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 1gxp_1_F DATA FIRST_RESID 128 DATA SEQUENCE VEEVIEMQGL SLDPTSHRVM AGEEPLEMGP TEFKLLHFFM THPERVYSRE DATA SEQUENCE QLLNHVWGTN VYVEDRTVDV HIRRLRKALE PGGHDRMVQT VRGTGYRFST DATA SEQUENCE RF 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 128 V HA 0.000 nan 4.120 nan 0.000 0.244 128 V C 0.000 176.104 176.094 0.017 0.000 1.182 128 V CA 0.000 62.310 62.300 0.016 0.000 1.235 128 V CB 0.000 31.833 31.823 0.016 0.000 1.184 129 E N 2.175 122.389 120.200 0.023 0.000 2.156 129 E HA 0.573 4.922 4.350 -0.001 0.000 0.279 129 E C -0.075 176.538 176.600 0.022 0.000 0.965 129 E CA -0.524 55.890 56.400 0.022 0.000 0.789 129 E CB 0.978 30.693 29.700 0.026 0.000 1.098 129 E HN 0.730 nan 8.360 nan 0.000 0.397 130 E N 0.721 120.929 120.200 0.013 0.000 2.721 130 E HA -0.110 4.239 4.350 -0.001 0.000 0.284 130 E C -0.226 176.372 176.600 -0.003 0.000 1.053 130 E CA 0.374 56.777 56.400 0.005 0.000 1.015 130 E CB 0.224 29.925 29.700 0.002 0.000 1.051 130 E HN 0.209 nan 8.360 nan 0.000 0.465 131 V N 2.988 122.893 119.914 -0.015 0.000 2.732 131 V HA 0.131 4.250 4.120 -0.001 0.000 0.297 131 V C 0.727 176.795 176.094 -0.044 0.000 1.060 131 V CA -0.541 61.736 62.300 -0.037 0.000 1.038 131 V CB 0.839 32.643 31.823 -0.032 0.000 1.003 131 V HN 0.358 nan 8.190 nan 0.000 0.481 132 I N 3.301 123.825 120.570 -0.077 0.000 2.365 132 I HA 0.496 4.665 4.170 -0.001 0.000 0.291 132 I C 0.168 176.252 176.117 -0.054 0.000 1.004 132 I CA -0.049 61.209 61.300 -0.069 0.000 1.311 132 I CB 1.130 39.063 38.000 -0.111 0.000 1.401 132 I HN 0.681 nan 8.210 nan 0.000 0.491 133 E N 7.451 127.641 120.200 -0.017 0.000 2.260 133 E HA 0.619 4.968 4.350 -0.001 0.000 0.266 133 E C -1.524 175.104 176.600 0.047 0.000 0.887 133 E CA -0.635 55.770 56.400 0.007 0.000 0.777 133 E CB 2.175 31.879 29.700 0.006 0.000 1.205 133 E HN 0.518 nan 8.360 nan 0.000 0.414 134 M N 2.689 122.340 119.600 0.086 0.000 2.277 134 M HA 0.206 4.685 4.480 -0.001 0.000 0.282 134 M C -0.609 175.794 176.300 0.173 0.000 1.074 134 M CA -0.701 54.679 55.300 0.134 0.000 0.954 134 M CB 2.136 34.866 32.600 0.216 0.000 1.672 134 M HN 0.208 nan 8.290 nan 0.000 0.471 135 Q N 1.402 121.285 119.800 0.137 0.000 2.435 135 Q HA -0.167 4.172 4.340 -0.001 0.000 0.312 135 Q C 0.971 177.126 176.000 0.259 0.000 1.333 135 Q CA 2.008 57.909 55.803 0.164 0.000 0.883 135 Q CB -1.781 27.075 28.738 0.196 0.000 1.170 135 Q HN 1.290 nan 8.270 nan 0.000 0.443 136 G N -2.146 106.762 108.800 0.180 0.000 2.234 136 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.260 136 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.260 136 G C -0.106 174.852 174.900 0.096 0.000 0.987 136 G CA 0.164 45.372 45.100 0.179 0.000 0.625 136 G HN 0.529 nan 8.290 nan 0.000 0.532 137 L N 2.310 123.558 121.223 0.042 0.000 2.289 137 L HA 0.752 5.091 4.340 -0.001 0.000 0.285 137 L C 0.467 177.295 176.870 -0.070 0.000 1.049 137 L CA 0.204 54.932 54.840 -0.187 0.000 0.804 137 L CB 1.707 43.620 42.059 -0.244 0.000 1.195 137 L HN 0.641 nan 8.230 nan 0.000 0.428 138 S N 5.297 120.939 115.700 -0.096 0.000 2.542 138 S HA 0.745 5.214 4.470 -0.001 0.000 0.293 138 S C -1.011 173.522 174.600 -0.112 0.000 1.089 138 S CA -0.831 57.322 58.200 -0.078 0.000 0.961 138 S CB 1.635 64.806 63.200 -0.048 0.000 1.062 138 S HN 0.770 nan 8.310 nan 0.000 0.483 139 L N 2.278 123.412 121.223 -0.148 0.000 2.404 139 L HA 0.589 4.929 4.340 -0.001 0.000 0.272 139 L C -1.654 175.113 176.870 -0.172 0.000 0.980 139 L CA -0.351 54.361 54.840 -0.212 0.000 0.836 139 L CB 1.590 43.395 42.059 -0.422 0.000 1.238 139 L HN 0.827 nan 8.230 nan 0.000 0.408 140 D N 6.214 126.571 120.400 -0.071 0.000 2.329 140 D HA 0.362 5.002 4.640 -0.001 0.000 0.232 140 D C -2.060 174.242 176.300 0.003 0.000 1.088 140 D CA -2.222 51.755 54.000 -0.037 0.000 0.835 140 D CB 2.336 43.133 40.800 -0.005 0.000 1.078 140 D HN 0.268 nan 8.370 nan 0.000 0.495 141 P HA -0.072 nan 4.420 nan 0.000 0.216 141 P C 1.240 178.593 177.300 0.088 0.000 1.153 141 P CA 1.080 64.208 63.100 0.046 0.000 0.848 141 P CB 0.330 32.072 31.700 0.070 0.000 0.787 142 T N -0.178 114.407 114.554 0.053 0.000 2.622 142 T HA -0.131 4.218 4.350 -0.001 0.000 0.266 142 T C 1.858 176.584 174.700 0.043 0.000 1.047 142 T CA 2.257 64.383 62.100 0.044 0.000 1.159 142 T CB -0.991 67.892 68.868 0.024 0.000 0.863 142 T HN 0.233 nan 8.240 nan 0.000 0.422 143 S N 0.111 115.833 115.700 0.037 0.000 2.562 143 S HA -0.009 4.461 4.470 -0.001 0.000 0.221 143 S C 0.728 175.363 174.600 0.059 0.000 0.975 143 S CA 0.143 58.361 58.200 0.032 0.000 0.918 143 S CB -0.564 62.648 63.200 0.019 0.000 0.772 143 S HN 0.623 nan 8.310 nan 0.000 0.531 144 H N 1.211 120.233 119.070 -0.079 0.000 2.748 144 H HA -0.134 4.421 4.556 -0.001 0.000 0.322 144 H C -0.095 175.104 175.328 -0.215 0.000 1.208 144 H CA 1.049 56.932 56.048 -0.274 0.000 1.151 144 H CB -1.028 28.492 29.762 -0.402 0.000 1.505 144 H HN 0.581 nan 8.280 nan 0.000 0.429 145 R N 0.262 120.795 120.500 0.056 0.000 2.651 145 R HA 0.539 4.879 4.340 -0.001 0.000 0.278 145 R C -1.193 175.192 176.300 0.142 0.000 1.010 145 R CA -0.720 55.450 56.100 0.117 0.000 0.896 145 R CB 2.053 32.380 30.300 0.046 0.000 1.211 145 R HN 0.024 nan 8.270 nan 0.000 0.456 146 V N 5.051 125.037 119.914 0.120 0.000 2.459 146 V HA 0.540 4.659 4.120 -0.001 0.000 0.295 146 V C -0.147 175.937 176.094 -0.016 0.000 1.029 146 V CA -0.524 61.781 62.300 0.009 0.000 0.874 146 V CB 1.774 33.580 31.823 -0.028 0.000 0.985 146 V HN 0.707 nan 8.190 nan 0.000 0.438 147 M N 3.755 123.323 119.600 -0.054 0.000 2.327 147 M HA 0.613 5.093 4.480 -0.001 0.000 0.298 147 M C -0.343 175.893 176.300 -0.107 0.000 1.065 147 M CA -0.564 54.704 55.300 -0.054 0.000 0.916 147 M CB 2.252 34.835 32.600 -0.028 0.000 1.630 147 M HN 0.648 nan 8.290 nan 0.000 0.442 148 A N 2.772 125.534 122.820 -0.097 0.000 2.415 148 A HA 0.653 4.973 4.320 -0.001 0.000 0.309 148 A C 0.966 178.548 177.584 -0.004 0.000 1.356 148 A CA 0.619 52.582 52.037 -0.125 0.000 0.998 148 A CB -0.702 18.289 19.000 -0.015 0.000 1.145 148 A HN 1.179 nan 8.150 nan 0.000 0.545 149 G N 2.362 111.167 108.800 0.008 0.000 2.675 149 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.312 149 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.312 149 G C 0.760 175.670 174.900 0.016 0.000 1.186 149 G CA 1.088 46.212 45.100 0.039 0.000 0.965 149 G HN 1.161 nan 8.290 nan 0.000 0.548 150 E N 1.356 121.568 120.200 0.019 0.000 2.630 150 E HA 0.321 4.670 4.350 -0.001 0.000 0.218 150 E C 0.463 177.069 176.600 0.011 0.000 0.977 150 E CA 0.733 57.141 56.400 0.012 0.000 1.038 150 E CB 0.250 29.959 29.700 0.015 0.000 1.051 150 E HN 0.542 nan 8.360 nan 0.000 0.487 151 E N 2.355 122.563 120.200 0.013 0.000 2.115 151 E HA 0.214 4.564 4.350 -0.001 0.000 0.282 151 E C -2.244 174.360 176.600 0.006 0.000 0.987 151 E CA -2.794 53.614 56.400 0.014 0.000 0.797 151 E CB 0.789 30.503 29.700 0.023 0.000 1.086 151 E HN 0.053 nan 8.360 nan 0.000 0.397 152 P HA 0.040 nan 4.420 nan 0.000 0.271 152 P C -0.750 176.560 177.300 0.016 0.000 1.220 152 P CA 0.177 63.284 63.100 0.011 0.000 0.768 152 P CB 0.603 32.311 31.700 0.014 0.000 0.848 153 L N 3.410 124.644 121.223 0.018 0.000 2.294 153 L HA 0.314 4.653 4.340 -0.001 0.000 0.283 153 L C 0.935 177.832 176.870 0.046 0.000 1.015 153 L CA -0.847 54.009 54.840 0.027 0.000 0.831 153 L CB 0.940 43.008 42.059 0.014 0.000 1.217 153 L HN 0.230 nan 8.230 nan 0.000 0.420 154 E N 4.609 124.835 120.200 0.044 0.000 2.392 154 E HA 0.577 4.926 4.350 -0.001 0.000 0.256 154 E C -0.206 176.435 176.600 0.068 0.000 1.145 154 E CA -0.011 56.421 56.400 0.053 0.000 0.929 154 E CB 1.282 31.005 29.700 0.039 0.000 0.998 154 E HN 0.586 nan 8.360 nan 0.000 0.442 155 M N -2.646 117.002 119.600 0.080 0.000 2.813 155 M HA 0.377 4.857 4.480 -0.001 0.000 0.266 155 M C -0.155 176.205 176.300 0.101 0.000 0.943 155 M CA -0.652 54.704 55.300 0.093 0.000 0.821 155 M CB 0.505 33.170 32.600 0.110 0.000 1.732 155 M HN 0.370 nan 8.290 nan 0.000 0.571 156 G N 1.479 110.334 108.800 0.091 0.000 2.732 156 G HA2 0.465 4.424 3.960 -0.001 0.000 0.244 156 G HA3 0.465 4.424 3.960 -0.001 0.000 0.244 156 G C -1.729 173.224 174.900 0.088 0.000 1.226 156 G CA -0.705 44.440 45.100 0.075 0.000 0.860 156 G HN 0.682 nan 8.290 nan 0.000 0.583 157 P HA -0.080 nan 4.420 nan 0.000 0.218 157 P C 1.699 179.006 177.300 0.011 0.000 1.149 157 P CA 1.388 64.523 63.100 0.059 0.000 0.817 157 P CB 0.102 31.796 31.700 -0.010 0.000 0.785 158 T N 0.307 114.793 114.554 -0.112 0.000 2.737 158 T HA -0.110 4.239 4.350 -0.001 0.000 0.265 158 T C 1.726 176.296 174.700 -0.217 0.000 1.038 158 T CA 1.510 63.417 62.100 -0.322 0.000 1.144 158 T CB -0.559 67.955 68.868 -0.589 0.000 0.866 158 T HN 0.143 nan 8.240 nan 0.000 0.434 159 E N 0.751 120.914 120.200 -0.063 0.000 2.058 159 E HA -0.081 4.269 4.350 -0.001 0.000 0.194 159 E C 1.654 178.266 176.600 0.020 0.000 0.997 159 E CA 0.886 57.298 56.400 0.021 0.000 0.801 159 E CB -0.530 29.228 29.700 0.097 0.000 0.746 159 E HN 0.483 nan 8.360 nan 0.000 0.450 160 F N 1.535 121.447 119.950 -0.062 0.000 2.095 160 F HA -0.258 4.269 4.527 -0.001 0.000 0.298 160 F C 1.902 177.660 175.800 -0.071 0.000 1.104 160 F CA 1.636 59.583 58.000 -0.088 0.000 1.232 160 F CB 0.063 38.988 39.000 -0.126 0.000 0.987 160 F HN -0.106 nan 8.300 nan 0.000 0.475 161 K N 0.195 120.642 120.400 0.078 0.000 2.009 161 K HA -0.211 4.109 4.320 -0.001 0.000 0.210 161 K C 2.254 178.793 176.600 -0.102 0.000 1.049 161 K CA 1.739 58.019 56.287 -0.012 0.000 0.929 161 K CB -0.854 31.567 32.500 -0.132 0.000 0.714 161 K HN 0.351 nan 8.250 nan 0.000 0.440 162 L N 1.010 122.138 121.223 -0.159 0.000 2.013 162 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 162 L C 2.514 179.321 176.870 -0.105 0.000 1.073 162 L CA 1.034 55.763 54.840 -0.185 0.000 0.753 162 L CB -0.290 41.712 42.059 -0.095 0.000 0.890 162 L HN 0.194 nan 8.230 nan 0.000 0.432 163 L N -0.899 120.297 121.223 -0.045 0.000 2.131 163 L HA -0.270 4.069 4.340 -0.001 0.000 0.210 163 L C 2.395 179.148 176.870 -0.196 0.000 1.092 163 L CA 1.834 56.631 54.840 -0.071 0.000 0.759 163 L CB -0.748 41.196 42.059 -0.193 0.000 0.903 163 L HN 0.298 nan 8.230 nan 0.000 0.435 164 H N -2.137 116.710 119.070 -0.373 0.000 2.395 164 H HA -0.205 4.350 4.556 -0.001 0.000 0.299 164 H C 2.086 177.287 175.328 -0.211 0.000 1.070 164 H CA 1.349 57.184 56.048 -0.354 0.000 1.356 164 H CB -0.004 29.557 29.762 -0.335 0.000 1.401 164 H HN 0.447 nan 8.280 nan 0.000 0.524 165 F N 0.590 120.436 119.950 -0.174 0.000 2.051 165 F HA -0.244 4.284 4.527 0.000 0.000 0.296 165 F C 1.706 177.483 175.800 -0.038 0.000 1.122 165 F CA 1.380 59.284 58.000 -0.159 0.000 1.201 165 F CB -0.645 38.171 39.000 -0.306 0.000 0.978 165 F HN 0.042 nan 8.300 nan 0.000 0.472 166 F N 0.848 120.703 119.950 -0.159 0.000 2.043 166 F HA -0.310 4.216 4.527 -0.001 0.000 0.297 166 F C 2.514 178.031 175.800 -0.473 0.000 1.118 166 F CA 1.963 59.809 58.000 -0.256 0.000 1.202 166 F CB -1.343 37.544 39.000 -0.187 0.000 0.965 166 F HN 0.011 nan 8.300 nan 0.000 0.482 167 M N -0.374 118.944 119.600 -0.471 0.000 2.623 167 M HA -0.138 4.341 4.480 -0.001 0.000 0.258 167 M C 1.035 177.183 176.300 -0.254 0.000 1.067 167 M CA 1.760 56.768 55.300 -0.488 0.000 1.068 167 M CB -0.708 31.613 32.600 -0.465 0.000 1.409 167 M HN 0.265 nan 8.290 nan 0.000 0.504 168 T N -5.145 109.195 114.554 -0.356 0.000 3.132 168 T HA 0.183 4.532 4.350 -0.001 0.000 0.274 168 T C 0.026 174.224 174.700 -0.836 0.000 1.011 168 T CA -0.311 61.484 62.100 -0.507 0.000 0.899 168 T CB -0.251 68.276 68.868 -0.568 0.000 1.089 168 T HN 0.434 nan 8.240 nan 0.000 0.543 169 H N 1.479 120.422 119.070 -0.210 0.000 3.083 169 H HA 0.305 4.861 4.556 -0.000 0.000 0.217 169 H C -2.944 172.438 175.328 0.090 0.000 1.397 169 H CA -1.337 54.635 56.048 -0.127 0.000 1.248 169 H CB 0.968 30.479 29.762 -0.419 0.000 2.199 169 H HN 0.249 nan 8.280 nan 0.000 0.521 170 P HA 0.071 nan 4.420 nan 0.000 0.276 170 P C -0.056 177.359 177.300 0.191 0.000 1.244 170 P CA 0.076 63.349 63.100 0.289 0.000 0.801 170 P CB 1.148 33.027 31.700 0.299 0.000 1.006 171 E N -1.826 118.472 120.200 0.163 0.000 2.416 171 E HA -0.234 4.115 4.350 -0.001 0.000 0.249 171 E C -0.032 176.612 176.600 0.073 0.000 1.124 171 E CA 0.887 57.339 56.400 0.087 0.000 0.732 171 E CB -1.954 27.780 29.700 0.058 0.000 1.286 171 E HN 0.609 nan 8.360 nan 0.000 0.394 172 R N -0.245 120.317 120.500 0.103 0.000 2.522 172 R HA 0.526 4.865 4.340 -0.001 0.000 0.283 172 R C -1.235 175.046 176.300 -0.031 0.000 1.074 172 R CA -0.640 55.453 56.100 -0.012 0.000 0.925 172 R CB 2.061 32.342 30.300 -0.032 0.000 1.205 172 R HN 0.027 nan 8.270 nan 0.000 0.436 173 V N 5.138 124.972 119.914 -0.133 0.000 2.644 173 V HA 0.575 4.695 4.120 -0.001 0.000 0.295 173 V C -1.343 174.608 176.094 -0.239 0.000 1.053 173 V CA -0.080 62.197 62.300 -0.038 0.000 0.987 173 V CB 1.073 32.890 31.823 -0.011 0.000 1.006 173 V HN 0.790 nan 8.190 nan 0.000 0.472 174 Y N 3.420 123.855 120.300 0.225 0.000 2.470 174 Y HA 0.508 5.057 4.550 -0.002 0.000 0.341 174 Y C 0.413 176.429 175.900 0.192 0.000 1.021 174 Y CA -0.478 57.744 58.100 0.202 0.000 1.025 174 Y CB 2.254 40.865 38.460 0.253 0.000 1.266 174 Y HN 0.803 nan 8.280 nan 0.000 0.448 175 S N 1.581 117.448 115.700 0.278 0.000 2.655 175 S HA 0.367 4.836 4.470 -0.001 0.000 0.265 175 S C 0.902 175.630 174.600 0.214 0.000 1.240 175 S CA -0.742 57.573 58.200 0.192 0.000 0.986 175 S CB 1.097 64.367 63.200 0.117 0.000 0.985 175 S HN 0.816 nan 8.310 nan 0.000 0.562 176 R N 0.159 120.759 120.500 0.166 0.000 2.237 176 R HA -0.030 4.309 4.340 -0.001 0.000 0.219 176 R C 2.081 178.402 176.300 0.036 0.000 1.080 176 R CA 1.368 57.547 56.100 0.131 0.000 0.995 176 R CB -0.212 30.155 30.300 0.112 0.000 0.875 176 R HN 0.860 nan 8.270 nan 0.000 0.462 177 E N 0.781 121.008 120.200 0.046 0.000 2.276 177 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 177 E C 1.505 178.128 176.600 0.038 0.000 0.983 177 E CA 0.289 56.696 56.400 0.012 0.000 0.861 177 E CB 0.356 30.066 29.700 0.017 0.000 0.817 177 E HN 0.377 nan 8.360 nan 0.000 0.485 178 Q N 0.126 119.993 119.800 0.113 0.000 2.187 178 Q HA -0.046 4.293 4.340 -0.001 0.000 0.199 178 Q C 2.219 178.297 176.000 0.130 0.000 0.957 178 Q CA 0.730 56.659 55.803 0.210 0.000 0.857 178 Q CB 0.177 29.138 28.738 0.372 0.000 0.929 178 Q HN 0.311 nan 8.270 nan 0.000 0.453 179 L N 0.294 121.500 121.223 -0.028 0.000 2.068 179 L HA -0.130 4.209 4.340 -0.001 0.000 0.204 179 L C 2.258 179.064 176.870 -0.107 0.000 1.076 179 L CA 0.760 55.441 54.840 -0.264 0.000 0.753 179 L CB -0.312 41.647 42.059 -0.166 0.000 0.910 179 L HN 0.219 nan 8.230 nan 0.000 0.439 180 L N -0.224 120.962 121.223 -0.062 0.000 2.043 180 L HA -0.277 4.063 4.340 -0.001 0.000 0.212 180 L C 2.187 179.082 176.870 0.042 0.000 1.075 180 L CA 1.659 56.464 54.840 -0.060 0.000 0.752 180 L CB -0.731 41.186 42.059 -0.237 0.000 0.891 180 L HN 0.413 nan 8.230 nan 0.000 0.432 181 N N -0.962 117.726 118.700 -0.022 0.000 2.022 181 N HA -0.203 4.537 4.740 -0.001 0.000 0.194 181 N C 1.805 177.239 175.510 -0.127 0.000 1.057 181 N CA 1.454 54.465 53.050 -0.066 0.000 0.849 181 N CB -0.269 38.161 38.487 -0.096 0.000 1.044 181 N HN 0.359 nan 8.380 nan 0.000 0.424 182 H N -0.363 118.548 119.070 -0.266 0.000 2.457 182 H HA -0.026 4.529 4.556 -0.001 0.000 0.297 182 H C 1.777 176.862 175.328 -0.405 0.000 1.092 182 H CA 0.964 56.771 56.048 -0.401 0.000 1.309 182 H CB 0.129 29.376 29.762 -0.857 0.000 1.382 182 H HN 0.072 nan 8.280 nan 0.000 0.535 183 V N -1.753 118.019 119.914 -0.236 0.000 2.908 183 V HA -0.062 4.057 4.120 -0.001 0.000 0.240 183 V C 1.873 177.910 176.094 -0.096 0.000 1.117 183 V CA 0.531 62.711 62.300 -0.200 0.000 1.133 183 V CB -0.009 31.668 31.823 -0.243 0.000 0.857 183 V HN 0.527 nan 8.190 nan 0.000 0.478 184 W N 0.118 121.308 121.300 -0.184 0.000 2.488 184 W HA 0.272 4.931 4.660 -0.001 0.000 0.304 184 W C 1.861 178.315 176.519 -0.108 0.000 1.175 184 W CA 1.515 58.783 57.345 -0.128 0.000 1.365 184 W CB 0.234 29.636 29.460 -0.096 0.000 1.131 184 W HN 0.440 nan 8.180 nan 0.000 0.520 185 G N -1.013 107.874 108.800 0.144 0.000 3.180 185 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.197 185 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.197 185 G C 0.145 175.066 174.900 0.035 0.000 1.149 185 G CA 0.218 45.342 45.100 0.039 0.000 0.847 185 G HN 0.160 nan 8.290 nan 0.000 0.469 186 T N 0.566 115.169 114.554 0.080 0.000 2.906 186 T HA 0.553 4.902 4.350 -0.001 0.000 0.295 186 T C 0.204 174.920 174.700 0.026 0.000 1.075 186 T CA 0.319 62.446 62.100 0.044 0.000 1.005 186 T CB 1.510 70.410 68.868 0.054 0.000 1.136 186 T HN 0.568 nan 8.240 nan 0.000 0.498 187 N N 2.312 121.005 118.700 -0.011 0.000 2.177 187 N HA 0.065 4.805 4.740 -0.001 0.000 0.218 187 N C 1.146 176.633 175.510 -0.038 0.000 1.182 187 N CA 0.102 53.114 53.050 -0.063 0.000 0.882 187 N CB 0.087 38.535 38.487 -0.066 0.000 1.052 187 N HN 0.334 nan 8.380 nan 0.000 0.519 188 V N 0.269 120.190 119.914 0.012 0.000 2.302 188 V HA -0.117 4.003 4.120 -0.001 0.000 0.243 188 V C 1.908 178.029 176.094 0.045 0.000 1.036 188 V CA 1.085 63.398 62.300 0.022 0.000 1.020 188 V CB -1.054 30.792 31.823 0.038 0.000 0.657 188 V HN 0.184 nan 8.190 nan 0.000 0.453 189 Y N 0.730 121.018 120.300 -0.021 0.000 2.616 189 Y HA 0.142 4.691 4.550 -0.001 0.000 0.296 189 Y C 0.678 176.560 175.900 -0.030 0.000 1.154 189 Y CA 0.183 58.279 58.100 -0.006 0.000 1.325 189 Y CB 0.231 38.709 38.460 0.031 0.000 1.007 189 Y HN 0.051 nan 8.280 nan 0.000 0.542 190 V N 1.872 121.835 119.914 0.083 0.000 2.483 190 V HA 0.224 4.344 4.120 -0.001 0.000 0.297 190 V C -0.794 175.219 176.094 -0.135 0.000 1.027 190 V CA -1.147 61.111 62.300 -0.069 0.000 0.855 190 V CB 1.659 33.264 31.823 -0.363 0.000 0.995 190 V HN 0.167 nan 8.190 nan 0.000 0.424 191 E N 2.341 122.480 120.200 -0.102 0.000 2.331 191 E HA 0.285 4.634 4.350 -0.001 0.000 0.272 191 E C 0.417 176.950 176.600 -0.112 0.000 1.036 191 E CA -0.485 55.861 56.400 -0.091 0.000 0.864 191 E CB 0.710 30.376 29.700 -0.057 0.000 1.035 191 E HN 0.478 nan 8.360 nan 0.000 0.408 192 D N 1.795 122.142 120.400 -0.088 0.000 2.347 192 D HA -0.255 4.385 4.640 -0.001 0.000 0.189 192 D C 1.396 177.671 176.300 -0.041 0.000 1.020 192 D CA 1.543 55.504 54.000 -0.065 0.000 0.875 192 D CB 0.036 40.823 40.800 -0.021 0.000 0.928 192 D HN 0.400 nan 8.370 nan 0.000 0.454 193 R N -0.061 120.428 120.500 -0.019 0.000 2.285 193 R HA 0.008 4.347 4.340 -0.001 0.000 0.213 193 R C 2.108 178.403 176.300 -0.008 0.000 1.068 193 R CA 0.460 56.566 56.100 0.011 0.000 1.004 193 R CB -0.948 29.359 30.300 0.013 0.000 0.873 193 R HN 0.275 nan 8.270 nan 0.000 0.467 194 T N 0.791 115.311 114.554 -0.057 0.000 2.788 194 T HA -0.077 4.273 4.350 -0.001 0.000 0.268 194 T C 2.016 176.709 174.700 -0.012 0.000 1.044 194 T CA 1.261 63.328 62.100 -0.054 0.000 1.139 194 T CB -0.077 68.731 68.868 -0.101 0.000 0.867 194 T HN -0.022 nan 8.240 nan 0.000 0.454 195 V N 2.243 122.112 119.914 -0.074 0.000 2.324 195 V HA -0.236 3.883 4.120 -0.001 0.000 0.250 195 V C 2.269 178.392 176.094 0.048 0.000 1.060 195 V CA 1.930 64.231 62.300 0.003 0.000 1.042 195 V CB -0.748 31.058 31.823 -0.028 0.000 0.650 195 V HN 0.446 nan 8.190 nan 0.000 0.450 196 D N 0.178 120.610 120.400 0.054 0.000 2.092 196 D HA -0.159 4.481 4.640 -0.001 0.000 0.193 196 D C 2.180 178.487 176.300 0.012 0.000 0.994 196 D CA 1.433 55.470 54.000 0.062 0.000 0.828 196 D CB -0.758 40.136 40.800 0.155 0.000 0.963 196 D HN 0.301 nan 8.370 nan 0.000 0.450 197 V N 1.255 121.160 119.914 -0.016 0.000 2.278 197 V HA -0.294 3.825 4.120 -0.001 0.000 0.251 197 V C 2.314 178.356 176.094 -0.087 0.000 1.062 197 V CA 1.855 64.105 62.300 -0.083 0.000 1.038 197 V CB -0.555 31.157 31.823 -0.184 0.000 0.646 197 V HN 0.369 nan 8.190 nan 0.000 0.447 198 H N -1.009 118.114 119.070 0.087 0.000 2.387 198 H HA -0.059 4.497 4.556 -0.001 0.000 0.299 198 H C 2.377 177.745 175.328 0.066 0.000 1.090 198 H CA 1.583 57.698 56.048 0.113 0.000 1.332 198 H CB -0.140 29.758 29.762 0.228 0.000 1.386 198 H HN 0.283 nan 8.280 nan 0.000 0.516 199 I N 0.834 121.462 120.570 0.096 0.000 2.264 199 I HA -0.258 3.911 4.170 -0.001 0.000 0.248 199 I C 2.690 178.832 176.117 0.043 0.000 1.111 199 I CA 1.016 62.316 61.300 -0.001 0.000 1.382 199 I CB -0.714 37.072 38.000 -0.357 0.000 1.060 199 I HN 0.226 nan 8.210 nan 0.000 0.418 200 R N 1.113 121.636 120.500 0.038 0.000 2.073 200 R HA -0.160 4.179 4.340 -0.001 0.000 0.234 200 R C 2.462 178.797 176.300 0.058 0.000 1.134 200 R CA 1.346 57.474 56.100 0.046 0.000 0.952 200 R CB -0.085 30.236 30.300 0.034 0.000 0.850 200 R HN 0.272 nan 8.270 nan 0.000 0.433 201 R N 0.369 120.911 120.500 0.069 0.000 2.080 201 R HA -0.171 4.168 4.340 -0.001 0.000 0.236 201 R C 2.397 178.756 176.300 0.098 0.000 1.137 201 R CA 1.571 57.721 56.100 0.084 0.000 0.943 201 R CB -0.660 29.710 30.300 0.117 0.000 0.846 201 R HN 0.185 nan 8.270 nan 0.000 0.431 202 L N 1.456 122.754 121.223 0.124 0.000 2.013 202 L HA -0.223 4.116 4.340 -0.001 0.000 0.212 202 L C 2.123 179.053 176.870 0.100 0.000 1.073 202 L CA 1.802 56.717 54.840 0.125 0.000 0.753 202 L CB -0.406 41.754 42.059 0.169 0.000 0.890 202 L HN 0.030 nan 8.230 nan 0.000 0.432 203 R N -0.499 120.052 120.500 0.085 0.000 2.070 203 R HA -0.197 4.142 4.340 -0.001 0.000 0.233 203 R C 2.424 178.756 176.300 0.053 0.000 1.137 203 R CA 1.868 58.006 56.100 0.062 0.000 0.945 203 R CB -0.463 29.864 30.300 0.045 0.000 0.845 203 R HN 0.335 nan 8.270 nan 0.000 0.430 204 K N 0.353 120.783 120.400 0.050 0.000 2.113 204 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 204 K C 1.929 178.559 176.600 0.049 0.000 1.047 204 K CA 1.584 57.897 56.287 0.043 0.000 0.928 204 K CB -0.109 32.415 32.500 0.040 0.000 0.716 204 K HN 0.216 nan 8.250 nan 0.000 0.446 205 A N 0.501 123.357 122.820 0.059 0.000 2.067 205 A HA -0.048 4.272 4.320 -0.001 0.000 0.219 205 A C 1.724 179.343 177.584 0.058 0.000 1.158 205 A CA 0.976 53.048 52.037 0.059 0.000 0.661 205 A CB -0.165 18.876 19.000 0.068 0.000 0.801 205 A HN 0.315 nan 8.150 nan 0.000 0.452 206 L N -0.779 120.485 121.223 0.068 0.000 2.667 206 L HA 0.086 4.425 4.340 -0.001 0.000 0.232 206 L C 1.724 178.656 176.870 0.102 0.000 1.138 206 L CA -0.039 54.853 54.840 0.087 0.000 0.921 206 L CB -0.155 41.973 42.059 0.115 0.000 1.180 206 L HN 0.428 nan 8.230 nan 0.000 0.487 207 E N 0.853 121.091 120.200 0.064 0.000 2.038 207 E HA -0.220 4.129 4.350 -0.001 0.000 0.195 207 E C -0.621 176.016 176.600 0.062 0.000 1.000 207 E CA 1.057 57.482 56.400 0.043 0.000 0.803 207 E CB -1.165 28.550 29.700 0.025 0.000 0.750 207 E HN 0.330 nan 8.360 nan 0.000 0.448 208 P HA -0.266 nan 4.420 nan 0.000 0.235 208 P C 1.045 178.404 177.300 0.098 0.000 1.116 208 P CA 2.420 65.566 63.100 0.076 0.000 0.991 208 P CB -0.186 31.560 31.700 0.076 0.000 0.764 209 G N -4.056 104.858 108.800 0.189 0.000 3.651 209 G HA2 0.411 4.370 3.960 -0.001 0.000 0.279 209 G HA3 0.411 4.370 3.960 -0.001 0.000 0.279 209 G C 0.769 175.610 174.900 -0.098 0.000 1.024 209 G CA 0.351 45.539 45.100 0.148 0.000 0.813 209 G HN 0.508 nan 8.290 nan 0.000 0.518 210 G N 0.097 108.856 108.800 -0.069 0.000 2.143 210 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.248 210 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.248 210 G C 0.618 175.320 174.900 -0.329 0.000 0.991 210 G CA 0.667 45.647 45.100 -0.200 0.000 0.689 210 G HN 0.621 nan 8.290 nan 0.000 0.522 211 H N 0.679 119.699 119.070 -0.083 0.000 2.551 211 H HA 0.104 4.659 4.556 -0.002 0.000 0.266 211 H C 2.260 177.524 175.328 -0.107 0.000 0.977 211 H CA 0.980 56.981 56.048 -0.078 0.000 1.163 211 H CB 0.239 30.018 29.762 0.028 0.000 1.381 211 H HN 0.589 nan 8.280 nan 0.000 0.581 212 D N 1.219 121.608 120.400 -0.018 0.000 2.178 212 D HA -0.184 4.455 4.640 -0.001 0.000 0.201 212 D C 1.479 177.685 176.300 -0.156 0.000 0.980 212 D CA 0.606 54.582 54.000 -0.040 0.000 0.842 212 D CB -0.317 40.464 40.800 -0.031 0.000 0.948 212 D HN 0.334 nan 8.370 nan 0.000 0.472 213 R N -0.340 119.968 120.500 -0.320 0.000 2.397 213 R HA 0.056 4.395 4.340 -0.001 0.000 0.213 213 R C 1.922 177.935 176.300 -0.479 0.000 1.102 213 R CA 0.524 56.327 56.100 -0.495 0.000 1.040 213 R CB -0.229 29.495 30.300 -0.959 0.000 0.844 213 R HN 0.330 nan 8.270 nan 0.000 0.478 214 M N -0.646 118.741 119.600 -0.355 0.000 2.492 214 M HA 0.060 4.540 4.480 -0.001 0.000 0.255 214 M C 0.060 176.083 176.300 -0.462 0.000 1.139 214 M CA 0.395 55.422 55.300 -0.454 0.000 1.096 214 M CB 1.026 33.285 32.600 -0.568 0.000 1.360 214 M HN -0.198 nan 8.290 nan 0.000 0.480 215 V N 2.746 122.537 119.914 -0.205 0.000 2.304 215 V HA 0.165 4.284 4.120 -0.001 0.000 0.262 215 V C -0.320 175.733 176.094 -0.068 0.000 1.061 215 V CA -0.275 61.940 62.300 -0.141 0.000 0.872 215 V CB 0.128 31.937 31.823 -0.023 0.000 1.077 215 V HN 0.332 nan 8.190 nan 0.000 0.480 216 Q N 2.389 122.153 119.800 -0.061 0.000 2.274 216 Q HA 0.516 4.856 4.340 -0.001 0.000 0.260 216 Q C -0.297 175.777 176.000 0.123 0.000 0.974 216 Q CA -0.619 55.196 55.803 0.019 0.000 0.876 216 Q CB 2.077 30.794 28.738 -0.034 0.000 1.297 216 Q HN 0.583 nan 8.270 nan 0.000 0.446 217 T N 1.378 115.984 114.554 0.086 0.000 2.806 217 T HA 0.288 4.637 4.350 -0.001 0.000 0.290 217 T C -0.296 174.345 174.700 -0.098 0.000 0.966 217 T CA -0.443 61.627 62.100 -0.049 0.000 1.060 217 T CB 0.682 69.527 68.868 -0.037 0.000 0.927 217 T HN 0.270 nan 8.240 nan 0.000 0.485 218 V N 4.799 124.612 119.914 -0.169 0.000 2.250 218 V HA 0.305 4.425 4.120 -0.001 0.000 0.268 218 V C 0.683 176.700 176.094 -0.129 0.000 1.043 218 V CA -0.916 61.322 62.300 -0.102 0.000 0.814 218 V CB 0.366 32.155 31.823 -0.056 0.000 1.072 218 V HN 0.784 nan 8.190 nan 0.000 0.451 219 R N 3.053 123.489 120.500 -0.106 0.000 2.478 219 R HA 0.055 4.394 4.340 -0.001 0.000 0.281 219 R C 1.392 177.650 176.300 -0.070 0.000 0.939 219 R CA 1.592 57.639 56.100 -0.089 0.000 1.120 219 R CB 0.052 30.319 30.300 -0.055 0.000 0.885 219 R HN 1.093 nan 8.270 nan 0.000 0.415 220 G N 2.705 111.465 108.800 -0.066 0.000 2.180 220 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.263 220 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.263 220 G C 0.508 175.384 174.900 -0.040 0.000 0.989 220 G CA 0.914 45.987 45.100 -0.043 0.000 0.692 220 G HN 0.691 nan 8.290 nan 0.000 0.526 221 T N -2.140 112.379 114.554 -0.058 0.000 3.154 221 T HA 0.534 4.883 4.350 -0.001 0.000 0.258 221 T C 1.334 176.018 174.700 -0.027 0.000 0.899 221 T CA 1.612 63.692 62.100 -0.034 0.000 0.908 221 T CB 0.858 69.709 68.868 -0.028 0.000 1.260 221 T HN 1.972 nan 8.240 nan 0.000 0.521 222 G N 0.361 109.097 108.800 -0.107 0.000 2.240 222 G HA2 0.249 4.209 3.960 -0.001 0.000 0.199 222 G HA3 0.249 4.209 3.960 -0.001 0.000 0.199 222 G C -2.117 172.600 174.900 -0.305 0.000 1.342 222 G CA -0.893 44.143 45.100 -0.106 0.000 1.145 222 G HN 0.189 nan 8.290 nan 0.000 0.477 223 Y N 0.055 120.489 120.300 0.223 0.000 2.605 223 Y HA 0.891 5.440 4.550 -0.001 0.000 0.343 223 Y C 0.526 176.586 175.900 0.267 0.000 1.036 223 Y CA -0.696 57.540 58.100 0.228 0.000 1.065 223 Y CB 2.396 41.050 38.460 0.324 0.000 1.288 223 Y HN 0.758 nan 8.280 nan 0.000 0.481 224 R N 1.099 121.761 120.500 0.270 0.000 2.739 224 R HA 0.549 4.888 4.340 -0.001 0.000 0.271 224 R C -2.408 173.841 176.300 -0.085 0.000 1.010 224 R CA -0.728 55.474 56.100 0.170 0.000 0.897 224 R CB 1.733 32.096 30.300 0.106 0.000 1.236 224 R HN 0.672 nan 8.270 nan 0.000 0.466 225 F N 2.024 121.874 119.950 -0.166 0.000 2.427 225 F HA 0.565 5.091 4.527 -0.002 0.000 0.348 225 F C -1.132 174.650 175.800 -0.030 0.000 1.125 225 F CA -0.108 57.751 58.000 -0.234 0.000 0.989 225 F CB 1.845 40.690 39.000 -0.259 0.000 1.165 225 F HN 0.421 nan 8.300 nan 0.000 0.442 226 S N 2.848 118.181 115.700 -0.610 0.000 2.540 226 S HA 0.298 4.767 4.470 -0.001 0.000 0.275 226 S C 0.609 175.046 174.600 -0.272 0.000 1.123 226 S CA 0.023 58.045 58.200 -0.295 0.000 0.907 226 S CB 1.457 64.596 63.200 -0.102 0.000 1.081 226 S HN 0.828 nan 8.310 nan 0.000 0.476 227 T N 1.316 115.800 114.554 -0.117 0.000 2.995 227 T HA 0.127 4.476 4.350 -0.001 0.000 0.269 227 T C 0.545 175.157 174.700 -0.146 0.000 1.091 227 T CA 0.502 62.572 62.100 -0.049 0.000 1.128 227 T CB -0.280 68.567 68.868 -0.036 0.000 0.891 227 T HN 0.571 nan 8.240 nan 0.000 0.492 228 R N 1.082 121.517 120.500 -0.108 0.000 2.202 228 R HA 0.505 4.844 4.340 -0.001 0.000 0.334 228 R C -0.416 175.928 176.300 0.074 0.000 1.036 228 R CA -0.439 55.567 56.100 -0.156 0.000 0.878 228 R CB 0.522 30.765 30.300 -0.096 0.000 1.067 228 R HN 0.373 nan 8.270 nan 0.000 0.457 229 F N 0.000 119.895 119.950 -0.091 0.000 2.286 229 F HA 0.000 4.528 4.527 0.001 0.000 0.279 229 F CA 0.000 57.948 58.000 -0.087 0.000 1.383 229 F CB 0.000 38.950 39.000 -0.083 0.000 1.145 229 F HN 0.000 nan 8.300 nan 0.000 0.574