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 1gxq_1_A DATA FIRST_RESID 125 DATA SEQUENCE PMAVEEVIEM QGLSLDPTSH RVMAGEEPLE MGPTEFKLLH FFMTHPERVY DATA SEQUENCE SREQLLNHVW GTNVYVEDRT VDVHIRRLRK ALEPGGHDRM VQTVRGTGYR DATA SEQUENCE FSTRF 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 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P C 0.000 177.300 177.300 -0.001 0.000 1.155 125 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 125 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 126 M N 2.433 122.033 119.600 0.001 0.000 3.596 126 M HA 0.554 5.189 4.480 0.258 0.000 0.212 126 M C -0.661 175.641 176.300 0.004 0.000 1.519 126 M CA 0.331 55.632 55.300 0.002 0.000 1.670 126 M CB -0.384 32.217 32.600 0.002 0.000 1.113 126 M HN 0.473 nan 8.290 nan 0.000 0.565 127 A N 1.658 124.482 122.820 0.006 0.000 2.547 127 A HA 0.417 4.892 4.320 0.258 0.000 0.300 127 A C 0.289 177.882 177.584 0.015 0.000 1.061 127 A CA -0.576 51.467 52.037 0.010 0.000 0.808 127 A CB 0.256 19.262 19.000 0.009 0.000 1.304 127 A HN 0.586 nan 8.150 nan 0.000 0.393 128 V N 0.386 120.311 119.914 0.019 0.000 2.237 128 V HA -0.090 4.185 4.120 0.258 0.000 0.245 128 V C 1.283 177.401 176.094 0.041 0.000 1.046 128 V CA 2.496 64.813 62.300 0.029 0.000 1.007 128 V CB -0.891 30.949 31.823 0.029 0.000 0.638 128 V HN 0.778 nan 8.190 nan 0.000 0.445 129 E N 0.635 120.856 120.200 0.035 0.000 2.403 129 E HA 0.177 4.681 4.350 0.258 0.000 0.187 129 E C 0.715 177.329 176.600 0.023 0.000 1.073 129 E CA -0.062 56.361 56.400 0.037 0.000 0.888 129 E CB -0.343 29.378 29.700 0.036 0.000 1.035 129 E HN 0.838 nan 8.360 nan 0.000 0.471 130 E N 0.492 120.703 120.200 0.019 0.000 2.415 130 E HA 0.017 4.522 4.350 0.258 0.000 0.262 130 E C -0.437 176.165 176.600 0.003 0.000 1.038 130 E CA -0.306 56.101 56.400 0.011 0.000 0.921 130 E CB 0.737 30.443 29.700 0.010 0.000 0.950 130 E HN -0.131 nan 8.360 nan 0.000 0.438 131 V N 5.257 125.171 119.914 -0.001 0.000 2.529 131 V HA -0.003 4.271 4.120 0.258 0.000 0.292 131 V C 0.211 176.297 176.094 -0.014 0.000 1.028 131 V CA 0.120 62.414 62.300 -0.011 0.000 1.074 131 V CB 0.173 31.994 31.823 -0.003 0.000 0.958 131 V HN 0.465 nan 8.190 nan 0.000 0.481 132 I N 5.084 125.635 120.570 -0.031 0.000 2.428 132 I HA 0.443 4.768 4.170 0.258 0.000 0.289 132 I C 0.254 176.358 176.117 -0.021 0.000 1.019 132 I CA 0.368 61.653 61.300 -0.025 0.000 1.351 132 I CB 0.863 38.840 38.000 -0.038 0.000 1.412 132 I HN 0.591 nan 8.210 nan 0.000 0.513 133 E N 7.310 127.511 120.200 0.001 0.000 2.314 133 E HA 0.655 5.160 4.350 0.258 0.000 0.272 133 E C -1.702 174.927 176.600 0.049 0.000 0.884 133 E CA -0.744 55.665 56.400 0.016 0.000 0.753 133 E CB 1.979 31.688 29.700 0.016 0.000 1.213 133 E HN 0.566 nan 8.360 nan 0.000 0.432 134 M N 3.236 122.883 119.600 0.078 0.000 2.274 134 M HA 0.107 4.742 4.480 0.258 0.000 0.272 134 M C -0.763 175.638 176.300 0.168 0.000 1.053 134 M CA -0.513 54.867 55.300 0.134 0.000 0.978 134 M CB 2.012 34.743 32.600 0.218 0.000 1.836 134 M HN 0.502 nan 8.290 nan 0.000 0.484 135 Q N 1.440 121.333 119.800 0.155 0.000 2.457 135 Q HA -0.191 4.303 4.340 0.258 0.000 0.283 135 Q C 0.771 176.940 176.000 0.283 0.000 1.234 135 Q CA 2.234 58.156 55.803 0.198 0.000 0.877 135 Q CB -1.463 27.431 28.738 0.259 0.000 1.250 135 Q HN 1.311 nan 8.270 nan 0.000 0.481 136 G N -2.227 106.681 108.800 0.180 0.000 2.217 136 G HA2 -0.319 3.795 3.960 0.258 0.000 0.246 136 G HA3 -0.319 3.795 3.960 0.258 0.000 0.246 136 G C -0.251 174.650 174.900 0.002 0.000 0.990 136 G CA 0.012 45.213 45.100 0.168 0.000 0.627 136 G HN 0.591 nan 8.290 nan 0.000 0.522 137 L N 2.775 123.931 121.223 -0.111 0.000 2.265 137 L HA 0.744 5.239 4.340 0.258 0.000 0.288 137 L C 0.523 177.336 176.870 -0.095 0.000 1.058 137 L CA 0.055 54.720 54.840 -0.291 0.000 0.809 137 L CB 1.466 43.326 42.059 -0.332 0.000 1.179 137 L HN 0.603 nan 8.230 nan 0.000 0.429 138 S N 5.310 120.959 115.700 -0.086 0.000 2.536 138 S HA 0.778 5.403 4.470 0.258 0.000 0.298 138 S C -0.858 173.710 174.600 -0.054 0.000 1.083 138 S CA -0.847 57.324 58.200 -0.047 0.000 0.995 138 S CB 1.742 64.928 63.200 -0.022 0.000 1.058 138 S HN 0.741 nan 8.310 nan 0.000 0.488 139 L N 1.995 123.178 121.223 -0.066 0.000 2.406 139 L HA 0.557 5.052 4.340 0.258 0.000 0.272 139 L C -1.707 175.132 176.870 -0.053 0.000 0.980 139 L CA -0.382 54.407 54.840 -0.085 0.000 0.831 139 L CB 1.722 43.624 42.059 -0.261 0.000 1.253 139 L HN 0.807 nan 8.230 nan 0.000 0.406 140 D N 6.411 126.837 120.400 0.043 0.000 2.443 140 D HA 0.341 5.136 4.640 0.258 0.000 0.221 140 D C -1.951 174.406 176.300 0.094 0.000 1.097 140 D CA -2.206 51.821 54.000 0.045 0.000 0.865 140 D CB 2.032 42.861 40.800 0.049 0.000 1.034 140 D HN 0.277 nan 8.370 nan 0.000 0.511 141 P HA -0.088 nan 4.420 nan 0.000 0.219 141 P C 1.039 178.431 177.300 0.154 0.000 1.146 141 P CA 1.091 64.209 63.100 0.029 0.000 0.808 141 P CB 0.424 32.099 31.700 -0.043 0.000 0.779 142 T N -1.263 113.351 114.554 0.101 0.000 2.809 142 T HA -0.082 4.423 4.350 0.258 0.000 0.260 142 T C 1.872 176.609 174.700 0.061 0.000 1.039 142 T CA 1.862 64.008 62.100 0.076 0.000 1.141 142 T CB -0.690 68.198 68.868 0.033 0.000 0.869 142 T HN 0.221 nan 8.240 nan 0.000 0.437 143 S N -0.177 115.557 115.700 0.057 0.000 2.517 143 S HA 0.072 4.697 4.470 0.258 0.000 0.214 143 S C 0.530 175.142 174.600 0.021 0.000 0.991 143 S CA -0.073 58.129 58.200 0.004 0.000 0.906 143 S CB -0.533 62.667 63.200 0.000 0.000 0.789 143 S HN 0.671 nan 8.310 nan 0.000 0.513 144 H N 0.439 119.395 119.070 -0.189 0.000 2.862 144 H HA -0.126 4.588 4.556 0.262 0.000 0.290 144 H C 0.226 175.437 175.328 -0.194 0.000 1.211 144 H CA 0.555 56.315 56.048 -0.480 0.000 1.140 144 H CB -1.042 28.217 29.762 -0.839 0.000 1.341 144 H HN 0.509 nan 8.280 nan 0.000 0.392 145 R N 1.104 121.655 120.500 0.085 0.000 2.254 145 R HA 0.483 4.978 4.340 0.258 0.000 0.318 145 R C -0.689 175.689 176.300 0.131 0.000 1.031 145 R CA -0.463 55.685 56.100 0.081 0.000 0.905 145 R CB 1.014 31.338 30.300 0.041 0.000 1.050 145 R HN 0.028 nan 8.270 nan 0.000 0.456 146 V N 6.441 126.428 119.914 0.122 0.000 2.495 146 V HA 0.507 4.782 4.120 0.258 0.000 0.298 146 V C -0.169 175.943 176.094 0.030 0.000 1.031 146 V CA -0.631 61.717 62.300 0.080 0.000 0.871 146 V CB 1.763 33.648 31.823 0.103 0.000 0.988 146 V HN 0.827 nan 8.190 nan 0.000 0.432 147 M N 3.298 122.891 119.600 -0.011 0.000 2.484 147 M HA 0.693 5.328 4.480 0.258 0.000 0.289 147 M C -0.604 175.652 176.300 -0.074 0.000 1.206 147 M CA -0.596 54.692 55.300 -0.019 0.000 0.892 147 M CB 2.544 35.143 32.600 -0.001 0.000 1.712 147 M HN 0.611 nan 8.290 nan 0.000 0.462 148 A N 2.076 124.874 122.820 -0.038 0.000 2.582 148 A HA 0.709 5.184 4.320 0.258 0.000 0.336 148 A C 0.761 178.383 177.584 0.062 0.000 1.445 148 A CA 0.429 52.455 52.037 -0.020 0.000 0.997 148 A CB -0.685 18.401 19.000 0.143 0.000 1.148 148 A HN 1.204 nan 8.150 nan 0.000 0.514 149 G N 2.072 110.897 108.800 0.042 0.000 2.609 149 G HA2 -0.307 3.808 3.960 0.258 0.000 0.288 149 G HA3 -0.307 3.808 3.960 0.258 0.000 0.288 149 G C 0.620 175.539 174.900 0.032 0.000 1.211 149 G CA 0.721 45.853 45.100 0.053 0.000 0.963 149 G HN 0.641 nan 8.290 nan 0.000 0.541 150 E N 0.935 121.156 120.200 0.035 0.000 2.526 150 E HA 0.182 4.686 4.350 0.258 0.000 0.208 150 E C -0.120 176.496 176.600 0.026 0.000 0.997 150 E CA -0.246 56.170 56.400 0.026 0.000 0.961 150 E CB 0.542 30.256 29.700 0.024 0.000 1.030 150 E HN 0.377 nan 8.360 nan 0.000 0.483 151 E N 2.682 122.902 120.200 0.033 0.000 2.229 151 E HA 0.161 4.666 4.350 0.258 0.000 0.283 151 E C -2.306 174.312 176.600 0.030 0.000 1.030 151 E CA -2.293 54.127 56.400 0.033 0.000 0.836 151 E CB 1.095 30.822 29.700 0.043 0.000 1.068 151 E HN 0.066 nan 8.360 nan 0.000 0.401 152 P HA 0.218 nan 4.420 nan 0.000 0.278 152 P C -0.428 176.892 177.300 0.033 0.000 1.238 152 P CA -0.219 62.897 63.100 0.027 0.000 0.794 152 P CB 1.068 32.782 31.700 0.022 0.000 0.955 153 L N 1.769 123.015 121.223 0.038 0.000 2.333 153 L HA 0.481 4.976 4.340 0.258 0.000 0.269 153 L C 0.560 177.461 176.870 0.052 0.000 1.010 153 L CA -0.868 54.000 54.840 0.046 0.000 0.818 153 L CB 1.774 43.862 42.059 0.049 0.000 1.306 153 L HN 0.227 nan 8.230 nan 0.000 0.430 154 E N 4.177 124.408 120.200 0.051 0.000 2.145 154 E HA 0.613 5.118 4.350 0.258 0.000 0.270 154 E C -0.896 175.742 176.600 0.063 0.000 0.906 154 E CA -0.254 56.176 56.400 0.050 0.000 0.761 154 E CB 2.184 31.907 29.700 0.037 0.000 1.116 154 E HN 0.560 nan 8.360 nan 0.000 0.408 155 M N -0.339 119.306 119.600 0.074 0.000 2.603 155 M HA 0.663 5.298 4.480 0.258 0.000 0.275 155 M C -0.061 176.289 176.300 0.085 0.000 1.226 155 M CA -1.037 54.316 55.300 0.089 0.000 0.870 155 M CB 1.494 34.163 32.600 0.115 0.000 1.716 155 M HN 0.320 nan 8.290 nan 0.000 0.482 156 G N 0.807 109.658 108.800 0.085 0.000 2.621 156 G HA2 0.527 4.642 3.960 0.258 0.000 0.271 156 G HA3 0.527 4.642 3.960 0.258 0.000 0.271 156 G C -1.879 173.063 174.900 0.069 0.000 1.236 156 G CA -1.214 43.926 45.100 0.066 0.000 0.958 156 G HN 0.658 nan 8.290 nan 0.000 0.512 157 P HA -0.095 nan 4.420 nan 0.000 0.217 157 P C 1.648 178.937 177.300 -0.019 0.000 1.150 157 P CA 1.506 64.622 63.100 0.027 0.000 0.832 157 P CB 0.059 31.753 31.700 -0.011 0.000 0.787 158 T N 0.375 114.857 114.554 -0.121 0.000 2.777 158 T HA -0.106 4.399 4.350 0.258 0.000 0.266 158 T C 1.704 176.258 174.700 -0.242 0.000 1.040 158 T CA 1.540 63.436 62.100 -0.340 0.000 1.141 158 T CB -0.534 68.012 68.868 -0.537 0.000 0.868 158 T HN 0.182 nan 8.240 nan 0.000 0.444 159 E N 0.742 120.917 120.200 -0.042 0.000 2.110 159 E HA -0.005 4.500 4.350 0.258 0.000 0.193 159 E C 1.644 178.257 176.600 0.021 0.000 0.988 159 E CA 0.624 57.044 56.400 0.034 0.000 0.804 159 E CB -0.474 29.291 29.700 0.108 0.000 0.745 159 E HN 0.498 nan 8.360 nan 0.000 0.458 160 F N 1.499 121.398 119.950 -0.085 0.000 2.134 160 F HA -0.165 4.499 4.527 0.229 0.000 0.299 160 F C 2.104 177.831 175.800 -0.122 0.000 1.097 160 F CA 1.577 59.512 58.000 -0.108 0.000 1.264 160 F CB 0.055 38.974 39.000 -0.135 0.000 1.001 160 F HN -0.135 nan 8.300 nan 0.000 0.479 161 K N 0.288 120.675 120.400 -0.021 0.000 2.057 161 K HA -0.161 4.314 4.320 0.258 0.000 0.206 161 K C 2.272 178.743 176.600 -0.215 0.000 1.050 161 K CA 1.330 57.549 56.287 -0.114 0.000 0.935 161 K CB -0.362 32.023 32.500 -0.190 0.000 0.715 161 K HN 0.386 nan 8.250 nan 0.000 0.439 162 L N 0.886 121.956 121.223 -0.254 0.000 2.027 162 L HA -0.185 4.310 4.340 0.258 0.000 0.206 162 L C 2.360 179.150 176.870 -0.133 0.000 1.074 162 L CA 0.897 55.590 54.840 -0.246 0.000 0.745 162 L CB -0.259 41.715 42.059 -0.143 0.000 0.898 162 L HN 0.277 nan 8.230 nan 0.000 0.433 163 L N -0.666 120.494 121.223 -0.105 0.000 2.046 163 L HA -0.285 4.210 4.340 0.258 0.000 0.208 163 L C 2.482 179.199 176.870 -0.255 0.000 1.077 163 L CA 1.887 56.645 54.840 -0.136 0.000 0.747 163 L CB -0.833 41.102 42.059 -0.207 0.000 0.896 163 L HN 0.305 nan 8.230 nan 0.000 0.432 164 H N -1.833 116.949 119.070 -0.480 0.000 2.352 164 H HA -0.268 4.297 4.556 0.014 0.000 0.299 164 H C 2.139 177.303 175.328 -0.273 0.000 1.097 164 H CA 1.749 57.528 56.048 -0.448 0.000 1.311 164 H CB -0.125 29.342 29.762 -0.493 0.000 1.377 164 H HN 0.474 nan 8.280 nan 0.000 0.504 165 F N 0.561 120.298 119.950 -0.354 0.000 2.102 165 F HA -0.226 4.447 4.527 0.244 0.000 0.298 165 F C 1.750 177.375 175.800 -0.292 0.000 1.105 165 F CA 1.252 58.998 58.000 -0.422 0.000 1.239 165 F CB -0.583 38.039 39.000 -0.631 0.000 0.991 165 F HN 0.058 nan 8.300 nan 0.000 0.474 166 F N 0.619 120.344 119.950 -0.375 0.000 2.102 166 F HA -0.203 4.481 4.527 0.261 0.000 0.298 166 F C 2.396 177.838 175.800 -0.595 0.000 1.105 166 F CA 1.627 59.344 58.000 -0.471 0.000 1.239 166 F CB -1.056 37.659 39.000 -0.475 0.000 0.991 166 F HN -0.007 nan 8.300 nan 0.000 0.474 167 M N -0.631 118.682 119.600 -0.480 0.000 2.460 167 M HA -0.108 4.527 4.480 0.258 0.000 0.263 167 M C 1.567 177.767 176.300 -0.167 0.000 1.071 167 M CA 1.771 56.862 55.300 -0.348 0.000 1.096 167 M CB -0.592 31.830 32.600 -0.297 0.000 1.408 167 M HN 0.216 nan 8.290 nan 0.000 0.463 168 T N -4.897 109.518 114.554 -0.232 0.000 3.054 168 T HA 0.087 4.592 4.350 0.258 0.000 0.255 168 T C 0.183 174.587 174.700 -0.493 0.000 1.035 168 T CA 0.062 61.989 62.100 -0.289 0.000 0.941 168 T CB -0.150 68.528 68.868 -0.316 0.000 1.026 168 T HN 0.347 nan 8.240 nan 0.000 0.533 169 H N 1.995 120.797 119.070 -0.446 0.000 2.616 169 H HA 0.382 5.081 4.556 0.239 0.000 0.229 169 H C -2.783 172.524 175.328 -0.035 0.000 1.418 169 H CA -1.739 54.088 56.048 -0.369 0.000 1.248 169 H CB 0.656 29.808 29.762 -1.017 0.000 1.822 169 H HN 0.299 nan 8.280 nan 0.000 0.522 170 P HA 0.036 nan 4.420 nan 0.000 0.272 170 P C 0.346 177.787 177.300 0.236 0.000 1.240 170 P CA 0.187 63.443 63.100 0.259 0.000 0.791 170 P CB 1.566 33.399 31.700 0.221 0.000 0.978 171 E N -2.518 117.822 120.200 0.232 0.000 5.171 171 E HA -0.265 4.240 4.350 0.258 0.000 0.184 171 E C 0.736 177.423 176.600 0.145 0.000 1.101 171 E CA 1.607 58.098 56.400 0.152 0.000 2.026 171 E CB -1.529 28.229 29.700 0.097 0.000 1.810 171 E HN 0.702 nan 8.360 nan 0.000 0.414 172 R N 1.616 122.218 120.500 0.171 0.000 2.594 172 R HA 0.358 4.853 4.340 0.258 0.000 0.272 172 R C 0.032 176.365 176.300 0.055 0.000 1.074 172 R CA 0.112 56.244 56.100 0.054 0.000 1.105 172 R CB 1.036 31.313 30.300 -0.039 0.000 1.008 172 R HN 0.033 nan 8.270 nan 0.000 0.472 173 V N 5.070 124.936 119.914 -0.080 0.000 2.546 173 V HA 0.339 4.614 4.120 0.258 0.000 0.284 173 V C -1.379 174.583 176.094 -0.220 0.000 1.050 173 V CA -0.224 62.078 62.300 0.004 0.000 0.981 173 V CB 0.813 32.639 31.823 0.007 0.000 0.990 173 V HN 0.702 nan 8.190 nan 0.000 0.474 174 Y N 3.866 124.314 120.300 0.246 0.000 2.425 174 Y HA 0.539 5.251 4.550 0.270 0.000 0.344 174 Y C 0.635 176.633 175.900 0.163 0.000 0.969 174 Y CA -0.528 57.690 58.100 0.197 0.000 1.052 174 Y CB 2.154 40.741 38.460 0.211 0.000 1.215 174 Y HN 0.799 nan 8.280 nan 0.000 0.451 175 S N 1.667 117.502 115.700 0.224 0.000 2.600 175 S HA 0.304 4.929 4.470 0.258 0.000 0.265 175 S C 1.017 175.717 174.600 0.166 0.000 1.325 175 S CA -0.725 57.563 58.200 0.146 0.000 1.002 175 S CB 1.130 64.381 63.200 0.085 0.000 0.921 175 S HN 0.818 nan 8.310 nan 0.000 0.554 176 R N 0.568 121.144 120.500 0.126 0.000 2.096 176 R HA -0.113 4.381 4.340 0.258 0.000 0.235 176 R C 2.405 178.709 176.300 0.006 0.000 1.127 176 R CA 1.615 57.770 56.100 0.092 0.000 0.968 176 R CB -0.395 29.942 30.300 0.062 0.000 0.861 176 R HN 0.919 nan 8.270 nan 0.000 0.440 177 E N 1.152 121.360 120.200 0.014 0.000 2.077 177 E HA -0.258 4.247 4.350 0.258 0.000 0.193 177 E C 1.826 178.436 176.600 0.017 0.000 0.989 177 E CA 1.377 57.774 56.400 -0.004 0.000 0.800 177 E CB 0.138 29.845 29.700 0.011 0.000 0.746 177 E HN 0.413 nan 8.360 nan 0.000 0.452 178 Q N 0.128 119.970 119.800 0.071 0.000 2.079 178 Q HA -0.108 4.387 4.340 0.258 0.000 0.200 178 Q C 2.467 178.463 176.000 -0.007 0.000 0.974 178 Q CA 1.245 57.119 55.803 0.117 0.000 0.840 178 Q CB -0.037 28.861 28.738 0.266 0.000 0.898 178 Q HN 0.357 nan 8.270 nan 0.000 0.430 179 L N 0.364 121.532 121.223 -0.092 0.000 2.093 179 L HA -0.181 4.314 4.340 0.258 0.000 0.208 179 L C 2.269 179.121 176.870 -0.030 0.000 1.085 179 L CA 0.802 55.479 54.840 -0.272 0.000 0.755 179 L CB -0.344 41.630 42.059 -0.141 0.000 0.904 179 L HN 0.262 nan 8.230 nan 0.000 0.435 180 L N -0.393 120.815 121.223 -0.025 0.000 2.046 180 L HA -0.201 4.294 4.340 0.258 0.000 0.208 180 L C 2.406 179.336 176.870 0.100 0.000 1.077 180 L CA 1.088 55.925 54.840 -0.005 0.000 0.747 180 L CB -0.578 41.354 42.059 -0.212 0.000 0.896 180 L HN 0.387 nan 8.230 nan 0.000 0.432 181 N N -0.600 118.102 118.700 0.004 0.000 2.142 181 N HA -0.185 4.710 4.740 0.258 0.000 0.186 181 N C 1.825 177.269 175.510 -0.110 0.000 1.023 181 N CA 1.427 54.453 53.050 -0.040 0.000 0.852 181 N CB -0.345 38.101 38.487 -0.068 0.000 0.998 181 N HN 0.432 nan 8.380 nan 0.000 0.424 182 H N -0.358 118.580 119.070 -0.219 0.000 2.395 182 H HA 0.087 4.791 4.556 0.246 0.000 0.299 182 H C 1.910 177.052 175.328 -0.310 0.000 1.070 182 H CA 0.988 56.837 56.048 -0.333 0.000 1.356 182 H CB 0.380 29.692 29.762 -0.750 0.000 1.401 182 H HN -0.042 nan 8.280 nan 0.000 0.524 183 V N -1.405 118.412 119.914 -0.161 0.000 2.672 183 V HA -0.088 4.187 4.120 0.258 0.000 0.242 183 V C 1.664 177.598 176.094 -0.266 0.000 1.059 183 V CA 0.749 62.876 62.300 -0.289 0.000 1.081 183 V CB -0.054 31.435 31.823 -0.558 0.000 0.752 183 V HN 0.575 nan 8.190 nan 0.000 0.472 184 W N 0.136 121.337 121.300 -0.165 0.000 2.704 184 W HA 0.413 5.237 4.660 0.273 0.000 0.266 184 W C 1.475 177.941 176.519 -0.089 0.000 1.266 184 W CA 1.083 58.355 57.345 -0.121 0.000 1.377 184 W CB 0.125 29.514 29.460 -0.117 0.000 1.082 184 W HN 0.468 nan 8.180 nan 0.000 0.608 185 G N 0.593 109.467 108.800 0.125 0.000 2.481 185 G HA2 -0.323 3.792 3.960 0.258 0.000 0.230 185 G HA3 -0.323 3.792 3.960 0.258 0.000 0.230 185 G C 0.363 175.294 174.900 0.053 0.000 1.210 185 G CA 0.746 45.874 45.100 0.047 0.000 0.936 185 G HN 0.058 nan 8.290 nan 0.000 0.583 186 T N -0.217 114.364 114.554 0.045 0.000 3.051 186 T HA 0.103 4.608 4.350 0.258 0.000 0.254 186 T C 1.256 175.992 174.700 0.059 0.000 0.916 186 T CA 1.276 63.402 62.100 0.044 0.000 0.894 186 T CB -0.225 68.655 68.868 0.020 0.000 1.251 186 T HN 1.141 nan 8.240 nan 0.000 0.517 187 N N 1.602 120.335 118.700 0.054 0.000 2.683 187 N HA 0.228 5.123 4.740 0.258 0.000 0.256 187 N C 0.576 176.137 175.510 0.084 0.000 1.270 187 N CA 0.126 53.209 53.050 0.055 0.000 0.954 187 N CB 0.457 38.965 38.487 0.036 0.000 1.289 187 N HN 0.278 nan 8.380 nan 0.000 0.508 188 V N -1.606 118.382 119.914 0.123 0.000 3.359 188 V HA 0.209 4.484 4.120 0.258 0.000 0.204 188 V C -0.778 175.491 176.094 0.293 0.000 1.410 188 V CA 0.169 62.572 62.300 0.171 0.000 1.303 188 V CB -0.780 31.141 31.823 0.164 0.000 1.198 188 V HN 0.425 nan 8.190 nan 0.000 0.531 189 Y N 0.183 120.492 120.300 0.015 0.000 2.688 189 Y HA -0.008 4.697 4.550 0.258 0.000 0.027 189 Y C -1.725 174.149 175.900 -0.042 0.000 1.920 189 Y CA -0.145 57.945 58.100 -0.017 0.000 1.290 189 Y CB -1.355 37.098 38.460 -0.011 0.000 1.952 189 Y HN 0.066 nan 8.280 nan 0.000 0.277 190 V N 6.216 125.847 119.914 -0.472 0.000 3.012 190 V HA 0.479 4.754 4.120 0.258 0.000 0.307 190 V C -0.283 175.546 176.094 -0.441 0.000 1.166 190 V CA -0.534 61.421 62.300 -0.575 0.000 0.974 190 V CB 1.993 33.472 31.823 -0.574 0.000 1.040 190 V HN 0.803 nan 8.190 nan 0.000 0.428 191 E N 1.705 121.675 120.200 -0.383 0.000 2.345 191 E HA 0.246 4.751 4.350 0.258 0.000 0.259 191 E C -0.173 176.281 176.600 -0.243 0.000 1.117 191 E CA -0.435 55.818 56.400 -0.245 0.000 0.913 191 E CB 1.051 30.648 29.700 -0.171 0.000 1.057 191 E HN 0.571 nan 8.360 nan 0.000 0.432 192 D N 0.634 120.937 120.400 -0.162 0.000 2.123 192 D HA -0.136 4.659 4.640 0.258 0.000 0.196 192 D C 1.664 177.904 176.300 -0.100 0.000 0.992 192 D CA 1.259 55.180 54.000 -0.130 0.000 0.833 192 D CB -0.049 40.714 40.800 -0.063 0.000 0.954 192 D HN 0.258 nan 8.370 nan 0.000 0.455 193 R N -0.124 120.330 120.500 -0.076 0.000 2.237 193 R HA 0.036 4.531 4.340 0.258 0.000 0.219 193 R C 1.963 178.226 176.300 -0.061 0.000 1.080 193 R CA 0.745 56.821 56.100 -0.040 0.000 0.995 193 R CB -0.713 29.568 30.300 -0.032 0.000 0.875 193 R HN 0.105 nan 8.270 nan 0.000 0.462 194 T N -0.508 113.971 114.554 -0.126 0.000 2.867 194 T HA -0.070 4.435 4.350 0.258 0.000 0.268 194 T C 1.708 176.387 174.700 -0.034 0.000 1.057 194 T CA 1.244 63.280 62.100 -0.107 0.000 1.136 194 T CB -0.065 68.687 68.868 -0.194 0.000 0.874 194 T HN -0.016 nan 8.240 nan 0.000 0.466 195 V N 1.984 121.814 119.914 -0.140 0.000 2.343 195 V HA -0.176 4.098 4.120 0.258 0.000 0.247 195 V C 2.178 178.296 176.094 0.040 0.000 1.051 195 V CA 1.854 64.124 62.300 -0.049 0.000 1.036 195 V CB -0.665 31.118 31.823 -0.067 0.000 0.654 195 V HN 0.435 nan 8.190 nan 0.000 0.451 196 D N 0.110 120.542 120.400 0.053 0.000 2.149 196 D HA -0.150 4.645 4.640 0.258 0.000 0.198 196 D C 2.054 178.361 176.300 0.011 0.000 0.990 196 D CA 1.183 55.231 54.000 0.079 0.000 0.839 196 D CB -0.407 40.464 40.800 0.118 0.000 0.948 196 D HN 0.306 nan 8.370 nan 0.000 0.460 197 V N 0.711 120.602 119.914 -0.038 0.000 2.307 197 V HA -0.218 4.056 4.120 0.258 0.000 0.245 197 V C 2.035 178.018 176.094 -0.184 0.000 1.045 197 V CA 1.568 63.785 62.300 -0.138 0.000 1.024 197 V CB -0.470 31.209 31.823 -0.241 0.000 0.651 197 V HN 0.398 nan 8.190 nan 0.000 0.449 198 H N -1.133 117.990 119.070 0.089 0.000 2.502 198 H HA 0.095 4.809 4.556 0.262 0.000 0.283 198 H C 2.268 177.637 175.328 0.068 0.000 1.015 198 H CA 0.901 57.020 56.048 0.118 0.000 1.298 198 H CB 0.224 30.135 29.762 0.248 0.000 1.411 198 H HN 0.289 nan 8.280 nan 0.000 0.556 199 I N 0.766 121.384 120.570 0.079 0.000 2.315 199 I HA -0.198 4.127 4.170 0.258 0.000 0.248 199 I C 2.653 178.776 176.117 0.011 0.000 1.117 199 I CA 0.852 62.135 61.300 -0.028 0.000 1.404 199 I CB -0.569 37.230 38.000 -0.335 0.000 1.071 199 I HN 0.192 nan 8.210 nan 0.000 0.419 200 R N 1.161 121.668 120.500 0.011 0.000 2.062 200 R HA -0.145 4.350 4.340 0.258 0.000 0.231 200 R C 2.424 178.741 176.300 0.027 0.000 1.136 200 R CA 1.343 57.454 56.100 0.017 0.000 0.948 200 R CB -0.086 30.216 30.300 0.004 0.000 0.845 200 R HN 0.253 nan 8.270 nan 0.000 0.430 201 R N 0.299 120.817 120.500 0.030 0.000 2.105 201 R HA -0.157 4.338 4.340 0.258 0.000 0.239 201 R C 2.328 178.672 176.300 0.074 0.000 1.135 201 R CA 1.298 57.428 56.100 0.050 0.000 0.967 201 R CB -0.434 29.906 30.300 0.066 0.000 0.861 201 R HN 0.211 nan 8.270 nan 0.000 0.442 202 L N 1.051 122.328 121.223 0.091 0.000 2.044 202 L HA -0.099 4.396 4.340 0.258 0.000 0.205 202 L C 2.131 179.047 176.870 0.077 0.000 1.075 202 L CA 1.653 56.551 54.840 0.098 0.000 0.747 202 L CB -0.288 41.847 42.059 0.127 0.000 0.903 202 L HN -0.068 nan 8.230 nan 0.000 0.435 203 R N -0.435 120.100 120.500 0.058 0.000 2.091 203 R HA -0.176 4.319 4.340 0.258 0.000 0.238 203 R C 2.351 178.671 176.300 0.034 0.000 1.136 203 R CA 1.376 57.498 56.100 0.036 0.000 0.959 203 R CB -0.408 29.902 30.300 0.018 0.000 0.856 203 R HN 0.208 nan 8.270 nan 0.000 0.437 204 K N 0.826 121.247 120.400 0.035 0.000 2.063 204 K HA -0.100 4.375 4.320 0.258 0.000 0.208 204 K C 1.833 178.458 176.600 0.041 0.000 1.048 204 K CA 1.830 58.136 56.287 0.032 0.000 0.928 204 K CB -0.258 32.260 32.500 0.030 0.000 0.713 204 K HN 0.195 nan 8.250 nan 0.000 0.442 205 A N 0.603 123.455 122.820 0.053 0.000 2.067 205 A HA -0.033 4.442 4.320 0.258 0.000 0.219 205 A C 2.086 179.709 177.584 0.065 0.000 1.158 205 A CA 0.867 52.940 52.037 0.059 0.000 0.661 205 A CB -0.257 18.785 19.000 0.070 0.000 0.801 205 A HN 0.304 nan 8.150 nan 0.000 0.452 206 L N -0.909 120.356 121.223 0.070 0.000 2.592 206 L HA 0.042 4.537 4.340 0.258 0.000 0.227 206 L C 1.936 178.858 176.870 0.087 0.000 1.127 206 L CA 0.123 55.019 54.840 0.094 0.000 0.884 206 L CB -0.292 41.833 42.059 0.111 0.000 1.065 206 L HN 0.422 nan 8.230 nan 0.000 0.457 207 E N 0.866 121.095 120.200 0.049 0.000 2.058 207 E HA -0.213 4.292 4.350 0.258 0.000 0.194 207 E C -0.505 176.115 176.600 0.034 0.000 0.997 207 E CA 1.155 57.571 56.400 0.025 0.000 0.801 207 E CB -1.014 28.695 29.700 0.016 0.000 0.746 207 E HN 0.404 nan 8.360 nan 0.000 0.450 208 P HA -0.220 nan 4.420 nan 0.000 0.219 208 P C 1.159 178.496 177.300 0.061 0.000 1.158 208 P CA 2.046 65.178 63.100 0.054 0.000 0.895 208 P CB -0.166 31.572 31.700 0.064 0.000 0.792 209 G N -3.232 105.637 108.800 0.115 0.000 3.233 209 G HA2 0.342 4.457 3.960 0.258 0.000 0.234 209 G HA3 0.342 4.457 3.960 0.258 0.000 0.234 209 G C 0.995 175.819 174.900 -0.127 0.000 1.137 209 G CA 0.367 45.524 45.100 0.095 0.000 0.763 209 G HN 0.459 nan 8.290 nan 0.000 0.549 210 G N -0.037 108.713 108.800 -0.084 0.000 2.168 210 G HA2 -0.328 3.787 3.960 0.258 0.000 0.263 210 G HA3 -0.328 3.787 3.960 0.258 0.000 0.263 210 G C 0.739 175.461 174.900 -0.296 0.000 0.977 210 G CA 0.825 45.822 45.100 -0.173 0.000 0.659 210 G HN 0.627 nan 8.290 nan 0.000 0.533 211 H N 0.912 119.927 119.070 -0.091 0.000 2.559 211 H HA 0.074 4.787 4.556 0.262 0.000 0.273 211 H C 2.333 177.540 175.328 -0.200 0.000 1.000 211 H CA 1.196 57.164 56.048 -0.133 0.000 1.195 211 H CB 0.181 29.940 29.762 -0.005 0.000 1.368 211 H HN 0.657 nan 8.280 nan 0.000 0.592 212 D N 0.822 121.173 120.400 -0.082 0.000 2.263 212 D HA -0.176 4.619 4.640 0.258 0.000 0.208 212 D C 1.723 177.881 176.300 -0.237 0.000 0.971 212 D CA 0.611 54.554 54.000 -0.095 0.000 0.867 212 D CB -0.118 40.648 40.800 -0.057 0.000 0.929 212 D HN 0.239 nan 8.370 nan 0.000 0.492 213 R N -0.355 119.890 120.500 -0.425 0.000 2.285 213 R HA 0.125 4.620 4.340 0.258 0.000 0.213 213 R C 2.320 178.133 176.300 -0.811 0.000 1.068 213 R CA 0.610 56.322 56.100 -0.647 0.000 1.004 213 R CB -0.275 29.435 30.300 -0.984 0.000 0.873 213 R HN 0.286 nan 8.270 nan 0.000 0.467 214 M N -0.773 118.376 119.600 -0.750 0.000 2.447 214 M HA 0.022 4.657 4.480 0.258 0.000 0.264 214 M C -0.001 175.898 176.300 -0.668 0.000 1.095 214 M CA 0.537 55.370 55.300 -0.778 0.000 1.125 214 M CB 0.619 32.614 32.600 -1.008 0.000 1.389 214 M HN -0.221 nan 8.290 nan 0.000 0.459 215 V N 2.752 122.443 119.914 -0.370 0.000 2.356 215 V HA 0.115 4.390 4.120 0.258 0.000 0.258 215 V C -0.234 175.789 176.094 -0.118 0.000 1.065 215 V CA -0.174 61.993 62.300 -0.220 0.000 0.935 215 V CB 0.047 31.819 31.823 -0.085 0.000 1.061 215 V HN 0.336 nan 8.190 nan 0.000 0.484 216 Q N 2.619 122.379 119.800 -0.067 0.000 2.309 216 Q HA 0.510 5.005 4.340 0.258 0.000 0.264 216 Q C -0.421 175.671 176.000 0.153 0.000 1.008 216 Q CA -0.697 55.122 55.803 0.027 0.000 0.853 216 Q CB 2.175 30.901 28.738 -0.019 0.000 1.314 216 Q HN 0.603 nan 8.270 nan 0.000 0.448 217 T N 1.337 115.959 114.554 0.112 0.000 2.780 217 T HA 0.237 4.741 4.350 0.258 0.000 0.294 217 T C -0.104 174.539 174.700 -0.095 0.000 0.949 217 T CA -0.459 61.624 62.100 -0.029 0.000 1.074 217 T CB 0.641 69.502 68.868 -0.012 0.000 0.910 217 T HN 0.269 nan 8.240 nan 0.000 0.501 218 V N 5.087 124.893 119.914 -0.180 0.000 2.288 218 V HA 0.280 4.555 4.120 0.258 0.000 0.266 218 V C 0.870 176.885 176.094 -0.133 0.000 1.048 218 V CA -0.854 61.382 62.300 -0.106 0.000 0.842 218 V CB 0.143 31.927 31.823 -0.065 0.000 1.064 218 V HN 0.799 nan 8.190 nan 0.000 0.472 219 R N 3.954 124.398 120.500 -0.094 0.000 3.150 219 R HA -0.083 4.412 4.340 0.258 0.000 0.279 219 R C 1.405 177.659 176.300 -0.076 0.000 0.742 219 R CA 1.370 57.424 56.100 -0.078 0.000 1.080 219 R CB -0.419 29.854 30.300 -0.045 0.000 0.918 219 R HN 1.155 nan 8.270 nan 0.000 0.386 220 G N 3.077 111.826 108.800 -0.085 0.000 2.233 220 G HA2 -0.345 3.770 3.960 0.258 0.000 0.270 220 G HA3 -0.345 3.770 3.960 0.258 0.000 0.270 220 G C 0.532 175.394 174.900 -0.064 0.000 1.011 220 G CA 0.926 45.987 45.100 -0.065 0.000 0.762 220 G HN 0.680 nan 8.290 nan 0.000 0.511 221 T N -1.956 112.543 114.554 -0.091 0.000 3.115 221 T HA 0.557 5.062 4.350 0.258 0.000 0.256 221 T C 1.334 175.992 174.700 -0.071 0.000 0.970 221 T CA 1.525 63.586 62.100 -0.065 0.000 1.010 221 T CB 0.818 69.655 68.868 -0.051 0.000 1.151 221 T HN 1.803 nan 8.240 nan 0.000 0.479 222 G N -0.100 108.601 108.800 -0.164 0.000 2.441 222 G HA2 0.390 4.505 3.960 0.258 0.000 0.222 222 G HA3 0.390 4.505 3.960 0.258 0.000 0.222 222 G C -2.239 172.446 174.900 -0.358 0.000 1.254 222 G CA -0.860 44.148 45.100 -0.154 0.000 0.959 222 G HN 0.174 nan 8.290 nan 0.000 0.474 223 Y N 0.231 120.681 120.300 0.250 0.000 2.581 223 Y HA 0.820 5.526 4.550 0.259 0.000 0.345 223 Y C 0.532 176.671 175.900 0.398 0.000 1.036 223 Y CA -0.817 57.460 58.100 0.296 0.000 1.042 223 Y CB 2.377 41.085 38.460 0.414 0.000 1.289 223 Y HN 0.868 nan 8.280 nan 0.000 0.471 224 R N 0.798 121.541 120.500 0.405 0.000 2.707 224 R HA 0.661 5.156 4.340 0.258 0.000 0.272 224 R C -2.324 174.011 176.300 0.059 0.000 1.011 224 R CA -0.799 55.508 56.100 0.345 0.000 0.893 224 R CB 1.965 32.392 30.300 0.212 0.000 1.233 224 R HN 0.628 nan 8.270 nan 0.000 0.464 225 F N 1.484 121.391 119.950 -0.072 0.000 2.402 225 F HA 0.530 5.223 4.527 0.278 0.000 0.355 225 F C -0.816 174.981 175.800 -0.004 0.000 1.123 225 F CA -0.186 57.684 58.000 -0.217 0.000 1.021 225 F CB 1.931 40.804 39.000 -0.213 0.000 1.160 225 F HN 0.670 nan 8.300 nan 0.000 0.451 226 S N 2.668 118.172 115.700 -0.327 0.000 2.548 226 S HA 0.337 4.962 4.470 0.258 0.000 0.286 226 S C 0.599 175.155 174.600 -0.073 0.000 1.098 226 S CA -0.023 58.110 58.200 -0.112 0.000 0.930 226 S CB 1.545 64.744 63.200 -0.003 0.000 1.070 226 S HN 0.779 nan 8.310 nan 0.000 0.480 227 T N 0.626 115.194 114.554 0.023 0.000 3.088 227 T HA 0.201 4.706 4.350 0.258 0.000 0.259 227 T C 0.747 175.399 174.700 -0.080 0.000 1.122 227 T CA 0.157 62.298 62.100 0.068 0.000 1.095 227 T CB -0.155 68.728 68.868 0.024 0.000 0.930 227 T HN 0.510 nan 8.240 nan 0.000 0.508 228 R N 0.971 121.453 120.500 -0.030 0.000 2.229 228 R HA 0.548 5.043 4.340 0.258 0.000 0.328 228 R C -1.142 175.164 176.300 0.010 0.000 1.009 228 R CA -0.683 55.330 56.100 -0.145 0.000 0.864 228 R CB 0.322 30.582 30.300 -0.066 0.000 1.085 228 R HN 0.446 nan 8.270 nan 0.000 0.453 229 F N 0.000 119.907 119.950 -0.072 0.000 2.286 229 F HA 0.000 4.681 4.527 0.256 0.000 0.279 229 F CA 0.000 57.958 58.000 -0.070 0.000 1.383 229 F CB 0.000 38.944 39.000 -0.094 0.000 1.145 229 F HN 0.000 nan 8.300 nan 0.000 0.574