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 2gh0_1_D DATA FIRST_RESID 121 DATA SEQUENCE PGcRLRSQLV PVRALGLGHR SDELVRFRFc SGScRRARSP HDLSLASLLG DATA SEQUENCE AGALRPPPGS RPVSQPCcRP TRYEAVSFMD VNSTWRTVDR LSATAcGcL 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 121 P HA 0.000 nan 4.420 nan 0.000 0.216 121 P C 0.000 177.305 177.300 0.008 0.000 1.155 121 P CA 0.000 63.105 63.100 0.008 0.000 0.800 121 P CB 0.000 31.703 31.700 0.005 0.000 0.726 122 G N 0.572 109.373 108.800 0.001 0.000 2.580 122 G HA2 0.405 4.360 3.960 -0.008 0.000 0.278 122 G HA3 0.405 4.360 3.960 -0.008 0.000 0.278 122 G C -0.018 174.880 174.900 -0.004 0.000 1.212 122 G CA -0.015 45.085 45.100 -0.000 0.000 0.939 122 G HN 0.557 nan 8.290 nan 0.000 0.513 123 c N 0.635 119.233 118.600 -0.003 0.000 2.638 123 c HA 0.645 5.211 4.570 -0.008 0.000 0.410 123 c C 0.694 174.769 174.090 -0.025 0.000 1.404 123 c CA -0.172 56.154 56.329 -0.006 0.000 1.651 123 c CB -1.608 40.902 42.510 -0.001 0.000 2.495 123 c HN 0.749 nan 8.230 nan 0.000 0.606 124 R N 3.444 123.919 120.500 -0.042 0.000 2.710 124 R HA 0.569 4.905 4.340 -0.008 0.000 0.270 124 R C -1.461 174.768 176.300 -0.119 0.000 1.021 124 R CA -0.894 55.164 56.100 -0.071 0.000 0.889 124 R CB 0.961 31.219 30.300 -0.069 0.000 1.243 124 R HN 0.723 nan 8.270 nan 0.000 0.464 125 L N 2.806 123.945 121.223 -0.141 0.000 2.410 125 L HA 0.342 4.678 4.340 -0.008 0.000 0.273 125 L C -0.563 176.136 176.870 -0.285 0.000 1.152 125 L CA 0.674 55.390 54.840 -0.207 0.000 0.855 125 L CB 0.290 42.248 42.059 -0.168 0.000 1.129 125 L HN 0.420 nan 8.230 nan 0.000 0.463 126 R N 3.118 123.312 120.500 -0.510 0.000 2.854 126 R HA 0.667 5.002 4.340 -0.008 0.000 0.271 126 R C -1.039 174.900 176.300 -0.601 0.000 0.996 126 R CA -0.833 54.883 56.100 -0.640 0.000 0.961 126 R CB 1.696 31.344 30.300 -1.087 0.000 1.182 126 R HN 0.607 nan 8.270 nan 0.000 0.479 127 S N 0.572 116.087 115.700 -0.308 0.000 2.546 127 S HA 0.474 4.939 4.470 -0.008 0.000 0.272 127 S C -1.522 173.119 174.600 0.068 0.000 1.140 127 S CA -0.563 57.584 58.200 -0.089 0.000 0.920 127 S CB 1.330 64.490 63.200 -0.066 0.000 1.083 127 S HN 0.497 nan 8.310 nan 0.000 0.476 128 Q N 2.593 122.510 119.800 0.195 0.000 2.391 128 Q HA 0.438 4.773 4.340 -0.008 0.000 0.279 128 Q C -1.414 174.700 176.000 0.189 0.000 1.028 128 Q CA -0.741 55.185 55.803 0.204 0.000 0.836 128 Q CB 2.118 31.030 28.738 0.289 0.000 1.414 128 Q HN 0.642 nan 8.270 nan 0.000 0.397 129 L N 2.527 123.825 121.223 0.125 0.000 2.319 129 L HA 0.471 4.806 4.340 -0.008 0.000 0.280 129 L C -0.126 176.791 176.870 0.078 0.000 1.099 129 L CA -0.541 54.359 54.840 0.100 0.000 0.828 129 L CB 0.616 42.714 42.059 0.065 0.000 1.150 129 L HN 0.397 nan 8.230 nan 0.000 0.442 130 V N 1.742 121.692 119.914 0.061 0.000 2.962 130 V HA 0.612 4.728 4.120 -0.008 0.000 0.313 130 V C -2.682 173.384 176.094 -0.048 0.000 1.099 130 V CA -2.839 59.458 62.300 -0.005 0.000 0.971 130 V CB 1.690 33.481 31.823 -0.053 0.000 1.028 130 V HN 0.473 nan 8.190 nan 0.000 0.430 131 P HA 0.201 nan 4.420 nan 0.000 0.267 131 P C 1.047 178.250 177.300 -0.161 0.000 1.209 131 P CA 0.097 63.136 63.100 -0.102 0.000 0.763 131 P CB 1.061 32.707 31.700 -0.090 0.000 0.816 132 V N 4.328 124.112 119.914 -0.217 0.000 2.453 132 V HA -0.269 3.847 4.120 -0.008 0.000 0.252 132 V C 2.334 178.252 176.094 -0.295 0.000 1.068 132 V CA 1.814 63.894 62.300 -0.367 0.000 1.070 132 V CB -0.871 30.555 31.823 -0.662 0.000 0.664 132 V HN 0.612 nan 8.190 nan 0.000 0.461 133 R N -0.450 119.926 120.500 -0.206 0.000 2.241 133 R HA -0.062 4.274 4.340 -0.008 0.000 0.224 133 R C 2.022 178.243 176.300 -0.133 0.000 1.101 133 R CA 1.082 57.094 56.100 -0.147 0.000 0.995 133 R CB -0.230 30.008 30.300 -0.103 0.000 0.870 133 R HN 0.557 nan 8.270 nan 0.000 0.463 134 A N -0.154 122.574 122.820 -0.153 0.000 2.218 134 A HA 0.080 4.395 4.320 -0.008 0.000 0.209 134 A C 1.689 179.162 177.584 -0.186 0.000 1.168 134 A CA 0.161 52.106 52.037 -0.152 0.000 0.804 134 A CB 0.059 18.967 19.000 -0.153 0.000 0.834 134 A HN 0.217 nan 8.150 nan 0.000 0.482 135 L N -0.951 120.150 121.223 -0.204 0.000 2.478 135 L HA 0.102 4.438 4.340 -0.008 0.000 0.223 135 L C 1.599 178.387 176.870 -0.136 0.000 1.140 135 L CA 0.674 55.383 54.840 -0.218 0.000 0.842 135 L CB -0.236 41.699 42.059 -0.206 0.000 0.953 135 L HN 0.557 nan 8.230 nan 0.000 0.452 136 G N 0.383 109.120 108.800 -0.106 0.000 2.225 136 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.264 136 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.264 136 G C 0.504 175.381 174.900 -0.039 0.000 1.060 136 G CA 0.145 45.203 45.100 -0.069 0.000 0.833 136 G HN 0.348 nan 8.290 nan 0.000 0.498 137 L N -0.850 120.358 121.223 -0.026 0.000 2.616 137 L HA 0.396 4.732 4.340 -0.008 0.000 0.229 137 L C 2.362 179.228 176.870 -0.007 0.000 1.110 137 L CA 0.714 55.570 54.840 0.026 0.000 0.884 137 L CB -0.010 42.119 42.059 0.116 0.000 1.115 137 L HN 0.953 nan 8.230 nan 0.000 0.481 138 G N -0.194 108.586 108.800 -0.034 0.000 4.526 138 G HA2 -0.335 3.621 3.960 -0.008 0.000 0.217 138 G HA3 -0.335 3.621 3.960 -0.008 0.000 0.217 138 G C 0.246 175.118 174.900 -0.046 0.000 1.428 138 G CA 0.166 45.219 45.100 -0.079 0.000 0.928 138 G HN 0.474 nan 8.290 nan 0.000 0.639 139 H N 2.160 121.284 119.070 0.091 0.000 3.115 139 H HA 0.416 4.967 4.556 -0.008 0.000 0.324 139 H C 1.122 176.504 175.328 0.091 0.000 1.007 139 H CA 0.560 56.688 56.048 0.133 0.000 1.385 139 H CB 0.325 30.252 29.762 0.274 0.000 1.351 139 H HN 0.480 nan 8.280 nan 0.000 0.592 140 R N 1.774 122.392 120.500 0.196 0.000 2.428 140 R HA 0.535 4.871 4.340 -0.008 0.000 0.294 140 R C -0.490 175.856 176.300 0.078 0.000 1.000 140 R CA -0.509 55.638 56.100 0.078 0.000 0.960 140 R CB 1.797 32.125 30.300 0.047 0.000 1.076 140 R HN 0.527 nan 8.270 nan 0.000 0.475 141 S N -0.277 115.416 115.700 -0.012 0.000 2.570 141 S HA 0.226 4.691 4.470 -0.008 0.000 0.270 141 S C -1.019 173.543 174.600 -0.064 0.000 1.149 141 S CA -0.726 57.457 58.200 -0.029 0.000 0.837 141 S CB 1.448 64.584 63.200 -0.107 0.000 1.124 141 S HN 0.623 nan 8.310 nan 0.000 0.465 142 D N 1.231 121.600 120.400 -0.051 0.000 2.433 142 D HA 0.211 4.847 4.640 -0.008 0.000 0.211 142 D C -0.100 176.166 176.300 -0.056 0.000 1.114 142 D CA 0.145 54.115 54.000 -0.051 0.000 0.837 142 D CB 0.534 41.313 40.800 -0.036 0.000 0.984 142 D HN 0.554 nan 8.370 nan 0.000 0.505 143 E N 0.603 120.763 120.200 -0.068 0.000 2.373 143 E HA 0.311 4.656 4.350 -0.008 0.000 0.263 143 E C 0.043 176.601 176.600 -0.069 0.000 1.073 143 E CA -0.226 56.141 56.400 -0.055 0.000 0.894 143 E CB 1.599 31.283 29.700 -0.027 0.000 1.008 143 E HN 0.035 nan 8.360 nan 0.000 0.420 144 L N 1.678 122.883 121.223 -0.029 0.000 2.343 144 L HA 0.472 4.807 4.340 -0.008 0.000 0.275 144 L C -0.197 176.684 176.870 0.019 0.000 1.056 144 L CA -0.869 53.962 54.840 -0.016 0.000 0.804 144 L CB 1.253 43.316 42.059 0.006 0.000 1.203 144 L HN 0.310 nan 8.230 nan 0.000 0.440 145 V N -0.935 119.001 119.914 0.037 0.000 2.962 145 V HA 0.580 4.695 4.120 -0.008 0.000 0.313 145 V C -0.360 175.818 176.094 0.141 0.000 1.099 145 V CA -1.186 61.177 62.300 0.104 0.000 0.971 145 V CB 1.870 33.778 31.823 0.141 0.000 1.028 145 V HN 0.629 nan 8.190 nan 0.000 0.430 146 R N 1.982 122.574 120.500 0.154 0.000 2.370 146 R HA 0.394 4.730 4.340 -0.008 0.000 0.309 146 R C -1.273 175.177 176.300 0.251 0.000 1.059 146 R CA 0.138 56.337 56.100 0.165 0.000 0.981 146 R CB 0.605 30.973 30.300 0.113 0.000 0.972 146 R HN 0.808 nan 8.270 nan 0.000 0.437 147 F N 3.040 123.056 119.950 0.111 0.000 2.507 147 F HA 0.402 4.927 4.527 -0.004 0.000 0.325 147 F C -0.219 175.701 175.800 0.200 0.000 1.116 147 F CA -0.845 57.245 58.000 0.150 0.000 0.930 147 F CB 1.241 40.328 39.000 0.144 0.000 1.146 147 F HN 0.283 nan 8.300 nan 0.000 0.447 148 R N 6.183 126.439 120.500 -0.406 0.000 2.589 148 R HA 0.680 5.015 4.340 -0.008 0.000 0.293 148 R C -1.466 174.620 176.300 -0.357 0.000 0.963 148 R CA -0.742 55.181 56.100 -0.295 0.000 0.905 148 R CB 1.906 32.069 30.300 -0.229 0.000 1.144 148 R HN 0.683 nan 8.270 nan 0.000 0.459 149 F N -1.670 118.153 119.950 -0.212 0.000 2.715 149 F HA 0.673 5.196 4.527 -0.006 0.000 0.318 149 F C -1.293 174.482 175.800 -0.042 0.000 1.141 149 F CA -1.285 56.654 58.000 -0.101 0.000 0.950 149 F CB 0.993 40.045 39.000 0.087 0.000 1.374 149 F HN 0.296 nan 8.300 nan 0.000 0.477 150 c N 1.747 120.463 118.600 0.193 0.000 2.417 150 c HA 0.907 5.472 4.570 -0.008 0.000 0.324 150 c C -0.501 173.699 174.090 0.184 0.000 1.240 150 c CA -0.247 56.114 56.329 0.054 0.000 1.632 150 c CB 0.779 43.308 42.510 0.033 0.000 2.241 150 c HN 0.985 nan 8.230 nan 0.000 0.499 151 S N 1.750 117.504 115.700 0.091 0.000 2.543 151 S HA 0.929 5.394 4.470 -0.008 0.000 0.274 151 S C -0.794 173.842 174.600 0.059 0.000 1.149 151 S CA 0.201 58.479 58.200 0.129 0.000 0.866 151 S CB 1.478 64.824 63.200 0.244 0.000 1.111 151 S HN 2.309 nan 8.310 nan 0.000 0.457 152 G N 1.025 109.859 108.800 0.056 0.000 2.359 152 G HA2 0.431 4.387 3.960 -0.008 0.000 0.314 152 G HA3 0.431 4.387 3.960 -0.008 0.000 0.314 152 G C -0.569 174.348 174.900 0.028 0.000 1.364 152 G CA -0.236 44.884 45.100 0.034 0.000 0.978 152 G HN 1.992 nan 8.290 nan 0.000 0.615 153 S N -1.780 113.932 115.700 0.020 0.000 2.580 153 S HA 0.491 4.957 4.470 -0.008 0.000 0.274 153 S C 0.302 174.910 174.600 0.013 0.000 1.329 153 S CA -0.014 58.196 58.200 0.017 0.000 1.036 153 S CB 1.446 64.654 63.200 0.014 0.000 0.919 153 S HN 1.330 nan 8.310 nan 0.000 0.515 154 c N 3.054 121.663 118.600 0.014 0.000 2.792 154 c HA 0.481 5.047 4.570 -0.008 0.000 0.306 154 c C 0.641 174.738 174.090 0.012 0.000 1.462 154 c CA -0.672 55.664 56.329 0.012 0.000 1.640 154 c CB -1.773 40.746 42.510 0.016 0.000 2.434 154 c HN 0.830 nan 8.230 nan 0.000 0.538 155 R N 1.056 121.561 120.500 0.009 0.000 2.332 155 R HA 0.433 4.769 4.340 -0.008 0.000 0.306 155 R C 0.765 177.068 176.300 0.006 0.000 1.117 155 R CA -0.036 56.069 56.100 0.008 0.000 1.108 155 R CB 0.497 30.801 30.300 0.007 0.000 1.126 155 R HN 0.471 nan 8.270 nan 0.000 0.548 156 R N 1.109 121.613 120.500 0.007 0.000 4.897 156 R HA 0.239 4.575 4.340 -0.008 0.000 0.090 156 R C -0.018 176.286 176.300 0.006 0.000 0.661 156 R CA 0.524 56.627 56.100 0.005 0.000 1.205 156 R CB -0.132 30.170 30.300 0.003 0.000 1.492 156 R HN 0.360 nan 8.270 nan 0.000 0.398 157 A N 1.870 124.695 122.820 0.008 0.000 2.543 157 A HA 0.293 4.609 4.320 -0.008 0.000 0.258 157 A C -0.134 177.458 177.584 0.013 0.000 1.391 157 A CA -0.213 51.830 52.037 0.009 0.000 1.066 157 A CB -0.801 18.204 19.000 0.009 0.000 0.972 157 A HN 0.190 nan 8.150 nan 0.000 0.560 158 R N 1.511 122.019 120.500 0.012 0.000 2.501 158 R HA 0.054 4.390 4.340 -0.008 0.000 0.319 158 R C 0.727 177.039 176.300 0.020 0.000 0.913 158 R CA 0.962 57.071 56.100 0.015 0.000 1.104 158 R CB -0.115 30.191 30.300 0.010 0.000 0.901 158 R HN 0.569 nan 8.270 nan 0.000 0.407 159 S N 4.674 120.392 115.700 0.031 0.000 2.601 159 S HA 0.337 4.802 4.470 -0.008 0.000 0.271 159 S C -1.614 173.014 174.600 0.047 0.000 1.305 159 S CA -1.268 56.958 58.200 0.044 0.000 1.022 159 S CB 1.600 64.839 63.200 0.064 0.000 0.940 159 S HN 0.421 nan 8.310 nan 0.000 0.525 160 P HA -0.211 nan 4.420 nan 0.000 0.215 160 P C 1.465 178.803 177.300 0.064 0.000 1.157 160 P CA 1.542 64.670 63.100 0.047 0.000 0.874 160 P CB -0.262 31.467 31.700 0.049 0.000 0.790 161 H N -0.158 118.914 119.070 0.004 0.000 2.319 161 H HA -0.150 4.401 4.556 -0.008 0.000 0.299 161 H C 1.316 176.647 175.328 0.005 0.000 1.092 161 H CA 1.904 57.954 56.048 0.004 0.000 1.302 161 H CB -0.286 29.479 29.762 0.005 0.000 1.373 161 H HN 0.012 nan 8.280 nan 0.000 0.497 162 D N 0.537 120.937 120.400 0.000 0.000 2.149 162 D HA -0.085 4.551 4.640 -0.008 0.000 0.201 162 D C 2.670 178.931 176.300 -0.065 0.000 0.972 162 D CA 0.405 54.377 54.000 -0.047 0.000 0.835 162 D CB -0.191 40.627 40.800 0.029 0.000 0.966 162 D HN 0.372 nan 8.370 nan 0.000 0.476 163 L N 0.431 121.633 121.223 -0.035 0.000 2.042 163 L HA -0.175 4.160 4.340 -0.008 0.000 0.210 163 L C 2.479 179.317 176.870 -0.054 0.000 1.076 163 L CA 0.982 55.802 54.840 -0.032 0.000 0.749 163 L CB -0.261 41.791 42.059 -0.012 0.000 0.893 163 L HN -0.053 nan 8.230 nan 0.000 0.432 164 S N -0.462 115.190 115.700 -0.079 0.000 2.377 164 S HA -0.105 4.361 4.470 -0.008 0.000 0.223 164 S C 1.794 176.320 174.600 -0.124 0.000 1.030 164 S CA 0.661 58.809 58.200 -0.087 0.000 0.970 164 S CB -0.204 62.952 63.200 -0.072 0.000 0.830 164 S HN 0.193 nan 8.310 nan 0.000 0.473 165 L N 2.241 123.332 121.223 -0.219 0.000 2.013 165 L HA -0.115 4.220 4.340 -0.008 0.000 0.212 165 L C 2.347 179.154 176.870 -0.105 0.000 1.073 165 L CA 2.087 56.805 54.840 -0.204 0.000 0.753 165 L CB -1.092 40.782 42.059 -0.308 0.000 0.890 165 L HN 0.277 nan 8.230 nan 0.000 0.432 166 A N -2.209 120.561 122.820 -0.083 0.000 1.930 166 A HA -0.191 4.124 4.320 -0.008 0.000 0.217 166 A C 2.513 180.075 177.584 -0.038 0.000 1.175 166 A CA 1.783 53.792 52.037 -0.047 0.000 0.627 166 A CB -0.944 18.035 19.000 -0.034 0.000 0.815 166 A HN 0.506 nan 8.150 nan 0.000 0.443 167 S N -0.510 115.165 115.700 -0.042 0.000 2.356 167 S HA -0.083 4.382 4.470 -0.008 0.000 0.223 167 S C 1.912 176.495 174.600 -0.029 0.000 1.032 167 S CA 1.448 59.629 58.200 -0.030 0.000 1.005 167 S CB -0.427 62.755 63.200 -0.030 0.000 0.867 167 S HN 0.500 nan 8.310 nan 0.000 0.449 168 L N 0.942 122.142 121.223 -0.038 0.000 2.056 168 L HA -0.041 4.294 4.340 -0.008 0.000 0.207 168 L C 2.357 179.212 176.870 -0.025 0.000 1.078 168 L CA 0.911 55.733 54.840 -0.031 0.000 0.749 168 L CB -0.491 41.544 42.059 -0.039 0.000 0.901 168 L HN 0.321 nan 8.230 nan 0.000 0.433 169 L N -0.539 120.666 121.223 -0.029 0.000 2.083 169 L HA -0.135 4.201 4.340 -0.008 0.000 0.209 169 L C 2.633 179.494 176.870 -0.015 0.000 1.083 169 L CA 1.385 56.213 54.840 -0.020 0.000 0.752 169 L CB -1.093 40.953 42.059 -0.021 0.000 0.899 169 L HN 0.319 nan 8.230 nan 0.000 0.433 170 G N -0.634 108.157 108.800 -0.016 0.000 2.422 170 G HA2 -0.151 3.804 3.960 -0.008 0.000 0.218 170 G HA3 -0.151 3.804 3.960 -0.008 0.000 0.218 170 G C 1.620 176.514 174.900 -0.010 0.000 1.140 170 G CA 0.663 45.756 45.100 -0.012 0.000 0.775 170 G HN 0.455 nan 8.290 nan 0.000 0.545 171 A N -0.229 122.585 122.820 -0.011 0.000 2.208 171 A HA 0.461 4.776 4.320 -0.008 0.000 0.209 171 A C 1.981 179.560 177.584 -0.008 0.000 1.161 171 A CA 1.265 53.296 52.037 -0.009 0.000 0.782 171 A CB -0.445 18.549 19.000 -0.010 0.000 0.816 171 A HN 1.565 nan 8.150 nan 0.000 0.477 172 G N -1.583 107.212 108.800 -0.008 0.000 2.221 172 G HA2 -0.053 3.903 3.960 -0.008 0.000 0.265 172 G HA3 -0.053 3.903 3.960 -0.008 0.000 0.265 172 G C 0.839 175.735 174.900 -0.006 0.000 1.041 172 G CA 0.582 45.678 45.100 -0.006 0.000 0.807 172 G HN 1.403 nan 8.290 nan 0.000 0.502 173 A N -0.972 121.843 122.820 -0.008 0.000 2.218 173 A HA 0.612 4.928 4.320 -0.008 0.000 0.209 173 A C 1.120 178.700 177.584 -0.006 0.000 1.168 173 A CA 0.556 52.589 52.037 -0.007 0.000 0.804 173 A CB 0.220 19.214 19.000 -0.009 0.000 0.834 173 A HN 0.679 nan 8.150 nan 0.000 0.482 174 L N 1.449 122.668 121.223 -0.007 0.000 2.280 174 L HA 0.336 4.672 4.340 -0.008 0.000 0.287 174 L C -0.133 176.736 176.870 -0.002 0.000 1.023 174 L CA -0.694 54.144 54.840 -0.004 0.000 0.819 174 L CB 1.357 43.412 42.059 -0.007 0.000 1.212 174 L HN 0.264 nan 8.230 nan 0.000 0.420 175 R N 3.972 124.473 120.500 0.001 0.000 2.570 175 R HA 0.167 4.503 4.340 -0.008 0.000 0.277 175 R C -2.153 174.148 176.300 0.003 0.000 1.039 175 R CA -1.433 54.668 56.100 0.002 0.000 1.065 175 R CB -0.094 30.208 30.300 0.003 0.000 0.964 175 R HN 0.347 nan 8.270 nan 0.000 0.428 176 P HA 0.164 nan 4.420 nan 0.000 0.276 176 P C -2.385 174.918 177.300 0.005 0.000 1.243 176 P CA -1.273 61.829 63.100 0.004 0.000 0.768 176 P CB 0.229 31.931 31.700 0.003 0.000 0.856 177 P HA 0.206 nan 4.420 nan 0.000 0.272 177 P C -2.164 175.140 177.300 0.007 0.000 1.240 177 P CA -1.052 62.053 63.100 0.009 0.000 0.791 177 P CB -1.106 30.601 31.700 0.012 0.000 0.978 178 P HA 0.199 nan 4.420 nan 0.000 0.268 178 P C 0.520 177.824 177.300 0.007 0.000 1.205 178 P CA 0.608 63.712 63.100 0.006 0.000 0.771 178 P CB 0.178 31.882 31.700 0.005 0.000 0.858 179 G N 2.484 111.288 108.800 0.006 0.000 2.527 179 G HA2 -0.176 3.779 3.960 -0.008 0.000 0.227 179 G HA3 -0.176 3.779 3.960 -0.008 0.000 0.227 179 G C -0.404 174.500 174.900 0.007 0.000 1.291 179 G CA -0.269 44.835 45.100 0.006 0.000 0.904 179 G HN 0.638 nan 8.290 nan 0.000 0.577 180 S N 0.885 116.590 115.700 0.009 0.000 2.558 180 S HA 0.370 4.836 4.470 -0.008 0.000 0.288 180 S C 1.042 175.649 174.600 0.012 0.000 1.318 180 S CA 0.142 58.348 58.200 0.011 0.000 1.056 180 S CB 0.587 63.795 63.200 0.014 0.000 0.853 180 S HN 0.688 nan 8.310 nan 0.000 0.505 181 R N 2.153 122.660 120.500 0.011 0.000 2.615 181 R HA 0.302 4.637 4.340 -0.008 0.000 0.270 181 R C -2.100 174.209 176.300 0.016 0.000 1.081 181 R CA -1.397 54.710 56.100 0.012 0.000 1.154 181 R CB -0.245 30.060 30.300 0.008 0.000 1.063 181 R HN 0.448 nan 8.270 nan 0.000 0.519 182 P HA 0.029 nan 4.420 nan 0.000 0.271 182 P C -0.626 176.687 177.300 0.022 0.000 1.218 182 P CA -0.313 62.802 63.100 0.026 0.000 0.780 182 P CB 0.741 32.458 31.700 0.028 0.000 0.901 183 V N -0.414 119.518 119.914 0.031 0.000 2.481 183 V HA 0.460 4.576 4.120 -0.008 0.000 0.286 183 V C 0.765 176.877 176.094 0.030 0.000 1.042 183 V CA -0.299 62.017 62.300 0.028 0.000 0.928 183 V CB 1.066 32.908 31.823 0.032 0.000 0.986 183 V HN 0.616 nan 8.190 nan 0.000 0.462 184 S N 2.524 118.233 115.700 0.014 0.000 2.526 184 S HA 0.499 4.964 4.470 -0.008 0.000 0.247 184 S C 0.048 174.658 174.600 0.017 0.000 1.076 184 S CA -0.444 57.758 58.200 0.003 0.000 1.105 184 S CB -0.644 62.543 63.200 -0.022 0.000 0.793 184 S HN 0.919 nan 8.310 nan 0.000 0.458 185 Q N 0.345 120.164 119.800 0.031 0.000 2.527 185 Q HA 0.399 4.734 4.340 -0.008 0.000 0.280 185 Q C -3.112 172.909 176.000 0.036 0.000 0.977 185 Q CA -1.755 54.066 55.803 0.030 0.000 0.837 185 Q CB 1.897 30.649 28.738 0.023 0.000 1.454 185 Q HN 0.172 nan 8.270 nan 0.000 0.387 186 P HA 0.056 nan 4.420 nan 0.000 0.270 186 P C -0.734 176.584 177.300 0.030 0.000 1.223 186 P CA -0.337 62.782 63.100 0.030 0.000 0.785 186 P CB 0.322 32.036 31.700 0.024 0.000 0.923 187 C N 0.209 119.528 119.300 0.031 0.000 2.350 187 C HA 0.455 4.910 4.460 -0.008 0.000 0.348 187 C C 0.691 175.701 174.990 0.034 0.000 1.260 187 C CA -1.169 57.870 59.018 0.035 0.000 1.966 187 C CB -0.117 27.647 27.740 0.041 0.000 2.380 187 C HN 0.666 nan 8.230 nan 0.000 0.535 188 c N 6.309 124.932 118.600 0.038 0.000 2.619 188 c HA 0.528 5.093 4.570 -0.008 0.000 0.389 188 c C 0.313 174.431 174.090 0.045 0.000 1.314 188 c CA 0.302 56.651 56.329 0.034 0.000 1.678 188 c CB -1.632 40.901 42.510 0.038 0.000 2.398 188 c HN 0.960 nan 8.230 nan 0.000 0.582 189 R N 5.317 125.835 120.500 0.029 0.000 2.837 189 R HA 0.559 4.895 4.340 -0.008 0.000 0.271 189 R C -2.875 173.422 176.300 -0.006 0.000 0.993 189 R CA -2.141 53.981 56.100 0.037 0.000 0.931 189 R CB 1.384 31.712 30.300 0.047 0.000 1.206 189 R HN 0.375 nan 8.270 nan 0.000 0.474 190 P HA 0.173 nan 4.420 nan 0.000 0.274 190 P C 0.439 177.609 177.300 -0.217 0.000 1.231 190 P CA -0.046 62.951 63.100 -0.172 0.000 0.790 190 P CB 0.686 32.221 31.700 -0.275 0.000 0.951 191 T N -1.358 113.023 114.554 -0.287 0.000 2.959 191 T HA 0.319 4.665 4.350 -0.008 0.000 0.254 191 T C 0.599 175.141 174.700 -0.263 0.000 1.003 191 T CA -0.095 61.889 62.100 -0.193 0.000 0.950 191 T CB 0.317 69.119 68.868 -0.111 0.000 1.090 191 T HN 0.258 nan 8.240 nan 0.000 0.503 192 R N -0.425 119.785 120.500 -0.483 0.000 2.739 192 R HA 0.648 4.984 4.340 -0.008 0.000 0.271 192 R C -1.985 173.914 176.300 -0.668 0.000 1.010 192 R CA -0.766 55.101 56.100 -0.388 0.000 0.897 192 R CB 1.841 32.035 30.300 -0.176 0.000 1.236 192 R HN 0.214 nan 8.270 nan 0.000 0.466 193 Y N -0.267 120.026 120.300 -0.012 0.000 2.615 193 Y HA 0.333 4.879 4.550 -0.006 0.000 0.341 193 Y C -0.187 175.708 175.900 -0.009 0.000 1.089 193 Y CA -1.014 57.077 58.100 -0.015 0.000 1.049 193 Y CB 2.180 40.641 38.460 0.003 0.000 1.296 193 Y HN 0.582 nan 8.280 nan 0.000 0.470 194 E N 0.777 121.076 120.200 0.165 0.000 2.392 194 E HA 0.873 5.219 4.350 -0.008 0.000 0.269 194 E C -1.255 175.414 176.600 0.114 0.000 0.924 194 E CA -1.473 54.991 56.400 0.106 0.000 0.784 194 E CB 2.186 31.919 29.700 0.056 0.000 1.292 194 E HN 0.694 nan 8.360 nan 0.000 0.447 195 A N 0.949 123.825 122.820 0.094 0.000 2.386 195 A HA 0.431 4.747 4.320 -0.008 0.000 0.246 195 A C -0.272 177.396 177.584 0.140 0.000 1.089 195 A CA -0.433 51.668 52.037 0.107 0.000 0.790 195 A CB 0.562 19.609 19.000 0.078 0.000 1.042 195 A HN 0.339 nan 8.150 nan 0.000 0.497 196 V N 1.136 121.164 119.914 0.190 0.000 2.540 196 V HA 0.570 4.686 4.120 -0.008 0.000 0.302 196 V C -0.111 176.157 176.094 0.291 0.000 1.035 196 V CA -0.270 62.189 62.300 0.264 0.000 0.873 196 V CB 1.875 33.900 31.823 0.336 0.000 0.992 196 V HN 0.941 nan 8.190 nan 0.000 0.428 197 S N 4.755 120.644 115.700 0.315 0.000 2.548 197 S HA 0.964 5.429 4.470 -0.008 0.000 0.286 197 S C -0.959 173.910 174.600 0.448 0.000 1.098 197 S CA -0.589 57.774 58.200 0.271 0.000 0.930 197 S CB 1.904 65.243 63.200 0.231 0.000 1.070 197 S HN 0.752 nan 8.310 nan 0.000 0.480 198 F N -1.352 118.757 119.950 0.266 0.000 2.770 198 F HA 0.632 5.154 4.527 -0.008 0.000 0.313 198 F C -1.614 173.979 175.800 -0.344 0.000 1.154 198 F CA -1.371 56.605 58.000 -0.040 0.000 0.923 198 F CB 0.906 39.891 39.000 -0.025 0.000 1.301 198 F HN 0.358 nan 8.300 nan 0.000 0.449 199 M N 2.705 122.024 119.600 -0.469 0.000 2.209 199 M HA 0.304 4.779 4.480 -0.008 0.000 0.355 199 M C -0.806 175.437 176.300 -0.095 0.000 1.171 199 M CA -0.652 54.302 55.300 -0.577 0.000 1.069 199 M CB 1.245 33.357 32.600 -0.814 0.000 1.622 199 M HN 0.751 nan 8.290 nan 0.000 0.459 200 D N 1.991 122.347 120.400 -0.073 0.000 2.433 200 D HA 0.136 4.772 4.640 -0.008 0.000 0.255 200 D C 1.140 177.440 176.300 0.000 0.000 1.226 200 D CA -0.705 53.341 54.000 0.077 0.000 1.015 200 D CB 0.439 41.287 40.800 0.080 0.000 1.091 200 D HN 0.435 nan 8.370 nan 0.000 0.527 201 V N -2.108 117.822 119.914 0.027 0.000 2.828 201 V HA -0.170 3.946 4.120 -0.008 0.000 0.260 201 V C 0.966 177.054 176.094 -0.011 0.000 1.101 201 V CA 1.377 63.678 62.300 0.001 0.000 1.123 201 V CB -0.920 30.910 31.823 0.012 0.000 0.704 201 V HN 0.480 nan 8.190 nan 0.000 0.493 202 N N -0.085 118.609 118.700 -0.010 0.000 2.270 202 N HA 0.131 4.867 4.740 -0.008 0.000 0.198 202 N C 0.668 176.154 175.510 -0.040 0.000 1.117 202 N CA 0.789 53.830 53.050 -0.016 0.000 0.845 202 N CB 0.762 39.249 38.487 0.000 0.000 0.980 202 N HN 0.583 nan 8.380 nan 0.000 0.486 203 S N -0.310 115.345 115.700 -0.075 0.000 3.586 203 S HA -0.124 4.342 4.470 -0.008 0.000 0.309 203 S C 0.009 174.531 174.600 -0.131 0.000 1.195 203 S CA 0.705 58.832 58.200 -0.121 0.000 0.895 203 S CB -1.564 61.591 63.200 -0.074 0.000 0.983 203 S HN 0.338 nan 8.310 nan 0.000 0.563 204 T N 1.069 115.549 114.554 -0.123 0.000 2.799 204 T HA 0.387 4.732 4.350 -0.008 0.000 0.286 204 T C 0.095 174.696 174.700 -0.165 0.000 0.973 204 T CA -0.320 61.726 62.100 -0.090 0.000 1.035 204 T CB 0.465 69.296 68.868 -0.062 0.000 0.932 204 T HN 0.345 nan 8.240 nan 0.000 0.469 205 W N 3.662 124.873 121.300 -0.147 0.000 2.253 205 W HA 0.341 4.997 4.660 -0.006 0.000 0.322 205 W C 0.763 177.081 176.519 -0.335 0.000 1.342 205 W CA -0.507 56.710 57.345 -0.215 0.000 1.218 205 W CB 0.542 29.915 29.460 -0.145 0.000 1.205 205 W HN 0.186 nan 8.180 nan 0.000 0.551 206 R N 1.909 122.216 120.500 -0.321 0.000 2.740 206 R HA 0.572 4.907 4.340 -0.008 0.000 0.282 206 R C -0.683 175.342 176.300 -0.458 0.000 0.969 206 R CA -1.002 54.766 56.100 -0.554 0.000 0.918 206 R CB 1.722 31.381 30.300 -1.069 0.000 1.175 206 R HN 0.364 nan 8.270 nan 0.000 0.464 207 T N -0.005 114.413 114.554 -0.226 0.000 2.916 207 T HA 0.515 4.860 4.350 -0.008 0.000 0.298 207 T C -1.321 173.393 174.700 0.022 0.000 1.031 207 T CA -0.508 61.551 62.100 -0.068 0.000 0.993 207 T CB 1.228 70.082 68.868 -0.022 0.000 1.045 207 T HN 0.155 nan 8.240 nan 0.000 0.454 208 V N 5.286 125.267 119.914 0.112 0.000 2.407 208 V HA 0.411 4.526 4.120 -0.008 0.000 0.291 208 V C -0.225 175.937 176.094 0.112 0.000 1.018 208 V CA -1.026 61.355 62.300 0.136 0.000 0.842 208 V CB 1.602 33.552 31.823 0.211 0.000 0.996 208 V HN 0.900 nan 8.190 nan 0.000 0.426 209 D N 3.915 124.358 120.400 0.072 0.000 2.382 209 D HA 0.209 4.845 4.640 -0.008 0.000 0.240 209 D C 0.895 177.219 176.300 0.040 0.000 1.146 209 D CA -0.068 53.964 54.000 0.054 0.000 0.897 209 D CB 0.436 41.254 40.800 0.031 0.000 1.197 209 D HN 0.507 nan 8.370 nan 0.000 0.432 210 R N 0.180 120.708 120.500 0.047 0.000 3.610 210 R HA -0.208 4.127 4.340 -0.008 0.000 0.274 210 R C 1.012 177.297 176.300 -0.024 0.000 1.123 210 R CA 0.064 56.166 56.100 0.003 0.000 0.747 210 R CB -1.576 28.623 30.300 -0.168 0.000 1.149 210 R HN 0.503 nan 8.270 nan 0.000 0.471 211 L N -0.957 120.329 121.223 0.106 0.000 2.307 211 L HA 0.078 4.414 4.340 -0.008 0.000 0.211 211 L C 0.876 177.878 176.870 0.220 0.000 1.099 211 L CA 0.795 55.749 54.840 0.189 0.000 0.816 211 L CB 0.322 42.547 42.059 0.277 0.000 0.952 211 L HN 0.172 nan 8.230 nan 0.000 0.455 212 S N -0.386 115.391 115.700 0.128 0.000 2.473 212 S HA 0.643 5.108 4.470 -0.008 0.000 0.307 212 S C -0.090 174.501 174.600 -0.015 0.000 1.094 212 S CA -0.785 57.334 58.200 -0.136 0.000 1.070 212 S CB 1.524 64.655 63.200 -0.116 0.000 1.019 212 S HN 0.201 nan 8.310 nan 0.000 0.480 213 A N 2.849 125.582 122.820 -0.144 0.000 2.462 213 A HA 0.468 4.783 4.320 -0.008 0.000 0.243 213 A C 1.239 178.717 177.584 -0.178 0.000 1.076 213 A CA 0.365 52.293 52.037 -0.182 0.000 0.773 213 A CB -0.052 18.836 19.000 -0.185 0.000 1.010 213 A HN 1.086 nan 8.150 nan 0.000 0.493 214 T N -1.853 112.582 114.554 -0.197 0.000 3.004 214 T HA 0.594 4.939 4.350 -0.008 0.000 0.266 214 T C 0.214 174.829 174.700 -0.142 0.000 0.986 214 T CA 0.621 62.638 62.100 -0.138 0.000 0.902 214 T CB 0.001 68.814 68.868 -0.092 0.000 1.118 214 T HN 1.859 nan 8.240 nan 0.000 0.522 215 A N -0.046 122.664 122.820 -0.183 0.000 2.594 215 A HA 0.715 5.030 4.320 -0.008 0.000 0.295 215 A C -0.959 176.529 177.584 -0.159 0.000 1.071 215 A CA -0.862 51.086 52.037 -0.148 0.000 0.685 215 A CB 1.054 19.981 19.000 -0.122 0.000 1.285 215 A HN 0.428 nan 8.150 nan 0.000 0.405 216 c N -0.241 118.291 118.600 -0.114 0.000 2.848 216 c HA 1.052 5.617 4.570 -0.008 0.000 0.317 216 c C 0.747 174.800 174.090 -0.062 0.000 1.260 216 c CA 0.063 56.338 56.329 -0.090 0.000 1.656 216 c CB 1.674 44.139 42.510 -0.074 0.000 2.174 216 c HN 1.540 nan 8.230 nan 0.000 0.479 217 G N -0.680 108.095 108.800 -0.042 0.000 2.660 217 G HA2 0.567 4.522 3.960 -0.008 0.000 0.290 217 G HA3 0.567 4.522 3.960 -0.008 0.000 0.290 217 G C -1.777 173.117 174.900 -0.010 0.000 1.432 217 G CA -0.254 44.830 45.100 -0.026 0.000 0.807 217 G HN 0.809 nan 8.290 nan 0.000 0.485 218 c N 0.931 119.529 118.600 -0.004 0.000 2.246 218 c HA 0.697 5.262 4.570 -0.008 0.000 0.329 218 c C 0.214 174.309 174.090 0.008 0.000 1.221 218 c CA -0.346 55.986 56.329 0.005 0.000 1.697 218 c CB -1.343 41.171 42.510 0.006 0.000 2.312 218 c HN 0.513 nan 8.230 nan 0.000 0.509 219 L N 0.000 121.231 121.223 0.014 0.000 2.949 219 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 219 L CA 0.000 54.850 54.840 0.016 0.000 0.813 219 L CB 0.000 42.071 42.059 0.020 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502