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 3lx7_1_A DATA FIRST_RESID 129 DATA SEQUENCE GRENLYFXXX XKPPPLCGAI PASGDYVARP GDKVAARVXX XXXXXQWILA DATA SEQUENCE EVVSYSHATN KYEVDDIXXX XXERHTLSRR RVIPLPQWKA NPETDPEALF DATA SEQUENCE QKEQLVLALY PQTTCFYRAL IHAPPQRPQD DYSVLFEDTS YADGYSPPLN DATA SEQUENCE VAQRYVVAC 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 129 G HA2 0.000 nan 3.960 nan 0.000 0.244 129 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 129 G C 0.000 174.889 174.900 -0.018 0.000 0.946 129 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 130 R N 1.671 122.168 120.500 -0.005 0.000 2.801 130 R HA 0.648 4.996 4.340 0.014 0.000 0.273 130 R C 0.943 177.225 176.300 -0.030 0.000 1.080 130 R CA 0.324 56.422 56.100 -0.004 0.000 1.197 130 R CB -0.115 30.206 30.300 0.036 0.000 1.109 130 R HN 1.123 nan 8.270 nan 0.000 0.535 131 E N 0.714 120.873 120.200 -0.069 0.000 2.422 131 E HA -0.053 4.305 4.350 0.014 0.000 0.260 131 E C -0.642 175.853 176.600 -0.175 0.000 1.108 131 E CA 0.493 56.801 56.400 -0.154 0.000 0.943 131 E CB 0.545 30.082 29.700 -0.272 0.000 0.961 131 E HN 0.811 nan 8.360 nan 0.000 0.443 132 N N 1.188 119.803 118.700 -0.142 0.000 2.143 132 N HA 0.154 4.903 4.740 0.014 0.000 0.229 132 N C -0.729 174.846 175.510 0.108 0.000 1.294 132 N CA -0.420 52.628 53.050 -0.003 0.000 0.883 132 N CB 0.411 38.957 38.487 0.099 0.000 1.148 132 N HN 0.287 nan 8.380 nan 0.000 0.511 133 L N 0.967 122.117 121.223 -0.122 0.000 2.381 133 L HA 0.568 4.916 4.340 0.014 0.000 0.274 133 L C -1.855 174.824 176.870 -0.320 0.000 0.988 133 L CA -0.972 53.798 54.840 -0.117 0.000 0.824 133 L CB 1.109 43.130 42.059 -0.064 0.000 1.263 133 L HN 0.062 nan 8.230 nan 0.000 0.410 134 Y N 4.571 124.933 120.300 0.103 0.000 2.429 134 Y HA 0.659 5.218 4.550 0.015 0.000 0.342 134 Y C -0.261 175.825 175.900 0.311 0.000 1.004 134 Y CA -0.532 57.617 58.100 0.080 0.000 1.075 134 Y CB 1.467 39.943 38.460 0.027 0.000 1.214 134 Y HN 0.359 nan 8.280 nan 0.000 0.455 141 P HA 0.232 nan 4.420 nan 0.000 0.271 141 P C -2.426 174.717 177.300 -0.262 0.000 1.216 141 P CA -0.823 62.097 63.100 -0.301 0.000 0.776 141 P CB -0.062 31.667 31.700 0.048 0.000 0.881 142 P HA 0.271 nan 4.420 nan 0.000 0.274 142 P C -2.636 174.584 177.300 -0.134 0.000 1.246 142 P CA -1.946 61.019 63.100 -0.226 0.000 0.795 142 P CB -0.820 30.707 31.700 -0.288 0.000 1.006 143 P HA -0.006 nan 4.420 nan 0.000 0.263 143 P C 0.653 177.908 177.300 -0.075 0.000 1.175 143 P CA 0.757 63.798 63.100 -0.099 0.000 0.761 143 P CB -0.069 31.563 31.700 -0.113 0.000 0.794 144 L N -1.088 120.092 121.223 -0.071 0.000 4.937 144 L HA -0.230 4.119 4.340 0.014 0.000 0.422 144 L C 0.329 177.283 176.870 0.141 0.000 1.059 144 L CA -0.011 54.819 54.840 -0.017 0.000 1.111 144 L CB -2.086 39.905 42.059 -0.112 0.000 2.033 144 L HN 0.460 nan 8.230 nan 0.000 0.708 145 C N 1.702 121.068 119.300 0.111 0.000 2.256 145 C HA 0.570 5.038 4.460 0.014 0.000 0.333 145 C C 1.840 176.862 174.990 0.053 0.000 1.183 145 C CA 0.530 59.636 59.018 0.147 0.000 1.692 145 C CB -0.805 26.988 27.740 0.088 0.000 2.274 145 C HN 0.844 nan 8.230 nan 0.000 0.509 146 G N 5.117 113.955 108.800 0.062 0.000 2.622 146 G HA2 -0.251 3.717 3.960 0.014 0.000 0.307 146 G HA3 -0.251 3.717 3.960 0.014 0.000 0.307 146 G C 1.219 176.061 174.900 -0.096 0.000 1.226 146 G CA 0.523 45.630 45.100 0.012 0.000 0.997 146 G HN 1.827 nan 8.290 nan 0.000 0.551 147 A N -0.379 122.229 122.820 -0.354 0.000 2.168 147 A HA 0.383 4.711 4.320 0.014 0.000 0.215 147 A C 1.319 178.662 177.584 -0.401 0.000 1.152 147 A CA 1.347 52.870 52.037 -0.856 0.000 0.716 147 A CB -0.257 17.808 19.000 -1.558 0.000 0.794 147 A HN 0.719 nan 8.150 nan 0.000 0.465 148 I N 1.881 122.327 120.570 -0.208 0.000 2.452 148 I HA 0.170 4.348 4.170 0.014 0.000 0.287 148 I C -2.179 173.888 176.117 -0.084 0.000 1.079 148 I CA -2.754 58.471 61.300 -0.126 0.000 1.387 148 I CB -0.066 37.876 38.000 -0.096 0.000 1.404 148 I HN 0.079 nan 8.210 nan 0.000 0.522 149 P HA 0.205 nan 4.420 nan 0.000 0.276 149 P C -0.457 176.799 177.300 -0.074 0.000 1.252 149 P CA -0.529 62.545 63.100 -0.043 0.000 0.802 149 P CB 0.739 32.430 31.700 -0.014 0.000 1.035 150 A N 1.593 124.356 122.820 -0.096 0.000 2.466 150 A HA 0.326 4.655 4.320 0.014 0.000 0.238 150 A C 0.919 178.482 177.584 -0.036 0.000 1.074 150 A CA 0.133 52.079 52.037 -0.151 0.000 0.774 150 A CB -0.735 18.179 19.000 -0.144 0.000 1.015 150 A HN 0.642 nan 8.150 nan 0.000 0.498 151 S N 1.037 116.732 115.700 -0.007 0.000 2.614 151 S HA 0.410 4.888 4.470 0.014 0.000 0.265 151 S C 1.290 175.948 174.600 0.096 0.000 1.303 151 S CA -0.064 58.163 58.200 0.046 0.000 1.000 151 S CB 0.992 64.224 63.200 0.053 0.000 0.935 151 S HN 1.446 nan 8.310 nan 0.000 0.551 152 G N 0.029 108.872 108.800 0.073 0.000 2.559 152 G HA2 -0.063 3.905 3.960 0.014 0.000 0.216 152 G HA3 -0.063 3.905 3.960 0.014 0.000 0.216 152 G C 0.639 175.587 174.900 0.081 0.000 1.126 152 G CA 0.361 45.507 45.100 0.077 0.000 0.778 152 G HN 0.754 nan 8.290 nan 0.000 0.543 153 D N -1.502 118.954 120.400 0.093 0.000 2.349 153 D HA 0.076 4.724 4.640 0.014 0.000 0.215 153 D C 0.109 176.459 176.300 0.084 0.000 1.016 153 D CA -0.290 53.758 54.000 0.080 0.000 0.870 153 D CB 0.101 40.947 40.800 0.077 0.000 0.917 153 D HN 0.342 nan 8.370 nan 0.000 0.524 154 Y N 1.153 121.448 120.300 -0.009 0.000 2.319 154 Y HA 0.295 4.852 4.550 0.012 0.000 0.328 154 Y C -0.434 175.423 175.900 -0.071 0.000 1.133 154 Y CA -0.334 57.756 58.100 -0.017 0.000 1.265 154 Y CB 0.757 39.223 38.460 0.010 0.000 1.218 154 Y HN -0.365 nan 8.280 nan 0.000 0.508 155 V N 6.322 125.732 119.914 -0.840 0.000 2.483 155 V HA 0.581 4.709 4.120 0.014 0.000 0.297 155 V C -0.144 175.402 176.094 -0.914 0.000 1.027 155 V CA -1.080 60.755 62.300 -0.775 0.000 0.855 155 V CB 1.038 32.340 31.823 -0.868 0.000 0.995 155 V HN 1.029 nan 8.190 nan 0.000 0.424 156 A N 6.231 128.842 122.820 -0.348 0.000 2.498 156 A HA 0.530 4.859 4.320 0.014 0.000 0.239 156 A C 0.414 177.994 177.584 -0.007 0.000 1.068 156 A CA -0.131 51.853 52.037 -0.089 0.000 0.766 156 A CB 0.143 19.169 19.000 0.045 0.000 1.003 156 A HN 0.725 nan 8.150 nan 0.000 0.497 157 R N 1.562 122.065 120.500 0.005 0.000 2.528 157 R HA 0.393 4.742 4.340 0.014 0.000 0.271 157 R C -2.814 173.524 176.300 0.064 0.000 1.056 157 R CA -2.589 53.528 56.100 0.027 0.000 1.117 157 R CB -0.651 29.665 30.300 0.027 0.000 1.085 157 R HN 0.401 nan 8.270 nan 0.000 0.530 158 P HA -0.003 nan 4.420 nan 0.000 0.262 158 P C 0.714 178.047 177.300 0.054 0.000 1.182 158 P CA 1.133 64.277 63.100 0.073 0.000 0.761 158 P CB 0.351 32.091 31.700 0.067 0.000 0.795 159 G N 2.119 110.951 108.800 0.053 0.000 2.253 159 G HA2 -0.218 3.750 3.960 0.014 0.000 0.251 159 G HA3 -0.218 3.750 3.960 0.014 0.000 0.251 159 G C 0.042 174.967 174.900 0.042 0.000 0.998 159 G CA -0.155 44.971 45.100 0.044 0.000 0.621 159 G HN 0.502 nan 8.290 nan 0.000 0.524 160 D N 1.398 121.824 120.400 0.043 0.000 2.399 160 D HA 0.483 5.131 4.640 0.014 0.000 0.241 160 D C 0.726 177.053 176.300 0.045 0.000 1.133 160 D CA 0.171 54.196 54.000 0.042 0.000 0.890 160 D CB 0.680 41.514 40.800 0.057 0.000 1.201 160 D HN 0.014 nan 8.370 nan 0.000 0.432 161 K N 0.787 121.222 120.400 0.059 0.000 2.205 161 K HA 0.439 4.767 4.320 0.014 0.000 0.279 161 K C -0.223 176.422 176.600 0.074 0.000 1.027 161 K CA -0.667 55.674 56.287 0.091 0.000 0.932 161 K CB 1.083 33.675 32.500 0.153 0.000 1.032 161 K HN 0.309 nan 8.250 nan 0.000 0.466 162 V N -1.629 118.322 119.914 0.062 0.000 3.078 162 V HA 0.861 4.989 4.120 0.014 0.000 0.311 162 V C -0.609 175.487 176.094 0.003 0.000 1.138 162 V CA -1.422 60.877 62.300 -0.002 0.000 1.007 162 V CB 1.961 33.730 31.823 -0.090 0.000 1.045 162 V HN 0.668 nan 8.190 nan 0.000 0.432 163 A N 1.938 124.655 122.820 -0.170 0.000 2.289 163 A HA 0.923 5.252 4.320 0.014 0.000 0.298 163 A C 0.250 177.905 177.584 0.117 0.000 1.208 163 A CA 0.056 51.926 52.037 -0.279 0.000 0.845 163 A CB 0.416 18.816 19.000 -1.001 0.000 1.125 163 A HN 2.320 nan 8.150 nan 0.000 0.517 164 A N 3.037 125.964 122.820 0.178 0.000 2.335 164 A HA 0.646 4.974 4.320 0.014 0.000 0.304 164 A C 0.039 177.507 177.584 -0.193 0.000 1.118 164 A CA -0.682 51.376 52.037 0.035 0.000 0.757 164 A CB 0.631 19.598 19.000 -0.055 0.000 1.188 164 A HN 0.871 nan 8.150 nan 0.000 0.460 165 R N 2.977 123.079 120.500 -0.665 0.000 2.272 165 R HA 0.474 4.822 4.340 0.014 0.000 0.334 165 R C -0.756 175.199 176.300 -0.576 0.000 1.117 165 R CA 0.057 55.516 56.100 -1.068 0.000 0.966 165 R CB 0.112 29.376 30.300 -1.727 0.000 1.049 165 R HN 0.538 nan 8.270 nan 0.000 0.477 175 W N 2.622 123.864 121.300 -0.097 0.000 2.322 175 W HA 0.692 5.355 4.660 0.004 0.000 0.307 175 W C 0.784 177.309 176.519 0.010 0.000 1.220 175 W CA -0.164 57.140 57.345 -0.069 0.000 1.210 175 W CB 1.012 30.434 29.460 -0.065 0.000 1.223 175 W HN 0.892 nan 8.180 nan 0.000 0.511 176 I N 1.436 122.150 120.570 0.241 0.000 2.892 176 I HA 0.595 4.773 4.170 0.014 0.000 0.306 176 I C -1.036 175.289 176.117 0.347 0.000 1.078 176 I CA -1.661 59.773 61.300 0.223 0.000 1.032 176 I CB 1.532 39.557 38.000 0.043 0.000 1.229 176 I HN 0.131 nan 8.210 nan 0.000 0.435 177 L N 4.126 125.547 121.223 0.329 0.000 2.360 177 L HA 0.763 5.111 4.340 0.014 0.000 0.276 177 L C -0.063 176.904 176.870 0.161 0.000 1.121 177 L CA 0.571 55.602 54.840 0.318 0.000 0.845 177 L CB 0.392 42.535 42.059 0.140 0.000 1.143 177 L HN 0.938 nan 8.230 nan 0.000 0.452 178 A N 4.579 127.485 122.820 0.143 0.000 2.594 178 A HA 0.709 5.037 4.320 0.014 0.000 0.291 178 A C -1.306 176.327 177.584 0.081 0.000 1.105 178 A CA -0.667 51.428 52.037 0.096 0.000 0.694 178 A CB 1.242 20.283 19.000 0.067 0.000 1.291 178 A HN 0.689 nan 8.150 nan 0.000 0.410 179 E N 0.734 120.976 120.200 0.069 0.000 2.210 179 E HA 0.563 4.922 4.350 0.014 0.000 0.266 179 E C -1.320 175.310 176.600 0.049 0.000 0.883 179 E CA -0.627 55.808 56.400 0.058 0.000 0.761 179 E CB 1.818 31.555 29.700 0.063 0.000 1.156 179 E HN 0.474 nan 8.360 nan 0.000 0.412 180 V N 4.736 124.671 119.914 0.036 0.000 2.655 180 V HA -0.008 4.120 4.120 0.014 0.000 0.300 180 V C 0.977 177.126 176.094 0.093 0.000 1.044 180 V CA 0.084 62.420 62.300 0.061 0.000 1.095 180 V CB 1.204 33.066 31.823 0.065 0.000 0.952 180 V HN 0.732 nan 8.190 nan 0.000 0.485 181 V N 3.054 123.039 119.914 0.118 0.000 2.690 181 V HA 0.162 4.290 4.120 0.014 0.000 0.240 181 V C 0.714 176.877 176.094 0.116 0.000 1.078 181 V CA 1.293 63.652 62.300 0.100 0.000 1.102 181 V CB 0.789 32.661 31.823 0.082 0.000 0.800 181 V HN 0.979 nan 8.190 nan 0.000 0.479 182 S N -1.414 114.383 115.700 0.161 0.000 2.588 182 S HA 0.668 5.146 4.470 0.014 0.000 0.269 182 S C -1.583 173.145 174.600 0.213 0.000 1.157 182 S CA -0.578 57.711 58.200 0.148 0.000 0.824 182 S CB 2.308 65.555 63.200 0.080 0.000 1.126 182 S HN 0.208 nan 8.310 nan 0.000 0.464 183 Y N 0.767 121.049 120.300 -0.029 0.000 2.477 183 Y HA 0.725 5.283 4.550 0.012 0.000 0.347 183 Y C -0.707 175.093 175.900 -0.166 0.000 0.981 183 Y CA -0.403 57.572 58.100 -0.208 0.000 1.033 183 Y CB 2.300 40.521 38.460 -0.398 0.000 1.245 183 Y HN 0.976 nan 8.280 nan 0.000 0.455 184 S N 4.435 119.553 115.700 -0.971 0.000 2.498 184 S HA 0.326 4.804 4.470 0.014 0.000 0.317 184 S C 0.122 174.114 174.600 -1.012 0.000 1.090 184 S CA -0.524 57.268 58.200 -0.680 0.000 1.089 184 S CB 0.343 63.311 63.200 -0.387 0.000 0.997 184 S HN 0.934 nan 8.310 nan 0.000 0.470 185 H N 3.644 122.428 119.070 -0.476 0.000 2.502 185 H HA 0.033 4.598 4.556 0.015 0.000 0.283 185 H C 2.149 177.377 175.328 -0.167 0.000 1.015 185 H CA 1.146 57.066 56.048 -0.213 0.000 1.298 185 H CB 0.185 29.949 29.762 0.003 0.000 1.411 185 H HN 0.744 nan 8.280 nan 0.000 0.556 186 A N 0.955 123.736 122.820 -0.064 0.000 1.898 186 A HA -0.134 4.194 4.320 0.014 0.000 0.216 186 A C 2.471 179.999 177.584 -0.093 0.000 1.181 186 A CA 2.092 54.094 52.037 -0.059 0.000 0.620 186 A CB -0.500 18.467 19.000 -0.055 0.000 0.819 186 A HN 0.498 nan 8.150 nan 0.000 0.442 187 T N -5.188 109.265 114.554 -0.169 0.000 3.010 187 T HA 0.132 4.490 4.350 0.014 0.000 0.257 187 T C 0.418 175.013 174.700 -0.175 0.000 1.020 187 T CA 0.361 62.374 62.100 -0.145 0.000 0.938 187 T CB -0.151 68.634 68.868 -0.139 0.000 1.049 187 T HN 0.356 nan 8.240 nan 0.000 0.522 188 N N 1.574 120.093 118.700 -0.301 0.000 2.727 188 N HA -0.130 4.618 4.740 0.014 0.000 0.249 188 N C -0.819 174.553 175.510 -0.231 0.000 1.048 188 N CA 0.898 53.777 53.050 -0.285 0.000 0.714 188 N CB -1.037 37.430 38.487 -0.033 0.000 0.959 188 N HN 0.663 nan 8.380 nan 0.000 0.544 189 K N 0.125 120.279 120.400 -0.410 0.000 2.316 189 K HA 0.405 4.734 4.320 0.014 0.000 0.251 189 K C -0.529 175.932 176.600 -0.232 0.000 0.934 189 K CA -0.536 55.641 56.287 -0.182 0.000 0.802 189 K CB 1.235 33.674 32.500 -0.101 0.000 1.171 189 K HN -0.023 nan 8.250 nan 0.000 0.426 190 Y N 0.353 120.702 120.300 0.082 0.000 2.335 190 Y HA 0.157 4.715 4.550 0.013 0.000 0.323 190 Y C 0.631 176.565 175.900 0.057 0.000 1.224 190 Y CA -0.367 57.807 58.100 0.124 0.000 1.241 190 Y CB 1.456 40.006 38.460 0.150 0.000 1.235 190 Y HN 0.343 nan 8.280 nan 0.000 0.492 191 E N 1.460 121.799 120.200 0.231 0.000 2.175 191 E HA 0.580 4.938 4.350 0.014 0.000 0.278 191 E C -0.845 175.859 176.600 0.172 0.000 0.969 191 E CA -0.705 55.790 56.400 0.159 0.000 0.796 191 E CB 1.352 31.107 29.700 0.091 0.000 1.104 191 E HN 0.536 nan 8.360 nan 0.000 0.395 192 V N -0.902 119.101 119.914 0.148 0.000 2.914 192 V HA 0.727 4.856 4.120 0.014 0.000 0.314 192 V C -0.873 175.299 176.094 0.131 0.000 1.084 192 V CA -1.093 61.278 62.300 0.118 0.000 0.963 192 V CB 2.503 34.373 31.823 0.079 0.000 1.025 192 V HN 0.557 nan 8.190 nan 0.000 0.432 193 D N 1.568 122.031 120.400 0.105 0.000 2.278 193 D HA 0.545 5.193 4.640 0.014 0.000 0.245 193 D C 0.248 176.617 176.300 0.116 0.000 1.052 193 D CA 0.715 54.774 54.000 0.099 0.000 0.834 193 D CB 1.657 42.494 40.800 0.061 0.000 1.194 193 D HN 1.053 nan 8.370 nan 0.000 0.481 194 D N 1.576 122.062 120.400 0.144 0.000 2.449 194 D HA 0.197 4.845 4.640 0.014 0.000 0.236 194 D C 0.777 177.124 176.300 0.079 0.000 1.149 194 D CA 0.302 54.375 54.000 0.122 0.000 0.878 194 D CB 0.454 41.338 40.800 0.140 0.000 1.198 194 D HN 0.332 nan 8.370 nan 0.000 0.446 202 R N 1.548 121.887 120.500 -0.268 0.000 2.349 202 R HA 0.766 5.115 4.340 0.014 0.000 0.299 202 R C -0.103 175.974 176.300 -0.372 0.000 1.027 202 R CA -0.144 55.844 56.100 -0.187 0.000 0.958 202 R CB 0.009 30.259 30.300 -0.084 0.000 1.047 202 R HN 0.567 nan 8.270 nan 0.000 0.468 203 H N 0.679 119.758 119.070 0.015 0.000 2.717 203 H HA 0.408 4.974 4.556 0.017 0.000 0.366 203 H C -0.832 174.510 175.328 0.024 0.000 1.132 203 H CA -0.729 55.324 56.048 0.009 0.000 1.180 203 H CB 2.586 32.346 29.762 -0.004 0.000 1.678 203 H HN 0.637 nan 8.280 nan 0.000 0.537 204 T N 4.506 119.136 114.554 0.128 0.000 2.743 204 T HA 0.439 4.798 4.350 0.014 0.000 0.292 204 T C 0.310 175.063 174.700 0.089 0.000 0.972 204 T CA -0.529 61.626 62.100 0.091 0.000 0.967 204 T CB 0.199 69.091 68.868 0.040 0.000 0.926 204 T HN 0.225 nan 8.240 nan 0.000 0.459 205 L N 2.156 123.448 121.223 0.115 0.000 2.408 205 L HA 0.516 4.864 4.340 0.014 0.000 0.268 205 L C 0.594 177.546 176.870 0.137 0.000 0.986 205 L CA -1.022 53.878 54.840 0.100 0.000 0.820 205 L CB 2.152 44.263 42.059 0.086 0.000 1.303 205 L HN 0.550 nan 8.230 nan 0.000 0.411 206 S N 1.478 117.230 115.700 0.087 0.000 2.566 206 S HA 0.026 4.504 4.470 0.014 0.000 0.280 206 S C 1.280 176.001 174.600 0.202 0.000 1.343 206 S CA 0.069 58.331 58.200 0.103 0.000 1.036 206 S CB 0.735 63.970 63.200 0.060 0.000 0.866 206 S HN 0.730 nan 8.310 nan 0.000 0.526 207 R N 2.425 123.066 120.500 0.235 0.000 2.127 207 R HA -0.132 4.217 4.340 0.014 0.000 0.238 207 R C 2.648 179.098 176.300 0.251 0.000 1.134 207 R CA 1.738 58.048 56.100 0.349 0.000 0.975 207 R CB -0.598 29.855 30.300 0.255 0.000 0.865 207 R HN 0.760 nan 8.270 nan 0.000 0.447 208 R N 1.129 121.730 120.500 0.169 0.000 2.159 208 R HA -0.097 4.251 4.340 0.014 0.000 0.237 208 R C 1.903 178.304 176.300 0.169 0.000 1.131 208 R CA 1.859 58.046 56.100 0.146 0.000 0.982 208 R CB -1.068 29.293 30.300 0.102 0.000 0.868 208 R HN 0.391 nan 8.270 nan 0.000 0.453 209 R N -0.400 120.173 120.500 0.122 0.000 2.388 209 R HA 0.250 4.598 4.340 0.014 0.000 0.247 209 R C -0.683 175.682 176.300 0.107 0.000 0.931 209 R CA 0.028 56.143 56.100 0.024 0.000 1.082 209 R CB 0.546 30.774 30.300 -0.120 0.000 1.135 209 R HN 0.248 nan 8.270 nan 0.000 0.525 210 V N 1.977 122.008 119.914 0.195 0.000 2.482 210 V HA 0.370 4.498 4.120 0.014 0.000 0.295 210 V C -0.409 175.748 176.094 0.104 0.000 1.026 210 V CA -0.683 61.677 62.300 0.100 0.000 0.856 210 V CB 2.194 33.921 31.823 -0.160 0.000 1.001 210 V HN 0.115 nan 8.190 nan 0.000 0.424 211 I N 7.011 127.619 120.570 0.063 0.000 2.354 211 I HA 0.392 4.570 4.170 0.014 0.000 0.286 211 I C -2.462 173.612 176.117 -0.072 0.000 1.007 211 I CA -2.047 59.225 61.300 -0.047 0.000 1.167 211 I CB 2.167 40.035 38.000 -0.221 0.000 1.320 211 I HN 0.388 nan 8.210 nan 0.000 0.458 212 P HA 0.159 nan 4.420 nan 0.000 0.271 212 P C -0.337 176.954 177.300 -0.015 0.000 1.216 212 P CA -0.131 62.975 63.100 0.011 0.000 0.771 212 P CB 0.547 32.312 31.700 0.108 0.000 0.864 213 L N 4.921 126.151 121.223 0.012 0.000 2.464 213 L HA 0.269 4.617 4.340 0.014 0.000 0.264 213 L C -1.699 175.178 176.870 0.012 0.000 1.199 213 L CA -1.942 52.922 54.840 0.039 0.000 0.818 213 L CB -0.146 41.976 42.059 0.105 0.000 1.102 213 L HN 0.239 nan 8.230 nan 0.000 0.473 214 P HA 0.032 nan 4.420 nan 0.000 0.269 214 P C -0.656 176.622 177.300 -0.037 0.000 1.209 214 P CA -0.070 63.036 63.100 0.009 0.000 0.776 214 P CB 0.846 32.577 31.700 0.051 0.000 0.876 215 Q N 0.610 120.370 119.800 -0.067 0.000 2.392 215 Q HA 0.084 4.432 4.340 0.014 0.000 0.219 215 Q C -0.307 175.443 176.000 -0.417 0.000 0.895 215 Q CA 0.767 56.413 55.803 -0.261 0.000 0.929 215 Q CB 0.241 28.771 28.738 -0.346 0.000 1.077 215 Q HN 0.529 nan 8.270 nan 0.000 0.532 216 W N 0.333 121.614 121.300 -0.032 0.000 2.799 216 W HA 0.494 5.162 4.660 0.013 0.000 0.349 216 W C -0.504 175.991 176.519 -0.039 0.000 1.100 216 W CA -0.823 56.504 57.345 -0.031 0.000 1.174 216 W CB 1.256 30.706 29.460 -0.015 0.000 1.427 216 W HN -0.383 nan 8.180 nan 0.000 0.547 217 K N 1.534 122.052 120.400 0.195 0.000 2.426 217 K HA 0.785 5.114 4.320 0.014 0.000 0.254 217 K C -0.785 175.812 176.600 -0.005 0.000 0.936 217 K CA -0.498 55.827 56.287 0.064 0.000 0.801 217 K CB 1.421 33.922 32.500 0.001 0.000 1.139 217 K HN 0.616 nan 8.250 nan 0.000 0.424 218 A N 3.050 125.832 122.820 -0.062 0.000 2.281 218 A HA 0.341 4.670 4.320 0.014 0.000 0.329 218 A C -0.424 177.019 177.584 -0.236 0.000 1.122 218 A CA -0.805 51.093 52.037 -0.232 0.000 0.850 218 A CB 0.737 19.545 19.000 -0.319 0.000 1.207 218 A HN 0.812 nan 8.150 nan 0.000 0.495 219 N N 0.605 119.126 118.700 -0.300 0.000 2.452 219 N HA 0.165 4.913 4.740 0.014 0.000 0.266 219 N C -1.951 173.448 175.510 -0.184 0.000 1.175 219 N CA -1.635 51.292 53.050 -0.205 0.000 0.945 219 N CB 1.145 39.532 38.487 -0.167 0.000 1.063 219 N HN 0.142 nan 8.380 nan 0.000 0.472 220 P HA -0.089 nan 4.420 nan 0.000 0.221 220 P C 0.258 177.495 177.300 -0.105 0.000 1.145 220 P CA 1.313 64.340 63.100 -0.122 0.000 0.795 220 P CB 0.370 32.000 31.700 -0.117 0.000 0.775 221 E N -1.622 118.518 120.200 -0.100 0.000 2.385 221 E HA -0.048 4.310 4.350 0.014 0.000 0.194 221 E C 1.703 178.253 176.600 -0.084 0.000 1.013 221 E CA 1.362 57.715 56.400 -0.078 0.000 0.866 221 E CB -0.194 29.468 29.700 -0.062 0.000 0.832 221 E HN 0.391 nan 8.360 nan 0.000 0.500 222 T N -2.404 112.078 114.554 -0.120 0.000 3.038 222 T HA 0.055 4.413 4.350 0.014 0.000 0.244 222 T C 0.695 175.302 174.700 -0.154 0.000 1.016 222 T CA 0.018 62.038 62.100 -0.133 0.000 1.098 222 T CB 0.295 69.063 68.868 -0.167 0.000 0.954 222 T HN -0.169 nan 8.240 nan 0.000 0.469 223 D N 2.753 123.031 120.400 -0.204 0.000 2.607 223 D HA 0.234 4.882 4.640 0.014 0.000 0.318 223 D C -1.964 174.276 176.300 -0.101 0.000 1.212 223 D CA -1.296 52.606 54.000 -0.163 0.000 0.861 223 D CB 1.677 42.279 40.800 -0.330 0.000 1.064 223 D HN 0.293 nan 8.370 nan 0.000 0.500 224 P HA -0.149 nan 4.420 nan 0.000 0.226 224 P C 1.416 178.692 177.300 -0.040 0.000 1.153 224 P CA 0.850 63.916 63.100 -0.058 0.000 0.777 224 P CB 0.420 32.091 31.700 -0.047 0.000 0.794 225 E N 1.027 121.211 120.200 -0.027 0.000 2.265 225 E HA -0.129 4.229 4.350 0.014 0.000 0.196 225 E C 1.639 178.210 176.600 -0.047 0.000 0.996 225 E CA 1.299 57.685 56.400 -0.024 0.000 0.832 225 E CB -1.093 28.604 29.700 -0.004 0.000 0.756 225 E HN 0.179 nan 8.360 nan 0.000 0.491 226 A N 1.157 123.955 122.820 -0.036 0.000 2.235 226 A HA 0.217 4.546 4.320 0.014 0.000 0.208 226 A C 1.225 178.739 177.584 -0.117 0.000 1.172 226 A CA 0.018 52.021 52.037 -0.057 0.000 0.786 226 A CB -0.223 18.786 19.000 0.014 0.000 0.804 226 A HN 0.176 nan 8.150 nan 0.000 0.479 227 L N -1.086 120.084 121.223 -0.087 0.000 2.334 227 L HA 0.505 4.853 4.340 0.014 0.000 0.272 227 L C -0.554 176.300 176.870 -0.027 0.000 1.020 227 L CA -1.075 53.762 54.840 -0.005 0.000 0.812 227 L CB 1.149 43.231 42.059 0.039 0.000 1.264 227 L HN 0.152 nan 8.230 nan 0.000 0.439 228 F N 0.789 120.882 119.950 0.239 0.000 2.471 228 F HA 0.152 4.690 4.527 0.018 0.000 0.353 228 F C 0.793 176.674 175.800 0.135 0.000 1.113 228 F CA -0.089 57.970 58.000 0.098 0.000 1.262 228 F CB 0.402 39.341 39.000 -0.101 0.000 1.146 228 F HN 0.373 nan 8.300 nan 0.000 0.578 229 Q N 1.911 121.855 119.800 0.239 0.000 2.221 229 Q HA 0.204 4.552 4.340 0.014 0.000 0.242 229 Q C -0.164 175.892 176.000 0.094 0.000 0.940 229 Q CA -0.967 54.915 55.803 0.131 0.000 0.896 229 Q CB 1.193 29.974 28.738 0.072 0.000 1.226 229 Q HN 0.515 nan 8.270 nan 0.000 0.463 230 K N 1.532 121.957 120.400 0.042 0.000 2.550 230 K HA -0.165 4.163 4.320 0.014 0.000 0.280 230 K C -0.051 176.547 176.600 -0.003 0.000 0.987 230 K CA 0.724 57.011 56.287 0.000 0.000 1.048 230 K CB 0.291 32.772 32.500 -0.033 0.000 0.879 230 K HN 0.517 nan 8.250 nan 0.000 0.491 231 E N 0.413 120.598 120.200 -0.026 0.000 4.153 231 E HA -0.241 4.118 4.350 0.014 0.000 0.376 231 E C -0.649 175.930 176.600 -0.034 0.000 0.598 231 E CA 1.080 57.455 56.400 -0.041 0.000 1.343 231 E CB -0.919 28.766 29.700 -0.026 0.000 1.793 231 E HN 0.776 nan 8.360 nan 0.000 0.392 232 Q N 0.650 120.440 119.800 -0.016 0.000 2.364 232 Q HA 0.307 4.655 4.340 0.014 0.000 0.267 232 Q C 0.340 176.282 176.000 -0.096 0.000 0.999 232 Q CA -0.078 55.715 55.803 -0.017 0.000 0.886 232 Q CB 0.708 29.484 28.738 0.063 0.000 1.243 232 Q HN 0.136 nan 8.270 nan 0.000 0.415 233 L N 3.691 124.862 121.223 -0.086 0.000 2.331 233 L HA 0.333 4.681 4.340 0.014 0.000 0.278 233 L C -0.647 176.080 176.870 -0.238 0.000 1.106 233 L CA -0.047 54.722 54.840 -0.117 0.000 0.824 233 L CB 0.971 43.002 42.059 -0.048 0.000 1.142 233 L HN 0.471 nan 8.230 nan 0.000 0.443 234 V N 2.687 122.414 119.914 -0.311 0.000 3.160 234 V HA 0.593 4.721 4.120 0.014 0.000 0.310 234 V C -0.705 175.217 176.094 -0.287 0.000 1.181 234 V CA -1.137 60.883 62.300 -0.466 0.000 1.047 234 V CB 1.842 33.174 31.823 -0.819 0.000 1.068 234 V HN 0.665 nan 8.190 nan 0.000 0.441 235 L N 2.008 123.060 121.223 -0.286 0.000 2.282 235 L HA 0.892 5.240 4.340 0.014 0.000 0.288 235 L C 0.207 177.108 176.870 0.053 0.000 1.033 235 L CA -0.321 54.443 54.840 -0.126 0.000 0.807 235 L CB 1.473 43.328 42.059 -0.340 0.000 1.209 235 L HN 1.073 nan 8.230 nan 0.000 0.423 236 A N 3.547 126.515 122.820 0.248 0.000 2.449 236 A HA 0.642 4.970 4.320 0.014 0.000 0.302 236 A C -1.202 176.588 177.584 0.343 0.000 1.048 236 A CA -0.626 51.575 52.037 0.273 0.000 0.708 236 A CB 1.610 20.603 19.000 -0.012 0.000 1.274 236 A HN 0.554 nan 8.150 nan 0.000 0.410 237 L N 1.972 123.175 121.223 -0.033 0.000 2.418 237 L HA 0.293 4.641 4.340 0.014 0.000 0.274 237 L C -0.435 176.431 176.870 -0.007 0.000 1.135 237 L CA 0.135 54.666 54.840 -0.515 0.000 0.870 237 L CB -0.061 41.467 42.059 -0.884 0.000 1.154 237 L HN 0.635 nan 8.230 nan 0.000 0.462 238 Y N 8.318 128.525 120.300 -0.155 0.000 2.465 238 Y HA 0.276 4.840 4.550 0.023 0.000 0.331 238 Y C -1.859 173.948 175.900 -0.154 0.000 1.102 238 Y CA -2.131 55.829 58.100 -0.233 0.000 1.358 238 Y CB 0.261 38.579 38.460 -0.237 0.000 1.213 238 Y HN 0.559 nan 8.280 nan 0.000 0.525 239 P HA -0.108 nan 4.420 nan 0.000 0.264 239 P C -0.628 176.576 177.300 -0.160 0.000 1.193 239 P CA 0.598 63.559 63.100 -0.231 0.000 0.763 239 P CB 0.836 32.392 31.700 -0.239 0.000 0.810 240 Q N -2.052 117.691 119.800 -0.094 0.000 2.374 240 Q HA -0.142 4.206 4.340 0.014 0.000 0.218 240 Q C 0.547 176.525 176.000 -0.037 0.000 0.691 240 Q CA 1.791 57.562 55.803 -0.054 0.000 1.340 240 Q CB -2.718 25.999 28.738 -0.035 0.000 1.498 240 Q HN 0.790 nan 8.270 nan 0.000 0.739 241 T N -4.113 110.412 114.554 -0.048 0.000 2.905 241 T HA 0.650 5.008 4.350 0.014 0.000 0.283 241 T C 0.857 175.478 174.700 -0.131 0.000 1.031 241 T CA 0.148 62.229 62.100 -0.032 0.000 1.002 241 T CB 1.921 70.829 68.868 0.066 0.000 1.200 241 T HN 0.126 nan 8.240 nan 0.000 0.560 242 T N -1.876 112.611 114.554 -0.112 0.000 3.228 242 T HA 0.390 4.748 4.350 0.014 0.000 0.278 242 T C 0.136 174.741 174.700 -0.159 0.000 1.014 242 T CA -0.573 61.433 62.100 -0.155 0.000 0.904 242 T CB -1.208 67.621 68.868 -0.066 0.000 1.110 242 T HN 0.644 nan 8.240 nan 0.000 0.541 243 C N 1.388 120.566 119.300 -0.204 0.000 2.417 243 C HA 0.726 5.194 4.460 0.014 0.000 0.324 243 C C -0.345 174.378 174.990 -0.445 0.000 1.240 243 C CA -1.227 57.627 59.018 -0.273 0.000 1.632 243 C CB -0.157 27.386 27.740 -0.329 0.000 2.241 243 C HN 0.555 nan 8.230 nan 0.000 0.499 244 F N 1.992 121.749 119.950 -0.322 0.000 2.404 244 F HA 0.583 5.114 4.527 0.008 0.000 0.339 244 F C 0.042 175.616 175.800 -0.376 0.000 1.105 244 F CA -0.011 57.879 58.000 -0.184 0.000 1.087 244 F CB 0.721 39.683 39.000 -0.064 0.000 1.143 244 F HN 0.503 nan 8.300 nan 0.000 0.491 245 Y N 0.550 121.073 120.300 0.371 0.000 2.576 245 Y HA 0.516 5.064 4.550 -0.003 0.000 0.346 245 Y C -0.108 175.979 175.900 0.311 0.000 1.018 245 Y CA -1.593 56.698 58.100 0.318 0.000 1.050 245 Y CB 1.390 40.008 38.460 0.263 0.000 1.280 245 Y HN 0.366 nan 8.280 nan 0.000 0.474 246 R N 1.292 122.014 120.500 0.371 0.000 2.570 246 R HA 0.593 4.941 4.340 0.014 0.000 0.277 246 R C -0.657 175.758 176.300 0.192 0.000 1.039 246 R CA 0.205 56.419 56.100 0.190 0.000 1.065 246 R CB 0.240 30.624 30.300 0.141 0.000 0.964 246 R HN 0.739 nan 8.270 nan 0.000 0.428 247 A N 3.085 125.905 122.820 0.001 0.000 2.609 247 A HA 0.549 4.877 4.320 0.014 0.000 0.291 247 A C -1.390 176.111 177.584 -0.138 0.000 1.096 247 A CA -0.796 51.160 52.037 -0.134 0.000 0.684 247 A CB 1.318 19.956 19.000 -0.604 0.000 1.282 247 A HN 0.527 nan 8.150 nan 0.000 0.412 248 L N 1.790 122.936 121.223 -0.128 0.000 2.317 248 L HA 0.435 4.783 4.340 0.014 0.000 0.281 248 L C -0.450 176.312 176.870 -0.179 0.000 1.024 248 L CA -0.963 53.782 54.840 -0.158 0.000 0.810 248 L CB 1.405 43.334 42.059 -0.217 0.000 1.240 248 L HN 0.511 nan 8.230 nan 0.000 0.427 249 I N 2.983 123.464 120.570 -0.149 0.000 2.533 249 I HA -0.068 4.110 4.170 0.014 0.000 0.284 249 I C 1.294 177.409 176.117 -0.003 0.000 1.109 249 I CA 0.514 61.769 61.300 -0.075 0.000 1.412 249 I CB 0.406 38.393 38.000 -0.022 0.000 1.396 249 I HN 0.770 nan 8.210 nan 0.000 0.543 250 H N 6.432 125.469 119.070 -0.055 0.000 2.399 250 H HA 0.331 4.894 4.556 0.013 0.000 0.300 250 H C -0.026 175.301 175.328 -0.001 0.000 1.048 250 H CA 0.687 56.706 56.048 -0.047 0.000 1.370 250 H CB 1.115 30.845 29.762 -0.055 0.000 1.428 250 H HN 0.672 nan 8.280 nan 0.000 0.534 251 A N 1.967 124.675 122.820 -0.187 0.000 2.465 251 A HA 0.420 4.748 4.320 0.014 0.000 0.292 251 A C -2.822 174.762 177.584 0.000 0.000 1.041 251 A CA -1.422 50.485 52.037 -0.216 0.000 0.718 251 A CB 1.715 20.506 19.000 -0.349 0.000 1.266 251 A HN 0.126 nan 8.150 nan 0.000 0.403 252 P HA 0.371 nan 4.420 nan 0.000 0.274 252 P C -2.709 174.438 177.300 -0.255 0.000 1.246 252 P CA -1.234 61.805 63.100 -0.102 0.000 0.795 252 P CB -0.204 31.493 31.700 -0.005 0.000 1.006 253 P HA 0.105 nan 4.420 nan 0.000 0.268 253 P C 0.269 177.455 177.300 -0.190 0.000 1.205 253 P CA 0.295 63.219 63.100 -0.294 0.000 0.771 253 P CB 0.732 32.221 31.700 -0.353 0.000 0.858 254 Q N 1.133 120.853 119.800 -0.133 0.000 2.378 254 Q HA 0.131 4.479 4.340 0.014 0.000 0.216 254 Q C 0.504 176.450 176.000 -0.089 0.000 0.892 254 Q CA 0.466 56.209 55.803 -0.100 0.000 0.931 254 Q CB 0.655 29.346 28.738 -0.078 0.000 1.086 254 Q HN 0.512 nan 8.270 nan 0.000 0.528 255 R N 0.451 120.896 120.500 -0.092 0.000 2.854 255 R HA 0.245 4.593 4.340 0.014 0.000 0.271 255 R C -2.028 174.217 176.300 -0.090 0.000 0.994 255 R CA -1.958 54.096 56.100 -0.078 0.000 0.945 255 R CB 1.116 31.381 30.300 -0.058 0.000 1.194 255 R HN -0.221 nan 8.270 nan 0.000 0.476 256 P HA -0.221 nan 4.420 nan 0.000 0.220 256 P C 0.721 177.978 177.300 -0.072 0.000 1.148 256 P CA 1.321 64.370 63.100 -0.084 0.000 0.803 256 P CB 0.282 31.938 31.700 -0.073 0.000 0.782 257 Q N -0.789 118.977 119.800 -0.057 0.000 2.432 257 Q HA 0.006 4.354 4.340 0.014 0.000 0.205 257 Q C -0.098 175.873 176.000 -0.048 0.000 0.945 257 Q CA 0.639 56.416 55.803 -0.044 0.000 0.924 257 Q CB -0.660 28.061 28.738 -0.029 0.000 1.016 257 Q HN 0.185 nan 8.270 nan 0.000 0.503 258 D N 2.068 122.426 120.400 -0.069 0.000 2.344 258 D HA 0.183 4.831 4.640 0.014 0.000 0.244 258 D C -0.420 175.827 176.300 -0.088 0.000 1.134 258 D CA -0.095 53.861 54.000 -0.074 0.000 0.930 258 D CB 0.705 41.450 40.800 -0.092 0.000 1.175 258 D HN 0.021 nan 8.370 nan 0.000 0.437 259 D N -0.375 119.993 120.400 -0.054 0.000 2.387 259 D HA 0.165 4.813 4.640 0.014 0.000 0.251 259 D C -0.157 176.100 176.300 -0.073 0.000 1.141 259 D CA -0.179 53.812 54.000 -0.015 0.000 0.987 259 D CB 0.315 41.148 40.800 0.054 0.000 1.116 259 D HN 0.220 nan 8.370 nan 0.000 0.491 260 Y N 0.009 120.328 120.300 0.032 0.000 2.336 260 Y HA 0.175 4.735 4.550 0.017 0.000 0.331 260 Y C 1.076 176.987 175.900 0.019 0.000 1.211 260 Y CA 0.145 58.259 58.100 0.023 0.000 1.346 260 Y CB 0.978 39.455 38.460 0.028 0.000 1.271 260 Y HN 0.025 nan 8.280 nan 0.000 0.538 261 S N 2.951 118.770 115.700 0.198 0.000 2.442 261 S HA 0.704 5.182 4.470 0.014 0.000 0.297 261 S C -1.030 173.649 174.600 0.131 0.000 1.131 261 S CA -0.640 57.657 58.200 0.162 0.000 1.092 261 S CB -0.091 63.249 63.200 0.233 0.000 0.998 261 S HN 0.595 nan 8.310 nan 0.000 0.478 262 V N 3.564 123.492 119.914 0.024 0.000 3.040 262 V HA 0.711 4.839 4.120 0.014 0.000 0.312 262 V C -1.186 174.815 176.094 -0.155 0.000 1.115 262 V CA -1.125 61.095 62.300 -0.133 0.000 0.998 262 V CB 1.708 33.306 31.823 -0.375 0.000 1.042 262 V HN 0.792 nan 8.190 nan 0.000 0.433 263 L N 2.900 124.014 121.223 -0.182 0.000 2.295 263 L HA 0.547 4.896 4.340 0.014 0.000 0.281 263 L C -0.794 176.081 176.870 0.008 0.000 1.018 263 L CA -0.178 54.620 54.840 -0.069 0.000 0.841 263 L CB 0.982 42.966 42.059 -0.125 0.000 1.218 263 L HN 0.566 nan 8.230 nan 0.000 0.424 264 F N 1.425 121.472 119.950 0.163 0.000 2.484 264 F HA 0.098 4.630 4.527 0.008 0.000 0.360 264 F C 1.295 177.211 175.800 0.194 0.000 1.101 264 F CA -0.125 57.989 58.000 0.191 0.000 1.251 264 F CB 0.478 39.603 39.000 0.209 0.000 1.132 264 F HN 0.444 nan 8.300 nan 0.000 0.570 265 E N 2.503 122.884 120.200 0.301 0.000 2.465 265 E HA -0.013 4.345 4.350 0.014 0.000 0.260 265 E C -0.730 175.879 176.600 0.015 0.000 0.980 265 E CA 0.537 56.940 56.400 0.006 0.000 0.927 265 E CB 0.390 30.088 29.700 -0.004 0.000 0.934 265 E HN 0.377 nan 8.360 nan 0.000 0.459 266 D N 2.063 122.428 120.400 -0.058 0.000 2.333 266 D HA -0.008 4.641 4.640 0.014 0.000 0.225 266 D C 0.355 176.672 176.300 0.028 0.000 1.345 266 D CA -0.207 53.813 54.000 0.033 0.000 0.971 266 D CB 0.898 41.822 40.800 0.207 0.000 1.451 266 D HN 0.411 nan 8.370 nan 0.000 0.561 267 T N -0.770 113.757 114.554 -0.046 0.000 3.163 267 T HA -0.084 4.274 4.350 0.014 0.000 0.260 267 T C 1.651 176.318 174.700 -0.055 0.000 1.156 267 T CA 1.046 63.114 62.100 -0.054 0.000 1.072 267 T CB -0.111 68.720 68.868 -0.062 0.000 0.937 267 T HN 0.222 nan 8.240 nan 0.000 0.528 268 S N -0.347 115.298 115.700 -0.092 0.000 2.481 268 S HA 0.065 4.543 4.470 0.014 0.000 0.231 268 S C 0.147 174.555 174.600 -0.320 0.000 0.996 268 S CA -0.337 57.733 58.200 -0.216 0.000 0.942 268 S CB -0.767 62.251 63.200 -0.303 0.000 0.768 268 S HN 0.625 nan 8.310 nan 0.000 0.520 269 Y N 0.972 121.255 120.300 -0.029 0.000 2.310 269 Y HA 0.673 5.229 4.550 0.010 0.000 0.326 269 Y C 1.618 177.513 175.900 -0.008 0.000 1.151 269 Y CA -0.488 57.609 58.100 -0.006 0.000 1.195 269 Y CB 0.775 39.247 38.460 0.021 0.000 1.210 269 Y HN 0.081 nan 8.280 nan 0.000 0.483 270 A N 1.226 124.135 122.820 0.147 0.000 1.873 270 A HA -0.262 4.067 4.320 0.014 0.000 0.218 270 A C 1.696 179.333 177.584 0.088 0.000 1.193 270 A CA 2.420 54.508 52.037 0.084 0.000 0.629 270 A CB -0.528 18.516 19.000 0.074 0.000 0.826 270 A HN 0.826 nan 8.150 nan 0.000 0.447 271 D N -1.849 118.628 120.400 0.128 0.000 2.349 271 D HA 0.262 4.910 4.640 0.014 0.000 0.224 271 D C 1.219 177.609 176.300 0.150 0.000 1.029 271 D CA 1.100 55.186 54.000 0.143 0.000 0.879 271 D CB -0.172 40.726 40.800 0.164 0.000 0.906 271 D HN 0.634 nan 8.370 nan 0.000 0.528 272 G N -0.439 108.390 108.800 0.049 0.000 2.141 272 G HA2 -0.278 3.690 3.960 0.014 0.000 0.242 272 G HA3 -0.278 3.690 3.960 0.014 0.000 0.242 272 G C -0.154 174.427 174.900 -0.533 0.000 0.982 272 G CA 0.258 45.231 45.100 -0.212 0.000 0.662 272 G HN 0.354 nan 8.290 nan 0.000 0.527 273 Y N 0.449 120.796 120.300 0.078 0.000 2.524 273 Y HA 0.611 5.174 4.550 0.022 0.000 0.347 273 Y C 0.743 176.523 175.900 -0.200 0.000 1.005 273 Y CA -0.507 57.596 58.100 0.004 0.000 1.025 273 Y CB 1.718 40.159 38.460 -0.031 0.000 1.275 273 Y HN 0.435 nan 8.280 nan 0.000 0.460 274 S N 2.794 118.467 115.700 -0.045 0.000 2.576 274 S HA 0.351 4.829 4.470 0.014 0.000 0.272 274 S C -2.469 171.943 174.600 -0.314 0.000 1.352 274 S CA -1.070 56.895 58.200 -0.392 0.000 1.021 274 S CB 0.356 63.596 63.200 0.067 0.000 0.887 274 S HN 0.398 nan 8.310 nan 0.000 0.542 275 P HA 0.259 nan 4.420 nan 0.000 0.271 275 P C -2.608 174.639 177.300 -0.088 0.000 1.244 275 P CA -1.427 61.558 63.100 -0.192 0.000 0.793 275 P CB -1.016 30.596 31.700 -0.147 0.000 0.984 276 P HA 0.237 nan 4.420 nan 0.000 0.271 276 P C -0.693 176.609 177.300 0.003 0.000 1.216 276 P CA 0.412 63.474 63.100 -0.064 0.000 0.776 276 P CB 0.632 32.248 31.700 -0.140 0.000 0.881 277 L N 2.711 123.967 121.223 0.055 0.000 2.388 277 L HA 0.435 4.783 4.340 0.014 0.000 0.264 277 L C 0.234 177.155 176.870 0.085 0.000 0.998 277 L CA -0.971 53.912 54.840 0.072 0.000 0.817 277 L CB 2.040 44.177 42.059 0.129 0.000 1.338 277 L HN 0.231 nan 8.230 nan 0.000 0.414 278 N N 1.150 119.892 118.700 0.069 0.000 2.479 278 N HA 0.536 5.284 4.740 0.014 0.000 0.285 278 N C -1.020 174.558 175.510 0.113 0.000 1.075 278 N CA -0.230 52.872 53.050 0.087 0.000 0.967 278 N CB 2.174 40.698 38.487 0.061 0.000 1.137 278 N HN 0.162 nan 8.380 nan 0.000 0.472 279 V N 0.890 120.899 119.914 0.157 0.000 2.638 279 V HA 0.558 4.686 4.120 0.014 0.000 0.306 279 V C 0.148 176.386 176.094 0.241 0.000 1.052 279 V CA -1.278 61.142 62.300 0.199 0.000 0.885 279 V CB 1.643 33.587 31.823 0.202 0.000 0.999 279 V HN 0.783 nan 8.190 nan 0.000 0.424 280 A N 2.987 125.952 122.820 0.240 0.000 2.483 280 A HA 0.203 4.531 4.320 0.014 0.000 0.238 280 A C 1.154 178.866 177.584 0.214 0.000 1.070 280 A CA 0.190 52.328 52.037 0.169 0.000 0.770 280 A CB 0.109 19.157 19.000 0.079 0.000 1.008 280 A HN 0.971 nan 8.150 nan 0.000 0.497 281 Q N 0.585 120.491 119.800 0.177 0.000 2.152 281 Q HA -0.251 4.097 4.340 0.014 0.000 0.206 281 Q C 2.065 178.168 176.000 0.171 0.000 0.985 281 Q CA 2.065 58.035 55.803 0.278 0.000 0.863 281 Q CB -0.244 28.569 28.738 0.125 0.000 0.904 281 Q HN 0.889 nan 8.270 nan 0.000 0.422 282 R N -0.717 119.759 120.500 -0.040 0.000 2.285 282 R HA -0.121 4.228 4.340 0.014 0.000 0.213 282 R C 0.271 176.514 176.300 -0.095 0.000 1.068 282 R CA 1.082 57.084 56.100 -0.162 0.000 1.004 282 R CB 0.010 30.077 30.300 -0.389 0.000 0.873 282 R HN 0.233 nan 8.270 nan 0.000 0.467 283 Y N 0.603 121.015 120.300 0.186 0.000 2.720 283 Y HA 0.378 4.937 4.550 0.015 0.000 0.277 283 Y C -0.323 175.729 175.900 0.254 0.000 1.144 283 Y CA -1.182 57.061 58.100 0.238 0.000 1.221 283 Y CB 1.028 39.553 38.460 0.110 0.000 1.163 283 Y HN -0.193 nan 8.280 nan 0.000 0.537 284 V N 1.700 121.788 119.914 0.290 0.000 2.444 284 V HA 0.650 4.778 4.120 0.014 0.000 0.294 284 V C -0.239 175.909 176.094 0.091 0.000 1.022 284 V CA -1.082 61.258 62.300 0.067 0.000 0.850 284 V CB 1.685 33.377 31.823 -0.219 0.000 0.992 284 V HN -0.004 nan 8.190 nan 0.000 0.426 285 V N 1.945 121.819 119.914 -0.067 0.000 3.102 285 V HA 1.028 5.156 4.120 0.014 0.000 0.312 285 V C 0.223 176.194 176.094 -0.205 0.000 1.135 285 V CA -0.979 61.307 62.300 -0.023 0.000 1.022 285 V CB 1.878 33.629 31.823 -0.121 0.000 1.056 285 V HN 1.052 nan 8.190 nan 0.000 0.436 286 A N 0.895 123.730 122.820 0.024 0.000 2.407 286 A HA 0.612 4.940 4.320 0.014 0.000 0.248 286 A C 0.361 177.838 177.584 -0.178 0.000 1.082 286 A CA 0.342 52.360 52.037 -0.031 0.000 0.785 286 A CB 0.379 19.469 19.000 0.150 0.000 1.020 286 A HN 1.624 nan 8.150 nan 0.000 0.489 287 C N 0.000 119.194 119.300 -0.176 0.000 2.653 287 C HA 0.000 4.468 4.460 0.014 0.000 0.325 287 C CA 0.000 58.898 59.018 -0.201 0.000 1.963 287 C CB 0.000 27.642 27.740 -0.163 0.000 2.134 287 C HN 0.000 nan 8.230 nan 0.000 0.568