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_F DATA FIRST_RESID 141 DATA SEQUENCE MAPcPQDWIW HGENcYLFSS GSFNWEKSQE KcLSLDAKLL KINSTADLDF DATA SEQUENCE IQQAISYSSF PFWMGLSRRN PSYPWLWEDG SPLMPHLFRV RGAVSQTYPS DATA SEQUENCE GTcAYIQRGA VYAENcILAA FSIcQKKANL 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 0.000 176.204 176.300 -0.160 0.000 1.140 141 M CA 0.000 55.232 55.300 -0.113 0.000 0.988 141 M CB 0.000 32.543 32.600 -0.095 0.000 1.302 142 A N 1.237 123.967 122.820 -0.150 0.000 2.603 142 A HA 0.180 4.500 4.320 0.000 0.000 0.235 142 A C -2.094 175.312 177.584 -0.297 0.000 1.035 142 A CA -0.254 51.667 52.037 -0.193 0.000 0.755 142 A CB -0.978 17.945 19.000 -0.130 0.000 0.954 142 A HN 0.494 nan 8.150 nan 0.000 0.511 143 P HA -0.030 nan 4.420 nan 0.000 0.215 143 P C -0.009 177.006 177.300 -0.474 0.000 1.153 143 P CA 1.055 63.724 63.100 -0.718 0.000 0.853 143 P CB 0.113 30.814 31.700 -1.666 0.000 0.788 144 c N -2.451 115.964 118.600 -0.308 0.000 2.994 144 c HA 0.534 5.104 4.570 0.000 0.000 0.304 144 c C -2.197 171.804 174.090 -0.148 0.000 1.273 144 c CA -1.511 54.707 56.329 -0.184 0.000 1.537 144 c CB 1.186 43.718 42.510 0.038 0.000 2.001 144 c HN 0.076 nan 8.230 nan 0.000 0.471 145 P HA 0.185 nan 4.420 nan 0.000 0.280 145 P C -0.748 176.582 177.300 0.051 0.000 1.278 145 P CA -0.222 62.759 63.100 -0.198 0.000 0.787 145 P CB 0.333 31.746 31.700 -0.478 0.000 1.163 146 Q N 0.078 119.958 119.800 0.133 0.000 2.312 146 Q HA 0.134 4.474 4.340 0.000 0.000 0.236 146 Q C -0.268 175.966 176.000 0.389 0.000 0.965 146 Q CA -0.167 55.765 55.803 0.215 0.000 0.894 146 Q CB 0.353 29.176 28.738 0.142 0.000 1.225 146 Q HN 0.384 nan 8.270 nan 0.000 0.478 147 D N -0.856 119.732 120.400 0.313 0.000 3.028 147 D HA -0.171 4.469 4.640 0.000 0.000 0.207 147 D C -1.134 175.336 176.300 0.283 0.000 1.100 147 D CA 1.081 55.243 54.000 0.269 0.000 0.995 147 D CB -1.018 39.910 40.800 0.213 0.000 1.108 147 D HN 0.392 nan 8.370 nan 0.000 0.421 148 W N 0.005 121.408 121.300 0.172 0.000 2.758 148 W HA 0.701 5.361 4.660 0.000 0.000 0.355 148 W C 0.494 177.185 176.519 0.287 0.000 1.223 148 W CA -0.636 56.841 57.345 0.220 0.000 1.182 148 W CB 0.716 30.270 29.460 0.156 0.000 1.464 148 W HN -0.265 nan 8.180 nan 0.000 0.630 149 I N 1.802 122.747 120.570 0.626 0.000 2.410 149 I HA 0.120 4.290 4.170 0.000 0.000 0.286 149 I C -1.162 175.336 176.117 0.636 0.000 1.009 149 I CA -0.859 60.793 61.300 0.586 0.000 1.111 149 I CB 1.063 39.458 38.000 0.659 0.000 1.262 149 I HN 0.300 nan 8.210 nan 0.000 0.443 150 W N 8.327 129.814 121.300 0.310 0.000 2.335 150 W HA 0.383 5.043 4.660 0.000 0.000 0.306 150 W C -0.942 175.707 176.519 0.217 0.000 1.216 150 W CA -0.301 57.176 57.345 0.221 0.000 1.237 150 W CB 0.248 29.784 29.460 0.127 0.000 1.243 150 W HN 0.472 nan 8.180 nan 0.000 0.493 151 H N 5.216 124.263 119.070 -0.039 0.000 3.017 151 H HA 0.487 5.043 4.556 0.000 0.000 0.340 151 H C 0.709 175.900 175.328 -0.229 0.000 1.014 151 H CA 0.143 55.939 56.048 -0.419 0.000 1.341 151 H CB 1.081 30.355 29.762 -0.814 0.000 1.739 151 H HN 0.886 nan 8.280 nan 0.000 0.506 152 G N 3.890 112.244 108.800 -0.744 0.000 2.611 152 G HA2 -0.341 3.619 3.960 0.000 0.000 0.301 152 G HA3 -0.341 3.619 3.960 0.000 0.000 0.301 152 G C 0.658 175.551 174.900 -0.010 0.000 1.233 152 G CA 0.603 45.454 45.100 -0.414 0.000 0.993 152 G HN 0.693 nan 8.290 nan 0.000 0.553 153 E N 1.798 122.002 120.200 0.007 0.000 2.437 153 E HA 0.136 4.487 4.350 0.000 0.000 0.189 153 E C 0.355 176.995 176.600 0.067 0.000 1.054 153 E CA -0.042 56.402 56.400 0.073 0.000 0.874 153 E CB 0.010 29.721 29.700 0.019 0.000 1.011 153 E HN 0.346 nan 8.360 nan 0.000 0.474 154 N N -0.247 118.508 118.700 0.092 0.000 2.509 154 N HA 0.330 5.070 4.740 0.000 0.000 0.280 154 N C -1.172 174.354 175.510 0.027 0.000 1.306 154 N CA -0.519 52.507 53.050 -0.040 0.000 0.782 154 N CB 1.778 40.106 38.487 -0.265 0.000 1.493 154 N HN -0.096 nan 8.380 nan 0.000 0.498 155 c N 1.399 119.921 118.600 -0.130 0.000 2.379 155 c HA 0.562 5.132 4.570 0.000 0.000 0.323 155 c C -0.821 173.315 174.090 0.076 0.000 1.262 155 c CA -0.744 55.669 56.329 0.140 0.000 1.581 155 c CB -0.931 41.644 42.510 0.108 0.000 2.221 155 c HN 0.562 nan 8.230 nan 0.000 0.497 156 Y N 2.285 122.882 120.300 0.495 0.000 2.409 156 Y HA 0.708 5.258 4.550 0.000 0.000 0.339 156 Y C -0.127 175.736 175.900 -0.060 0.000 1.033 156 Y CA -0.939 57.291 58.100 0.218 0.000 1.094 156 Y CB 1.186 39.744 38.460 0.163 0.000 1.210 156 Y HN 0.495 nan 8.280 nan 0.000 0.456 157 L N 3.817 124.772 121.223 -0.446 0.000 2.349 157 L HA 0.580 4.920 4.340 0.000 0.000 0.278 157 L C -1.812 174.751 176.870 -0.512 0.000 0.996 157 L CA -0.676 53.714 54.840 -0.751 0.000 0.825 157 L CB 0.466 41.555 42.059 -1.616 0.000 1.243 157 L HN 0.424 nan 8.230 nan 0.000 0.412 158 F N 3.748 123.634 119.950 -0.108 0.000 2.329 158 F HA 0.356 4.883 4.527 0.000 0.000 0.362 158 F C 1.044 176.909 175.800 0.108 0.000 1.113 158 F CA -0.608 57.421 58.000 0.048 0.000 1.212 158 F CB 0.243 39.263 39.000 0.033 0.000 1.509 158 F HN 0.569 nan 8.300 nan 0.000 0.546 159 S N 0.110 115.931 115.700 0.203 0.000 2.558 159 S HA -0.102 4.368 4.470 0.000 0.000 0.297 159 S C 1.247 176.031 174.600 0.308 0.000 1.283 159 S CA 0.064 58.380 58.200 0.195 0.000 1.044 159 S CB 0.678 63.987 63.200 0.182 0.000 0.789 159 S HN 0.690 nan 8.310 nan 0.000 0.500 160 S N 2.063 117.884 115.700 0.202 0.000 2.486 160 S HA 0.300 4.770 4.470 0.000 0.000 0.220 160 S C 1.081 175.712 174.600 0.051 0.000 1.011 160 S CA -0.096 58.230 58.200 0.210 0.000 0.921 160 S CB -0.671 62.600 63.200 0.119 0.000 0.785 160 S HN 1.165 nan 8.310 nan 0.000 0.517 161 G N 0.762 109.512 108.800 -0.083 0.000 2.599 161 G HA2 0.474 4.434 3.960 0.000 0.000 0.264 161 G HA3 0.474 4.434 3.960 0.000 0.000 0.264 161 G C -0.812 173.431 174.900 -1.096 0.000 1.200 161 G CA -0.445 44.352 45.100 -0.505 0.000 0.896 161 G HN 0.323 nan 8.290 nan 0.000 0.536 162 S N -0.101 114.606 115.700 -1.655 0.000 2.746 162 S HA 0.695 5.165 4.470 0.000 0.000 0.273 162 S C -1.134 172.735 174.600 -1.219 0.000 1.172 162 S CA -0.763 56.614 58.200 -1.371 0.000 1.116 162 S CB -0.337 62.104 63.200 -1.265 0.000 1.057 162 S HN 0.382 nan 8.310 nan 0.000 0.483 163 F N 2.123 122.000 119.950 -0.121 0.000 2.650 163 F HA 0.495 5.022 4.527 0.000 0.000 0.320 163 F C 0.405 176.312 175.800 0.179 0.000 1.091 163 F CA -1.426 56.575 58.000 0.001 0.000 0.962 163 F CB 0.898 39.888 39.000 -0.016 0.000 1.363 163 F HN 0.522 nan 8.300 nan 0.000 0.482 164 N N -0.620 118.303 118.700 0.372 0.000 2.344 164 N HA -0.138 4.602 4.740 0.000 0.000 0.236 164 N C 0.347 175.994 175.510 0.227 0.000 1.279 164 N CA -0.382 52.886 53.050 0.363 0.000 0.882 164 N CB 0.351 38.970 38.487 0.221 0.000 1.110 164 N HN 0.864 nan 8.380 nan 0.000 0.436 165 W N 0.109 121.218 121.300 -0.318 0.000 2.341 165 W HA -0.192 4.468 4.660 0.000 0.000 0.283 165 W C 1.876 178.218 176.519 -0.294 0.000 1.215 165 W CA 1.613 58.479 57.345 -0.798 0.000 1.211 165 W CB 0.020 28.753 29.460 -1.212 0.000 1.131 165 W HN 0.819 nan 8.180 nan 0.000 0.552 166 E N -0.352 119.855 120.200 0.013 0.000 2.076 166 E HA -0.181 4.169 4.350 0.000 0.000 0.190 166 E C 2.141 178.678 176.600 -0.104 0.000 0.979 166 E CA 0.845 57.232 56.400 -0.022 0.000 0.807 166 E CB -0.033 29.711 29.700 0.074 0.000 0.761 166 E HN -0.059 nan 8.360 nan 0.000 0.454 167 K N 0.277 120.649 120.400 -0.048 0.000 2.217 167 K HA 0.017 4.337 4.320 0.000 0.000 0.202 167 K C 2.164 178.715 176.600 -0.082 0.000 1.051 167 K CA 0.651 56.886 56.287 -0.088 0.000 0.952 167 K CB -0.071 32.370 32.500 -0.097 0.000 0.736 167 K HN 0.005 nan 8.250 nan 0.000 0.453 168 S N 1.288 116.959 115.700 -0.048 0.000 2.383 168 S HA -0.156 4.314 4.470 0.000 0.000 0.227 168 S C 1.960 176.422 174.600 -0.229 0.000 1.026 168 S CA 1.047 59.220 58.200 -0.045 0.000 0.981 168 S CB -0.036 63.163 63.200 -0.002 0.000 0.818 168 S HN 0.419 nan 8.310 nan 0.000 0.472 169 Q N 1.028 120.563 119.800 -0.441 0.000 2.124 169 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 169 Q C 1.800 177.669 176.000 -0.220 0.000 0.977 169 Q CA 1.317 56.837 55.803 -0.472 0.000 0.850 169 Q CB -0.045 28.317 28.738 -0.625 0.000 0.901 169 Q HN 0.589 nan 8.270 nan 0.000 0.429 170 E N 0.054 120.157 120.200 -0.162 0.000 2.015 170 E HA -0.155 4.195 4.350 0.000 0.000 0.191 170 E C 2.073 178.630 176.600 -0.072 0.000 0.991 170 E CA 0.857 57.195 56.400 -0.102 0.000 0.802 170 E CB 0.109 29.748 29.700 -0.102 0.000 0.759 170 E HN 0.169 nan 8.360 nan 0.000 0.447 171 K N 0.494 120.851 120.400 -0.072 0.000 2.107 171 K HA -0.224 4.096 4.320 0.000 0.000 0.211 171 K C 2.224 178.830 176.600 0.011 0.000 1.049 171 K CA 1.271 57.543 56.287 -0.026 0.000 0.927 171 K CB -0.915 31.591 32.500 0.011 0.000 0.714 171 K HN 0.290 nan 8.250 nan 0.000 0.452 172 c N 0.626 119.224 118.600 -0.003 0.000 2.440 172 c HA -0.010 4.560 4.570 0.000 0.000 0.278 172 c C 2.827 176.944 174.090 0.045 0.000 1.295 172 c CA 0.263 56.614 56.329 0.036 0.000 1.738 172 c CB -0.881 41.634 42.510 0.008 0.000 1.987 172 c HN 0.377 nan 8.230 nan 0.000 0.492 173 L N 1.577 122.802 121.223 0.003 0.000 2.217 173 L HA -0.080 4.260 4.340 0.000 0.000 0.211 173 L C 2.654 179.532 176.870 0.014 0.000 1.107 173 L CA 1.646 56.489 54.840 0.006 0.000 0.783 173 L CB -0.499 41.552 42.059 -0.014 0.000 0.919 173 L HN 0.494 nan 8.230 nan 0.000 0.442 174 S N -0.505 115.204 115.700 0.016 0.000 2.461 174 S HA -0.024 4.446 4.470 0.000 0.000 0.228 174 S C 1.552 176.181 174.600 0.048 0.000 1.005 174 S CA 0.359 58.570 58.200 0.019 0.000 0.942 174 S CB -0.234 62.970 63.200 0.006 0.000 0.776 174 S HN 0.397 nan 8.310 nan 0.000 0.514 175 L N 1.491 122.768 121.223 0.090 0.000 2.653 175 L HA 0.286 4.626 4.340 0.000 0.000 0.232 175 L C 0.312 177.246 176.870 0.107 0.000 1.169 175 L CA 0.102 55.035 54.840 0.155 0.000 0.951 175 L CB -0.568 41.680 42.059 0.315 0.000 1.181 175 L HN 0.207 nan 8.230 nan 0.000 0.460 176 D N -0.040 120.389 120.400 0.049 0.000 2.911 176 D HA -0.193 4.447 4.640 0.000 0.000 0.227 176 D C 0.201 176.510 176.300 0.015 0.000 1.164 176 D CA 0.973 54.977 54.000 0.006 0.000 0.782 176 D CB -0.179 40.598 40.800 -0.039 0.000 1.094 176 D HN 0.497 nan 8.370 nan 0.000 0.425 177 A N -0.477 122.390 122.820 0.079 0.000 2.548 177 A HA 0.884 5.204 4.320 0.000 0.000 0.262 177 A C -0.287 177.339 177.584 0.071 0.000 1.271 177 A CA -0.082 52.019 52.037 0.106 0.000 0.839 177 A CB 1.393 20.570 19.000 0.295 0.000 1.381 177 A HN 0.228 nan 8.150 nan 0.000 0.468 178 K N -0.541 119.902 120.400 0.071 0.000 2.533 178 K HA 0.687 5.007 4.320 0.000 0.000 0.272 178 K C -1.473 175.160 176.600 0.055 0.000 0.985 178 K CA -0.773 55.541 56.287 0.045 0.000 0.876 178 K CB 1.067 33.593 32.500 0.044 0.000 1.452 178 K HN 0.480 nan 8.250 nan 0.000 0.439 179 L N 1.845 123.096 121.223 0.048 0.000 2.461 179 L HA 0.087 4.428 4.340 0.000 0.000 0.272 179 L C 0.400 177.365 176.870 0.157 0.000 1.197 179 L CA -0.796 54.099 54.840 0.093 0.000 0.836 179 L CB 0.166 42.272 42.059 0.079 0.000 1.105 179 L HN 0.606 nan 8.230 nan 0.000 0.477 180 L N 3.758 125.092 121.223 0.184 0.000 2.653 180 L HA -0.069 4.272 4.340 0.000 0.000 0.288 180 L C -0.048 176.912 176.870 0.151 0.000 1.243 180 L CA 0.985 55.941 54.840 0.193 0.000 0.906 180 L CB -0.159 42.031 42.059 0.217 0.000 1.154 180 L HN 0.587 nan 8.230 nan 0.000 0.498 181 K N 6.093 126.459 120.400 -0.056 0.000 2.507 181 K HA 0.518 4.838 4.320 0.000 0.000 0.252 181 K C -1.358 174.980 176.600 -0.436 0.000 0.943 181 K CA -0.600 55.321 56.287 -0.610 0.000 0.808 181 K CB 0.911 32.991 32.500 -0.701 0.000 1.142 181 K HN 0.709 nan 8.250 nan 0.000 0.426 182 I N 4.324 124.631 120.570 -0.438 0.000 2.331 182 I HA 0.182 4.352 4.170 0.000 0.000 0.292 182 I C 0.169 176.295 176.117 0.014 0.000 0.998 182 I CA -0.561 60.755 61.300 0.028 0.000 1.267 182 I CB 1.550 39.793 38.000 0.405 0.000 1.386 182 I HN 0.763 nan 8.210 nan 0.000 0.476 183 N N 2.361 121.080 118.700 0.032 0.000 2.332 183 N HA 0.040 4.780 4.740 0.000 0.000 0.190 183 N C -0.309 175.253 175.510 0.088 0.000 1.117 183 N CA -0.068 53.008 53.050 0.044 0.000 0.883 183 N CB 0.644 39.131 38.487 -0.000 0.000 1.089 183 N HN 0.677 nan 8.380 nan 0.000 0.480 184 S N -1.725 114.041 115.700 0.109 0.000 2.618 184 S HA 0.297 4.768 4.470 0.000 0.000 0.277 184 S C 0.963 175.647 174.600 0.140 0.000 1.138 184 S CA -0.470 57.796 58.200 0.110 0.000 0.844 184 S CB 1.208 64.459 63.200 0.085 0.000 1.127 184 S HN 0.137 nan 8.310 nan 0.000 0.474 185 T N -1.157 113.474 114.554 0.128 0.000 2.867 185 T HA -0.021 4.330 4.350 0.000 0.000 0.268 185 T C 2.044 176.821 174.700 0.128 0.000 1.057 185 T CA 1.200 63.382 62.100 0.136 0.000 1.136 185 T CB -1.007 67.927 68.868 0.109 0.000 0.874 185 T HN 1.042 nan 8.240 nan 0.000 0.466 186 A N 2.419 125.308 122.820 0.116 0.000 1.948 186 A HA -0.182 4.138 4.320 0.000 0.000 0.220 186 A C 2.068 179.760 177.584 0.179 0.000 1.177 186 A CA 2.065 54.178 52.037 0.127 0.000 0.636 186 A CB -1.016 18.046 19.000 0.102 0.000 0.815 186 A HN 0.520 nan 8.150 nan 0.000 0.449 187 D N -0.729 119.778 120.400 0.179 0.000 2.117 187 D HA -0.117 4.523 4.640 0.000 0.000 0.197 187 D C 1.759 178.175 176.300 0.193 0.000 0.987 187 D CA 1.155 55.286 54.000 0.219 0.000 0.829 187 D CB -0.304 40.612 40.800 0.193 0.000 0.961 187 D HN 0.349 nan 8.370 nan 0.000 0.460 188 L N 0.725 122.044 121.223 0.159 0.000 2.056 188 L HA -0.106 4.234 4.340 0.000 0.000 0.207 188 L C 1.396 178.288 176.870 0.038 0.000 1.078 188 L CA 1.642 56.543 54.840 0.101 0.000 0.749 188 L CB -0.327 41.817 42.059 0.142 0.000 0.901 188 L HN -0.086 nan 8.230 nan 0.000 0.433 189 D N -0.892 119.550 120.400 0.070 0.000 2.123 189 D HA -0.268 4.372 4.640 0.000 0.000 0.196 189 D C 1.999 178.295 176.300 -0.007 0.000 0.992 189 D CA 1.669 55.689 54.000 0.034 0.000 0.833 189 D CB -0.263 40.577 40.800 0.066 0.000 0.954 189 D HN 0.398 nan 8.370 nan 0.000 0.455 190 F N 1.922 121.808 119.950 -0.107 0.000 2.075 190 F HA -0.172 4.355 4.527 0.000 0.000 0.297 190 F C 2.108 177.747 175.800 -0.269 0.000 1.113 190 F CA 0.994 58.841 58.000 -0.255 0.000 1.218 190 F CB -0.341 38.424 39.000 -0.392 0.000 0.984 190 F HN -0.191 nan 8.300 nan 0.000 0.472 191 I N 0.863 121.060 120.570 -0.622 0.000 2.264 191 I HA -0.271 3.899 4.170 0.000 0.000 0.248 191 I C 2.385 178.195 176.117 -0.512 0.000 1.111 191 I CA 1.578 62.470 61.300 -0.680 0.000 1.382 191 I CB -1.642 36.171 38.000 -0.311 0.000 1.060 191 I HN 0.354 nan 8.210 nan 0.000 0.418 192 Q N 1.591 121.193 119.800 -0.330 0.000 1.993 192 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 192 Q C 2.177 177.985 176.000 -0.320 0.000 0.984 192 Q CA 1.938 57.585 55.803 -0.258 0.000 0.837 192 Q CB -0.465 28.186 28.738 -0.144 0.000 0.902 192 Q HN 0.514 nan 8.270 nan 0.000 0.423 193 Q N -0.599 119.019 119.800 -0.302 0.000 2.226 193 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 193 Q C 1.961 177.722 176.000 -0.398 0.000 0.975 193 Q CA 1.189 56.827 55.803 -0.276 0.000 0.866 193 Q CB -0.221 28.407 28.738 -0.182 0.000 0.915 193 Q HN 0.540 nan 8.270 nan 0.000 0.440 194 A N 1.427 123.881 122.820 -0.611 0.000 1.872 194 A HA -0.114 4.206 4.320 0.000 0.000 0.214 194 A C 1.941 178.978 177.584 -0.912 0.000 1.187 194 A CA 1.242 52.838 52.037 -0.733 0.000 0.614 194 A CB -0.484 17.912 19.000 -1.008 0.000 0.826 194 A HN 0.510 nan 8.150 nan 0.000 0.442 195 I N -1.637 118.411 120.570 -0.871 0.000 3.861 195 I HA 0.119 4.289 4.170 0.000 0.000 0.329 195 I C 1.763 177.397 176.117 -0.805 0.000 1.321 195 I CA 0.870 61.562 61.300 -1.014 0.000 1.126 195 I CB -0.092 37.418 38.000 -0.817 0.000 1.018 195 I HN 0.241 nan 8.210 nan 0.000 0.407 196 S N 2.763 118.089 115.700 -0.623 0.000 2.380 196 S HA -0.318 4.152 4.470 0.000 0.000 0.229 196 S C 1.983 176.425 174.600 -0.263 0.000 1.043 196 S CA 1.802 59.795 58.200 -0.344 0.000 1.038 196 S CB -1.317 61.749 63.200 -0.223 0.000 0.872 196 S HN 0.786 nan 8.310 nan 0.000 0.456 197 Y N 1.939 122.162 120.300 -0.129 0.000 2.619 197 Y HA 0.551 5.101 4.550 0.000 0.000 0.308 197 Y C 1.026 176.882 175.900 -0.074 0.000 1.192 197 Y CA -0.378 57.662 58.100 -0.100 0.000 1.319 197 Y CB -1.220 37.173 38.460 -0.111 0.000 1.030 197 Y HN 0.315 nan 8.280 nan 0.000 0.517 198 S N -0.216 115.440 115.700 -0.074 0.000 2.745 198 S HA 0.590 5.060 4.470 0.000 0.000 0.292 198 S C 1.007 175.596 174.600 -0.019 0.000 1.133 198 S CA -0.080 58.154 58.200 0.056 0.000 0.998 198 S CB 1.191 64.457 63.200 0.110 0.000 1.087 198 S HN 0.446 nan 8.310 nan 0.000 0.551 199 S N 0.038 115.699 115.700 -0.065 0.000 2.769 199 S HA 0.369 4.839 4.470 0.000 0.000 0.258 199 S C -0.003 174.384 174.600 -0.355 0.000 1.080 199 S CA -0.383 57.646 58.200 -0.285 0.000 0.943 199 S CB -0.381 62.522 63.200 -0.496 0.000 0.893 199 S HN 0.498 nan 8.310 nan 0.000 0.490 200 F N 4.351 124.167 119.950 -0.222 0.000 2.403 200 F HA 0.565 5.092 4.527 0.000 0.000 0.320 200 F C -2.216 173.345 175.800 -0.400 0.000 1.176 200 F CA -2.259 55.549 58.000 -0.319 0.000 1.206 200 F CB -0.148 38.660 39.000 -0.320 0.000 1.235 200 F HN -0.016 nan 8.300 nan 0.000 0.565 201 P HA 0.288 nan 4.420 nan 0.000 0.286 201 P C -1.340 175.643 177.300 -0.529 0.000 1.261 201 P CA -0.185 62.572 63.100 -0.572 0.000 0.821 201 P CB 0.917 31.706 31.700 -1.518 0.000 1.013 202 F N 0.890 120.736 119.950 -0.173 0.000 2.449 202 F HA 0.341 4.868 4.527 0.000 0.000 0.342 202 F C 0.434 176.337 175.800 0.172 0.000 1.127 202 F CA -0.420 57.583 58.000 0.005 0.000 0.975 202 F CB 0.890 39.942 39.000 0.086 0.000 1.146 202 F HN 0.310 nan 8.300 nan 0.000 0.444 203 W N 5.267 126.795 121.300 0.381 0.000 2.148 203 W HA 0.414 5.074 4.660 0.000 0.000 0.347 203 W C 0.301 177.064 176.519 0.406 0.000 1.288 203 W CA -0.725 56.886 57.345 0.443 0.000 1.252 203 W CB 0.599 30.297 29.460 0.397 0.000 1.156 203 W HN 0.411 nan 8.180 nan 0.000 0.580 204 M N 0.664 120.754 119.600 0.816 0.000 2.691 204 M HA 0.647 5.127 4.480 0.000 0.000 0.293 204 M C 0.747 177.515 176.300 0.780 0.000 1.259 204 M CA -0.794 54.884 55.300 0.630 0.000 0.827 204 M CB 1.362 34.283 32.600 0.536 0.000 1.753 204 M HN 0.467 nan 8.290 nan 0.000 0.465 205 G N 0.846 110.096 108.800 0.749 0.000 3.028 205 G HA2 0.258 4.219 3.960 0.000 0.000 0.205 205 G HA3 0.258 4.219 3.960 0.000 0.000 0.205 205 G C -0.281 175.137 174.900 0.864 0.000 1.182 205 G CA 0.104 45.716 45.100 0.852 0.000 0.860 205 G HN 0.437 nan 8.290 nan 0.000 0.507 206 L N 1.717 123.247 121.223 0.511 0.000 2.289 206 L HA 0.683 5.023 4.340 0.000 0.000 0.285 206 L C 0.117 176.951 176.870 -0.060 0.000 1.049 206 L CA -0.142 54.662 54.840 -0.060 0.000 0.804 206 L CB 1.775 43.568 42.059 -0.444 0.000 1.195 206 L HN 0.172 nan 8.230 nan 0.000 0.428 207 S N 4.244 119.978 115.700 0.056 0.000 2.627 207 S HA 0.857 5.327 4.470 0.000 0.000 0.268 207 S C -1.258 173.403 174.600 0.102 0.000 1.130 207 S CA -1.035 57.223 58.200 0.097 0.000 0.819 207 S CB 1.581 64.390 63.200 -0.653 0.000 1.100 207 S HN 0.911 nan 8.310 nan 0.000 0.465 208 R N -0.063 120.368 120.500 -0.115 0.000 2.664 208 R HA 0.579 4.919 4.340 0.000 0.000 0.266 208 R C -0.314 175.851 176.300 -0.224 0.000 1.046 208 R CA -1.069 54.871 56.100 -0.267 0.000 0.885 208 R CB 0.813 30.771 30.300 -0.570 0.000 1.254 208 R HN 0.604 nan 8.270 nan 0.000 0.465 209 R N 0.264 120.677 120.500 -0.145 0.000 2.112 209 R HA 0.042 4.383 4.340 0.000 0.000 0.216 209 R C -0.095 176.158 176.300 -0.078 0.000 1.080 209 R CA 1.435 57.485 56.100 -0.083 0.000 0.996 209 R CB -0.055 30.220 30.300 -0.043 0.000 0.902 209 R HN 0.758 nan 8.270 nan 0.000 0.449 210 N N -1.215 117.439 118.700 -0.076 0.000 2.242 210 N HA 0.200 4.940 4.740 0.000 0.000 0.292 210 N C -2.602 172.802 175.510 -0.177 0.000 1.125 210 N CA -1.693 51.297 53.050 -0.101 0.000 0.783 210 N CB 2.186 40.642 38.487 -0.052 0.000 1.558 210 N HN -0.384 nan 8.380 nan 0.000 0.472 211 P HA -0.111 nan 4.420 nan 0.000 0.218 211 P C 0.463 177.613 177.300 -0.251 0.000 1.146 211 P CA 1.179 64.129 63.100 -0.251 0.000 0.813 211 P CB 0.167 31.759 31.700 -0.180 0.000 0.778 212 S N -2.714 112.814 115.700 -0.286 0.000 2.547 212 S HA -0.047 4.423 4.470 0.000 0.000 0.235 212 S C 0.306 174.601 174.600 -0.509 0.000 0.980 212 S CA 0.845 58.800 58.200 -0.408 0.000 0.941 212 S CB -0.591 62.296 63.200 -0.521 0.000 0.763 212 S HN 0.170 nan 8.310 nan 0.000 0.532 213 Y N 1.037 121.227 120.300 -0.183 0.000 2.524 213 Y HA 0.463 5.013 4.550 0.000 0.000 0.344 213 Y C -2.201 173.555 175.900 -0.240 0.000 1.012 213 Y CA -2.984 55.011 58.100 -0.174 0.000 1.068 213 Y CB 0.541 38.908 38.460 -0.155 0.000 1.249 213 Y HN -0.105 nan 8.280 nan 0.000 0.468 214 P HA -0.083 nan 4.420 nan 0.000 0.271 214 P C -1.003 176.220 177.300 -0.127 0.000 1.244 214 P CA -0.167 62.894 63.100 -0.065 0.000 0.793 214 P CB 0.924 32.628 31.700 0.006 0.000 0.984 215 W N 0.608 121.844 121.300 -0.107 0.000 2.345 215 W HA 0.350 5.011 4.660 0.000 0.000 0.308 215 W C 0.107 176.468 176.519 -0.263 0.000 1.273 215 W CA -0.396 56.839 57.345 -0.184 0.000 1.243 215 W CB 0.486 29.818 29.460 -0.215 0.000 1.260 215 W HN 0.101 nan 8.180 nan 0.000 0.509 216 L N 2.588 123.825 121.223 0.022 0.000 2.303 216 L HA 0.586 4.926 4.340 0.000 0.000 0.266 216 L C -0.090 176.701 176.870 -0.132 0.000 1.011 216 L CA -1.183 53.611 54.840 -0.076 0.000 0.818 216 L CB 1.192 43.262 42.059 0.018 0.000 1.326 216 L HN 0.453 nan 8.230 nan 0.000 0.435 217 W N -0.117 121.291 121.300 0.181 0.000 2.154 217 W HA 0.274 4.934 4.660 0.000 0.000 0.486 217 W C 1.511 178.155 176.519 0.209 0.000 1.940 217 W CA -0.376 57.093 57.345 0.207 0.000 2.166 217 W CB 0.412 29.975 29.460 0.172 0.000 1.738 217 W HN 0.512 nan 8.180 nan 0.000 0.741 218 E N 0.256 120.779 120.200 0.538 0.000 2.152 218 E HA -0.197 4.153 4.350 0.000 0.000 0.192 218 E C 1.391 178.144 176.600 0.255 0.000 0.983 218 E CA 1.300 57.923 56.400 0.371 0.000 0.818 218 E CB -0.156 29.726 29.700 0.303 0.000 0.758 218 E HN 0.430 nan 8.360 nan 0.000 0.467 219 D N -0.853 119.697 120.400 0.250 0.000 2.349 219 D HA -0.005 4.635 4.640 0.000 0.000 0.224 219 D C 1.267 177.662 176.300 0.158 0.000 1.029 219 D CA 0.830 54.931 54.000 0.169 0.000 0.879 219 D CB 0.420 41.300 40.800 0.133 0.000 0.906 219 D HN 0.240 nan 8.370 nan 0.000 0.528 220 G N 0.394 109.309 108.800 0.192 0.000 2.175 220 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 220 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 220 G C 0.328 175.320 174.900 0.154 0.000 0.982 220 G CA 0.266 45.448 45.100 0.138 0.000 0.641 220 G HN 0.662 nan 8.290 nan 0.000 0.527 221 S N 1.694 117.538 115.700 0.239 0.000 2.580 221 S HA 0.645 5.115 4.470 0.000 0.000 0.274 221 S C -1.592 173.178 174.600 0.284 0.000 1.329 221 S CA -0.810 57.545 58.200 0.257 0.000 1.036 221 S CB 2.205 65.581 63.200 0.294 0.000 0.919 221 S HN 0.452 nan 8.310 nan 0.000 0.515 222 P HA 0.176 nan 4.420 nan 0.000 0.274 222 P C -0.580 176.796 177.300 0.127 0.000 1.246 222 P CA -0.742 62.421 63.100 0.104 0.000 0.795 222 P CB 0.494 32.238 31.700 0.074 0.000 1.006 223 L N 2.729 123.945 121.223 -0.012 0.000 2.401 223 L HA 0.247 4.587 4.340 0.000 0.000 0.283 223 L C 0.614 177.477 176.870 -0.012 0.000 1.151 223 L CA -0.293 54.519 54.840 -0.047 0.000 0.942 223 L CB -1.104 40.828 42.059 -0.212 0.000 1.283 223 L HN 0.371 nan 8.230 nan 0.000 0.442 224 M N 7.617 127.269 119.600 0.087 0.000 2.240 224 M HA 0.114 4.594 4.480 0.000 0.000 0.346 224 M C -2.056 174.176 176.300 -0.113 0.000 1.236 224 M CA -0.655 54.656 55.300 0.018 0.000 0.986 224 M CB 0.434 33.080 32.600 0.076 0.000 1.786 224 M HN 0.477 nan 8.290 nan 0.000 0.457 225 P HA 0.162 nan 4.420 nan 0.000 0.276 225 P C -0.974 176.073 177.300 -0.422 0.000 1.252 225 P CA 0.169 63.007 63.100 -0.437 0.000 0.802 225 P CB 0.496 31.805 31.700 -0.652 0.000 1.035 226 H N -1.516 117.522 119.070 -0.053 0.000 2.999 226 H HA -0.096 4.460 4.556 0.000 0.000 0.262 226 H C 0.541 175.859 175.328 -0.018 0.000 1.240 226 H CA 0.485 56.519 56.048 -0.024 0.000 1.115 226 H CB -2.225 27.535 29.762 -0.002 0.000 1.274 226 H HN 0.363 nan 8.280 nan 0.000 0.358 227 L N -1.281 119.928 121.223 -0.023 0.000 2.488 227 L HA 0.258 4.598 4.340 0.000 0.000 0.186 227 L C 0.872 177.807 176.870 0.107 0.000 1.124 227 L CA 0.802 55.650 54.840 0.014 0.000 0.838 227 L CB 0.255 42.252 42.059 -0.102 0.000 1.107 227 L HN 0.104 nan 8.230 nan 0.000 0.494 228 F N -1.987 117.987 119.950 0.040 0.000 2.745 228 F HA 0.583 5.110 4.527 0.000 0.000 0.316 228 F C -0.604 175.169 175.800 -0.045 0.000 1.155 228 F CA -1.482 56.516 58.000 -0.002 0.000 0.937 228 F CB 1.369 40.365 39.000 -0.008 0.000 1.361 228 F HN -0.270 nan 8.300 nan 0.000 0.472 229 R N 1.747 122.398 120.500 0.251 0.000 2.358 229 R HA 0.624 4.964 4.340 0.000 0.000 0.309 229 R C -1.697 174.643 176.300 0.067 0.000 1.026 229 R CA -0.694 55.463 56.100 0.096 0.000 0.909 229 R CB 1.366 31.685 30.300 0.032 0.000 1.153 229 R HN 0.732 nan 8.270 nan 0.000 0.515 230 V N 5.749 125.694 119.914 0.052 0.000 2.475 230 V HA 0.009 4.129 4.120 0.000 0.000 0.292 230 V C 0.799 176.844 176.094 -0.082 0.000 1.003 230 V CA 0.624 62.865 62.300 -0.098 0.000 1.120 230 V CB -0.036 31.618 31.823 -0.282 0.000 0.937 230 V HN 0.740 nan 8.190 nan 0.000 0.476 231 R N 2.875 123.243 120.500 -0.221 0.000 2.843 231 R HA 0.837 5.178 4.340 0.000 0.000 0.232 231 R C 0.881 177.136 176.300 -0.075 0.000 1.305 231 R CA 0.037 56.020 56.100 -0.194 0.000 1.096 231 R CB 1.120 31.175 30.300 -0.409 0.000 1.455 231 R HN 0.974 nan 8.270 nan 0.000 0.520 232 G N 0.021 108.834 108.800 0.021 0.000 2.488 232 G HA2 -0.245 3.715 3.960 0.000 0.000 0.237 232 G HA3 -0.245 3.715 3.960 0.000 0.000 0.237 232 G C -0.200 174.784 174.900 0.141 0.000 1.209 232 G CA -0.182 44.998 45.100 0.134 0.000 0.929 232 G HN 0.736 nan 8.290 nan 0.000 0.578 233 A N 0.634 123.566 122.820 0.187 0.000 2.604 233 A HA 0.506 4.826 4.320 0.000 0.000 0.248 233 A C 2.263 179.981 177.584 0.223 0.000 1.466 233 A CA 1.682 53.848 52.037 0.214 0.000 1.222 233 A CB -1.175 18.018 19.000 0.322 0.000 0.945 233 A HN 2.279 nan 8.150 nan 0.000 0.600 234 V N -1.567 118.464 119.914 0.194 0.000 2.370 234 V HA -0.288 3.832 4.120 0.000 0.000 0.252 234 V C 2.206 178.355 176.094 0.092 0.000 1.068 234 V CA 2.754 65.182 62.300 0.214 0.000 1.061 234 V CB -1.434 30.508 31.823 0.198 0.000 0.656 234 V HN 0.816 nan 8.190 nan 0.000 0.455 235 S N -1.348 114.377 115.700 0.042 0.000 2.503 235 S HA 0.129 4.599 4.470 0.000 0.000 0.217 235 S C 0.966 175.520 174.600 -0.077 0.000 0.999 235 S CA -0.224 57.958 58.200 -0.030 0.000 0.914 235 S CB -0.368 62.813 63.200 -0.031 0.000 0.782 235 S HN 0.623 nan 8.310 nan 0.000 0.520 236 Q N 2.153 121.907 119.800 -0.078 0.000 2.432 236 Q HA 0.381 4.721 4.340 0.000 0.000 0.264 236 Q C -0.613 175.167 176.000 -0.366 0.000 1.035 236 Q CA 0.763 56.397 55.803 -0.283 0.000 0.908 236 Q CB 0.440 28.922 28.738 -0.425 0.000 1.280 236 Q HN 0.248 nan 8.270 nan 0.000 0.455 237 T N 2.845 117.119 114.554 -0.468 0.000 2.977 237 T HA 0.421 4.771 4.350 0.000 0.000 0.346 237 T C -0.978 173.523 174.700 -0.331 0.000 1.140 237 T CA -0.474 61.452 62.100 -0.292 0.000 1.040 237 T CB -0.098 68.672 68.868 -0.162 0.000 1.046 237 T HN 0.277 nan 8.240 nan 0.000 0.494 238 Y N 2.111 122.416 120.300 0.008 0.000 2.354 238 Y HA 0.333 4.883 4.550 0.000 0.000 0.322 238 Y C -1.317 174.591 175.900 0.012 0.000 1.253 238 Y CA -2.507 55.606 58.100 0.022 0.000 1.272 238 Y CB 0.010 38.497 38.460 0.044 0.000 1.255 238 Y HN 0.350 nan 8.280 nan 0.000 0.500 239 P HA -0.176 nan 4.420 nan 0.000 0.215 239 P C 0.866 178.220 177.300 0.089 0.000 1.157 239 P CA 2.035 65.195 63.100 0.100 0.000 0.874 239 P CB 0.188 31.943 31.700 0.092 0.000 0.790 240 S N -1.593 114.171 115.700 0.107 0.000 2.593 240 S HA 0.381 4.851 4.470 0.000 0.000 0.217 240 S C 0.984 175.611 174.600 0.045 0.000 0.966 240 S CA 0.502 58.743 58.200 0.069 0.000 0.914 240 S CB -0.530 62.709 63.200 0.066 0.000 0.776 240 S HN 0.480 nan 8.310 nan 0.000 0.523 241 G N 0.929 109.784 108.800 0.092 0.000 2.710 241 G HA2 -0.155 3.805 3.960 0.000 0.000 0.668 241 G HA3 -0.155 3.805 3.960 0.000 0.000 0.668 241 G C -0.584 174.378 174.900 0.104 0.000 1.320 241 G CA -0.744 44.394 45.100 0.063 0.000 0.860 241 G HN 0.220 nan 8.290 nan 0.000 0.538 242 T N 0.103 114.702 114.554 0.075 0.000 2.795 242 T HA 0.592 4.942 4.350 0.000 0.000 0.282 242 T C -0.081 174.661 174.700 0.071 0.000 0.980 242 T CA 0.052 62.250 62.100 0.164 0.000 1.012 242 T CB 1.235 70.261 68.868 0.264 0.000 0.936 242 T HN 0.887 nan 8.240 nan 0.000 0.457 243 c N 2.513 121.118 118.600 0.009 0.000 2.634 243 c HA 0.893 5.463 4.570 0.000 0.000 0.313 243 c C 0.553 174.726 174.090 0.139 0.000 1.198 243 c CA -0.897 55.272 56.329 -0.268 0.000 1.605 243 c CB 0.988 42.837 42.510 -1.102 0.000 2.196 243 c HN 1.045 nan 8.230 nan 0.000 0.486 244 A N 1.821 124.649 122.820 0.014 0.000 2.312 244 A HA 0.911 5.231 4.320 0.000 0.000 0.328 244 A C -1.073 176.752 177.584 0.403 0.000 1.158 244 A CA -0.243 51.780 52.037 -0.023 0.000 0.821 244 A CB 0.595 19.326 19.000 -0.448 0.000 1.170 244 A HN 1.126 nan 8.150 nan 0.000 0.490 245 Y N -0.351 120.105 120.300 0.260 0.000 2.588 245 Y HA 0.728 5.278 4.550 0.000 0.000 0.343 245 Y C -1.067 174.899 175.900 0.109 0.000 1.065 245 Y CA -2.057 56.175 58.100 0.220 0.000 1.038 245 Y CB 0.986 39.419 38.460 -0.045 0.000 1.297 245 Y HN 0.664 nan 8.280 nan 0.000 0.467 246 I N 2.837 123.665 120.570 0.430 0.000 2.354 246 I HA 0.539 4.710 4.170 0.000 0.000 0.292 246 I C -0.916 175.397 176.117 0.327 0.000 0.989 246 I CA -0.281 61.181 61.300 0.271 0.000 1.188 246 I CB 1.171 39.219 38.000 0.080 0.000 1.342 246 I HN 0.892 nan 8.210 nan 0.000 0.457 247 Q N 5.889 125.875 119.800 0.310 0.000 2.522 247 Q HA 0.424 4.764 4.340 0.000 0.000 0.285 247 Q C -0.381 175.723 176.000 0.174 0.000 0.982 247 Q CA -0.696 55.208 55.803 0.167 0.000 0.805 247 Q CB 1.533 30.285 28.738 0.023 0.000 1.457 247 Q HN 0.715 nan 8.270 nan 0.000 0.394 248 R N 0.338 120.876 120.500 0.063 0.000 4.024 248 R HA -0.269 4.071 4.340 0.000 0.000 0.391 248 R C 0.735 177.075 176.300 0.068 0.000 1.157 248 R CA 1.530 57.670 56.100 0.066 0.000 1.215 248 R CB -2.169 28.217 30.300 0.144 0.000 1.738 248 R HN 1.345 nan 8.270 nan 0.000 0.566 249 G N -1.468 107.367 108.800 0.057 0.000 2.175 249 G HA2 -0.203 3.757 3.960 0.000 0.000 0.244 249 G HA3 -0.203 3.757 3.960 0.000 0.000 0.244 249 G C 0.201 175.117 174.900 0.027 0.000 0.982 249 G CA 0.587 45.695 45.100 0.013 0.000 0.641 249 G HN 1.023 nan 8.290 nan 0.000 0.527 250 A N -0.923 121.959 122.820 0.103 0.000 2.344 250 A HA 0.930 5.251 4.320 0.000 0.000 0.307 250 A C -0.175 177.414 177.584 0.008 0.000 1.151 250 A CA -0.122 51.916 52.037 0.001 0.000 0.842 250 A CB 1.925 20.872 19.000 -0.089 0.000 1.350 250 A HN 1.138 nan 8.150 nan 0.000 0.459 251 V N 0.342 120.084 119.914 -0.287 0.000 2.547 251 V HA 0.549 4.670 4.120 0.000 0.000 0.299 251 V C -1.339 174.473 176.094 -0.470 0.000 1.040 251 V CA -0.205 61.907 62.300 -0.315 0.000 0.913 251 V CB 0.965 32.399 31.823 -0.649 0.000 0.992 251 V HN 0.703 nan 8.190 nan 0.000 0.449 252 Y N 1.514 121.507 120.300 -0.511 0.000 2.477 252 Y HA 0.753 5.303 4.550 0.000 0.000 0.347 252 Y C 0.359 175.920 175.900 -0.565 0.000 0.981 252 Y CA -0.918 56.860 58.100 -0.536 0.000 1.033 252 Y CB 1.800 39.881 38.460 -0.632 0.000 1.245 252 Y HN 0.738 nan 8.280 nan 0.000 0.455 253 A N 1.724 124.490 122.820 -0.090 0.000 2.304 253 A HA 0.771 5.091 4.320 0.000 0.000 0.271 253 A C -0.516 177.150 177.584 0.136 0.000 1.091 253 A CA -0.132 51.956 52.037 0.086 0.000 0.812 253 A CB 1.024 20.234 19.000 0.349 0.000 1.056 253 A HN 0.774 nan 8.150 nan 0.000 0.489 254 E N 0.459 120.799 120.200 0.232 0.000 2.393 254 E HA 0.137 4.487 4.350 0.000 0.000 0.282 254 E C -0.973 175.641 176.600 0.024 0.000 1.096 254 E CA -0.607 55.894 56.400 0.169 0.000 0.866 254 E CB 0.621 30.491 29.700 0.283 0.000 1.232 254 E HN 0.658 nan 8.360 nan 0.000 0.431 255 N N 1.751 120.129 118.700 -0.537 0.000 2.294 255 N HA -0.070 4.670 4.740 0.000 0.000 0.248 255 N C 0.339 175.825 175.510 -0.040 0.000 1.242 255 N CA 0.626 53.270 53.050 -0.677 0.000 0.848 255 N CB 0.407 38.373 38.487 -0.868 0.000 1.084 255 N HN 0.604 nan 8.380 nan 0.000 0.457 256 c N 2.562 121.134 118.600 -0.046 0.000 2.626 256 c HA 0.086 4.657 4.570 0.000 0.000 0.266 256 c C 1.969 176.122 174.090 0.104 0.000 1.317 256 c CA -0.393 55.904 56.329 -0.053 0.000 1.716 256 c CB -1.608 40.800 42.510 -0.169 0.000 1.819 256 c HN 0.787 nan 8.230 nan 0.000 0.578 257 I N -1.942 118.698 120.570 0.117 0.000 3.793 257 I HA 0.220 4.391 4.170 0.000 0.000 0.315 257 I C 0.416 176.647 176.117 0.189 0.000 1.275 257 I CA 0.583 61.968 61.300 0.141 0.000 1.214 257 I CB -0.722 37.335 38.000 0.095 0.000 1.018 257 I HN 0.028 nan 8.210 nan 0.000 0.439 258 L N 2.616 123.997 121.223 0.264 0.000 2.319 258 L HA 0.538 4.878 4.340 0.000 0.000 0.280 258 L C 0.748 177.798 176.870 0.300 0.000 1.099 258 L CA -0.667 54.308 54.840 0.225 0.000 0.828 258 L CB 0.754 42.917 42.059 0.173 0.000 1.150 258 L HN 0.286 nan 8.230 nan 0.000 0.442 259 A N 3.710 126.607 122.820 0.128 0.000 2.492 259 A HA 0.611 4.931 4.320 0.000 0.000 0.254 259 A C 0.189 177.685 177.584 -0.147 0.000 1.091 259 A CA 0.187 52.251 52.037 0.046 0.000 0.768 259 A CB 0.239 19.192 19.000 -0.077 0.000 1.028 259 A HN 0.866 nan 8.150 nan 0.000 0.498 260 A N 2.172 124.862 122.820 -0.217 0.000 2.593 260 A HA 0.781 5.101 4.320 0.000 0.000 0.290 260 A C -0.656 176.630 177.584 -0.498 0.000 1.126 260 A CA -0.682 51.030 52.037 -0.543 0.000 0.695 260 A CB 0.462 18.809 19.000 -1.089 0.000 1.290 260 A HN 0.637 nan 8.150 nan 0.000 0.414 261 F N 1.076 120.684 119.950 -0.570 0.000 2.373 261 F HA 0.560 5.088 4.527 0.000 0.000 0.302 261 F C 1.429 177.153 175.800 -0.126 0.000 1.247 261 F CA 1.226 58.961 58.000 -0.441 0.000 1.169 261 F CB 1.115 39.589 39.000 -0.877 0.000 1.309 261 F HN 0.750 nan 8.300 nan 0.000 0.537 262 S N -0.525 115.390 115.700 0.359 0.000 2.656 262 S HA 0.796 5.266 4.470 0.000 0.000 0.273 262 S C -1.251 173.581 174.600 0.387 0.000 1.168 262 S CA -0.973 57.486 58.200 0.431 0.000 0.817 262 S CB 1.864 65.271 63.200 0.345 0.000 1.146 262 S HN 0.410 nan 8.310 nan 0.000 0.475 263 I N 0.587 121.293 120.570 0.226 0.000 2.512 263 I HA 0.419 4.589 4.170 0.000 0.000 0.287 263 I C -1.038 175.075 176.117 -0.007 0.000 1.069 263 I CA -0.555 60.736 61.300 -0.015 0.000 1.056 263 I CB 1.803 39.721 38.000 -0.137 0.000 1.229 263 I HN 0.674 nan 8.210 nan 0.000 0.429 264 c N 4.740 123.279 118.600 -0.102 0.000 2.358 264 c HA 0.666 5.236 4.570 0.000 0.000 0.342 264 c C -0.063 174.044 174.090 0.028 0.000 1.234 264 c CA -0.446 55.868 56.329 -0.024 0.000 1.969 264 c CB 1.128 43.619 42.510 -0.032 0.000 2.346 264 c HN 0.809 nan 8.230 nan 0.000 0.525 265 Q N 2.314 122.168 119.800 0.091 0.000 2.421 265 Q HA 0.830 5.170 4.340 0.000 0.000 0.280 265 Q C -1.611 174.413 176.000 0.040 0.000 1.085 265 Q CA -0.753 55.051 55.803 0.001 0.000 0.807 265 Q CB 2.058 30.680 28.738 -0.193 0.000 1.405 265 Q HN 0.847 nan 8.270 nan 0.000 0.419 266 K N 0.694 121.074 120.400 -0.033 0.000 2.575 266 K HA 0.470 4.791 4.320 0.000 0.000 0.279 266 K C -1.169 175.352 176.600 -0.131 0.000 0.969 266 K CA -1.135 55.103 56.287 -0.081 0.000 0.868 266 K CB 1.946 34.374 32.500 -0.120 0.000 1.457 266 K HN 0.492 nan 8.250 nan 0.000 0.426 267 K N 0.635 120.968 120.400 -0.112 0.000 2.380 267 K HA 0.258 4.578 4.320 0.000 0.000 0.267 267 K C 0.100 176.629 176.600 -0.118 0.000 0.990 267 K CA -0.043 56.187 56.287 -0.097 0.000 0.946 267 K CB 0.809 33.264 32.500 -0.076 0.000 0.937 267 K HN 0.691 nan 8.250 nan 0.000 0.491 268 A N 1.872 124.642 122.820 -0.083 0.000 2.252 268 A HA 0.215 4.535 4.320 0.000 0.000 0.305 268 A C -0.279 177.206 177.584 -0.164 0.000 1.097 268 A CA -0.632 51.323 52.037 -0.137 0.000 0.849 268 A CB 0.546 19.501 19.000 -0.075 0.000 1.142 268 A HN 0.812 nan 8.150 nan 0.000 0.499 269 N N 0.574 119.127 118.700 -0.245 0.000 2.417 269 N HA 0.578 5.318 4.740 0.000 0.000 0.274 269 N C -1.202 174.168 175.510 -0.234 0.000 0.987 269 N CA -0.130 52.797 53.050 -0.205 0.000 0.912 269 N CB 0.659 39.024 38.487 -0.203 0.000 1.177 269 N HN 0.577 nan 8.380 nan 0.000 0.490 270 L N 0.000 121.136 121.223 -0.146 0.000 2.949 270 L HA 0.000 4.340 4.340 0.000 0.000 0.249 270 L CA 0.000 54.770 54.840 -0.116 0.000 0.813 270 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 270 L HN 0.000 nan 8.230 nan 0.000 0.502