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 3in7_1_A DATA FIRST_RESID 55 DATA SEQUENCE MKPHPWFFGK IPRAKAEEML SKQRHDGAFL IRESESAPGD FSLSVKFGND DATA SEQUENCE VQHFKVLRDG AGKYFLWVVK FNSLNELVDY HRSTSVSRNQ QIFLRDIEQ 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 55 M HA 0.000 nan 4.480 nan 0.000 0.227 55 M C 0.000 176.240 176.300 -0.100 0.000 1.140 55 M CA 0.000 55.253 55.300 -0.078 0.000 0.988 55 M CB 0.000 32.538 32.600 -0.103 0.000 1.302 56 K N 2.120 122.446 120.400 -0.123 0.000 2.208 56 K HA 0.703 4.860 4.320 -0.270 0.000 0.247 56 K C -2.432 174.027 176.600 -0.234 0.000 0.953 56 K CA -1.523 54.683 56.287 -0.135 0.000 0.837 56 K CB 1.798 34.245 32.500 -0.088 0.000 1.131 56 K HN 0.441 nan 8.250 nan 0.000 0.431 57 P HA 0.064 nan 4.420 nan 0.000 0.272 57 P C -0.867 176.218 177.300 -0.360 0.000 1.223 57 P CA -0.179 62.720 63.100 -0.335 0.000 0.784 57 P CB 0.482 32.037 31.700 -0.242 0.000 0.923 58 H N 2.952 121.786 119.070 -0.394 0.000 2.929 58 H HA 0.041 4.437 4.556 -0.267 0.000 0.317 58 H C -1.149 173.869 175.328 -0.518 0.000 1.031 58 H CA -1.194 54.493 56.048 -0.603 0.000 1.466 58 H CB 0.104 29.083 29.762 -1.305 0.000 1.482 58 H HN 0.352 nan 8.280 nan 0.000 0.561 59 P HA -0.053 nan 4.420 nan 0.000 0.247 59 P C 0.873 178.198 177.300 0.041 0.000 1.225 59 P CA 0.606 63.667 63.100 -0.065 0.000 0.768 59 P CB 0.005 31.730 31.700 0.041 0.000 1.020 60 W N -2.574 118.739 121.300 0.022 0.000 3.103 60 W HA 0.339 4.791 4.660 -0.346 0.000 0.325 60 W C -0.456 176.188 176.519 0.209 0.000 1.170 60 W CA -0.625 56.699 57.345 -0.034 0.000 1.712 60 W CB -0.700 28.511 29.460 -0.415 0.000 1.068 60 W HN -0.232 nan 8.180 nan 0.000 0.592 61 F N 1.869 121.830 119.950 0.019 0.000 2.390 61 F HA 0.336 4.706 4.527 -0.262 0.000 0.361 61 F C -0.060 175.747 175.800 0.011 0.000 1.124 61 F CA -0.909 57.151 58.000 0.099 0.000 1.149 61 F CB 0.528 39.437 39.000 -0.151 0.000 1.160 61 F HN -0.292 nan 8.300 nan 0.000 0.501 62 F N 3.636 123.391 119.950 -0.326 0.000 2.678 62 F HA 0.339 4.720 4.527 -0.242 0.000 0.305 62 F C 1.405 177.039 175.800 -0.276 0.000 1.090 62 F CA 0.425 58.301 58.000 -0.207 0.000 1.272 62 F CB -0.149 38.783 39.000 -0.112 0.000 1.060 62 F HN 0.742 nan 8.300 nan 0.000 0.576 63 G N 0.827 109.316 108.800 -0.519 0.000 2.547 63 G HA2 -0.369 3.429 3.960 -0.270 0.000 0.271 63 G HA3 -0.369 3.429 3.960 -0.270 0.000 0.271 63 G C 0.376 175.215 174.900 -0.100 0.000 1.209 63 G CA -0.204 44.752 45.100 -0.240 0.000 0.959 63 G HN 0.214 nan 8.290 nan 0.000 0.563 64 K N 1.430 121.827 120.400 -0.004 0.000 2.502 64 K HA 0.403 4.561 4.320 -0.270 0.000 0.244 64 K C 0.589 177.195 176.600 0.009 0.000 1.249 64 K CA -0.119 56.166 56.287 -0.003 0.000 1.193 64 K CB -0.947 31.558 32.500 0.008 0.000 1.674 64 K HN 0.532 nan 8.250 nan 0.000 0.302 65 I N -1.006 119.572 120.570 0.012 0.000 2.437 65 I HA 0.523 4.531 4.170 -0.270 0.000 0.298 65 I C -2.550 173.564 176.117 -0.005 0.000 0.984 65 I CA -3.003 58.310 61.300 0.022 0.000 1.214 65 I CB 1.186 39.218 38.000 0.055 0.000 1.365 65 I HN 0.087 nan 8.210 nan 0.000 0.469 66 P HA 0.143 nan 4.420 nan 0.000 0.269 66 P C 0.330 177.609 177.300 -0.034 0.000 1.215 66 P CA -0.406 62.679 63.100 -0.025 0.000 0.780 66 P CB 0.694 32.382 31.700 -0.020 0.000 0.898 67 R N 2.551 123.014 120.500 -0.063 0.000 2.091 67 R HA -0.215 3.963 4.340 -0.270 0.000 0.238 67 R C 1.752 178.024 176.300 -0.047 0.000 1.136 67 R CA 2.102 58.141 56.100 -0.102 0.000 0.959 67 R CB -0.839 29.332 30.300 -0.216 0.000 0.856 67 R HN 0.552 nan 8.270 nan 0.000 0.437 68 A N 0.660 123.456 122.820 -0.040 0.000 1.930 68 A HA -0.138 4.019 4.320 -0.270 0.000 0.217 68 A C 2.005 179.588 177.584 -0.001 0.000 1.175 68 A CA 1.475 53.505 52.037 -0.012 0.000 0.627 68 A CB -0.238 18.752 19.000 -0.017 0.000 0.815 68 A HN 0.212 nan 8.150 nan 0.000 0.443 69 K N -0.023 120.371 120.400 -0.010 0.000 2.097 69 K HA 0.115 4.273 4.320 -0.270 0.000 0.205 69 K C 2.088 178.667 176.600 -0.034 0.000 1.050 69 K CA 1.236 57.515 56.287 -0.013 0.000 0.938 69 K CB -0.452 32.044 32.500 -0.008 0.000 0.718 69 K HN 0.403 nan 8.250 nan 0.000 0.442 70 A N 0.846 123.645 122.820 -0.034 0.000 1.930 70 A HA -0.168 3.989 4.320 -0.270 0.000 0.217 70 A C 1.880 179.455 177.584 -0.015 0.000 1.175 70 A CA 1.563 53.563 52.037 -0.063 0.000 0.627 70 A CB -0.365 18.634 19.000 -0.001 0.000 0.815 70 A HN 0.352 nan 8.150 nan 0.000 0.443 71 E N -0.568 119.665 120.200 0.055 0.000 2.072 71 E HA -0.204 3.984 4.350 -0.270 0.000 0.191 71 E C 2.043 178.651 176.600 0.013 0.000 0.985 71 E CA 1.093 57.529 56.400 0.060 0.000 0.801 71 E CB -0.180 29.584 29.700 0.107 0.000 0.750 71 E HN 0.794 nan 8.360 nan 0.000 0.452 72 E N 0.992 121.195 120.200 0.004 0.000 2.058 72 E HA -0.237 3.951 4.350 -0.270 0.000 0.194 72 E C 2.280 178.872 176.600 -0.013 0.000 0.997 72 E CA 1.792 58.190 56.400 -0.003 0.000 0.801 72 E CB -0.059 29.640 29.700 -0.003 0.000 0.746 72 E HN 0.305 nan 8.360 nan 0.000 0.450 73 M N -0.896 118.684 119.600 -0.033 0.000 2.334 73 M HA 0.030 4.348 4.480 -0.270 0.000 0.266 73 M C 1.937 178.212 176.300 -0.042 0.000 1.082 73 M CA 1.099 56.374 55.300 -0.041 0.000 1.141 73 M CB -0.140 32.420 32.600 -0.066 0.000 1.380 73 M HN 0.004 nan 8.290 nan 0.000 0.440 74 L N 1.314 122.506 121.223 -0.052 0.000 2.217 74 L HA -0.058 4.120 4.340 -0.270 0.000 0.211 74 L C 2.886 179.752 176.870 -0.007 0.000 1.107 74 L CA 1.216 56.037 54.840 -0.031 0.000 0.783 74 L CB -0.512 41.525 42.059 -0.036 0.000 0.919 74 L HN 0.575 nan 8.230 nan 0.000 0.442 75 S N -0.681 115.014 115.700 -0.008 0.000 2.447 75 S HA -0.143 4.165 4.470 -0.270 0.000 0.233 75 S C 1.805 176.400 174.600 -0.009 0.000 1.006 75 S CA 0.633 58.830 58.200 -0.006 0.000 0.957 75 S CB -0.180 63.018 63.200 -0.004 0.000 0.773 75 S HN 0.387 nan 8.310 nan 0.000 0.507 76 K N 0.503 120.899 120.400 -0.006 0.000 2.365 76 K HA 0.171 4.328 4.320 -0.270 0.000 0.197 76 K C 0.605 177.205 176.600 -0.001 0.000 1.042 76 K CA 0.199 56.483 56.287 -0.004 0.000 0.987 76 K CB 0.070 32.571 32.500 0.001 0.000 0.779 76 K HN 0.395 nan 8.250 nan 0.000 0.484 77 Q N 0.801 120.606 119.800 0.008 0.000 2.392 77 Q HA 0.039 4.217 4.340 -0.270 0.000 0.262 77 Q C 0.819 176.816 176.000 -0.005 0.000 1.003 77 Q CA 0.500 56.319 55.803 0.028 0.000 0.888 77 Q CB 0.846 29.619 28.738 0.058 0.000 1.260 77 Q HN 0.150 nan 8.270 nan 0.000 0.435 78 R N 1.251 121.732 120.500 -0.032 0.000 2.280 78 R HA 0.068 4.246 4.340 -0.270 0.000 0.195 78 R C -0.076 176.027 176.300 -0.328 0.000 0.935 78 R CA 0.394 56.380 56.100 -0.191 0.000 1.033 78 R CB 0.263 30.397 30.300 -0.276 0.000 0.964 78 R HN 0.555 nan 8.270 nan 0.000 0.489 79 H N -0.003 119.086 119.070 0.032 0.000 2.572 79 H HA 0.212 4.602 4.556 -0.278 0.000 0.359 79 H C -0.814 174.551 175.328 0.062 0.000 1.134 79 H CA -0.873 55.202 56.048 0.045 0.000 1.187 79 H CB 1.383 31.187 29.762 0.070 0.000 1.597 79 H HN -0.196 nan 8.280 nan 0.000 0.524 80 D N 1.468 121.975 120.400 0.178 0.000 2.417 80 D HA 0.263 4.741 4.640 -0.270 0.000 0.250 80 D C 1.334 177.793 176.300 0.266 0.000 1.166 80 D CA 1.513 55.618 54.000 0.175 0.000 0.881 80 D CB 1.093 41.961 40.800 0.114 0.000 1.164 80 D HN 0.942 nan 8.370 nan 0.000 0.467 81 G N 1.467 110.429 108.800 0.270 0.000 2.218 81 G HA2 -0.170 3.628 3.960 -0.270 0.000 0.216 81 G HA3 -0.170 3.628 3.960 -0.270 0.000 0.216 81 G C 0.499 175.560 174.900 0.269 0.000 0.994 81 G CA 0.040 45.275 45.100 0.226 0.000 0.637 81 G HN 0.833 nan 8.290 nan 0.000 0.505 82 A N 0.515 123.493 122.820 0.263 0.000 2.524 82 A HA 0.634 4.792 4.320 -0.270 0.000 0.250 82 A C 0.132 177.892 177.584 0.293 0.000 1.078 82 A CA 1.038 53.235 52.037 0.267 0.000 0.761 82 A CB -0.422 18.687 19.000 0.180 0.000 1.012 82 A HN 1.808 nan 8.150 nan 0.000 0.500 83 F N 1.137 121.120 119.950 0.055 0.000 2.790 83 F HA 0.848 5.417 4.527 0.071 0.000 0.337 83 F C -1.115 174.726 175.800 0.069 0.000 1.163 83 F CA -1.480 56.535 58.000 0.024 0.000 0.997 83 F CB 1.343 40.327 39.000 -0.026 0.000 1.437 83 F HN 0.664 nan 8.300 nan 0.000 0.512 84 L N 0.250 121.413 121.223 -0.100 0.000 2.653 84 L HA 0.675 4.853 4.340 -0.270 0.000 0.257 84 L C -2.116 174.861 176.870 0.179 0.000 0.969 84 L CA -0.946 53.846 54.840 -0.081 0.000 0.869 84 L CB 1.841 43.740 42.059 -0.266 0.000 1.439 84 L HN 0.658 nan 8.230 nan 0.000 0.414 85 I N 2.089 122.843 120.570 0.307 0.000 2.404 85 I HA 0.637 4.644 4.170 -0.270 0.000 0.293 85 I C -0.209 175.994 176.117 0.144 0.000 0.992 85 I CA -0.297 61.189 61.300 0.310 0.000 1.149 85 I CB 1.767 40.066 38.000 0.498 0.000 1.315 85 I HN 0.927 nan 8.210 nan 0.000 0.446 86 R N 3.943 124.520 120.500 0.128 0.000 2.867 86 R HA 0.653 4.831 4.340 -0.270 0.000 0.268 86 R C -1.006 175.346 176.300 0.087 0.000 1.014 86 R CA -0.952 55.154 56.100 0.010 0.000 0.946 86 R CB 1.867 32.177 30.300 0.016 0.000 1.208 86 R HN 0.402 nan 8.270 nan 0.000 0.477 87 E N 1.219 121.407 120.200 -0.019 0.000 2.130 87 E HA 0.094 4.282 4.350 -0.270 0.000 0.284 87 E C -0.669 175.880 176.600 -0.085 0.000 1.018 87 E CA -0.438 55.905 56.400 -0.095 0.000 0.817 87 E CB 1.690 31.329 29.700 -0.103 0.000 1.078 87 E HN 0.442 nan 8.360 nan 0.000 0.396 88 S N 2.686 118.324 115.700 -0.103 0.000 2.537 88 S HA -0.045 4.263 4.470 -0.270 0.000 0.286 88 S C 0.889 175.442 174.600 -0.079 0.000 1.299 88 S CA 0.070 58.225 58.200 -0.074 0.000 1.067 88 S CB 0.414 63.573 63.200 -0.068 0.000 0.864 88 S HN 0.475 nan 8.310 nan 0.000 0.494 89 E N 2.422 122.585 120.200 -0.062 0.000 2.166 89 E HA -0.052 4.136 4.350 -0.270 0.000 0.192 89 E C 2.122 178.690 176.600 -0.052 0.000 0.967 89 E CA 0.897 57.265 56.400 -0.053 0.000 0.840 89 E CB -0.077 29.596 29.700 -0.044 0.000 0.795 89 E HN 0.842 nan 8.360 nan 0.000 0.470 90 S N 0.840 116.506 115.700 -0.056 0.000 2.423 90 S HA 0.028 4.335 4.470 -0.270 0.000 0.231 90 S C 1.147 175.717 174.600 -0.051 0.000 1.014 90 S CA 0.552 58.720 58.200 -0.053 0.000 0.965 90 S CB 0.183 63.347 63.200 -0.061 0.000 0.785 90 S HN 0.157 nan 8.310 nan 0.000 0.495 91 A N 2.084 124.870 122.820 -0.057 0.000 2.893 91 A HA 0.674 4.832 4.320 -0.270 0.000 0.333 91 A C -3.108 174.432 177.584 -0.073 0.000 1.152 91 A CA -1.648 50.354 52.037 -0.058 0.000 0.782 91 A CB 0.559 19.526 19.000 -0.056 0.000 1.108 91 A HN 0.218 nan 8.150 nan 0.000 0.469 92 P HA 0.306 nan 4.420 nan 0.000 0.264 92 P C 1.228 178.475 177.300 -0.089 0.000 1.193 92 P CA 2.090 65.145 63.100 -0.075 0.000 0.763 92 P CB 0.906 32.576 31.700 -0.050 0.000 0.810 93 G N 2.073 110.793 108.800 -0.134 0.000 2.254 93 G HA2 -0.161 3.637 3.960 -0.270 0.000 0.225 93 G HA3 -0.161 3.637 3.960 -0.270 0.000 0.225 93 G C 0.006 174.748 174.900 -0.262 0.000 1.003 93 G CA -0.316 44.695 45.100 -0.148 0.000 0.622 93 G HN 0.512 nan 8.290 nan 0.000 0.507 94 D N -0.076 120.169 120.400 -0.257 0.000 2.387 94 D HA 0.683 5.161 4.640 -0.270 0.000 0.255 94 D C -0.143 175.895 176.300 -0.437 0.000 1.081 94 D CA -0.029 53.825 54.000 -0.243 0.000 0.994 94 D CB 0.984 41.737 40.800 -0.077 0.000 1.127 94 D HN 0.095 nan 8.370 nan 0.000 0.513 95 F N -0.230 119.794 119.950 0.122 0.000 2.523 95 F HA 0.423 4.781 4.527 -0.282 0.000 0.329 95 F C 0.563 176.417 175.800 0.090 0.000 1.061 95 F CA -0.520 57.564 58.000 0.140 0.000 0.967 95 F CB 1.723 40.865 39.000 0.236 0.000 1.218 95 F HN -0.028 nan 8.300 nan 0.000 0.480 96 S N 1.635 117.504 115.700 0.281 0.000 2.549 96 S HA 0.631 4.939 4.470 -0.270 0.000 0.280 96 S C -1.735 172.992 174.600 0.213 0.000 1.109 96 S CA -0.567 57.747 58.200 0.190 0.000 0.905 96 S CB 2.102 65.372 63.200 0.117 0.000 1.081 96 S HN 0.496 nan 8.310 nan 0.000 0.477 97 L N 2.564 123.911 121.223 0.207 0.000 2.296 97 L HA 0.723 4.900 4.340 -0.270 0.000 0.286 97 L C -0.770 176.255 176.870 0.259 0.000 1.023 97 L CA 0.218 55.176 54.840 0.197 0.000 0.812 97 L CB 1.400 43.497 42.059 0.064 0.000 1.223 97 L HN 0.580 nan 8.230 nan 0.000 0.421 98 S N 4.080 119.905 115.700 0.209 0.000 2.478 98 S HA 0.833 5.141 4.470 -0.270 0.000 0.312 98 S C -0.940 173.720 174.600 0.101 0.000 1.094 98 S CA -0.593 57.670 58.200 0.104 0.000 1.081 98 S CB 1.635 64.898 63.200 0.105 0.000 1.007 98 S HN 0.450 nan 8.310 nan 0.000 0.475 99 V N 2.842 122.795 119.914 0.065 0.000 2.789 99 V HA 0.523 4.481 4.120 -0.270 0.000 0.311 99 V C -0.174 175.978 176.094 0.096 0.000 1.073 99 V CA -1.043 61.335 62.300 0.130 0.000 0.921 99 V CB 1.976 33.888 31.823 0.148 0.000 1.009 99 V HN 0.757 nan 8.190 nan 0.000 0.426 100 K N 2.980 123.457 120.400 0.129 0.000 2.201 100 K HA 0.579 4.737 4.320 -0.270 0.000 0.278 100 K C -1.907 174.825 176.600 0.220 0.000 1.027 100 K CA -0.315 56.043 56.287 0.119 0.000 0.909 100 K CB 0.997 33.547 32.500 0.084 0.000 1.062 100 K HN 0.665 nan 8.250 nan 0.000 0.465 101 F N 3.833 123.795 119.950 0.020 0.000 2.689 101 F HA 0.301 4.658 4.527 -0.284 0.000 0.332 101 F C 0.269 176.076 175.800 0.012 0.000 1.209 101 F CA 0.648 58.661 58.000 0.022 0.000 1.028 101 F CB 1.201 40.214 39.000 0.021 0.000 1.291 101 F HN 0.911 nan 8.300 nan 0.000 0.500 102 G N 5.041 113.498 108.800 -0.571 0.000 2.583 102 G HA2 -0.377 3.420 3.960 -0.270 0.000 0.292 102 G HA3 -0.377 3.420 3.960 -0.270 0.000 0.292 102 G C 0.463 175.269 174.900 -0.156 0.000 1.203 102 G CA 0.463 45.330 45.100 -0.388 0.000 0.987 102 G HN 0.660 nan 8.290 nan 0.000 0.554 103 N N 2.435 121.081 118.700 -0.090 0.000 2.270 103 N HA 0.222 4.800 4.740 -0.270 0.000 0.198 103 N C -0.231 175.272 175.510 -0.011 0.000 1.117 103 N CA 0.841 53.865 53.050 -0.044 0.000 0.845 103 N CB 0.305 38.771 38.487 -0.035 0.000 0.980 103 N HN 0.542 nan 8.380 nan 0.000 0.486 104 D N -0.929 119.477 120.400 0.009 0.000 2.374 104 D HA 0.421 4.899 4.640 -0.270 0.000 0.239 104 D C -0.671 175.648 176.300 0.032 0.000 0.991 104 D CA -0.430 53.589 54.000 0.031 0.000 0.960 104 D CB 2.579 43.413 40.800 0.056 0.000 1.284 104 D HN -0.323 nan 8.370 nan 0.000 0.512 105 V N 1.790 121.702 119.914 -0.003 0.000 2.409 105 V HA 0.280 4.237 4.120 -0.270 0.000 0.290 105 V C -0.498 175.473 176.094 -0.206 0.000 1.017 105 V CA -0.693 61.559 62.300 -0.081 0.000 0.841 105 V CB 1.256 33.021 31.823 -0.096 0.000 1.003 105 V HN 0.405 nan 8.190 nan 0.000 0.426 106 Q N 3.880 123.579 119.800 -0.167 0.000 2.259 106 Q HA 0.502 4.680 4.340 -0.270 0.000 0.246 106 Q C -0.879 174.898 176.000 -0.371 0.000 0.920 106 Q CA -0.515 55.166 55.803 -0.203 0.000 0.895 106 Q CB 1.451 30.161 28.738 -0.047 0.000 1.220 106 Q HN 0.666 nan 8.270 nan 0.000 0.439 107 H N 1.647 120.637 119.070 -0.133 0.000 2.538 107 H HA 0.423 4.816 4.556 -0.271 0.000 0.353 107 H C -1.131 174.030 175.328 -0.278 0.000 1.109 107 H CA -0.346 55.659 56.048 -0.071 0.000 1.192 107 H CB 0.893 30.620 29.762 -0.059 0.000 1.555 107 H HN 0.459 nan 8.280 nan 0.000 0.518 108 F N 1.070 121.038 119.950 0.031 0.000 2.551 108 F HA 0.328 4.685 4.527 -0.283 0.000 0.316 108 F C 0.449 176.201 175.800 -0.079 0.000 1.089 108 F CA -0.891 57.055 58.000 -0.090 0.000 0.915 108 F CB 1.827 40.722 39.000 -0.175 0.000 1.186 108 F HN 0.154 nan 8.300 nan 0.000 0.456 109 K N 1.755 122.171 120.400 0.026 0.000 2.205 109 K HA 0.505 4.663 4.320 -0.270 0.000 0.279 109 K C -0.943 175.631 176.600 -0.044 0.000 1.027 109 K CA -0.638 55.639 56.287 -0.016 0.000 0.932 109 K CB 1.614 34.062 32.500 -0.086 0.000 1.032 109 K HN 0.327 nan 8.250 nan 0.000 0.466 110 V N 5.860 125.788 119.914 0.025 0.000 2.339 110 V HA 0.130 4.087 4.120 -0.270 0.000 0.261 110 V C 0.153 176.207 176.094 -0.066 0.000 1.058 110 V CA -0.509 61.812 62.300 0.035 0.000 0.897 110 V CB -0.172 31.790 31.823 0.231 0.000 1.052 110 V HN 0.576 nan 8.190 nan 0.000 0.480 111 L N 6.130 127.138 121.223 -0.358 0.000 2.417 111 L HA 0.542 4.720 4.340 -0.270 0.000 0.268 111 L C 0.461 176.956 176.870 -0.626 0.000 1.158 111 L CA -0.270 54.188 54.840 -0.636 0.000 0.819 111 L CB 0.430 41.793 42.059 -1.161 0.000 1.112 111 L HN 0.474 nan 8.230 nan 0.000 0.458 112 R N 1.214 121.525 120.500 -0.315 0.000 2.803 112 R HA 0.479 4.657 4.340 -0.270 0.000 0.276 112 R C -1.075 175.325 176.300 0.166 0.000 0.978 112 R CA -0.924 55.134 56.100 -0.070 0.000 0.939 112 R CB 1.820 32.055 30.300 -0.108 0.000 1.179 112 R HN 0.694 nan 8.270 nan 0.000 0.472 113 D N -1.373 119.172 120.400 0.241 0.000 2.621 113 D HA 0.284 4.761 4.640 -0.270 0.000 0.255 113 D C 1.026 177.367 176.300 0.069 0.000 1.122 113 D CA -0.698 53.416 54.000 0.189 0.000 1.096 113 D CB 0.030 40.925 40.800 0.159 0.000 1.282 113 D HN 0.415 nan 8.370 nan 0.000 0.619 114 G N -1.242 107.584 108.800 0.044 0.000 2.598 114 G HA2 0.095 3.893 3.960 -0.270 0.000 0.215 114 G HA3 0.095 3.893 3.960 -0.270 0.000 0.215 114 G C 1.102 176.010 174.900 0.013 0.000 1.131 114 G CA 0.637 45.750 45.100 0.022 0.000 0.785 114 G HN 0.617 nan 8.290 nan 0.000 0.539 115 A N -0.388 122.439 122.820 0.013 0.000 2.251 115 A HA 0.485 4.643 4.320 -0.270 0.000 0.209 115 A C 1.997 179.588 177.584 0.012 0.000 1.187 115 A CA 1.177 53.219 52.037 0.009 0.000 0.823 115 A CB -0.312 18.688 19.000 -0.000 0.000 0.846 115 A HN 1.443 nan 8.150 nan 0.000 0.486 116 G N -0.307 108.491 108.800 -0.004 0.000 2.143 116 G HA2 -0.242 3.556 3.960 -0.270 0.000 0.248 116 G HA3 -0.242 3.556 3.960 -0.270 0.000 0.248 116 G C 0.143 174.986 174.900 -0.094 0.000 0.991 116 G CA 0.446 45.513 45.100 -0.055 0.000 0.689 116 G HN 0.417 nan 8.290 nan 0.000 0.522 117 K N -0.526 119.876 120.400 0.002 0.000 2.168 117 K HA 0.521 4.678 4.320 -0.270 0.000 0.258 117 K C -0.222 176.449 176.600 0.119 0.000 1.010 117 K CA -0.253 56.102 56.287 0.114 0.000 0.929 117 K CB 0.535 33.103 32.500 0.113 0.000 0.998 117 K HN 0.241 nan 8.250 nan 0.000 0.479 118 Y N 0.886 121.376 120.300 0.317 0.000 2.377 118 Y HA 0.445 4.835 4.550 -0.266 0.000 0.339 118 Y C -0.011 176.206 175.900 0.529 0.000 1.011 118 Y CA -0.781 57.515 58.100 0.327 0.000 1.093 118 Y CB 1.149 39.740 38.460 0.219 0.000 1.201 118 Y HN 0.525 nan 8.280 nan 0.000 0.455 119 F N -0.323 119.813 119.950 0.309 0.000 2.713 119 F HA 0.621 4.989 4.527 -0.266 0.000 0.311 119 F C -1.281 174.591 175.800 0.120 0.000 1.141 119 F CA -1.146 57.010 58.000 0.260 0.000 0.939 119 F CB 1.055 40.127 39.000 0.120 0.000 1.325 119 F HN 0.288 nan 8.300 nan 0.000 0.453 120 L N -0.742 120.598 121.223 0.194 0.000 2.526 120 L HA 0.327 4.505 4.340 -0.270 0.000 0.210 120 L C 0.610 177.258 176.870 -0.370 0.000 1.048 120 L CA 0.322 55.010 54.840 -0.254 0.000 0.852 120 L CB 0.271 42.090 42.059 -0.399 0.000 1.128 120 L HN 0.793 nan 8.230 nan 0.000 0.482 121 W N -1.726 119.799 121.300 0.376 0.000 4.456 121 W HA 0.264 4.762 4.660 -0.271 0.000 0.177 121 W C 1.701 178.398 176.519 0.297 0.000 3.318 121 W CA -0.033 57.497 57.345 0.310 0.000 1.450 121 W CB -0.018 29.574 29.460 0.220 0.000 2.047 121 W HN -0.468 nan 8.180 nan 0.000 0.394 122 V N 0.005 120.168 119.914 0.416 0.000 2.911 122 V HA 0.103 4.060 4.120 -0.270 0.000 0.237 122 V C 0.496 176.547 176.094 -0.072 0.000 1.156 122 V CA -0.027 62.343 62.300 0.117 0.000 1.180 122 V CB -0.417 31.458 31.823 0.087 0.000 0.932 122 V HN -0.093 nan 8.190 nan 0.000 0.483 123 V N 2.511 122.389 119.914 -0.060 0.000 2.540 123 V HA 0.089 4.047 4.120 -0.270 0.000 0.297 123 V C 0.145 175.889 176.094 -0.584 0.000 1.024 123 V CA 0.220 62.304 62.300 -0.359 0.000 1.105 123 V CB 0.262 31.802 31.823 -0.471 0.000 0.938 123 V HN 0.334 nan 8.190 nan 0.000 0.482 124 K N 4.453 124.466 120.400 -0.644 0.000 2.130 124 K HA 0.674 4.832 4.320 -0.270 0.000 0.268 124 K C -0.898 175.263 176.600 -0.731 0.000 0.983 124 K CA -0.001 55.978 56.287 -0.513 0.000 0.893 124 K CB 1.047 33.354 32.500 -0.322 0.000 1.066 124 K HN 0.447 nan 8.250 nan 0.000 0.450 125 F N 0.905 120.908 119.950 0.090 0.000 2.546 125 F HA 0.328 4.702 4.527 -0.255 0.000 0.320 125 F C 1.138 177.041 175.800 0.173 0.000 1.076 125 F CA -0.935 57.113 58.000 0.079 0.000 0.928 125 F CB 1.607 40.641 39.000 0.057 0.000 1.189 125 F HN 0.445 nan 8.300 nan 0.000 0.465 126 N N 0.048 118.932 118.700 0.308 0.000 2.457 126 N HA -0.017 4.561 4.740 -0.270 0.000 0.180 126 N C -0.213 175.478 175.510 0.302 0.000 1.050 126 N CA 0.515 53.720 53.050 0.259 0.000 0.906 126 N CB 0.159 38.739 38.487 0.155 0.000 0.968 126 N HN 0.594 nan 8.380 nan 0.000 0.445 127 S N -1.941 113.873 115.700 0.190 0.000 2.607 127 S HA 0.388 4.695 4.470 -0.270 0.000 0.273 127 S C 0.620 174.954 174.600 -0.443 0.000 1.148 127 S CA -0.818 57.306 58.200 -0.126 0.000 0.833 127 S CB 0.879 64.049 63.200 -0.050 0.000 1.130 127 S HN -0.057 nan 8.310 nan 0.000 0.470 128 L N 1.349 122.087 121.223 -0.808 0.000 2.083 128 L HA -0.077 4.101 4.340 -0.270 0.000 0.209 128 L C 2.598 179.281 176.870 -0.311 0.000 1.083 128 L CA 1.576 56.036 54.840 -0.634 0.000 0.752 128 L CB -0.604 41.140 42.059 -0.525 0.000 0.899 128 L HN 0.889 nan 8.230 nan 0.000 0.433 129 N N -0.296 118.341 118.700 -0.106 0.000 2.166 129 N HA -0.218 4.360 4.740 -0.270 0.000 0.186 129 N C 1.697 177.132 175.510 -0.124 0.000 1.019 129 N CA 1.063 54.124 53.050 0.019 0.000 0.856 129 N CB 0.172 38.734 38.487 0.125 0.000 0.993 129 N HN 0.342 nan 8.380 nan 0.000 0.426 130 E N 0.363 120.480 120.200 -0.138 0.000 2.152 130 E HA -0.131 4.057 4.350 -0.270 0.000 0.192 130 E C 1.993 178.282 176.600 -0.518 0.000 0.983 130 E CA 0.348 56.659 56.400 -0.149 0.000 0.818 130 E CB 0.057 29.787 29.700 0.050 0.000 0.758 130 E HN 0.373 nan 8.360 nan 0.000 0.467 131 L N 0.498 121.283 121.223 -0.730 0.000 1.994 131 L HA -0.181 3.997 4.340 -0.270 0.000 0.208 131 L C 2.262 178.764 176.870 -0.613 0.000 1.071 131 L CA 1.092 55.257 54.840 -1.124 0.000 0.745 131 L CB -0.171 41.546 42.059 -0.570 0.000 0.892 131 L HN -0.023 nan 8.230 nan 0.000 0.431 132 V N 0.335 119.924 119.914 -0.541 0.000 2.255 132 V HA -0.332 3.626 4.120 -0.270 0.000 0.247 132 V C 2.231 178.078 176.094 -0.411 0.000 1.051 132 V CA 2.232 64.175 62.300 -0.595 0.000 1.018 132 V CB -0.738 30.516 31.823 -0.949 0.000 0.641 132 V HN 0.533 nan 8.190 nan 0.000 0.445 133 D N -1.414 118.813 120.400 -0.288 0.000 2.144 133 D HA -0.193 4.284 4.640 -0.270 0.000 0.199 133 D C 1.893 178.122 176.300 -0.119 0.000 0.984 133 D CA 1.450 55.359 54.000 -0.151 0.000 0.834 133 D CB -0.262 40.500 40.800 -0.064 0.000 0.955 133 D HN 0.620 nan 8.370 nan 0.000 0.465 134 Y N 1.071 121.184 120.300 -0.311 0.000 2.200 134 Y HA -0.182 4.202 4.550 -0.277 0.000 0.290 134 Y C 1.998 177.701 175.900 -0.329 0.000 1.137 134 Y CA 1.544 59.467 58.100 -0.294 0.000 1.163 134 Y CB -0.199 38.043 38.460 -0.363 0.000 0.988 134 Y HN 0.113 nan 8.280 nan 0.000 0.518 135 H N 0.364 119.342 119.070 -0.153 0.000 2.553 135 H HA 0.111 4.506 4.556 -0.268 0.000 0.269 135 H C 1.622 176.827 175.328 -0.206 0.000 1.011 135 H CA 0.600 56.520 56.048 -0.215 0.000 1.150 135 H CB 0.119 29.718 29.762 -0.271 0.000 1.339 135 H HN 0.482 nan 8.280 nan 0.000 0.604 136 R N -0.067 120.359 120.500 -0.124 0.000 2.210 136 R HA -0.008 4.170 4.340 -0.270 0.000 0.203 136 R C 1.768 178.030 176.300 -0.063 0.000 1.010 136 R CA 1.081 57.132 56.100 -0.081 0.000 1.008 136 R CB 0.434 30.675 30.300 -0.098 0.000 0.923 136 R HN 0.196 nan 8.270 nan 0.000 0.469 137 S N -1.655 113.972 115.700 -0.122 0.000 2.559 137 S HA 0.153 4.461 4.470 -0.270 0.000 0.226 137 S C 0.478 175.041 174.600 -0.061 0.000 1.030 137 S CA -0.403 57.674 58.200 -0.205 0.000 0.956 137 S CB 0.948 64.010 63.200 -0.230 0.000 0.900 137 S HN -0.120 nan 8.310 nan 0.000 0.510 138 T N 2.126 116.643 114.554 -0.063 0.000 2.848 138 T HA 0.547 4.734 4.350 -0.270 0.000 0.285 138 T C -0.495 174.261 174.700 0.094 0.000 0.995 138 T CA -0.390 61.674 62.100 -0.061 0.000 0.970 138 T CB 1.802 70.311 68.868 -0.598 0.000 0.976 138 T HN 0.213 nan 8.240 nan 0.000 0.441 139 S N 1.308 116.981 115.700 -0.045 0.000 2.560 139 S HA 0.082 4.390 4.470 -0.270 0.000 0.284 139 S C 1.632 176.222 174.600 -0.017 0.000 1.327 139 S CA -0.525 57.500 58.200 -0.292 0.000 1.055 139 S CB 0.221 63.130 63.200 -0.485 0.000 0.868 139 S HN 0.624 nan 8.310 nan 0.000 0.506 140 V N 2.295 122.113 119.914 -0.161 0.000 3.461 140 V HA 0.285 4.243 4.120 -0.270 0.000 0.267 140 V C 0.774 176.936 176.094 0.113 0.000 1.186 140 V CA 0.568 62.732 62.300 -0.227 0.000 1.154 140 V CB -0.590 30.761 31.823 -0.786 0.000 0.802 140 V HN 0.599 nan 8.190 nan 0.000 0.474 141 S N 0.520 116.199 115.700 -0.035 0.000 2.542 141 S HA 0.561 4.869 4.470 -0.270 0.000 0.293 141 S C 0.809 175.288 174.600 -0.203 0.000 1.089 141 S CA -0.537 57.632 58.200 -0.052 0.000 0.961 141 S CB 2.056 65.206 63.200 -0.084 0.000 1.062 141 S HN 0.604 nan 8.310 nan 0.000 0.483 142 R N 2.627 122.972 120.500 -0.257 0.000 2.254 142 R HA 0.266 4.444 4.340 -0.270 0.000 0.195 142 R C 0.694 176.890 176.300 -0.173 0.000 0.957 142 R CA 0.758 56.715 56.100 -0.237 0.000 1.024 142 R CB -0.464 29.657 30.300 -0.298 0.000 0.952 142 R HN 0.532 nan 8.270 nan 0.000 0.484 143 N N 0.060 118.662 118.700 -0.163 0.000 2.305 143 N HA -0.016 4.562 4.740 -0.270 0.000 0.179 143 N C -0.167 175.260 175.510 -0.137 0.000 1.019 143 N CA 0.625 53.600 53.050 -0.124 0.000 0.869 143 N CB 0.305 38.733 38.487 -0.098 0.000 1.000 143 N HN 0.174 nan 8.380 nan 0.000 0.431 144 Q N -0.055 119.611 119.800 -0.223 0.000 2.387 144 Q HA 0.359 4.537 4.340 -0.270 0.000 0.273 144 Q C -1.087 174.675 176.000 -0.398 0.000 1.089 144 Q CA -0.742 54.876 55.803 -0.308 0.000 0.824 144 Q CB 1.922 30.322 28.738 -0.563 0.000 1.367 144 Q HN 0.008 nan 8.270 nan 0.000 0.443 145 Q N 1.976 121.570 119.800 -0.343 0.000 2.472 145 Q HA 0.297 4.475 4.340 -0.270 0.000 0.227 145 Q C -0.830 174.787 176.000 -0.637 0.000 1.156 145 Q CA 0.246 55.754 55.803 -0.493 0.000 0.924 145 Q CB 0.030 28.649 28.738 -0.199 0.000 1.354 145 Q HN 0.518 nan 8.270 nan 0.000 0.525 146 I N 3.215 123.313 120.570 -0.787 0.000 2.405 146 I HA 0.328 4.336 4.170 -0.270 0.000 0.280 146 I C -0.536 175.248 176.117 -0.556 0.000 1.027 146 I CA -0.551 60.428 61.300 -0.535 0.000 1.161 146 I CB 0.440 38.172 38.000 -0.446 0.000 1.300 146 I HN 0.230 nan 8.210 nan 0.000 0.463 147 F N 5.552 125.479 119.950 -0.037 0.000 2.421 147 F HA 0.485 4.845 4.527 -0.279 0.000 0.337 147 F C 0.337 176.073 175.800 -0.106 0.000 1.105 147 F CA -0.888 57.062 58.000 -0.082 0.000 1.049 147 F CB 1.185 40.149 39.000 -0.060 0.000 1.139 147 F HN 0.167 nan 8.300 nan 0.000 0.479 148 L N 4.669 125.847 121.223 -0.075 0.000 2.410 148 L HA 0.426 4.604 4.340 -0.270 0.000 0.273 148 L C -0.020 176.823 176.870 -0.046 0.000 1.152 148 L CA -0.182 54.468 54.840 -0.316 0.000 0.855 148 L CB 0.460 41.897 42.059 -1.037 0.000 1.129 148 L HN 0.735 nan 8.230 nan 0.000 0.463 149 R N 0.709 121.345 120.500 0.227 0.000 2.651 149 R HA 0.448 4.626 4.340 -0.270 0.000 0.278 149 R C -1.444 175.124 176.300 0.446 0.000 1.010 149 R CA -1.099 55.176 56.100 0.292 0.000 0.896 149 R CB 1.459 31.852 30.300 0.154 0.000 1.211 149 R HN 0.310 nan 8.270 nan 0.000 0.456 150 D N 2.083 122.686 120.400 0.339 0.000 2.525 150 D HA 0.011 4.489 4.640 -0.270 0.000 0.235 150 D C 0.468 176.854 176.300 0.144 0.000 1.137 150 D CA 0.328 54.461 54.000 0.222 0.000 0.868 150 D CB 0.730 41.650 40.800 0.199 0.000 1.180 150 D HN 0.401 nan 8.370 nan 0.000 0.465 151 I N 1.442 122.064 120.570 0.086 0.000 2.813 151 I HA -0.102 3.906 4.170 -0.270 0.000 0.287 151 I C 0.880 177.066 176.117 0.116 0.000 1.196 151 I CA 0.337 61.697 61.300 0.101 0.000 1.421 151 I CB 0.497 38.560 38.000 0.104 0.000 1.365 151 I HN 0.172 nan 8.210 nan 0.000 0.591 152 E N 6.061 126.333 120.200 0.119 0.000 2.146 152 E HA 0.247 4.435 4.350 -0.270 0.000 0.282 152 E C -0.971 175.687 176.600 0.096 0.000 0.989 152 E CA -0.415 56.050 56.400 0.108 0.000 0.799 152 E CB 1.298 31.073 29.700 0.126 0.000 1.088 152 E HN 0.489 nan 8.360 nan 0.000 0.397 153 Q N 0.000 119.849 119.800 0.082 0.000 2.315 153 Q HA 0.000 4.178 4.340 -0.270 0.000 0.214 153 Q CA 0.000 55.845 55.803 0.070 0.000 1.022 153 Q CB 0.000 28.772 28.738 0.056 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481