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 1ypo_1_G DATA FIRST_RESID 141 DATA SEQUENCE MAPcPQDWIW HGENcYLFSS GSFNWEKSQE KcLSLDAKLL KINSTADLDF DATA SEQUENCE IQQAISYSSF PFWMGLSRRN PSYPWLWEDG SPLMPHLFRV RGAVSQTYPS DATA SEQUENCE GTcAYIQRGA VYAENcILAA FSIcQKKANL RA 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 141 M HA 0.000 nan 4.480 nan 0.000 0.227 141 M C 0.000 176.219 176.300 -0.136 0.000 1.140 141 M CA 0.000 55.240 55.300 -0.099 0.000 0.988 141 M CB 0.000 32.555 32.600 -0.076 0.000 1.302 142 A N 1.098 123.833 122.820 -0.142 0.000 2.401 142 A HA 0.653 4.972 4.320 -0.002 0.000 0.259 142 A C -1.731 175.693 177.584 -0.267 0.000 1.103 142 A CA -0.942 50.988 52.037 -0.179 0.000 0.789 142 A CB -0.146 18.776 19.000 -0.129 0.000 1.035 142 A HN 0.360 nan 8.150 nan 0.000 0.491 143 P HA -0.036 nan 4.420 nan 0.000 0.218 143 P C -0.153 176.885 177.300 -0.437 0.000 1.148 143 P CA 1.037 63.761 63.100 -0.626 0.000 0.822 143 P CB 0.058 30.964 31.700 -1.323 0.000 0.784 144 c N -3.557 114.868 118.600 -0.291 0.000 3.291 144 c HA 0.507 5.076 4.570 -0.002 0.000 0.316 144 c C -2.570 171.417 174.090 -0.171 0.000 1.391 144 c CA -1.448 54.755 56.329 -0.209 0.000 1.394 144 c CB 1.144 43.642 42.510 -0.020 0.000 1.744 144 c HN -0.013 nan 8.230 nan 0.000 0.461 145 P HA 0.362 nan 4.420 nan 0.000 0.282 145 P C -0.838 176.531 177.300 0.114 0.000 1.249 145 P CA -0.235 62.762 63.100 -0.171 0.000 0.806 145 P CB 0.382 31.834 31.700 -0.413 0.000 0.984 146 Q N 1.312 121.199 119.800 0.145 0.000 2.450 146 Q HA -0.111 4.228 4.340 -0.002 0.000 0.294 146 Q C 0.421 176.627 176.000 0.344 0.000 1.129 146 Q CA 0.944 56.867 55.803 0.201 0.000 0.970 146 Q CB 0.010 28.825 28.738 0.127 0.000 1.294 146 Q HN 0.518 nan 8.270 nan 0.000 0.453 147 D N -1.631 118.913 120.400 0.240 0.000 2.304 147 D HA -0.198 4.440 4.640 -0.002 0.000 0.162 147 D C -0.644 175.771 176.300 0.193 0.000 1.458 147 D CA 1.538 55.643 54.000 0.175 0.000 1.334 147 D CB -0.956 39.919 40.800 0.126 0.000 1.250 147 D HN 0.452 nan 8.370 nan 0.000 0.458 148 W N 1.167 122.539 121.300 0.121 0.000 2.129 148 W HA 0.548 5.207 4.660 -0.001 0.000 0.349 148 W C 1.052 177.701 176.519 0.217 0.000 1.279 148 W CA -0.258 57.197 57.345 0.183 0.000 1.306 148 W CB 0.288 29.855 29.460 0.177 0.000 1.140 148 W HN -0.152 nan 8.180 nan 0.000 0.613 149 I N 2.022 122.919 120.570 0.544 0.000 2.378 149 I HA 0.142 4.311 4.170 -0.002 0.000 0.291 149 I C -0.831 175.677 176.117 0.653 0.000 0.992 149 I CA -0.891 60.705 61.300 0.493 0.000 1.154 149 I CB 0.850 39.107 38.000 0.428 0.000 1.315 149 I HN 0.318 nan 8.210 nan 0.000 0.448 150 W N 7.972 129.457 121.300 0.309 0.000 2.332 150 W HA 0.387 5.045 4.660 -0.002 0.000 0.306 150 W C -0.945 175.669 176.519 0.158 0.000 1.149 150 W CA -0.594 56.896 57.345 0.241 0.000 1.271 150 W CB 0.301 29.838 29.460 0.129 0.000 1.243 150 W HN 0.470 nan 8.180 nan 0.000 0.459 151 H N 5.317 124.321 119.070 -0.109 0.000 3.018 151 H HA 0.511 5.066 4.556 -0.002 0.000 0.334 151 H C 0.668 175.808 175.328 -0.314 0.000 0.983 151 H CA 0.363 56.049 56.048 -0.603 0.000 1.363 151 H CB 0.878 29.826 29.762 -1.356 0.000 1.668 151 H HN 0.872 nan 8.280 nan 0.000 0.513 152 G N 3.719 112.055 108.800 -0.773 0.000 2.531 152 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.274 152 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.274 152 G C 0.485 175.432 174.900 0.078 0.000 1.159 152 G CA 0.358 45.263 45.100 -0.325 0.000 0.969 152 G HN 0.652 nan 8.290 nan 0.000 0.554 153 E N 1.833 122.115 120.200 0.136 0.000 2.419 153 E HA 0.175 4.524 4.350 -0.002 0.000 0.190 153 E C 0.229 176.939 176.600 0.183 0.000 1.040 153 E CA -0.139 56.372 56.400 0.185 0.000 0.900 153 E CB 0.034 29.791 29.700 0.096 0.000 1.054 153 E HN 0.343 nan 8.360 nan 0.000 0.462 154 N N -0.292 118.564 118.700 0.260 0.000 2.697 154 N HA 0.375 5.114 4.740 -0.002 0.000 0.272 154 N C -1.066 174.620 175.510 0.294 0.000 1.381 154 N CA -0.483 52.658 53.050 0.152 0.000 0.797 154 N CB 1.599 40.061 38.487 -0.041 0.000 1.523 154 N HN -0.091 nan 8.380 nan 0.000 0.518 155 c N 0.770 119.426 118.600 0.093 0.000 2.634 155 c HA 0.670 5.239 4.570 -0.002 0.000 0.313 155 c C -1.083 173.215 174.090 0.347 0.000 1.198 155 c CA -0.685 55.854 56.329 0.350 0.000 1.605 155 c CB -0.084 42.524 42.510 0.164 0.000 2.196 155 c HN 0.601 nan 8.230 nan 0.000 0.486 156 Y N 1.412 122.155 120.300 0.738 0.000 2.499 156 Y HA 0.798 5.347 4.550 -0.002 0.000 0.347 156 Y C -0.330 175.762 175.900 0.319 0.000 0.987 156 Y CA -1.078 57.385 58.100 0.604 0.000 1.044 156 Y CB 1.326 40.124 38.460 0.563 0.000 1.245 156 Y HN 0.530 nan 8.280 nan 0.000 0.461 157 L N 2.334 123.568 121.223 0.018 0.000 2.408 157 L HA 0.681 5.020 4.340 -0.002 0.000 0.268 157 L C -1.988 174.983 176.870 0.167 0.000 0.986 157 L CA -0.609 53.972 54.840 -0.432 0.000 0.820 157 L CB 1.159 42.228 42.059 -1.649 0.000 1.303 157 L HN 0.393 nan 8.230 nan 0.000 0.411 158 F N 2.556 122.450 119.950 -0.092 0.000 2.408 158 F HA 0.456 4.982 4.527 -0.003 0.000 0.344 158 F C 1.007 176.836 175.800 0.050 0.000 1.112 158 F CA -0.362 57.700 58.000 0.104 0.000 1.096 158 F CB 1.633 40.763 39.000 0.217 0.000 1.129 158 F HN 0.536 nan 8.300 nan 0.000 0.486 159 S N 1.305 117.108 115.700 0.171 0.000 2.554 159 S HA -0.010 4.459 4.470 -0.002 0.000 0.290 159 S C 1.298 176.018 174.600 0.199 0.000 1.309 159 S CA 0.379 58.645 58.200 0.109 0.000 1.047 159 S CB 0.397 63.611 63.200 0.022 0.000 0.828 159 S HN 0.803 nan 8.310 nan 0.000 0.509 160 S N 3.407 119.181 115.700 0.124 0.000 2.441 160 S HA 0.331 4.800 4.470 -0.002 0.000 0.224 160 S C 0.881 175.549 174.600 0.113 0.000 1.043 160 S CA 0.214 58.494 58.200 0.134 0.000 0.948 160 S CB -0.301 62.947 63.200 0.080 0.000 0.810 160 S HN 0.914 nan 8.310 nan 0.000 0.504 161 G N 0.508 109.277 108.800 -0.052 0.000 2.685 161 G HA2 0.553 4.512 3.960 -0.002 0.000 0.298 161 G HA3 0.553 4.512 3.960 -0.002 0.000 0.298 161 G C -1.373 172.817 174.900 -1.184 0.000 1.277 161 G CA -0.639 44.204 45.100 -0.429 0.000 0.986 161 G HN 0.242 nan 8.290 nan 0.000 0.487 162 S N -0.334 114.404 115.700 -1.604 0.000 2.461 162 S HA 0.744 5.213 4.470 -0.002 0.000 0.322 162 S C -1.097 172.826 174.600 -1.128 0.000 1.063 162 S CA -0.703 56.620 58.200 -1.460 0.000 1.120 162 S CB -0.474 62.006 63.200 -1.200 0.000 0.968 162 S HN 0.303 nan 8.310 nan 0.000 0.467 163 F N 2.556 122.344 119.950 -0.271 0.000 2.691 163 F HA 0.490 5.016 4.527 -0.001 0.000 0.334 163 F C 0.571 176.446 175.800 0.125 0.000 1.107 163 F CA -1.332 56.621 58.000 -0.079 0.000 0.991 163 F CB 0.919 39.867 39.000 -0.086 0.000 1.400 163 F HN 0.601 nan 8.300 nan 0.000 0.503 164 N N -0.961 117.960 118.700 0.368 0.000 2.294 164 N HA -0.033 4.706 4.740 -0.002 0.000 0.248 164 N C 0.439 176.083 175.510 0.224 0.000 1.300 164 N CA -0.465 52.841 53.050 0.428 0.000 0.925 164 N CB 0.365 39.007 38.487 0.258 0.000 1.188 164 N HN 0.750 nan 8.380 nan 0.000 0.512 165 W N -0.337 120.761 121.300 -0.337 0.000 2.335 165 W HA -0.154 4.504 4.660 -0.003 0.000 0.311 165 W C 2.231 178.567 176.519 -0.305 0.000 1.213 165 W CA 1.983 58.874 57.345 -0.755 0.000 1.274 165 W CB -0.294 28.588 29.460 -0.964 0.000 1.148 165 W HN 0.819 nan 8.180 nan 0.000 0.498 166 E N 0.100 120.293 120.200 -0.011 0.000 2.005 166 E HA -0.281 4.068 4.350 -0.002 0.000 0.198 166 E C 2.286 178.798 176.600 -0.148 0.000 1.010 166 E CA 1.759 58.118 56.400 -0.068 0.000 0.825 166 E CB -0.287 29.431 29.700 0.030 0.000 0.769 166 E HN -0.086 nan 8.360 nan 0.000 0.456 167 K N 0.432 120.783 120.400 -0.082 0.000 2.059 167 K HA -0.152 4.167 4.320 -0.002 0.000 0.212 167 K C 2.395 178.888 176.600 -0.179 0.000 1.050 167 K CA 1.510 57.721 56.287 -0.128 0.000 0.927 167 K CB -0.694 31.743 32.500 -0.105 0.000 0.714 167 K HN 0.089 nan 8.250 nan 0.000 0.447 168 S N 1.196 116.812 115.700 -0.141 0.000 2.382 168 S HA -0.186 4.283 4.470 -0.002 0.000 0.228 168 S C 2.017 176.465 174.600 -0.252 0.000 1.027 168 S CA 1.292 59.404 58.200 -0.147 0.000 0.991 168 S CB -0.098 63.072 63.200 -0.050 0.000 0.823 168 S HN 0.415 nan 8.310 nan 0.000 0.469 169 Q N 0.847 120.401 119.800 -0.410 0.000 2.119 169 Q HA -0.136 4.202 4.340 -0.002 0.000 0.201 169 Q C 1.794 177.647 176.000 -0.245 0.000 0.972 169 Q CA 1.265 56.801 55.803 -0.445 0.000 0.847 169 Q CB -0.062 28.263 28.738 -0.688 0.000 0.903 169 Q HN 0.603 nan 8.270 nan 0.000 0.433 170 E N 0.080 120.160 120.200 -0.201 0.000 2.106 170 E HA -0.178 4.170 4.350 -0.002 0.000 0.192 170 E C 1.993 178.523 176.600 -0.116 0.000 0.984 170 E CA 0.929 57.248 56.400 -0.135 0.000 0.806 170 E CB 0.115 29.741 29.700 -0.123 0.000 0.750 170 E HN 0.101 nan 8.360 nan 0.000 0.458 171 K N 0.523 120.839 120.400 -0.139 0.000 2.097 171 K HA -0.089 4.230 4.320 -0.002 0.000 0.206 171 K C 1.975 178.544 176.600 -0.052 0.000 1.049 171 K CA 0.887 57.107 56.287 -0.112 0.000 0.933 171 K CB -0.523 31.890 32.500 -0.146 0.000 0.717 171 K HN 0.130 nan 8.250 nan 0.000 0.442 172 c N -0.065 118.501 118.600 -0.058 0.000 2.435 172 c HA 0.029 4.598 4.570 -0.002 0.000 0.279 172 c C 2.439 176.548 174.090 0.032 0.000 1.321 172 c CA 0.303 56.634 56.329 0.003 0.000 1.752 172 c CB -0.671 41.823 42.510 -0.026 0.000 1.959 172 c HN 0.474 nan 8.230 nan 0.000 0.500 173 L N 1.121 122.336 121.223 -0.014 0.000 2.375 173 L HA -0.015 4.323 4.340 -0.002 0.000 0.215 173 L C 2.539 179.412 176.870 0.004 0.000 1.108 173 L CA 1.405 56.242 54.840 -0.004 0.000 0.830 173 L CB -0.246 41.795 42.059 -0.030 0.000 0.959 173 L HN 0.413 nan 8.230 nan 0.000 0.457 174 S N -0.517 115.182 115.700 -0.003 0.000 2.428 174 S HA -0.091 4.377 4.470 -0.002 0.000 0.230 174 S C 1.563 176.184 174.600 0.035 0.000 1.014 174 S CA 0.591 58.791 58.200 0.001 0.000 0.957 174 S CB -0.495 62.693 63.200 -0.021 0.000 0.784 174 S HN 0.471 nan 8.310 nan 0.000 0.499 175 L N 1.644 122.915 121.223 0.080 0.000 2.688 175 L HA 0.254 4.592 4.340 -0.002 0.000 0.234 175 L C 0.320 177.262 176.870 0.120 0.000 1.192 175 L CA 0.164 55.099 54.840 0.157 0.000 0.984 175 L CB -0.772 41.473 42.059 0.309 0.000 1.232 175 L HN 0.271 nan 8.230 nan 0.000 0.465 176 D N 0.276 120.708 120.400 0.053 0.000 2.723 176 D HA -0.173 4.465 4.640 -0.002 0.000 0.236 176 D C -0.068 176.241 176.300 0.015 0.000 1.138 176 D CA 0.855 54.860 54.000 0.010 0.000 0.676 176 D CB -0.271 40.511 40.800 -0.030 0.000 1.069 176 D HN 0.492 nan 8.370 nan 0.000 0.430 177 A N -0.444 122.413 122.820 0.062 0.000 2.535 177 A HA 0.827 5.146 4.320 -0.002 0.000 0.296 177 A C -0.631 176.987 177.584 0.056 0.000 1.248 177 A CA -0.294 51.791 52.037 0.080 0.000 0.686 177 A CB 1.253 20.386 19.000 0.221 0.000 1.315 177 A HN 0.270 nan 8.150 nan 0.000 0.460 178 K N -0.535 119.900 120.400 0.058 0.000 2.372 178 K HA 0.827 5.146 4.320 -0.002 0.000 0.251 178 K C -0.953 175.671 176.600 0.040 0.000 1.055 178 K CA -0.814 55.490 56.287 0.028 0.000 0.879 178 K CB 0.974 33.491 32.500 0.028 0.000 1.384 178 K HN 0.488 nan 8.250 nan 0.000 0.465 179 L N 0.593 121.827 121.223 0.019 0.000 2.470 179 L HA 0.176 4.515 4.340 -0.002 0.000 0.243 179 L C 0.142 177.091 176.870 0.131 0.000 1.227 179 L CA -1.039 53.833 54.840 0.054 0.000 0.824 179 L CB 0.219 42.280 42.059 0.003 0.000 1.175 179 L HN 0.516 nan 8.230 nan 0.000 0.503 180 L N 2.154 123.495 121.223 0.197 0.000 2.477 180 L HA 0.114 4.452 4.340 -0.002 0.000 0.272 180 L C -0.153 176.821 176.870 0.172 0.000 1.157 180 L CA 0.636 55.605 54.840 0.215 0.000 0.889 180 L CB -0.192 42.018 42.059 0.253 0.000 1.158 180 L HN 0.409 nan 8.230 nan 0.000 0.473 181 K N 6.251 126.606 120.400 -0.074 0.000 2.413 181 K HA 0.495 4.814 4.320 -0.002 0.000 0.257 181 K C -1.308 174.925 176.600 -0.612 0.000 0.946 181 K CA -0.556 55.310 56.287 -0.703 0.000 0.823 181 K CB 0.921 33.022 32.500 -0.664 0.000 1.109 181 K HN 0.698 nan 8.250 nan 0.000 0.427 182 I N 5.019 125.107 120.570 -0.803 0.000 2.328 182 I HA 0.153 4.321 4.170 -0.002 0.000 0.287 182 I C 0.500 176.612 176.117 -0.009 0.000 1.012 182 I CA -0.408 60.835 61.300 -0.095 0.000 1.195 182 I CB 1.422 39.601 38.000 0.299 0.000 1.350 182 I HN 0.793 nan 8.210 nan 0.000 0.464 183 N N 2.855 121.557 118.700 0.004 0.000 2.420 183 N HA -0.011 4.728 4.740 -0.002 0.000 0.185 183 N C 0.585 176.175 175.510 0.134 0.000 1.033 183 N CA 0.195 53.283 53.050 0.064 0.000 0.879 183 N CB 0.241 38.739 38.487 0.017 0.000 1.071 183 N HN 0.615 nan 8.380 nan 0.000 0.437 184 S N -0.524 115.252 115.700 0.128 0.000 2.719 184 S HA 0.294 4.763 4.470 -0.002 0.000 0.285 184 S C 0.838 175.532 174.600 0.157 0.000 1.137 184 S CA -0.606 57.672 58.200 0.131 0.000 1.012 184 S CB 1.362 64.627 63.200 0.107 0.000 1.134 184 S HN -0.027 nan 8.310 nan 0.000 0.544 185 T N 0.641 115.278 114.554 0.137 0.000 3.054 185 T HA 0.228 4.576 4.350 -0.002 0.000 0.259 185 T C 1.881 176.652 174.700 0.118 0.000 1.092 185 T CA 0.659 62.842 62.100 0.139 0.000 1.121 185 T CB -0.522 68.414 68.868 0.114 0.000 0.912 185 T HN 0.746 nan 8.240 nan 0.000 0.489 186 A N 1.713 124.603 122.820 0.115 0.000 2.121 186 A HA -0.067 4.252 4.320 -0.002 0.000 0.218 186 A C 1.906 179.583 177.584 0.156 0.000 1.154 186 A CA 1.062 53.173 52.037 0.123 0.000 0.679 186 A CB -0.281 18.791 19.000 0.121 0.000 0.795 186 A HN 0.299 nan 8.150 nan 0.000 0.458 187 D N -0.531 119.965 120.400 0.160 0.000 2.162 187 D HA -0.064 4.574 4.640 -0.002 0.000 0.205 187 D C 1.786 178.153 176.300 0.111 0.000 0.964 187 D CA 0.845 54.954 54.000 0.181 0.000 0.847 187 D CB -0.245 40.675 40.800 0.200 0.000 0.988 187 D HN 0.389 nan 8.370 nan 0.000 0.480 188 L N 1.279 122.552 121.223 0.084 0.000 2.156 188 L HA -0.065 4.274 4.340 -0.002 0.000 0.208 188 L C 1.251 178.086 176.870 -0.059 0.000 1.095 188 L CA 1.690 56.530 54.840 -0.000 0.000 0.770 188 L CB -0.282 41.794 42.059 0.029 0.000 0.914 188 L HN -0.191 nan 8.230 nan 0.000 0.439 189 D N -1.290 119.105 120.400 -0.008 0.000 2.277 189 D HA -0.151 4.488 4.640 -0.002 0.000 0.208 189 D C 1.875 178.135 176.300 -0.067 0.000 0.962 189 D CA 0.884 54.864 54.000 -0.034 0.000 0.865 189 D CB 0.051 40.858 40.800 0.013 0.000 0.939 189 D HN 0.433 nan 8.370 nan 0.000 0.510 190 F N 1.430 121.251 119.950 -0.216 0.000 2.187 190 F HA -0.059 4.467 4.527 -0.001 0.000 0.295 190 F C 1.830 177.431 175.800 -0.332 0.000 1.091 190 F CA 0.746 58.523 58.000 -0.370 0.000 1.308 190 F CB -0.146 38.365 39.000 -0.815 0.000 1.030 190 F HN -0.216 nan 8.300 nan 0.000 0.487 191 I N 0.501 120.645 120.570 -0.710 0.000 2.439 191 I HA -0.182 3.987 4.170 -0.002 0.000 0.251 191 I C 2.255 178.078 176.117 -0.491 0.000 1.139 191 I CA 1.019 61.894 61.300 -0.707 0.000 1.438 191 I CB -1.425 36.351 38.000 -0.374 0.000 1.085 191 I HN 0.261 nan 8.210 nan 0.000 0.427 192 Q N 0.902 120.489 119.800 -0.354 0.000 2.084 192 Q HA -0.220 4.119 4.340 -0.002 0.000 0.202 192 Q C 2.232 178.029 176.000 -0.338 0.000 0.978 192 Q CA 1.708 57.335 55.803 -0.294 0.000 0.844 192 Q CB -0.298 28.323 28.738 -0.195 0.000 0.898 192 Q HN 0.499 nan 8.270 nan 0.000 0.426 193 Q N -1.521 118.080 119.800 -0.332 0.000 2.311 193 Q HA 0.033 4.372 4.340 -0.002 0.000 0.203 193 Q C 1.384 177.094 176.000 -0.483 0.000 0.954 193 Q CA 0.821 56.425 55.803 -0.332 0.000 0.885 193 Q CB 0.018 28.640 28.738 -0.194 0.000 0.963 193 Q HN 0.411 nan 8.270 nan 0.000 0.471 194 A N 0.823 123.335 122.820 -0.513 0.000 2.167 194 A HA -0.008 4.311 4.320 -0.002 0.000 0.214 194 A C 1.670 179.021 177.584 -0.388 0.000 1.151 194 A CA 0.825 52.596 52.037 -0.443 0.000 0.735 194 A CB -0.270 18.414 19.000 -0.527 0.000 0.802 194 A HN 0.596 nan 8.150 nan 0.000 0.467 195 I N -3.852 116.397 120.570 -0.535 0.000 4.240 195 I HA 0.114 4.282 4.170 -0.002 0.000 0.331 195 I C 1.779 177.526 176.117 -0.616 0.000 1.381 195 I CA 0.818 61.785 61.300 -0.555 0.000 1.136 195 I CB -0.047 37.489 38.000 -0.773 0.000 1.137 195 I HN 0.128 nan 8.210 nan 0.000 0.411 196 S N 3.044 118.327 115.700 -0.694 0.000 2.380 196 S HA -0.327 4.141 4.470 -0.002 0.000 0.229 196 S C 1.959 176.349 174.600 -0.350 0.000 1.050 196 S CA 2.056 59.973 58.200 -0.472 0.000 1.100 196 S CB -1.687 61.267 63.200 -0.411 0.000 0.984 196 S HN 0.719 nan 8.310 nan 0.000 0.434 197 Y N 2.374 122.627 120.300 -0.078 0.000 2.751 197 Y HA 0.487 5.035 4.550 -0.003 0.000 0.310 197 Y C 1.099 176.976 175.900 -0.038 0.000 1.176 197 Y CA -0.293 57.775 58.100 -0.054 0.000 1.360 197 Y CB -1.557 36.871 38.460 -0.053 0.000 0.999 197 Y HN 0.307 nan 8.280 nan 0.000 0.532 198 S N -0.666 115.062 115.700 0.046 0.000 2.651 198 S HA 0.492 4.961 4.470 -0.002 0.000 0.291 198 S C 1.101 175.735 174.600 0.057 0.000 1.141 198 S CA -0.123 58.136 58.200 0.098 0.000 1.027 198 S CB 1.742 64.971 63.200 0.049 0.000 1.043 198 S HN 0.351 nan 8.310 nan 0.000 0.530 199 S N 2.013 117.786 115.700 0.122 0.000 2.591 199 S HA 0.351 4.820 4.470 -0.002 0.000 0.235 199 S C 0.028 174.609 174.600 -0.030 0.000 1.074 199 S CA -0.213 57.986 58.200 -0.000 0.000 0.925 199 S CB -0.463 62.686 63.200 -0.086 0.000 0.818 199 S HN 0.606 nan 8.310 nan 0.000 0.535 200 F N 3.685 123.612 119.950 -0.038 0.000 2.545 200 F HA 0.334 4.860 4.527 -0.002 0.000 0.348 200 F C -1.808 174.057 175.800 0.108 0.000 1.163 200 F CA -1.769 56.203 58.000 -0.046 0.000 1.331 200 F CB 0.036 38.876 39.000 -0.266 0.000 1.138 200 F HN 0.155 nan 8.300 nan 0.000 0.602 201 P HA 0.181 nan 4.420 nan 0.000 0.278 201 P C -1.149 176.248 177.300 0.162 0.000 1.238 201 P CA -0.106 63.014 63.100 0.033 0.000 0.794 201 P CB 0.725 32.049 31.700 -0.628 0.000 0.955 202 F N 1.457 121.402 119.950 -0.008 0.000 2.403 202 F HA 0.310 4.836 4.527 -0.003 0.000 0.355 202 F C 0.417 176.349 175.800 0.219 0.000 1.119 202 F CA -0.678 57.351 58.000 0.049 0.000 1.007 202 F CB 0.604 39.580 39.000 -0.040 0.000 1.194 202 F HN 0.335 nan 8.300 nan 0.000 0.443 203 W N 6.219 127.666 121.300 0.245 0.000 2.257 203 W HA 0.262 4.921 4.660 -0.001 0.000 0.337 203 W C 0.372 177.082 176.519 0.318 0.000 1.321 203 W CA -0.617 56.921 57.345 0.322 0.000 1.267 203 W CB 0.617 30.223 29.460 0.244 0.000 1.187 203 W HN 0.435 nan 8.180 nan 0.000 0.565 204 M N 1.891 121.961 119.600 0.783 0.000 2.644 204 M HA 0.624 5.103 4.480 -0.002 0.000 0.304 204 M C 0.786 177.513 176.300 0.711 0.000 1.215 204 M CA -0.635 55.004 55.300 0.565 0.000 0.871 204 M CB 1.674 34.534 32.600 0.435 0.000 1.740 204 M HN 0.436 nan 8.290 nan 0.000 0.464 205 G N 1.345 110.526 108.800 0.636 0.000 2.916 205 G HA2 0.185 4.144 3.960 -0.002 0.000 0.205 205 G HA3 0.185 4.144 3.960 -0.002 0.000 0.205 205 G C -0.154 175.236 174.900 0.815 0.000 1.163 205 G CA 0.078 45.637 45.100 0.766 0.000 0.821 205 G HN 0.512 nan 8.290 nan 0.000 0.515 206 L N 1.596 123.121 121.223 0.504 0.000 2.307 206 L HA 0.674 5.013 4.340 -0.002 0.000 0.282 206 L C 0.194 177.046 176.870 -0.029 0.000 1.051 206 L CA -0.002 54.868 54.840 0.049 0.000 0.804 206 L CB 1.791 43.657 42.059 -0.323 0.000 1.197 206 L HN 0.189 nan 8.230 nan 0.000 0.431 207 S N 3.997 119.705 115.700 0.013 0.000 2.656 207 S HA 0.873 5.342 4.470 -0.002 0.000 0.265 207 S C -1.092 173.495 174.600 -0.022 0.000 1.132 207 S CA -0.893 57.281 58.200 -0.043 0.000 0.819 207 S CB 1.677 64.400 63.200 -0.796 0.000 1.119 207 S HN 0.941 nan 8.310 nan 0.000 0.476 208 R N -0.518 119.852 120.500 -0.217 0.000 2.780 208 R HA 0.555 4.894 4.340 -0.002 0.000 0.280 208 R C -0.398 175.618 176.300 -0.474 0.000 1.016 208 R CA -1.066 54.789 56.100 -0.407 0.000 0.854 208 R CB 0.386 30.334 30.300 -0.587 0.000 1.293 208 R HN 0.595 nan 8.270 nan 0.000 0.483 209 R N -0.174 119.862 120.500 -0.774 0.000 2.105 209 R HA 0.129 4.468 4.340 -0.002 0.000 0.214 209 R C -0.265 175.838 176.300 -0.328 0.000 1.091 209 R CA 1.425 57.151 56.100 -0.624 0.000 1.007 209 R CB -0.075 29.658 30.300 -0.945 0.000 0.912 209 R HN 0.755 nan 8.270 nan 0.000 0.450 210 N N -1.865 116.680 118.700 -0.260 0.000 2.591 210 N HA 0.196 4.935 4.740 -0.002 0.000 0.263 210 N C -2.742 172.739 175.510 -0.050 0.000 1.308 210 N CA -1.832 51.182 53.050 -0.060 0.000 0.837 210 N CB 1.369 39.874 38.487 0.030 0.000 1.548 210 N HN -0.384 nan 8.380 nan 0.000 0.493 211 P HA -0.208 nan 4.420 nan 0.000 0.228 211 P C 0.543 177.781 177.300 -0.103 0.000 1.143 211 P CA 1.209 64.242 63.100 -0.112 0.000 0.771 211 P CB 0.198 31.867 31.700 -0.051 0.000 0.764 212 S N -2.192 113.491 115.700 -0.030 0.000 2.387 212 S HA -0.031 4.438 4.470 -0.002 0.000 0.221 212 S C 0.618 175.149 174.600 -0.115 0.000 1.041 212 S CA 0.082 58.241 58.200 -0.068 0.000 0.959 212 S CB -0.525 62.632 63.200 -0.070 0.000 0.843 212 S HN -0.056 nan 8.310 nan 0.000 0.488 213 Y N 3.415 123.573 120.300 -0.238 0.000 2.597 213 Y HA 0.276 4.825 4.550 -0.002 0.000 0.336 213 Y C -1.300 174.361 175.900 -0.399 0.000 1.216 213 Y CA -2.274 55.668 58.100 -0.264 0.000 1.463 213 Y CB -0.157 38.149 38.460 -0.256 0.000 1.303 213 Y HN 0.328 nan 8.280 nan 0.000 0.576 214 P HA -0.001 nan 4.420 nan 0.000 0.323 214 P C -1.080 175.970 177.300 -0.417 0.000 1.319 214 P CA -0.224 62.707 63.100 -0.282 0.000 0.741 214 P CB 0.825 32.454 31.700 -0.117 0.000 1.545 215 W N -0.397 120.840 121.300 -0.106 0.000 2.411 215 W HA 0.537 5.196 4.660 -0.002 0.000 0.317 215 W C -0.454 175.914 176.519 -0.252 0.000 1.030 215 W CA -0.483 56.748 57.345 -0.190 0.000 1.239 215 W CB 1.018 30.335 29.460 -0.239 0.000 1.304 215 W HN 0.029 nan 8.180 nan 0.000 0.437 216 L N 2.072 123.299 121.223 0.007 0.000 2.354 216 L HA 0.608 4.946 4.340 -0.002 0.000 0.264 216 L C -0.274 176.553 176.870 -0.072 0.000 1.008 216 L CA -1.109 53.697 54.840 -0.057 0.000 0.819 216 L CB 1.449 43.543 42.059 0.058 0.000 1.339 216 L HN 0.382 nan 8.230 nan 0.000 0.420 217 W N 0.322 121.742 121.300 0.200 0.000 2.030 217 W HA 0.194 4.852 4.660 -0.002 0.000 0.360 217 W C 1.602 178.256 176.519 0.225 0.000 1.370 217 W CA -0.107 57.370 57.345 0.221 0.000 1.433 217 W CB 0.373 29.945 29.460 0.188 0.000 1.204 217 W HN 0.608 nan 8.180 nan 0.000 0.649 218 E N 0.396 120.922 120.200 0.543 0.000 2.130 218 E HA -0.320 4.029 4.350 -0.002 0.000 0.196 218 E C 1.519 178.284 176.600 0.274 0.000 0.998 218 E CA 2.031 58.667 56.400 0.393 0.000 0.806 218 E CB -0.072 29.797 29.700 0.280 0.000 0.738 218 E HN 0.572 nan 8.360 nan 0.000 0.459 219 D N -1.695 118.862 120.400 0.263 0.000 2.312 219 D HA -0.030 4.608 4.640 -0.002 0.000 0.211 219 D C 1.285 177.696 176.300 0.184 0.000 0.964 219 D CA 1.013 55.126 54.000 0.187 0.000 0.877 219 D CB -0.012 40.884 40.800 0.159 0.000 0.924 219 D HN 0.308 nan 8.370 nan 0.000 0.515 220 G N -0.349 108.588 108.800 0.228 0.000 2.144 220 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.218 220 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.218 220 G C 0.264 175.274 174.900 0.184 0.000 0.988 220 G CA 0.182 45.390 45.100 0.180 0.000 0.659 220 G HN 0.812 nan 8.290 nan 0.000 0.522 221 S N 0.882 116.740 115.700 0.263 0.000 2.601 221 S HA 0.754 5.223 4.470 -0.002 0.000 0.271 221 S C -1.649 173.124 174.600 0.288 0.000 1.305 221 S CA -0.997 57.368 58.200 0.274 0.000 1.022 221 S CB 2.384 65.776 63.200 0.320 0.000 0.940 221 S HN 0.336 nan 8.310 nan 0.000 0.525 222 P HA 0.135 nan 4.420 nan 0.000 0.272 222 P C -0.576 176.835 177.300 0.185 0.000 1.230 222 P CA -0.607 62.576 63.100 0.138 0.000 0.788 222 P CB 0.358 32.121 31.700 0.106 0.000 0.949 223 L N 2.962 124.211 121.223 0.043 0.000 2.334 223 L HA 0.258 4.596 4.340 -0.002 0.000 0.286 223 L C 0.415 177.343 176.870 0.098 0.000 1.108 223 L CA -0.254 54.606 54.840 0.034 0.000 0.875 223 L CB -0.986 40.965 42.059 -0.179 0.000 1.246 223 L HN 0.300 nan 8.230 nan 0.000 0.439 224 M N 7.194 126.929 119.600 0.226 0.000 2.219 224 M HA 0.041 4.520 4.480 -0.002 0.000 0.340 224 M C -1.834 174.490 176.300 0.040 0.000 1.135 224 M CA -0.646 54.738 55.300 0.141 0.000 0.976 224 M CB 0.037 32.745 32.600 0.179 0.000 1.713 224 M HN 0.510 nan 8.290 nan 0.000 0.457 225 P HA -0.018 nan 4.420 nan 0.000 0.275 225 P C -0.869 176.437 177.300 0.010 0.000 1.227 225 P CA 0.215 63.275 63.100 -0.068 0.000 0.781 225 P CB 0.464 32.152 31.700 -0.020 0.000 0.906 226 H N 1.161 120.201 119.070 -0.049 0.000 2.882 226 H HA -0.109 4.446 4.556 -0.002 0.000 0.340 226 H C 0.247 175.571 175.328 -0.007 0.000 1.195 226 H CA 0.383 56.413 56.048 -0.031 0.000 1.152 226 H CB -1.702 28.058 29.762 -0.003 0.000 1.590 226 H HN 0.480 nan 8.280 nan 0.000 0.421 227 L N -0.643 120.589 121.223 0.014 0.000 2.688 227 L HA 0.240 4.579 4.340 -0.002 0.000 0.216 227 L C 0.543 177.531 176.870 0.195 0.000 1.036 227 L CA 0.409 55.316 54.840 0.110 0.000 0.906 227 L CB 0.543 42.682 42.059 0.133 0.000 1.501 227 L HN 0.212 nan 8.230 nan 0.000 0.489 228 F N -1.585 118.369 119.950 0.007 0.000 2.926 228 F HA 0.555 5.081 4.527 -0.002 0.000 0.321 228 F C -1.444 174.299 175.800 -0.095 0.000 1.168 228 F CA -1.489 56.485 58.000 -0.044 0.000 0.890 228 F CB 1.093 40.061 39.000 -0.055 0.000 1.357 228 F HN -0.290 nan 8.300 nan 0.000 0.468 229 R N 1.400 121.989 120.500 0.149 0.000 2.371 229 R HA 0.557 4.895 4.340 -0.002 0.000 0.312 229 R C -1.461 174.855 176.300 0.026 0.000 0.980 229 R CA -1.042 55.044 56.100 -0.024 0.000 0.867 229 R CB 1.989 32.264 30.300 -0.041 0.000 1.163 229 R HN 0.585 nan 8.270 nan 0.000 0.492 230 V N 5.700 125.569 119.914 -0.076 0.000 2.399 230 V HA -0.066 4.053 4.120 -0.002 0.000 0.245 230 V C 1.135 177.136 176.094 -0.155 0.000 1.089 230 V CA 0.713 62.901 62.300 -0.187 0.000 1.196 230 V CB -1.002 30.454 31.823 -0.612 0.000 1.221 230 V HN 0.622 nan 8.190 nan 0.000 0.482 231 R N 2.895 123.267 120.500 -0.215 0.000 2.900 231 R HA 0.623 4.961 4.340 -0.002 0.000 0.198 231 R C 1.203 177.468 176.300 -0.058 0.000 1.053 231 R CA 0.153 56.157 56.100 -0.161 0.000 1.132 231 R CB -0.163 29.958 30.300 -0.298 0.000 1.041 231 R HN 0.802 nan 8.270 nan 0.000 0.499 232 G N -0.390 108.458 108.800 0.080 0.000 2.553 232 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.242 232 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.242 232 G C -0.638 174.361 174.900 0.165 0.000 1.277 232 G CA -0.209 45.020 45.100 0.214 0.000 0.910 232 G HN 0.780 nan 8.290 nan 0.000 0.576 233 A N 0.266 123.202 122.820 0.193 0.000 3.078 233 A HA 0.605 4.924 4.320 -0.002 0.000 0.279 233 A C 1.563 179.277 177.584 0.216 0.000 1.594 233 A CA 0.871 53.023 52.037 0.192 0.000 1.301 233 A CB -0.457 18.679 19.000 0.227 0.000 1.162 233 A HN 2.258 nan 8.150 nan 0.000 0.585 234 V N -0.926 119.108 119.914 0.201 0.000 3.592 234 V HA 0.026 4.145 4.120 -0.002 0.000 0.272 234 V C 1.159 177.335 176.094 0.135 0.000 1.228 234 V CA 1.755 64.202 62.300 0.245 0.000 1.173 234 V CB -0.505 31.486 31.823 0.280 0.000 0.873 234 V HN 0.491 nan 8.190 nan 0.000 0.476 235 S N -0.924 114.836 115.700 0.100 0.000 2.514 235 S HA 0.212 4.680 4.470 -0.002 0.000 0.223 235 S C 0.897 175.506 174.600 0.015 0.000 1.046 235 S CA -0.126 58.101 58.200 0.044 0.000 0.914 235 S CB 0.137 63.357 63.200 0.034 0.000 0.807 235 S HN 0.720 nan 8.310 nan 0.000 0.497 236 Q N 1.189 121.006 119.800 0.028 0.000 2.443 236 Q HA 0.367 4.705 4.340 -0.002 0.000 0.232 236 Q C -0.819 175.136 176.000 -0.075 0.000 1.026 236 Q CA 0.403 56.161 55.803 -0.074 0.000 0.924 236 Q CB 0.567 29.229 28.738 -0.128 0.000 1.256 236 Q HN 0.037 nan 8.270 nan 0.000 0.519 237 T N 1.676 116.097 114.554 -0.222 0.000 3.066 237 T HA 0.382 4.731 4.350 -0.002 0.000 0.318 237 T C -1.455 173.134 174.700 -0.185 0.000 0.979 237 T CA -0.522 61.511 62.100 -0.112 0.000 1.025 237 T CB 0.148 68.976 68.868 -0.067 0.000 1.002 237 T HN 0.296 nan 8.240 nan 0.000 0.453 238 Y N 2.165 122.459 120.300 -0.009 0.000 2.519 238 Y HA 0.401 4.950 4.550 -0.002 0.000 0.324 238 Y C -1.412 174.475 175.900 -0.021 0.000 1.214 238 Y CA -2.363 55.737 58.100 -0.000 0.000 1.260 238 Y CB -0.062 38.411 38.460 0.021 0.000 1.311 238 Y HN 0.354 nan 8.280 nan 0.000 0.505 239 P HA -0.196 nan 4.420 nan 0.000 0.213 239 P C 1.306 178.630 177.300 0.040 0.000 1.176 239 P CA 2.497 65.642 63.100 0.075 0.000 0.919 239 P CB 0.122 31.867 31.700 0.074 0.000 0.791 240 S N -1.552 114.175 115.700 0.044 0.000 2.419 240 S HA 0.187 4.656 4.470 -0.002 0.000 0.233 240 S C 1.151 175.713 174.600 -0.064 0.000 1.016 240 S CA 1.084 59.281 58.200 -0.006 0.000 0.974 240 S CB -0.877 62.325 63.200 0.003 0.000 0.786 240 S HN 0.560 nan 8.310 nan 0.000 0.492 241 G N 0.554 109.344 108.800 -0.017 0.000 2.434 241 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.671 241 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.671 241 G C -0.378 174.507 174.900 -0.026 0.000 1.280 241 G CA -0.559 44.502 45.100 -0.066 0.000 0.975 241 G HN 0.598 nan 8.290 nan 0.000 0.510 242 T N -2.237 112.302 114.554 -0.025 0.000 2.767 242 T HA 0.603 4.951 4.350 -0.002 0.000 0.284 242 T C -0.019 174.684 174.700 0.006 0.000 0.973 242 T CA -0.176 61.975 62.100 0.085 0.000 0.996 242 T CB 1.029 70.050 68.868 0.254 0.000 0.927 242 T HN 1.214 nan 8.240 nan 0.000 0.456 243 c N 3.426 121.999 118.600 -0.045 0.000 2.417 243 c HA 0.867 5.436 4.570 -0.002 0.000 0.324 243 c C 0.987 175.211 174.090 0.222 0.000 1.240 243 c CA -0.814 55.329 56.329 -0.310 0.000 1.632 243 c CB 0.423 42.263 42.510 -1.116 0.000 2.241 243 c HN 1.199 nan 8.230 nan 0.000 0.499 244 A N 2.728 125.619 122.820 0.118 0.000 2.322 244 A HA 0.790 5.109 4.320 -0.002 0.000 0.269 244 A C -0.851 177.083 177.584 0.584 0.000 1.094 244 A CA -0.067 52.071 52.037 0.168 0.000 0.807 244 A CB 0.324 19.234 19.000 -0.150 0.000 1.047 244 A HN 1.221 nan 8.150 nan 0.000 0.487 245 Y N -0.566 119.929 120.300 0.325 0.000 2.552 245 Y HA 0.674 5.223 4.550 -0.002 0.000 0.337 245 Y C -1.318 174.661 175.900 0.132 0.000 1.094 245 Y CA -1.798 56.467 58.100 0.276 0.000 1.028 245 Y CB 0.589 39.044 38.460 -0.009 0.000 1.321 245 Y HN 0.642 nan 8.280 nan 0.000 0.456 246 I N 3.118 123.868 120.570 0.301 0.000 2.437 246 I HA 0.644 4.813 4.170 -0.002 0.000 0.298 246 I C -0.849 175.436 176.117 0.280 0.000 0.984 246 I CA -0.160 61.216 61.300 0.128 0.000 1.214 246 I CB 1.517 39.499 38.000 -0.029 0.000 1.365 246 I HN 0.870 nan 8.210 nan 0.000 0.469 247 Q N 5.405 125.345 119.800 0.233 0.000 2.541 247 Q HA 0.358 4.697 4.340 -0.002 0.000 0.259 247 Q C -0.592 175.518 176.000 0.184 0.000 0.974 247 Q CA -0.682 55.248 55.803 0.211 0.000 0.955 247 Q CB 0.960 29.879 28.738 0.302 0.000 1.517 247 Q HN 0.625 nan 8.270 nan 0.000 0.412 248 R N 1.518 122.054 120.500 0.059 0.000 3.863 248 R HA -0.212 4.127 4.340 -0.002 0.000 0.313 248 R C 0.555 176.869 176.300 0.023 0.000 1.202 248 R CA 1.534 57.657 56.100 0.039 0.000 0.852 248 R CB -2.223 28.123 30.300 0.076 0.000 1.292 248 R HN 1.481 nan 8.270 nan 0.000 0.519 249 G N -2.117 106.670 108.800 -0.022 0.000 2.132 249 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.234 249 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.234 249 G C 0.081 174.933 174.900 -0.080 0.000 0.989 249 G CA 0.403 45.465 45.100 -0.064 0.000 0.676 249 G HN 1.199 nan 8.290 nan 0.000 0.522 250 A N -1.223 121.554 122.820 -0.072 0.000 2.572 250 A HA 0.846 5.165 4.320 -0.002 0.000 0.295 250 A C -0.396 176.948 177.584 -0.400 0.000 1.072 250 A CA -0.111 51.769 52.037 -0.263 0.000 0.691 250 A CB 1.851 20.628 19.000 -0.371 0.000 1.291 250 A HN 1.304 nan 8.150 nan 0.000 0.404 251 V N 1.647 121.229 119.914 -0.553 0.000 2.509 251 V HA 0.515 4.633 4.120 -0.002 0.000 0.284 251 V C -0.919 174.736 176.094 -0.732 0.000 1.047 251 V CA 0.048 62.023 62.300 -0.541 0.000 0.952 251 V CB 0.384 31.868 31.823 -0.565 0.000 0.988 251 V HN 0.726 nan 8.190 nan 0.000 0.469 252 Y N 1.630 121.571 120.300 -0.599 0.000 2.545 252 Y HA 0.743 5.292 4.550 -0.001 0.000 0.348 252 Y C 0.367 175.973 175.900 -0.490 0.000 1.002 252 Y CA -0.806 56.964 58.100 -0.549 0.000 1.039 252 Y CB 1.832 39.916 38.460 -0.626 0.000 1.271 252 Y HN 0.729 nan 8.280 nan 0.000 0.467 253 A N 1.442 124.255 122.820 -0.012 0.000 2.286 253 A HA 0.789 5.108 4.320 -0.002 0.000 0.286 253 A C -0.567 177.158 177.584 0.235 0.000 1.097 253 A CA -0.136 51.979 52.037 0.129 0.000 0.821 253 A CB 1.234 20.389 19.000 0.259 0.000 1.076 253 A HN 0.772 nan 8.150 nan 0.000 0.490 254 E N 0.080 120.456 120.200 0.293 0.000 2.417 254 E HA 0.134 4.483 4.350 -0.002 0.000 0.280 254 E C -1.288 175.334 176.600 0.037 0.000 1.112 254 E CA -0.629 55.904 56.400 0.221 0.000 0.863 254 E CB 0.668 30.605 29.700 0.395 0.000 1.346 254 E HN 0.589 nan 8.360 nan 0.000 0.443 255 N N 1.601 120.092 118.700 -0.349 0.000 2.452 255 N HA -0.005 4.734 4.740 -0.002 0.000 0.266 255 N C 0.506 176.026 175.510 0.016 0.000 1.209 255 N CA 0.286 53.038 53.050 -0.496 0.000 0.929 255 N CB 0.293 38.348 38.487 -0.719 0.000 1.063 255 N HN 0.597 nan 8.380 nan 0.000 0.472 256 c N 3.567 122.160 118.600 -0.011 0.000 2.430 256 c HA -0.088 4.481 4.570 -0.002 0.000 0.288 256 c C 2.418 176.601 174.090 0.154 0.000 1.448 256 c CA 0.036 56.371 56.329 0.011 0.000 1.784 256 c CB -1.643 40.771 42.510 -0.160 0.000 1.776 256 c HN 0.858 nan 8.230 nan 0.000 0.547 257 I N -1.633 119.007 120.570 0.117 0.000 2.716 257 I HA 0.112 4.281 4.170 -0.002 0.000 0.259 257 I C 0.907 177.123 176.117 0.165 0.000 1.172 257 I CA 0.284 61.659 61.300 0.126 0.000 1.478 257 I CB -0.354 37.690 38.000 0.073 0.000 1.104 257 I HN 0.111 nan 8.210 nan 0.000 0.439 258 L N 3.302 124.629 121.223 0.174 0.000 2.477 258 L HA 0.411 4.750 4.340 -0.002 0.000 0.272 258 L C 0.685 177.661 176.870 0.177 0.000 1.157 258 L CA -0.299 54.610 54.840 0.116 0.000 0.889 258 L CB 0.035 42.110 42.059 0.027 0.000 1.158 258 L HN 0.279 nan 8.230 nan 0.000 0.473 259 A N 4.679 127.540 122.820 0.068 0.000 2.466 259 A HA 0.685 5.004 4.320 -0.002 0.000 0.238 259 A C 0.194 177.679 177.584 -0.163 0.000 1.074 259 A CA 0.407 52.455 52.037 0.019 0.000 0.774 259 A CB -0.067 18.872 19.000 -0.102 0.000 1.015 259 A HN 1.751 nan 8.150 nan 0.000 0.498 260 A N 0.106 122.785 122.820 -0.235 0.000 2.522 260 A HA 0.584 4.903 4.320 -0.002 0.000 0.291 260 A C -0.778 176.592 177.584 -0.357 0.000 1.039 260 A CA -0.783 51.021 52.037 -0.389 0.000 0.643 260 A CB -0.120 18.359 19.000 -0.870 0.000 1.310 260 A HN 0.752 nan 8.150 nan 0.000 0.436 261 F N 1.178 120.844 119.950 -0.472 0.000 2.284 261 F HA 0.719 5.244 4.527 -0.003 0.000 0.297 261 F C 1.496 177.018 175.800 -0.463 0.000 1.215 261 F CA 0.971 58.624 58.000 -0.579 0.000 1.120 261 F CB 0.982 39.320 39.000 -1.104 0.000 1.426 261 F HN 0.963 nan 8.300 nan 0.000 0.514 262 S N -1.054 114.493 115.700 -0.255 0.000 2.724 262 S HA 0.767 5.235 4.470 -0.002 0.000 0.278 262 S C -1.342 173.274 174.600 0.027 0.000 1.190 262 S CA -1.025 57.182 58.200 0.011 0.000 0.860 262 S CB 1.592 64.885 63.200 0.154 0.000 1.206 262 S HN 0.390 nan 8.310 nan 0.000 0.507 263 I N 0.262 120.886 120.570 0.091 0.000 2.619 263 I HA 0.529 4.698 4.170 -0.002 0.000 0.292 263 I C -1.034 175.152 176.117 0.114 0.000 1.100 263 I CA -0.608 60.718 61.300 0.044 0.000 1.043 263 I CB 2.046 40.037 38.000 -0.016 0.000 1.239 263 I HN 0.721 nan 8.210 nan 0.000 0.420 264 c N 3.816 122.481 118.600 0.109 0.000 2.454 264 c HA 0.727 5.295 4.570 -0.002 0.000 0.336 264 c C -0.322 173.892 174.090 0.207 0.000 1.189 264 c CA -0.466 55.939 56.329 0.127 0.000 1.877 264 c CB 1.443 44.014 42.510 0.102 0.000 2.348 264 c HN 0.834 nan 8.230 nan 0.000 0.508 265 Q N 1.843 121.735 119.800 0.153 0.000 2.379 265 Q HA 0.810 5.149 4.340 -0.002 0.000 0.278 265 Q C -1.725 174.288 176.000 0.023 0.000 1.068 265 Q CA -0.734 55.068 55.803 -0.001 0.000 0.816 265 Q CB 2.113 30.683 28.738 -0.280 0.000 1.387 265 Q HN 0.867 nan 8.270 nan 0.000 0.413 266 K N 0.681 121.056 120.400 -0.042 0.000 2.556 266 K HA 0.482 4.801 4.320 -0.002 0.000 0.274 266 K C -1.257 175.285 176.600 -0.096 0.000 0.966 266 K CA -1.191 55.053 56.287 -0.070 0.000 0.865 266 K CB 1.859 34.292 32.500 -0.110 0.000 1.444 266 K HN 0.490 nan 8.250 nan 0.000 0.433 267 K N 0.590 120.942 120.400 -0.079 0.000 2.518 267 K HA 0.188 4.507 4.320 -0.002 0.000 0.276 267 K C -0.226 176.326 176.600 -0.080 0.000 0.974 267 K CA 0.141 56.393 56.287 -0.059 0.000 0.986 267 K CB 0.456 32.924 32.500 -0.053 0.000 0.901 267 K HN 0.639 nan 8.250 nan 0.000 0.497 268 A N 3.053 125.848 122.820 -0.041 0.000 2.292 268 A HA 0.225 4.544 4.320 -0.002 0.000 0.319 268 A C -0.607 176.899 177.584 -0.130 0.000 1.206 268 A CA -0.988 50.992 52.037 -0.096 0.000 0.835 268 A CB 0.398 19.396 19.000 -0.004 0.000 1.164 268 A HN 0.696 nan 8.150 nan 0.000 0.505 269 N N 2.579 121.163 118.700 -0.193 0.000 2.427 269 N HA 0.288 5.027 4.740 -0.002 0.000 0.269 269 N C -0.450 174.954 175.510 -0.176 0.000 1.235 269 N CA 0.563 53.515 53.050 -0.164 0.000 0.934 269 N CB 0.415 38.800 38.487 -0.169 0.000 1.121 269 N HN 0.579 nan 8.380 nan 0.000 0.480 270 L N 0.889 122.049 121.223 -0.105 0.000 2.211 270 L HA 0.482 4.821 4.340 -0.002 0.000 0.259 270 L C 1.878 178.718 176.870 -0.050 0.000 1.031 270 L CA -0.989 53.805 54.840 -0.077 0.000 0.877 270 L CB 1.165 43.217 42.059 -0.012 0.000 1.457 270 L HN 0.328 nan 8.230 nan 0.000 0.466 271 R N 0.893 121.376 120.500 -0.027 0.000 2.056 271 R HA 0.202 4.541 4.340 -0.002 0.000 0.227 271 R C 0.063 176.356 176.300 -0.012 0.000 1.149 271 R CA 1.543 57.631 56.100 -0.019 0.000 0.937 271 R CB 0.072 30.368 30.300 -0.007 0.000 0.835 271 R HN 0.748 nan 8.270 nan 0.000 0.430 272 A N 0.000 122.819 122.820 -0.001 0.000 2.254 272 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 272 A CA 0.000 52.038 52.037 0.001 0.000 0.836 272 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486