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 1bhh_1_B DATA FIRST_RESID 124 DATA SEQUENCE PEPWFFKNLS RKDAERQLLA PGNTHGSFLI RESESTAGSF SLSVRDFDQN DATA SEQUENCE QGEVVKHYKI RNLDNGGFYI SPRITFPGLH ELVRHYTNAS DGLCTRLSRP DATA SEQUENCE CQT 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 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P C 0.000 177.131 177.300 -0.281 0.000 1.155 124 P CA 0.000 62.994 63.100 -0.177 0.000 0.800 124 P CB 0.000 31.621 31.700 -0.132 0.000 0.726 125 E N 1.929 121.867 120.200 -0.436 0.000 2.224 125 E HA 0.263 4.613 4.350 0.000 0.000 0.265 125 E C -2.142 174.025 176.600 -0.722 0.000 0.878 125 E CA -1.329 54.581 56.400 -0.816 0.000 0.759 125 E CB 3.006 31.755 29.700 -1.584 0.000 1.164 125 E HN 0.043 nan 8.360 nan 0.000 0.414 126 P HA -0.076 nan 4.420 nan 0.000 0.230 126 P C 0.682 177.872 177.300 -0.183 0.000 1.158 126 P CA 0.899 63.803 63.100 -0.327 0.000 0.769 126 P CB 0.083 31.676 31.700 -0.178 0.000 0.807 127 W N -2.628 118.661 121.300 -0.018 0.000 3.239 127 W HA 0.397 5.056 4.660 -0.001 0.000 0.348 127 W C -0.549 176.136 176.519 0.278 0.000 1.183 127 W CA -0.815 56.537 57.345 0.012 0.000 1.819 127 W CB -0.588 28.684 29.460 -0.314 0.000 1.091 127 W HN -0.241 nan 8.180 nan 0.000 0.629 128 F N 1.622 121.667 119.950 0.158 0.000 2.415 128 F HA 0.413 4.940 4.527 -0.001 0.000 0.348 128 F C -0.028 175.836 175.800 0.105 0.000 1.119 128 F CA -1.455 56.693 58.000 0.247 0.000 1.069 128 F CB 0.892 39.861 39.000 -0.052 0.000 1.124 128 F HN -0.276 nan 8.300 nan 0.000 0.472 129 F N 3.004 122.650 119.950 -0.506 0.000 2.577 129 F HA 0.222 4.749 4.527 -0.001 0.000 0.276 129 F C 1.824 177.356 175.800 -0.447 0.000 1.032 129 F CA 0.592 58.387 58.000 -0.341 0.000 1.297 129 F CB -0.497 38.392 39.000 -0.184 0.000 1.061 129 F HN 0.568 nan 8.300 nan 0.000 0.680 130 K N -0.020 120.072 120.400 -0.514 0.000 10.669 130 K HA -0.295 4.025 4.320 0.000 0.000 0.523 130 K C -0.226 176.341 176.600 -0.056 0.000 0.380 130 K CA 1.913 58.015 56.287 -0.308 0.000 1.946 130 K CB -1.644 30.772 32.500 -0.141 0.000 0.755 130 K HN 0.235 nan 8.250 nan 0.000 1.190 131 N N 1.739 120.433 118.700 -0.010 0.000 3.111 131 N HA 0.198 4.938 4.740 0.000 0.000 0.302 131 N C -0.624 174.901 175.510 0.024 0.000 1.317 131 N CA 0.330 53.390 53.050 0.016 0.000 1.151 131 N CB -0.013 38.489 38.487 0.024 0.000 1.456 131 N HN 0.208 nan 8.380 nan 0.000 0.547 132 L N 0.153 121.386 121.223 0.018 0.000 2.362 132 L HA 0.514 4.854 4.340 0.000 0.000 0.271 132 L C 0.151 177.020 176.870 -0.002 0.000 1.002 132 L CA -0.690 54.161 54.840 0.019 0.000 0.818 132 L CB 1.833 43.905 42.059 0.022 0.000 1.298 132 L HN 0.160 nan 8.230 nan 0.000 0.420 133 S N 3.789 119.484 115.700 -0.007 0.000 2.690 133 S HA 0.473 4.943 4.470 0.000 0.000 0.291 133 S C 1.077 175.660 174.600 -0.027 0.000 1.138 133 S CA -0.433 57.755 58.200 -0.020 0.000 1.013 133 S CB 1.407 64.595 63.200 -0.021 0.000 1.053 133 S HN 0.789 nan 8.310 nan 0.000 0.539 134 R N 0.867 121.331 120.500 -0.059 0.000 2.096 134 R HA -0.111 4.229 4.340 0.000 0.000 0.240 134 R C 1.513 177.773 176.300 -0.067 0.000 1.139 134 R CA 1.427 57.455 56.100 -0.121 0.000 0.952 134 R CB -0.288 29.865 30.300 -0.244 0.000 0.854 134 R HN 0.588 nan 8.270 nan 0.000 0.436 135 K N 0.466 120.832 120.400 -0.057 0.000 2.148 135 K HA -0.105 4.215 4.320 0.000 0.000 0.204 135 K C 1.601 178.197 176.600 -0.005 0.000 1.050 135 K CA 1.250 57.521 56.287 -0.027 0.000 0.942 135 K CB -0.171 32.310 32.500 -0.031 0.000 0.724 135 K HN 0.337 nan 8.250 nan 0.000 0.446 136 D N 0.519 120.914 120.400 -0.009 0.000 2.194 136 D HA -0.046 4.594 4.640 0.000 0.000 0.204 136 D C 1.771 178.057 176.300 -0.024 0.000 0.964 136 D CA 0.856 54.851 54.000 -0.009 0.000 0.846 136 D CB 0.044 40.842 40.800 -0.004 0.000 0.962 136 D HN 0.089 nan 8.370 nan 0.000 0.490 137 A N 1.352 124.160 122.820 -0.019 0.000 1.908 137 A HA -0.229 4.091 4.320 0.000 0.000 0.218 137 A C 2.049 179.612 177.584 -0.036 0.000 1.181 137 A CA 1.573 53.575 52.037 -0.058 0.000 0.627 137 A CB -0.459 18.565 19.000 0.041 0.000 0.818 137 A HN 0.249 nan 8.150 nan 0.000 0.445 138 E N -0.369 119.855 120.200 0.040 0.000 2.046 138 E HA -0.137 4.213 4.350 0.000 0.000 0.190 138 E C 2.249 178.848 176.600 -0.002 0.000 0.982 138 E CA 0.941 57.358 56.400 0.027 0.000 0.800 138 E CB -0.243 29.499 29.700 0.069 0.000 0.756 138 E HN 0.546 nan 8.360 nan 0.000 0.449 139 R N 0.828 121.327 120.500 -0.001 0.000 2.103 139 R HA -0.222 4.118 4.340 0.000 0.000 0.242 139 R C 2.419 178.717 176.300 -0.003 0.000 1.142 139 R CA 1.645 57.744 56.100 -0.002 0.000 0.960 139 R CB -0.298 30.002 30.300 0.000 0.000 0.858 139 R HN 0.082 nan 8.270 nan 0.000 0.439 140 Q N 0.813 120.602 119.800 -0.018 0.000 1.990 140 Q HA -0.023 4.317 4.340 0.000 0.000 0.200 140 Q C 2.078 178.061 176.000 -0.029 0.000 0.980 140 Q CA 1.397 57.186 55.803 -0.024 0.000 0.832 140 Q CB -0.215 28.478 28.738 -0.074 0.000 0.897 140 Q HN 0.288 nan 8.270 nan 0.000 0.427 141 L N -0.234 120.955 121.223 -0.057 0.000 2.079 141 L HA -0.168 4.172 4.340 0.000 0.000 0.210 141 L C 1.955 178.839 176.870 0.023 0.000 1.081 141 L CA 0.924 55.744 54.840 -0.034 0.000 0.752 141 L CB -0.270 41.753 42.059 -0.060 0.000 0.896 141 L HN 0.294 nan 8.230 nan 0.000 0.433 142 L N -0.644 120.588 121.223 0.014 0.000 2.552 142 L HA 0.076 4.417 4.340 0.000 0.000 0.227 142 L C 1.261 178.158 176.870 0.045 0.000 1.146 142 L CA -0.458 54.397 54.840 0.025 0.000 0.858 142 L CB -0.387 41.664 42.059 -0.014 0.000 0.969 142 L HN 0.120 nan 8.230 nan 0.000 0.451 143 A N 0.917 123.760 122.820 0.039 0.000 2.351 143 A HA 0.398 4.718 4.320 0.000 0.000 0.257 143 A C -2.077 175.541 177.584 0.057 0.000 1.087 143 A CA -1.223 50.839 52.037 0.041 0.000 0.798 143 A CB -0.395 18.624 19.000 0.032 0.000 1.033 143 A HN -0.059 nan 8.150 nan 0.000 0.488 144 P HA 0.161 nan 4.420 nan 0.000 0.264 144 P C 0.789 178.118 177.300 0.047 0.000 1.183 144 P CA 1.537 64.669 63.100 0.053 0.000 0.763 144 P CB 0.750 32.474 31.700 0.041 0.000 0.807 145 G N 2.020 110.849 108.800 0.047 0.000 2.253 145 G HA2 -0.157 3.803 3.960 0.000 0.000 0.209 145 G HA3 -0.157 3.803 3.960 0.000 0.000 0.209 145 G C 0.098 175.023 174.900 0.043 0.000 0.997 145 G CA -0.460 44.663 45.100 0.039 0.000 0.640 145 G HN 0.584 nan 8.290 nan 0.000 0.496 146 N N 0.698 119.434 118.700 0.059 0.000 2.430 146 N HA 0.742 5.482 4.740 0.000 0.000 0.298 146 N C -0.342 175.217 175.510 0.081 0.000 1.130 146 N CA 0.315 53.406 53.050 0.069 0.000 0.894 146 N CB 1.782 40.316 38.487 0.078 0.000 1.209 146 N HN 0.206 nan 8.380 nan 0.000 0.503 147 T N -0.994 113.594 114.554 0.057 0.000 2.804 147 T HA 0.253 4.603 4.350 0.000 0.000 0.290 147 T C -0.537 174.180 174.700 0.028 0.000 1.099 147 T CA -0.701 61.386 62.100 -0.022 0.000 1.011 147 T CB 0.771 69.602 68.868 -0.062 0.000 1.291 147 T HN 0.697 nan 8.240 nan 0.000 0.523 148 H N -1.109 117.820 119.070 -0.234 0.000 2.690 148 H HA 0.509 5.065 4.556 0.000 0.000 0.365 148 H C 1.242 176.571 175.328 0.002 0.000 1.142 148 H CA 0.580 56.610 56.048 -0.029 0.000 1.417 148 H CB 0.154 29.879 29.762 -0.061 0.000 1.446 148 H HN 0.875 nan 8.280 nan 0.000 0.599 149 G N 1.557 110.296 108.800 -0.102 0.000 2.234 149 G HA2 -0.343 3.617 3.960 0.000 0.000 0.235 149 G HA3 -0.343 3.617 3.960 0.000 0.000 0.235 149 G C 0.389 175.335 174.900 0.075 0.000 0.997 149 G CA 0.112 45.123 45.100 -0.149 0.000 0.623 149 G HN 0.808 nan 8.290 nan 0.000 0.514 150 S N 1.052 116.818 115.700 0.109 0.000 2.549 150 S HA 0.619 5.089 4.470 0.000 0.000 0.283 150 S C -0.101 174.651 174.600 0.253 0.000 1.320 150 S CA 0.681 58.985 58.200 0.173 0.000 1.058 150 S CB 0.141 63.395 63.200 0.090 0.000 0.882 150 S HN 1.310 nan 8.310 nan 0.000 0.498 151 F N 2.006 121.938 119.950 -0.030 0.000 2.745 151 F HA 0.865 5.392 4.527 -0.000 0.000 0.316 151 F C -1.606 174.181 175.800 -0.021 0.000 1.155 151 F CA -1.681 56.279 58.000 -0.066 0.000 0.937 151 F CB 0.747 39.676 39.000 -0.117 0.000 1.361 151 F HN 0.419 nan 8.300 nan 0.000 0.472 152 L N -0.181 121.047 121.223 0.009 0.000 2.653 152 L HA 0.763 5.103 4.340 0.000 0.000 0.257 152 L C -1.906 175.035 176.870 0.118 0.000 0.969 152 L CA -1.049 53.773 54.840 -0.029 0.000 0.869 152 L CB 1.679 43.486 42.059 -0.420 0.000 1.439 152 L HN 0.766 nan 8.230 nan 0.000 0.414 153 I N 1.298 122.027 120.570 0.265 0.000 2.474 153 I HA 0.770 4.941 4.170 0.000 0.000 0.294 153 I C -0.367 175.853 176.117 0.172 0.000 1.005 153 I CA -0.592 60.869 61.300 0.269 0.000 1.113 153 I CB 1.937 40.168 38.000 0.385 0.000 1.289 153 I HN 0.859 nan 8.210 nan 0.000 0.436 154 R N 3.625 124.206 120.500 0.135 0.000 2.836 154 R HA 0.540 4.880 4.340 0.000 0.000 0.269 154 R C -1.041 175.370 176.300 0.186 0.000 1.010 154 R CA -0.970 55.116 56.100 -0.024 0.000 0.930 154 R CB 1.560 31.853 30.300 -0.011 0.000 1.218 154 R HN 0.453 nan 8.270 nan 0.000 0.473 155 E N 1.720 121.973 120.200 0.087 0.000 2.259 155 E HA 0.096 4.446 4.350 0.000 0.000 0.281 155 E C -0.740 175.860 176.600 -0.000 0.000 1.027 155 E CA -0.420 56.041 56.400 0.102 0.000 0.838 155 E CB 1.390 31.164 29.700 0.122 0.000 1.066 155 E HN 0.626 nan 8.360 nan 0.000 0.401 156 S N 3.562 119.220 115.700 -0.069 0.000 2.510 156 S HA 0.040 4.511 4.470 0.000 0.000 0.279 156 S C 0.714 175.285 174.600 -0.048 0.000 1.284 156 S CA -0.092 58.077 58.200 -0.052 0.000 1.059 156 S CB 0.950 64.106 63.200 -0.074 0.000 0.901 156 S HN 0.629 nan 8.310 nan 0.000 0.491 157 E N 2.752 122.935 120.200 -0.029 0.000 2.153 157 E HA -0.112 4.238 4.350 0.000 0.000 0.194 157 E C 1.735 178.321 176.600 -0.023 0.000 0.988 157 E CA 1.425 57.812 56.400 -0.020 0.000 0.811 157 E CB -0.055 29.636 29.700 -0.015 0.000 0.746 157 E HN 0.925 nan 8.360 nan 0.000 0.466 158 S N -0.877 114.806 115.700 -0.028 0.000 2.556 158 S HA 0.087 4.557 4.470 0.000 0.000 0.216 158 S C 0.671 175.251 174.600 -0.032 0.000 0.970 158 S CA -0.262 57.923 58.200 -0.026 0.000 0.912 158 S CB 0.754 63.940 63.200 -0.024 0.000 0.790 158 S HN -0.095 nan 8.310 nan 0.000 0.504 159 T N 2.548 117.073 114.554 -0.048 0.000 3.446 159 T HA 0.590 4.940 4.350 0.000 0.000 0.289 159 T C -0.090 174.548 174.700 -0.102 0.000 1.203 159 T CA -0.441 61.622 62.100 -0.062 0.000 1.645 159 T CB 0.622 69.455 68.868 -0.059 0.000 0.841 159 T HN 0.513 nan 8.240 nan 0.000 0.617 160 A N 0.699 123.475 122.820 -0.074 0.000 2.584 160 A HA 0.480 4.801 4.320 0.000 0.000 0.239 160 A C 1.655 179.163 177.584 -0.128 0.000 1.043 160 A CA 1.074 53.063 52.037 -0.080 0.000 0.756 160 A CB -0.557 18.433 19.000 -0.016 0.000 0.963 160 A HN 1.624 nan 8.150 nan 0.000 0.511 161 G N 1.058 109.710 108.800 -0.246 0.000 2.213 161 G HA2 -0.121 3.840 3.960 0.000 0.000 0.236 161 G HA3 -0.121 3.840 3.960 0.000 0.000 0.236 161 G C 0.490 175.069 174.900 -0.534 0.000 0.991 161 G CA 0.836 45.790 45.100 -0.243 0.000 0.629 161 G HN 2.329 nan 8.290 nan 0.000 0.517 162 S N 0.015 115.347 115.700 -0.613 0.000 2.501 162 S HA 0.880 5.350 4.470 0.000 0.000 0.301 162 S C -0.497 173.714 174.600 -0.648 0.000 1.096 162 S CA -0.749 57.211 58.200 -0.399 0.000 1.063 162 S CB 1.947 65.066 63.200 -0.135 0.000 1.042 162 S HN 0.614 nan 8.310 nan 0.000 0.494 163 F N 0.454 120.532 119.950 0.213 0.000 2.611 163 F HA 0.772 5.301 4.527 0.003 0.000 0.324 163 F C 0.502 176.380 175.800 0.129 0.000 1.061 163 F CA -0.910 57.202 58.000 0.188 0.000 0.954 163 F CB 2.128 41.269 39.000 0.235 0.000 1.301 163 F HN 0.589 nan 8.300 nan 0.000 0.482 164 S N 1.175 117.055 115.700 0.299 0.000 2.541 164 S HA 0.637 5.107 4.470 0.000 0.000 0.280 164 S C -1.759 172.955 174.600 0.189 0.000 1.112 164 S CA -0.522 57.802 58.200 0.206 0.000 0.925 164 S CB 2.029 65.323 63.200 0.156 0.000 1.067 164 S HN 0.538 nan 8.310 nan 0.000 0.479 165 L N 3.027 124.341 121.223 0.152 0.000 2.272 165 L HA 0.694 5.034 4.340 0.000 0.000 0.289 165 L C -0.682 176.254 176.870 0.110 0.000 1.032 165 L CA 0.277 55.165 54.840 0.081 0.000 0.810 165 L CB 1.254 43.269 42.059 -0.072 0.000 1.205 165 L HN 0.560 nan 8.230 nan 0.000 0.422 166 S N 4.285 120.014 115.700 0.049 0.000 2.454 166 S HA 0.766 5.237 4.470 0.000 0.000 0.306 166 S C -0.966 173.595 174.600 -0.065 0.000 1.100 166 S CA -0.597 57.548 58.200 -0.092 0.000 1.087 166 S CB 1.804 64.922 63.200 -0.136 0.000 1.019 166 S HN 0.639 nan 8.310 nan 0.000 0.480 167 V N 3.732 123.599 119.914 -0.079 0.000 2.760 167 V HA 0.570 4.690 4.120 0.000 0.000 0.309 167 V C -0.628 175.478 176.094 0.019 0.000 1.077 167 V CA -1.104 61.201 62.300 0.009 0.000 0.910 167 V CB 1.864 33.680 31.823 -0.011 0.000 1.008 167 V HN 0.906 nan 8.190 nan 0.000 0.424 168 R N 3.713 124.265 120.500 0.086 0.000 2.316 168 R HA 0.392 4.732 4.340 0.000 0.000 0.314 168 R C -1.094 175.380 176.300 0.290 0.000 1.069 168 R CA -0.006 56.198 56.100 0.173 0.000 0.959 168 R CB 0.477 30.927 30.300 0.249 0.000 0.987 168 R HN 0.887 nan 8.270 nan 0.000 0.446 169 D N 3.337 123.911 120.400 0.290 0.000 2.738 169 D HA 0.297 4.937 4.640 0.000 0.000 0.237 169 D C -1.622 174.909 176.300 0.384 0.000 1.123 169 D CA -0.453 53.749 54.000 0.337 0.000 0.856 169 D CB 0.886 41.783 40.800 0.162 0.000 1.552 169 D HN 0.225 nan 8.370 nan 0.000 0.480 170 F N 2.021 121.958 119.950 -0.022 0.000 2.460 170 F HA 0.373 4.900 4.527 0.000 0.000 0.341 170 F C -0.042 175.716 175.800 -0.071 0.000 1.130 170 F CA -0.795 57.169 58.000 -0.059 0.000 0.962 170 F CB 1.446 40.387 39.000 -0.099 0.000 1.171 170 F HN 0.121 nan 8.300 nan 0.000 0.436 171 D N 0.859 121.287 120.400 0.047 0.000 2.494 171 D HA 0.474 5.115 4.640 0.000 0.000 0.259 171 D C -0.697 175.611 176.300 0.013 0.000 1.109 171 D CA -0.670 53.342 54.000 0.021 0.000 1.040 171 D CB 0.535 41.334 40.800 -0.002 0.000 1.175 171 D HN 0.211 nan 8.370 nan 0.000 0.584 172 Q N 0.350 120.154 119.800 0.006 0.000 2.261 172 Q HA 0.358 4.699 4.340 0.000 0.000 0.252 172 Q C -0.296 175.701 176.000 -0.004 0.000 0.915 172 Q CA -0.269 55.537 55.803 0.004 0.000 0.915 172 Q CB 0.607 29.348 28.738 0.004 0.000 1.204 172 Q HN 0.583 nan 8.270 nan 0.000 0.421 173 N N 0.871 119.569 118.700 -0.002 0.000 2.776 173 N HA -0.308 4.432 4.740 0.000 0.000 0.249 173 N C -0.262 175.238 175.510 -0.017 0.000 1.111 173 N CA 1.892 54.938 53.050 -0.007 0.000 0.711 173 N CB -0.551 37.932 38.487 -0.006 0.000 1.065 173 N HN 0.841 nan 8.380 nan 0.000 0.556 174 Q N -3.400 116.386 119.800 -0.024 0.000 1.730 174 Q HA 0.436 4.776 4.340 0.000 0.000 0.146 174 Q C 1.036 176.991 176.000 -0.076 0.000 0.511 174 Q CA -0.298 55.476 55.803 -0.048 0.000 0.816 174 Q CB 0.097 28.803 28.738 -0.052 0.000 0.925 174 Q HN 0.676 nan 8.270 nan 0.000 0.232 175 G N 1.694 110.435 108.800 -0.098 0.000 2.472 175 G HA2 -0.178 3.782 3.960 0.000 0.000 0.205 175 G HA3 -0.178 3.782 3.960 0.000 0.000 0.205 175 G C -1.428 173.131 174.900 -0.568 0.000 1.270 175 G CA -0.360 44.628 45.100 -0.187 0.000 0.974 175 G HN 0.572 nan 8.290 nan 0.000 0.542 176 E N -0.864 118.548 120.200 -1.314 0.000 3.434 176 E HA 0.216 4.566 4.350 0.000 0.000 0.248 176 E C -0.056 176.147 176.600 -0.660 0.000 0.895 176 E CA 0.429 55.803 56.400 -1.709 0.000 0.953 176 E CB 0.289 29.341 29.700 -1.081 0.000 0.893 176 E HN 0.800 nan 8.360 nan 0.000 0.570 177 V N 4.309 123.951 119.914 -0.453 0.000 2.686 177 V HA 0.199 4.320 4.120 0.000 0.000 0.306 177 V C -0.501 175.529 176.094 -0.106 0.000 1.065 177 V CA -0.971 61.212 62.300 -0.195 0.000 0.894 177 V CB 2.426 34.171 31.823 -0.130 0.000 1.004 177 V HN 0.509 nan 8.190 nan 0.000 0.424 178 V N 6.217 126.082 119.914 -0.081 0.000 2.333 178 V HA 0.435 4.555 4.120 0.000 0.000 0.274 178 V C 0.158 176.139 176.094 -0.188 0.000 1.028 178 V CA -0.812 61.417 62.300 -0.118 0.000 0.851 178 V CB 1.326 33.086 31.823 -0.106 0.000 1.000 178 V HN 0.676 nan 8.190 nan 0.000 0.456 179 K N 4.366 124.659 120.400 -0.179 0.000 2.143 179 K HA 0.522 4.842 4.320 0.000 0.000 0.272 179 K C -0.489 175.959 176.600 -0.254 0.000 1.001 179 K CA -0.448 55.765 56.287 -0.123 0.000 0.915 179 K CB 1.222 33.759 32.500 0.062 0.000 1.047 179 K HN 0.684 nan 8.250 nan 0.000 0.458 180 H N 2.250 121.294 119.070 -0.043 0.000 2.538 180 H HA 0.333 4.890 4.556 0.001 0.000 0.353 180 H C -0.882 174.401 175.328 -0.075 0.000 1.109 180 H CA -0.609 55.464 56.048 0.040 0.000 1.192 180 H CB 1.278 31.034 29.762 -0.011 0.000 1.555 180 H HN 0.403 nan 8.280 nan 0.000 0.518 181 Y N 0.749 121.085 120.300 0.061 0.000 2.425 181 Y HA 0.185 4.735 4.550 -0.000 0.000 0.344 181 Y C 0.275 176.196 175.900 0.034 0.000 0.969 181 Y CA -1.150 56.962 58.100 0.019 0.000 1.052 181 Y CB 1.574 40.001 38.460 -0.054 0.000 1.215 181 Y HN 0.408 nan 8.280 nan 0.000 0.451 182 K N 3.122 123.625 120.400 0.171 0.000 2.297 182 K HA 0.423 4.743 4.320 0.000 0.000 0.286 182 K C -0.994 175.673 176.600 0.112 0.000 1.053 182 K CA 0.108 56.466 56.287 0.119 0.000 0.940 182 K CB 0.059 32.595 32.500 0.060 0.000 1.019 182 K HN 0.689 nan 8.250 nan 0.000 0.475 183 I N 6.124 126.783 120.570 0.149 0.000 2.352 183 I HA 0.240 4.410 4.170 0.000 0.000 0.290 183 I C 0.559 176.754 176.117 0.130 0.000 1.036 183 I CA -0.405 60.998 61.300 0.172 0.000 1.336 183 I CB 0.730 38.890 38.000 0.266 0.000 1.407 183 I HN 0.393 nan 8.210 nan 0.000 0.497 184 R N 4.882 125.308 120.500 -0.123 0.000 2.532 184 R HA 0.419 4.759 4.340 0.000 0.000 0.295 184 R C -0.803 175.383 176.300 -0.192 0.000 0.968 184 R CA -1.071 54.852 56.100 -0.295 0.000 0.916 184 R CB 0.935 30.779 30.300 -0.761 0.000 1.124 184 R HN 0.455 nan 8.270 nan 0.000 0.463 185 N N 2.134 120.800 118.700 -0.055 0.000 2.514 185 N HA 0.223 4.963 4.740 0.000 0.000 0.277 185 N C -0.095 175.434 175.510 0.033 0.000 1.126 185 N CA -0.114 52.897 53.050 -0.064 0.000 0.978 185 N CB 0.879 39.332 38.487 -0.056 0.000 1.106 185 N HN 0.324 nan 8.380 nan 0.000 0.461 186 L N 0.934 122.160 121.223 0.004 0.000 2.399 186 L HA 0.299 4.640 4.340 0.000 0.000 0.265 186 L C 0.384 177.257 176.870 0.004 0.000 1.089 186 L CA -0.833 54.053 54.840 0.076 0.000 0.802 186 L CB 0.825 42.929 42.059 0.074 0.000 1.180 186 L HN 0.529 nan 8.230 nan 0.000 0.454 187 D N 2.320 122.733 120.400 0.021 0.000 2.524 187 D HA 0.113 4.754 4.640 0.000 0.000 0.222 187 D C -0.003 176.296 176.300 -0.002 0.000 1.142 187 D CA -0.113 53.891 54.000 0.006 0.000 0.973 187 D CB 0.108 40.916 40.800 0.013 0.000 1.025 187 D HN 0.722 nan 8.370 nan 0.000 0.519 188 N N 0.799 119.492 118.700 -0.012 0.000 2.944 188 N HA -0.062 4.678 4.740 0.000 0.000 0.182 188 N C 0.393 175.893 175.510 -0.017 0.000 1.366 188 N CA 0.071 53.116 53.050 -0.008 0.000 2.830 188 N CB -1.142 37.343 38.487 -0.003 0.000 1.315 188 N HN 0.622 nan 8.380 nan 0.000 0.940 189 G N -0.209 108.561 108.800 -0.051 0.000 2.730 189 G HA2 0.429 4.390 3.960 0.000 0.000 0.686 189 G HA3 0.429 4.390 3.960 0.000 0.000 0.686 189 G C 0.068 174.889 174.900 -0.131 0.000 1.343 189 G CA 0.447 45.485 45.100 -0.102 0.000 0.826 189 G HN 1.685 nan 8.290 nan 0.000 0.582 190 G N -1.347 107.265 108.800 -0.312 0.000 2.440 190 G HA2 0.609 4.569 3.960 0.000 0.000 0.684 190 G HA3 0.609 4.569 3.960 0.000 0.000 0.684 190 G C -0.817 173.870 174.900 -0.354 0.000 1.309 190 G CA 0.082 45.116 45.100 -0.110 0.000 0.931 190 G HN 1.871 nan 8.290 nan 0.000 0.612 191 F N -0.762 119.331 119.950 0.238 0.000 2.685 191 F HA 0.899 5.425 4.527 -0.000 0.000 0.315 191 F C -0.053 175.984 175.800 0.394 0.000 1.126 191 F CA -0.613 57.542 58.000 0.258 0.000 0.950 191 F CB 2.186 41.311 39.000 0.209 0.000 1.360 191 F HN 1.088 nan 8.300 nan 0.000 0.469 192 Y N -1.083 119.471 120.300 0.424 0.000 2.620 192 Y HA 0.595 5.145 4.550 0.001 0.000 0.331 192 Y C -1.403 174.682 175.900 0.308 0.000 1.173 192 Y CA -1.190 57.112 58.100 0.337 0.000 1.076 192 Y CB 0.492 39.043 38.460 0.151 0.000 1.336 192 Y HN 0.391 nan 8.280 nan 0.000 0.459 193 I N 0.496 121.325 120.570 0.431 0.000 3.194 193 I HA 0.163 4.334 4.170 0.000 0.000 0.271 193 I C 0.262 176.603 176.117 0.375 0.000 1.150 193 I CA 0.429 61.894 61.300 0.276 0.000 1.440 193 I CB 0.171 38.299 38.000 0.214 0.000 1.276 193 I HN 0.585 nan 8.210 nan 0.000 0.457 194 S N 1.906 117.870 115.700 0.440 0.000 2.456 194 S HA 0.325 4.796 4.470 0.000 0.000 0.316 194 S C -1.695 173.060 174.600 0.259 0.000 1.089 194 S CA -0.959 57.441 58.200 0.334 0.000 1.101 194 S CB 2.144 65.505 63.200 0.269 0.000 0.995 194 S HN -0.071 nan 8.310 nan 0.000 0.468 195 P HA -0.193 nan 4.420 nan 0.000 0.218 195 P C 1.506 178.710 177.300 -0.159 0.000 1.146 195 P CA 0.853 63.836 63.100 -0.196 0.000 0.813 195 P CB 0.058 31.676 31.700 -0.136 0.000 0.778 196 R N -0.423 120.046 120.500 -0.051 0.000 2.159 196 R HA -0.057 4.283 4.340 0.000 0.000 0.237 196 R C 0.694 176.913 176.300 -0.136 0.000 1.131 196 R CA 1.189 57.250 56.100 -0.064 0.000 0.982 196 R CB -0.661 29.638 30.300 -0.002 0.000 0.868 196 R HN 0.247 nan 8.270 nan 0.000 0.453 197 I N 1.232 121.690 120.570 -0.187 0.000 2.680 197 I HA 0.232 4.402 4.170 0.000 0.000 0.291 197 I C -1.117 174.624 176.117 -0.627 0.000 1.244 197 I CA -0.671 60.380 61.300 -0.414 0.000 1.042 197 I CB 2.331 40.009 38.000 -0.536 0.000 1.277 197 I HN 0.285 nan 8.210 nan 0.000 0.423 198 T N 2.738 116.882 114.554 -0.683 0.000 2.948 198 T HA 0.740 5.090 4.350 0.000 0.000 0.285 198 T C -0.815 173.314 174.700 -0.951 0.000 1.019 198 T CA -0.553 61.200 62.100 -0.579 0.000 1.013 198 T CB 1.600 70.359 68.868 -0.180 0.000 1.117 198 T HN 0.314 nan 8.240 nan 0.000 0.533 199 F N -0.374 119.648 119.950 0.120 0.000 2.581 199 F HA 0.466 4.993 4.527 -0.000 0.000 0.311 199 F C -2.167 173.760 175.800 0.211 0.000 1.113 199 F CA -2.532 55.535 58.000 0.113 0.000 0.935 199 F CB 1.797 40.847 39.000 0.082 0.000 1.232 199 F HN 0.328 nan 8.300 nan 0.000 0.445 200 P HA 0.016 nan 4.420 nan 0.000 0.218 200 P C 0.340 177.889 177.300 0.415 0.000 1.148 200 P CA 1.261 64.529 63.100 0.279 0.000 0.822 200 P CB 0.345 32.168 31.700 0.204 0.000 0.784 201 G N -3.031 106.039 108.800 0.450 0.000 2.645 201 G HA2 0.329 4.289 3.960 0.000 0.000 0.292 201 G HA3 0.329 4.289 3.960 0.000 0.000 0.292 201 G C 0.078 174.935 174.900 -0.071 0.000 1.415 201 G CA -0.642 44.688 45.100 0.383 0.000 0.785 201 G HN -0.049 nan 8.290 nan 0.000 0.483 202 L N 0.230 121.038 121.223 -0.691 0.000 2.131 202 L HA -0.064 4.276 4.340 0.000 0.000 0.210 202 L C 2.686 179.271 176.870 -0.475 0.000 1.092 202 L CA 1.043 55.405 54.840 -0.797 0.000 0.759 202 L CB -0.427 41.080 42.059 -0.921 0.000 0.903 202 L HN 0.610 nan 8.230 nan 0.000 0.435 203 H N -0.114 118.971 119.070 0.026 0.000 2.321 203 H HA -0.161 4.395 4.556 0.000 0.000 0.300 203 H C 2.020 177.347 175.328 -0.002 0.000 1.087 203 H CA 1.629 57.771 56.048 0.156 0.000 1.319 203 H CB -0.249 29.603 29.762 0.150 0.000 1.379 203 H HN 0.363 nan 8.280 nan 0.000 0.501 204 E N 0.982 121.252 120.200 0.116 0.000 2.150 204 E HA -0.050 4.300 4.350 0.000 0.000 0.193 204 E C 2.422 178.815 176.600 -0.345 0.000 0.985 204 E CA 0.281 56.706 56.400 0.041 0.000 0.814 204 E CB -0.204 29.631 29.700 0.227 0.000 0.752 204 E HN 0.261 nan 8.360 nan 0.000 0.466 205 L N 0.000 120.878 121.223 -0.575 0.000 2.017 205 L HA -0.172 4.168 4.340 0.000 0.000 0.208 205 L C 2.045 178.521 176.870 -0.657 0.000 1.073 205 L CA 1.052 55.199 54.840 -1.155 0.000 0.745 205 L CB -0.073 41.627 42.059 -0.598 0.000 0.894 205 L HN 0.038 nan 8.230 nan 0.000 0.432 206 V N -0.219 119.396 119.914 -0.498 0.000 2.515 206 V HA -0.241 3.879 4.120 0.000 0.000 0.250 206 V C 2.626 178.528 176.094 -0.320 0.000 1.058 206 V CA 1.743 63.750 62.300 -0.488 0.000 1.064 206 V CB -0.665 30.681 31.823 -0.795 0.000 0.675 206 V HN 0.431 nan 8.190 nan 0.000 0.461 207 R N -0.755 119.619 120.500 -0.209 0.000 2.092 207 R HA -0.161 4.179 4.340 0.000 0.000 0.231 207 R C 2.327 178.517 176.300 -0.183 0.000 1.119 207 R CA 1.703 57.732 56.100 -0.119 0.000 0.970 207 R CB -0.444 29.842 30.300 -0.023 0.000 0.864 207 R HN 0.666 nan 8.270 nan 0.000 0.440 208 H N -0.314 118.537 119.070 -0.365 0.000 2.326 208 H HA -0.141 4.415 4.556 0.000 0.000 0.301 208 H C 1.333 176.397 175.328 -0.440 0.000 1.081 208 H CA 1.754 57.555 56.048 -0.412 0.000 1.334 208 H CB -0.107 29.290 29.762 -0.608 0.000 1.385 208 H HN 0.146 nan 8.280 nan 0.000 0.504 209 Y N -0.279 119.760 120.300 -0.434 0.000 2.457 209 Y HA -0.042 4.508 4.550 0.000 0.000 0.292 209 Y C 2.700 178.333 175.900 -0.445 0.000 1.125 209 Y CA 1.332 59.162 58.100 -0.450 0.000 1.254 209 Y CB -0.397 37.805 38.460 -0.429 0.000 1.012 209 Y HN 0.259 nan 8.280 nan 0.000 0.555 210 T N -0.230 114.146 114.554 -0.296 0.000 2.857 210 T HA -0.111 4.239 4.350 0.000 0.000 0.266 210 T C 1.531 176.109 174.700 -0.202 0.000 1.048 210 T CA 1.315 63.253 62.100 -0.270 0.000 1.139 210 T CB -0.162 68.583 68.868 -0.204 0.000 0.874 210 T HN 0.323 nan 8.240 nan 0.000 0.455 211 N N 1.149 119.714 118.700 -0.224 0.000 2.412 211 N HA 0.309 5.049 4.740 0.000 0.000 0.184 211 N C 0.075 175.459 175.510 -0.210 0.000 1.101 211 N CA 0.146 53.083 53.050 -0.188 0.000 0.881 211 N CB 0.454 38.843 38.487 -0.163 0.000 0.969 211 N HN 0.370 nan 8.380 nan 0.000 0.459 212 A N -0.512 122.141 122.820 -0.279 0.000 2.547 212 A HA 0.390 4.710 4.320 0.000 0.000 0.298 212 A C 0.815 178.309 177.584 -0.150 0.000 1.062 212 A CA -0.421 51.482 52.037 -0.224 0.000 0.748 212 A CB 0.372 19.203 19.000 -0.282 0.000 1.288 212 A HN 0.041 nan 8.150 nan 0.000 0.396 213 S N 1.356 117.024 115.700 -0.052 0.000 2.368 213 S HA -0.065 4.406 4.470 0.000 0.000 0.224 213 S C 0.772 175.444 174.600 0.120 0.000 1.029 213 S CA 1.491 59.695 58.200 0.006 0.000 0.988 213 S CB -0.413 62.786 63.200 -0.002 0.000 0.838 213 S HN 1.720 nan 8.310 nan 0.000 0.462 214 D N 1.440 121.905 120.400 0.109 0.000 2.692 214 D HA -0.103 4.538 4.640 0.000 0.000 0.233 214 D C 0.871 177.315 176.300 0.239 0.000 1.172 214 D CA 1.529 55.648 54.000 0.198 0.000 0.636 214 D CB -1.571 39.417 40.800 0.312 0.000 1.028 214 D HN 1.031 nan 8.370 nan 0.000 0.419 215 G N -1.612 107.278 108.800 0.151 0.000 2.238 215 G HA2 -0.248 3.713 3.960 0.000 0.000 0.217 215 G HA3 -0.248 3.713 3.960 0.000 0.000 0.217 215 G C 0.414 175.390 174.900 0.127 0.000 0.996 215 G CA 0.040 45.229 45.100 0.148 0.000 0.632 215 G HN 0.509 nan 8.290 nan 0.000 0.503 216 L N 1.704 122.948 121.223 0.034 0.000 2.395 216 L HA 0.218 4.558 4.340 0.000 0.000 0.269 216 L C 2.724 179.615 176.870 0.036 0.000 1.133 216 L CA -0.294 54.487 54.840 -0.098 0.000 0.812 216 L CB 0.923 42.763 42.059 -0.365 0.000 1.125 216 L HN 0.552 nan 8.230 nan 0.000 0.452 217 C N -0.263 119.118 119.300 0.135 0.000 2.398 217 C HA -0.085 4.375 4.460 0.000 0.000 0.279 217 C C 1.173 176.209 174.990 0.077 0.000 1.250 217 C CA 0.690 59.784 59.018 0.127 0.000 1.786 217 C CB -1.238 26.602 27.740 0.167 0.000 2.018 217 C HN 0.895 nan 8.230 nan 0.000 0.494 218 T N -2.194 112.371 114.554 0.019 0.000 2.733 218 T HA 0.381 4.731 4.350 0.000 0.000 0.312 218 T C -1.403 173.240 174.700 -0.096 0.000 1.590 218 T CA -0.707 61.396 62.100 0.004 0.000 1.005 218 T CB 0.870 69.795 68.868 0.095 0.000 1.528 218 T HN 0.431 nan 8.240 nan 0.000 0.496 219 R N 1.580 122.018 120.500 -0.102 0.000 2.537 219 R HA 0.438 4.778 4.340 0.000 0.000 0.280 219 R C -0.044 176.103 176.300 -0.254 0.000 1.058 219 R CA -0.203 55.796 56.100 -0.167 0.000 1.057 219 R CB 0.198 30.416 30.300 -0.136 0.000 0.973 219 R HN 0.464 nan 8.270 nan 0.000 0.438 220 L N 3.169 124.148 121.223 -0.407 0.000 2.410 220 L HA 0.051 4.391 4.340 0.000 0.000 0.273 220 L C 1.238 177.887 176.870 -0.368 0.000 1.144 220 L CA -0.019 54.413 54.840 -0.681 0.000 0.863 220 L CB 0.848 42.024 42.059 -1.471 0.000 1.140 220 L HN 0.862 nan 8.230 nan 0.000 0.463 221 S N 4.325 119.969 115.700 -0.093 0.000 3.641 221 S HA 0.374 4.844 4.470 0.000 0.000 0.180 221 S C 0.583 175.363 174.600 0.300 0.000 0.854 221 S CA -0.699 57.525 58.200 0.040 0.000 1.343 221 S CB 0.269 63.435 63.200 -0.057 0.000 0.685 221 S HN 0.575 nan 8.310 nan 0.000 0.724 222 R N 1.654 122.294 120.500 0.234 0.000 2.549 222 R HA 0.615 4.955 4.340 0.000 0.000 0.267 222 R C -2.780 173.575 176.300 0.091 0.000 1.045 222 R CA -2.009 54.210 56.100 0.199 0.000 1.115 222 R CB -0.139 30.213 30.300 0.086 0.000 1.121 222 R HN 0.336 nan 8.270 nan 0.000 0.543 223 P HA 0.059 nan 4.420 nan 0.000 0.276 223 P C -0.397 176.865 177.300 -0.063 0.000 1.244 223 P CA -0.623 62.303 63.100 -0.289 0.000 0.801 223 P CB 0.580 32.221 31.700 -0.098 0.000 1.006 224 C N 2.806 122.094 119.300 -0.020 0.000 2.538 224 C HA -0.018 4.442 4.460 0.000 0.000 0.408 224 C C 0.509 175.603 174.990 0.173 0.000 1.421 224 C CA 0.108 59.163 59.018 0.061 0.000 1.642 224 C CB -1.385 26.309 27.740 -0.077 0.000 2.553 224 C HN 0.422 nan 8.230 nan 0.000 0.604 225 Q N 4.343 124.204 119.800 0.103 0.000 2.304 225 Q HA 0.289 4.629 4.340 0.000 0.000 0.260 225 Q C 0.621 176.693 176.000 0.120 0.000 0.965 225 Q CA 0.321 56.177 55.803 0.088 0.000 0.898 225 Q CB 1.086 29.857 28.738 0.055 0.000 1.196 225 Q HN 0.903 nan 8.270 nan 0.000 0.402 226 T N 0.000 114.613 114.554 0.098 0.000 3.816 226 T HA 0.000 4.350 4.350 0.000 0.000 0.228 226 T CA 0.000 62.155 62.100 0.091 0.000 1.349 226 T CB 0.000 68.886 68.868 0.029 0.000 0.612 226 T HN 0.000 nan 8.240 nan 0.000 0.658