.362 177.612 176.300 -0.084 0.000 1.110 124 R CA 0.719 56.771 56.100 -0.080 0.000 0.973 124 R CB -0.105 30.152 30.300 -0.072 0.000 0.869 124 R HN 0.481 nan 8.270 nan 0.000 0.440 128 K N 0.598 120.948 120.400 -0.084 0.000 2.026 128 K HA -0.029 4.274 4.320 -0.028 0.000 0.208 128 K C 1.742 178.363 176.600 0.034 0.000 1.048 128 K CA 1.962 58.219 56.287 -0.049 0.000 0.929 128 K CB -0.308 32.166 32.500 -0.044 0.000 0.713 128 K HN 0.556 nan 8.250 nan 0.000 0.439 129 I N 0.562 121.138 120.570 0.011 0.000 2.208 129 I HA -0.238 3.915 4.170 -0.028 0.000 0.245 129 I C 2.416 178.550 176.117 0.029 0.000 1.097 129 I CA 1.443 62.751 61.300 0.014 0.000 1.363 129 I CB -0.627 37.369 38.000 -0.007 0.000 1.051 129 I HN 0.398 nan 8.210 nan 0.000 0.413 130 G N 0.519 109.347 108.800 0.047 0.000 2.440 130 G HA2 -0.264 3.679 3.960 -0.028 0.000 0.218 130 G HA3 -0.264 3.679 3.960 -0.028 0.000 0.218 130 G C 1.501 176.452 174.900 0.084 0.000 1.154 130 G CA 0.560 45.690 45.100 0.051 0.000 0.767 130 G HN 0.197 nan 8.290 nan 0.000 0.552 131 F N 1.134 121.026 119.950 -0.097 0.000 2.186 131 F HA 0.162 4.668 4.527 -0.036 0.000 0.299 131 F C 1.757 177.496 175.800 -0.101 0.000 1.090 131 F CA 0.177 58.126 58.000 -0.084 0.000 1.307 131 F CB -0.445 38.581 39.000 0.044 0.000 1.019 131 F HN 0.213 nan 8.300 nan 0.000 0.489 135 G N 1.025 109.689 108.800 -0.226 0.000 2.149 135 G HA2 -0.218 3.726 3.960 -0.028 0.000 0.235 135 G HA3 -0.218 3.726 3.960 -0.028 0.000 0.235 135 G C -0.623 174.366 174.900 0.148 0.000 1.018 135 G CA 0.252 45.341 45.100 -0.018 0.000 0.728 135 G HN 0.069 nan 8.290 nan 0.000 0.508 136 W N 0.920 122.111 121.300 -0.181 0.000 2.438 136 W HA 0.621 5.260 4.660 -0.034 0.000 0.324 136 W C 0.643 177.123 176.519 -0.064 0.000 1.119 136 W CA -1.771 55.416 57.345 -0.263 0.000 1.221 136 W CB 0.540 29.572 29.460 -0.713 0.000 1.253 136 W HN 0.164 nan 8.180 nan 0.000 0.555 137 E N 1.721 122.045 120.200 0.207 0.000 2.373 137 E HA 0.145 4.478 4.350 -0.028 0.000 0.267 137 E C -0.731 176.086 176.600 0.362 0.000 1.032 137 E CA -0.604 55.925 56.400 0.216 0.000 0.889 137 E CB 1.149 30.916 29.700 0.112 0.000 0.984 137 E HN 0.166 nan 8.360 nan 0.000 0.425 138 L N 3.295 124.720 121.223 0.337 0.000 2.307 138 L HA 0.128 4.451 4.340 -0.028 0.000 0.282 138 L C 0.560 177.514 176.870 0.140 0.000 1.051 138 L CA 0.289 55.303 54.840 0.291 0.000 0.804 138 L CB 1.274 43.414 42.059 0.135 0.000 1.197 138 L HN 0.551 nan 8.230 nan 0.000 0.431 139 D N 3.483 123.949 120.400 0.110 0.000 2.320 139 D HA 0.059 4.682 4.640 -0.028 0.000 0.228 139 D C 0.111 176.419 176.300 0.013 0.000 0.978 139 D CA 0.743 54.776 54.000 0.056 0.000 0.905 139 D CB 0.578 41.411 40.800 0.055 0.000 1.051 139 D HN 0.693 nan 8.370 nan 0.000 0.471 140 R N -1.097 119.391 120.500 -0.020 0.000 2.741 140 R HA 0.494 4.817 4.340 -0.028 0.000 0.276 140 R C -1.492 174.751 176.300 -0.095 0.000 1.028 140 R CA -0.750 55.322 56.100 -0.047 0.000 0.865 140 R CB 0.320 30.605 30.300 -0.025 0.000 1.268 140 R HN -0.072 nan 8.270 nan 0.000 0.475 141 I N 1.220 121.735 120.570 -0.092 0.000 2.389 141 I HA 0.340 4.493 4.170 -0.028 0.000 0.288 141 I C -0.355 175.723 176.117 -0.066 0.000 0.999 141 I CA -0.734 60.501 61.300 -0.109 0.000 1.129 141 I CB 2.093 40.018 38.000 -0.125 0.000 1.288 141 I HN 0.504 nan 8.210 nan 0.000 0.444 142 E N 4.975 125.143 120.200 -0.054 0.000 2.191 142 E HA 0.643 4.976 4.350 -0.028 0.000 0.274 142 E C -0.911 175.672 176.600 -0.029 0.000 0.948 142 E CA -0.488 55.893 56.400 -0.032 0.000 0.802 142 E CB 2.319 32.008 29.700 -0.018 0.000 1.137 142 E HN 0.697 nan 8.360 nan 0.000 0.397 143 S N 1.830 117.518 115.700 -0.021 0.000 2.615 143 S HA 0.754 5.207 4.470 -0.028 0.000 0.269 143 S C -0.807 173.788 174.600 -0.008 0.000 1.161 143 S CA -0.987 57.203 58.200 -0.017 0.000 0.817 143 S CB 1.069 64.254 63.200 -0.025 0.000 1.131 143 S HN 0.562 nan 8.310 nan 0.000 0.467 144 I N -2.280 118.288 120.570 -0.004 0.000 2.913 144 I HA 0.987 5.140 4.170 -0.028 0.000 0.302 144 I C -0.844 175.278 176.117 0.008 0.000 1.246 144 I CA -1.330 59.971 61.300 0.003 0.000 1.010 144 I CB 1.489 39.493 38.000 0.006 0.000 1.259 144 I HN 1.112 nan 8.210 nan 0.000 0.434 145 A N 3.073 125.904 122.820 0.019 0.000 2.569 145 A HA 0.939 5.242 4.320 -0.028 0.000 0.290 145 A C -1.675 175.933 177.584 0.041 0.000 1.136 145 A CA -0.766 51.291 52.037 0.033 0.000 0.710 145 A CB 2.161 21.185 19.000 0.039 0.000 1.303 145 A HN 1.141 nan 8.150 nan 0.000 0.413 146 V N 0.271 120.219 119.914 0.056 0.000 3.048 146 V HA 0.675 4.778 4.120 -0.028 0.000 0.303 146 V C -1.466 174.679 176.094 0.086 0.000 1.214 146 V CA -0.267 62.074 62.300 0.070 0.000 0.984 146 V CB 2.048 33.919 31.823 0.079 0.000 1.054 146 V HN 1.227 nan 8.190 nan 0.000 0.430 147 E N 4.080 124.336 120.200 0.093 0.000 2.336 147 E HA 0.708 5.041 4.350 -0.028 0.000 0.267 147 E C -1.613 175.080 176.600 0.155 0.000 0.906 147 E CA -0.879 55.584 56.400 0.105 0.000 0.781 147 E CB 2.719 32.462 29.700 0.071 0.000 1.261 147 E HN 0.831 nan 8.360 nan 0.000 0.436 148 H N 0.206 119.298 119.070 0.036 0.000 2.947 148 H HA 0.292 4.832 4.556 -0.026 0.000 0.354 148 H C -1.553 173.790 175.328 0.025 0.000 1.085 148 H CA -0.425 55.642 56.048 0.032 0.000 1.253 148 H CB 1.996 31.781 29.762 0.039 0.000 1.757 148 H HN 0.650 nan 8.280 nan 0.000 0.523 149 T N 2.792 117.111 114.554 -0.391 0.000 2.753 149 T HA 0.409 4.742 4.350 -0.028 0.000 0.297 149 T C -0.118 174.387 174.700 -0.325 0.000 0.981 149 T CA -0.866 61.092 62.100 -0.237 0.000 0.956 149 T CB 0.478 69.251 68.868 -0.159 0.000 0.936 149 T HN 0.340 nan 8.240 nan 0.000 0.463 150 V N 4.287 124.162 119.914 -0.066 0.000 2.599 150 V HA 0.056 4.159 4.120 -0.028 0.000 0.300 150 V C 1.265 177.357 176.094 -0.003 0.000 1.034 150 V CA 0.272 62.596 62.300 0.039 0.000 1.115 150 V CB 0.068 31.948 31.823 0.095 0.000 0.934 150 V HN 0.983 nan 8.190 nan 0.000 0.485 151 E N 2.939 123.154 120.200 0.026 0.000 2.175 151 E HA 0.056 4.389 4.350 -0.028 0.000 0.195 151 E C 1.560 178.176 176.600 0.026 0.000 0.934 151 E CA 0.330 56.737 56.400 0.012 0.000 0.870 151 E CB 0.532 30.240 29.700 0.012 0.000 0.838 151 E HN 0.675 nan 8.360 nan 0.000 0.474 152 K N -0.636 119.792 120.400 0.046 0.000 2.735 152 K HA 0.302 4.605 4.320 -0.028 0.000 0.197 152 K C -0.614 176.013 176.600 0.045 0.000 1.468 152 K CA 0.029 56.338 56.287 0.037 0.000 1.109 152 K CB 1.274 33.791 32.500 0.029 0.000 1.732 152 K HN -0.058 nan 8.250 nan 0.000 0.541 153 L N 1.184 122.443 121.223 0.060 0.000 2.580 153 L HA 0.542 4.866 4.340 -0.028 0.000 0.266 153 L C -1.418 175.493 176.870 0.068 0.000 0.955 153 L CA -0.659 54.214 54.840 0.054 0.000 0.886 153 L CB 1.945 44.022 42.059 0.029 0.000 1.263 153 L HN 0.293 nan 8.230 nan 0.000 0.406 154 G N 1.985 110.831 108.800 0.077 0.000 2.642 154 G HA2 0.638 4.581 3.960 -0.028 0.000 0.293 154 G HA3 0.638 4.581 3.960 -0.028 0.000 0.293 154 G C -2.017 172.842 174.900 -0.069 0.000 1.341 154 G CA -0.579 44.518 45.100 -0.005 0.000 0.916 154 G HN 0.643 nan 8.290 nan 0.000 0.474 155 C N 0.513 119.677 119.300 -0.226 0.000 2.535 155 C HA 0.862 5.305 4.460 -0.028 0.000 0.319 155 C C 0.170 175.104 174.990 -0.094 0.000 1.171 155 C CA -0.025 58.945 59.018 -0.079 0.000 1.394 155 C CB 0.191 27.913 27.740 -0.031 0.000 1.990 155 C HN 1.213 nan 8.230 nan 0.000 0.466 156 A N 4.828 127.679 122.820 0.052 0.000 2.317 156 A HA 0.899 5.202 4.320 -0.028 0.000 0.327 156 A C -1.156 176.566 177.584 0.230 0.000 1.178 156 A CA -0.377 51.722 52.037 0.104 0.000 0.817 156 A CB 0.798 19.860 19.000 0.104 0.000 1.189 156 A HN 1.387 nan 8.150 nan 0.000 0.489 157 F N 1.656 121.629 119.950 0.038 0.000 2.596 157 F HA 0.692 5.200 4.527 -0.031 0.000 0.311 157 F C -0.459 175.373 175.800 0.054 0.000 1.116 157 F CA -0.198 57.839 58.000 0.063 0.000 0.957 157 F CB 1.718 40.713 39.000 -0.008 0.000 1.250 157 F HN 0.880 nan 8.300 nan 0.000 0.444 158 A N 4.014 126.419 122.820 -0.691 0.000 2.455 158 A HA 0.995 5.298 4.320 -0.028 0.000 0.300 158 A C -1.695 175.474 177.584 -0.691 0.000 1.040 158 A CA -0.055 51.671 52.037 -0.519 0.000 0.697 158 A CB 1.346 20.238 19.000 -0.179 0.000 1.265 158 A HN 1.763 nan 8.150 nan 0.000 0.407 159 A N 0.484 123.037 122.820 -0.444 0.000 2.594 159 A HA 0.948 5.251 4.320 -0.028 0.000 0.291 159 A C -0.579 176.980 177.584 -0.041 0.000 1.105 159 A CA -0.043 51.864 52.037 -0.215 0.000 0.694 159 A CB 1.352 20.253 19.000 -0.164 0.000 1.291 159 A HN 2.486 nan 8.150 nan 0.000 0.410 160 A N 0.380 123.216 122.820 0.026 0.000 2.340 160 A HA 0.748 5.051 4.320 -0.028 0.000 0.297 160 A C -0.036 177.596 177.584 0.079 0.000 1.195 160 A CA 0.212 52.275 52.037 0.043 0.000 0.769 160 A CB 0.415 19.436 19.000 0.035 0.000 1.163 160 A HN 2.272 nan 8.150 nan 0.000 0.472 161 A N 3.409 126.278 122.820 0.082 0.000 2.274 161 A HA 0.676 4.979 4.320 -0.028 0.000 0.309 161 A C -0.278 177.375 177.584 0.115 0.000 1.226 161 A CA -0.376 51.722 52.037 0.103 0.000 0.853 161 A CB 0.215 19.262 19.000 0.079 0.000 1.146 161 A HN 0.819 nan 8.150 nan 0.000 0.518 162 L N 3.024 124.330 121.223 0.138 0.000 2.275 162 L HA 0.470 4.793 4.340 -0.028 0.000 0.288 162 L C 0.045 177.064 176.870 0.250 0.000 1.046 162 L CA -0.337 54.572 54.840 0.115 0.000 0.805 162 L CB 0.850 42.941 42.059 0.054 0.000 1.193 162 L HN 0.885 nan 8.230 nan 0.000 0.426 163 W N 2.461 123.662 121.300 -0.166 0.000 3.305 163 W HA 0.412 5.046 4.660 -0.044 0.000 0.398 163 W C -1.629 174.651 176.519 -0.399 0.000 1.077 163 W CA -0.579 56.660 57.345 -0.175 0.000 1.137 163 W CB 1.948 31.426 29.460 0.029 0.000 1.501 163 W HN 0.159 nan 8.180 nan 0.000 0.612 164 Y N 2.216 122.203 120.300 -0.522 0.000 2.485 164 Y HA 0.315 4.851 4.550 -0.022 0.000 0.345 164 Y C 0.668 176.494 175.900 -0.124 0.000 0.998 164 Y CA -0.902 56.967 58.100 -0.386 0.000 1.059 164 Y CB 1.700 39.782 38.460 -0.629 0.000 1.234 164 Y HN -0.042 nan 8.280 nan 0.000 0.461 165 K N 0.000 120.444 120.400 0.073 0.000 2.780 165 K HA 0.000 4.303 4.320 -0.028 0.000 0.191 165 K CA 0.000 56.330 56.287 0.072 0.000 0.838 165 K CB 0.000 32.527 32.500 0.045 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543