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 1d0g_1_B DATA FIRST_RESID 119 DATA SEQUENCE PQRVAAHITG TRGXXXXXXX XXXXXEKALG RKINSWESSR SGHSFLSNLH DATA SEQUENCE LRNGELVIHE KGFYYIYSQT YFRFQEEIKE NTKNDKQMVQ YIYKYTSYPD DATA SEQUENCE PILLMKSARN SCWSKDAEYG LYSIYQGGIF ELKENDRIFV SVTNEHLIDM DATA SEQUENCE DHEASFFGAF LVG 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 119 P HA 0.000 nan 4.420 nan 0.000 0.216 119 P C 0.000 177.330 177.300 0.050 0.000 1.155 119 P CA 0.000 63.120 63.100 0.034 0.000 0.800 119 P CB 0.000 31.716 31.700 0.027 0.000 0.726 120 Q N 0.517 120.342 119.800 0.042 0.000 2.204 120 Q HA 0.237 4.576 4.340 -0.002 0.000 0.209 120 Q C 0.042 176.078 176.000 0.059 0.000 0.861 120 Q CA 0.216 56.049 55.803 0.051 0.000 0.971 120 Q CB 0.819 29.579 28.738 0.037 0.000 1.095 120 Q HN 0.376 nan 8.270 nan 0.000 0.486 121 R N -0.019 120.520 120.500 0.065 0.000 2.357 121 R HA 0.348 4.687 4.340 -0.002 0.000 0.296 121 R C -0.379 175.999 176.300 0.130 0.000 1.052 121 R CA -0.159 55.990 56.100 0.080 0.000 0.988 121 R CB 1.251 31.585 30.300 0.058 0.000 1.025 121 R HN -0.199 nan 8.270 nan 0.000 0.469 122 V N 2.366 122.371 119.914 0.152 0.000 2.284 122 V HA 0.743 4.861 4.120 -0.002 0.000 0.274 122 V C -0.283 175.980 176.094 0.281 0.000 1.023 122 V CA -0.497 61.923 62.300 0.200 0.000 0.808 122 V CB 0.737 32.672 31.823 0.187 0.000 1.035 122 V HN 0.948 nan 8.190 nan 0.000 0.445 123 A N 3.637 126.637 122.820 0.300 0.000 2.599 123 A HA 1.054 5.373 4.320 -0.002 0.000 0.290 123 A C -0.904 176.773 177.584 0.154 0.000 1.101 123 A CA -0.153 52.100 52.037 0.360 0.000 0.674 123 A CB 2.018 21.312 19.000 0.491 0.000 1.277 123 A HN 1.749 nan 8.150 nan 0.000 0.419 124 A N 0.041 122.798 122.820 -0.106 0.000 2.589 124 A HA 0.737 5.056 4.320 -0.002 0.000 0.296 124 A C -1.411 175.816 177.584 -0.595 0.000 1.062 124 A CA -0.148 51.501 52.037 -0.647 0.000 0.686 124 A CB 1.143 19.862 19.000 -0.468 0.000 1.282 124 A HN 2.038 nan 8.150 nan 0.000 0.404 125 H N 1.259 119.737 119.070 -0.987 0.000 3.108 125 H HA 0.643 5.198 4.556 -0.002 0.000 0.329 125 H C -0.951 174.158 175.328 -0.365 0.000 0.978 125 H CA -0.396 55.373 56.048 -0.464 0.000 1.413 125 H CB 0.760 30.448 29.762 -0.124 0.000 1.670 125 H HN 0.839 nan 8.280 nan 0.000 0.512 126 I N 2.311 122.557 120.570 -0.542 0.000 2.603 126 I HA 0.761 4.930 4.170 -0.002 0.000 0.300 126 I C -0.621 175.382 176.117 -0.189 0.000 1.017 126 I CA -0.804 60.308 61.300 -0.315 0.000 1.098 126 I CB 2.333 40.148 38.000 -0.308 0.000 1.279 126 I HN 0.607 nan 8.210 nan 0.000 0.437 127 T N 1.157 115.830 114.554 0.198 0.000 2.887 127 T HA 0.874 5.222 4.350 -0.002 0.000 0.292 127 T C -0.056 175.005 174.700 0.602 0.000 1.087 127 T CA -0.445 61.953 62.100 0.496 0.000 1.009 127 T CB 1.655 70.778 68.868 0.425 0.000 1.203 127 T HN 0.993 nan 8.240 nan 0.000 0.518 128 G N -0.920 108.186 108.800 0.510 0.000 3.257 128 G HA2 0.733 4.692 3.960 -0.002 0.000 0.205 128 G HA3 0.733 4.692 3.960 -0.002 0.000 0.205 128 G C -0.945 174.050 174.900 0.158 0.000 1.234 128 G CA -0.549 44.699 45.100 0.246 0.000 0.918 128 G HN 1.023 nan 8.290 nan 0.000 0.602 129 T N -1.057 113.530 114.554 0.056 0.000 2.886 129 T HA 0.454 4.803 4.350 -0.002 0.000 0.330 129 T C -0.708 173.977 174.700 -0.025 0.000 1.488 129 T CA -0.657 61.468 62.100 0.042 0.000 1.054 129 T CB 1.153 70.053 68.868 0.054 0.000 1.348 129 T HN 0.907 nan 8.240 nan 0.000 0.489 130 R N 2.271 122.754 120.500 -0.027 0.000 2.585 130 R HA 0.498 4.837 4.340 -0.002 0.000 0.275 130 R C 0.722 176.989 176.300 -0.056 0.000 1.018 130 R CA -0.024 56.042 56.100 -0.057 0.000 1.072 130 R CB -0.155 30.122 30.300 -0.038 0.000 0.953 130 R HN 0.615 nan 8.270 nan 0.000 0.419 145 K N 1.288 121.642 120.400 -0.077 0.000 2.358 145 K HA 0.391 4.710 4.320 -0.002 0.000 0.197 145 K C -0.386 176.105 176.600 -0.181 0.000 1.025 145 K CA 0.403 56.636 56.287 -0.089 0.000 1.104 145 K CB 1.029 33.503 32.500 -0.044 0.000 0.855 145 K HN 0.289 nan 8.250 nan 0.000 0.531 146 A N 0.496 123.154 122.820 -0.271 0.000 2.337 146 A HA 0.555 4.873 4.320 -0.002 0.000 0.331 146 A C -0.758 176.669 177.584 -0.261 0.000 1.137 146 A CA -0.793 50.954 52.037 -0.483 0.000 0.807 146 A CB 0.581 19.036 19.000 -0.908 0.000 1.250 146 A HN 0.223 nan 8.150 nan 0.000 0.468 147 L N 1.737 122.797 121.223 -0.272 0.000 2.452 147 L HA 0.484 4.823 4.340 -0.002 0.000 0.267 147 L C 1.395 178.137 176.870 -0.213 0.000 1.188 147 L CA 1.060 55.693 54.840 -0.344 0.000 0.821 147 L CB 0.048 41.656 42.059 -0.753 0.000 1.102 147 L HN 1.313 nan 8.230 nan 0.000 0.470 148 G N 2.342 111.137 108.800 -0.009 0.000 2.645 148 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.246 148 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.246 148 G C -0.482 174.475 174.900 0.095 0.000 1.322 148 G CA -0.372 44.819 45.100 0.151 0.000 0.898 148 G HN 0.649 nan 8.290 nan 0.000 0.573 149 R N -0.270 120.303 120.500 0.123 0.000 2.621 149 R HA 0.518 4.857 4.340 -0.002 0.000 0.292 149 R C 0.107 176.457 176.300 0.084 0.000 0.969 149 R CA -0.840 55.300 56.100 0.067 0.000 0.887 149 R CB 1.980 32.302 30.300 0.037 0.000 1.180 149 R HN 0.660 nan 8.270 nan 0.000 0.450 150 K N 3.517 123.945 120.400 0.048 0.000 2.379 150 K HA 0.154 4.473 4.320 -0.002 0.000 0.284 150 K C -0.356 176.229 176.600 -0.025 0.000 1.044 150 K CA -0.108 56.213 56.287 0.055 0.000 0.974 150 K CB 0.492 32.926 32.500 -0.110 0.000 0.962 150 K HN 0.507 nan 8.250 nan 0.000 0.474 151 I N 4.990 125.541 120.570 -0.032 0.000 2.452 151 I HA -0.022 4.147 4.170 -0.002 0.000 0.287 151 I C 0.557 176.519 176.117 -0.258 0.000 1.079 151 I CA -0.234 60.916 61.300 -0.251 0.000 1.387 151 I CB 0.557 38.282 38.000 -0.459 0.000 1.404 151 I HN 0.776 nan 8.210 nan 0.000 0.522 152 N N 2.247 120.788 118.700 -0.265 0.000 2.160 152 N HA -0.065 4.674 4.740 -0.002 0.000 0.226 152 N C 0.583 176.008 175.510 -0.141 0.000 1.256 152 N CA -0.264 52.706 53.050 -0.134 0.000 0.890 152 N CB 0.186 38.631 38.487 -0.070 0.000 1.116 152 N HN 0.451 nan 8.380 nan 0.000 0.517 153 S N -1.223 114.301 115.700 -0.293 0.000 2.710 153 S HA 0.205 4.674 4.470 -0.002 0.000 0.224 153 S C -0.071 174.473 174.600 -0.094 0.000 0.948 153 S CA -0.942 57.150 58.200 -0.181 0.000 0.949 153 S CB -0.877 62.205 63.200 -0.197 0.000 0.778 153 S HN 0.312 nan 8.310 nan 0.000 0.498 154 W N 2.678 124.011 121.300 0.056 0.000 2.093 154 W HA 0.475 5.134 4.660 -0.002 0.000 0.352 154 W C 0.780 177.332 176.519 0.055 0.000 1.294 154 W CA -0.691 56.697 57.345 0.071 0.000 1.290 154 W CB 0.360 29.883 29.460 0.105 0.000 1.149 154 W HN 0.401 nan 8.180 nan 0.000 0.606 155 E N -0.607 119.790 120.200 0.329 0.000 2.401 155 E HA 0.397 4.746 4.350 -0.002 0.000 0.280 155 E C -1.694 174.989 176.600 0.137 0.000 1.039 155 E CA -1.158 55.353 56.400 0.185 0.000 0.814 155 E CB 1.553 31.334 29.700 0.135 0.000 1.275 155 E HN 0.116 nan 8.360 nan 0.000 0.448 156 S N 1.121 116.879 115.700 0.098 0.000 2.420 156 S HA 0.560 5.029 4.470 -0.002 0.000 0.313 156 S C -1.137 173.512 174.600 0.080 0.000 1.079 156 S CA 0.119 58.367 58.200 0.080 0.000 1.104 156 S CB 0.222 63.461 63.200 0.066 0.000 0.969 156 S HN 0.707 nan 8.310 nan 0.000 0.471 157 S N 5.079 120.827 115.700 0.080 0.000 2.548 157 S HA 0.422 4.891 4.470 -0.002 0.000 0.278 157 S C 0.514 175.141 174.600 0.045 0.000 1.150 157 S CA -0.970 57.262 58.200 0.055 0.000 0.907 157 S CB 1.171 64.389 63.200 0.031 0.000 1.108 157 S HN 0.639 nan 8.310 nan 0.000 0.459 158 R N 2.034 122.559 120.500 0.043 0.000 2.189 158 R HA 0.101 4.440 4.340 -0.002 0.000 0.218 158 R C 1.798 178.077 176.300 -0.034 0.000 1.074 158 R CA 1.239 57.369 56.100 0.049 0.000 0.991 158 R CB -1.672 28.661 30.300 0.055 0.000 0.883 158 R HN 0.626 nan 8.270 nan 0.000 0.457 159 S N 0.443 116.089 115.700 -0.091 0.000 2.489 159 S HA 0.055 4.523 4.470 -0.002 0.000 0.228 159 S C 1.380 175.709 174.600 -0.451 0.000 0.995 159 S CA 0.747 58.835 58.200 -0.186 0.000 0.934 159 S CB -0.085 63.055 63.200 -0.101 0.000 0.771 159 S HN 0.594 nan 8.310 nan 0.000 0.522 160 G N -0.850 107.694 108.800 -0.426 0.000 3.690 160 G HA2 0.296 4.255 3.960 -0.002 0.000 0.283 160 G HA3 0.296 4.255 3.960 -0.002 0.000 0.283 160 G C -0.178 174.475 174.900 -0.413 0.000 1.057 160 G CA -0.432 44.222 45.100 -0.742 0.000 0.821 160 G HN 0.701 nan 8.290 nan 0.000 0.526 161 H N 0.209 119.219 119.070 -0.099 0.000 2.741 161 H HA -0.211 4.344 4.556 -0.002 0.000 0.305 161 H C 0.446 175.913 175.328 0.232 0.000 1.169 161 H CA 0.272 56.365 56.048 0.075 0.000 1.144 161 H CB -1.816 28.008 29.762 0.103 0.000 1.397 161 H HN 0.510 nan 8.280 nan 0.000 0.409 162 S N 0.343 116.220 115.700 0.296 0.000 2.532 162 S HA 0.797 5.266 4.470 -0.002 0.000 0.301 162 S C -0.418 174.360 174.600 0.297 0.000 1.083 162 S CA -0.663 57.713 58.200 0.294 0.000 1.025 162 S CB 2.673 65.968 63.200 0.159 0.000 1.056 162 S HN 0.440 nan 8.310 nan 0.000 0.494 163 F N -0.733 119.282 119.950 0.108 0.000 2.686 163 F HA 0.826 5.352 4.527 -0.002 0.000 0.311 163 F C -2.328 173.502 175.800 0.050 0.000 1.128 163 F CA -1.543 56.499 58.000 0.069 0.000 0.946 163 F CB 0.957 39.993 39.000 0.060 0.000 1.336 163 F HN 0.557 nan 8.300 nan 0.000 0.457 164 L N 1.986 123.237 121.223 0.047 0.000 2.410 164 L HA 0.647 4.985 4.340 -0.002 0.000 0.270 164 L C -0.752 176.227 176.870 0.182 0.000 0.983 164 L CA -0.753 54.061 54.840 -0.043 0.000 0.822 164 L CB 2.201 44.252 42.059 -0.015 0.000 1.285 164 L HN 0.834 nan 8.230 nan 0.000 0.409 165 S N 3.284 119.090 115.700 0.177 0.000 2.620 165 S HA 0.383 4.852 4.470 -0.002 0.000 0.244 165 S C -0.153 174.528 174.600 0.135 0.000 1.192 165 S CA -0.444 57.887 58.200 0.218 0.000 1.148 165 S CB 0.068 63.466 63.200 0.331 0.000 1.106 165 S HN 0.764 nan 8.310 nan 0.000 0.474 166 N N 1.629 120.397 118.700 0.115 0.000 2.869 166 N HA -0.135 4.604 4.740 -0.002 0.000 0.249 166 N C -1.337 174.027 175.510 -0.244 0.000 1.104 166 N CA 0.887 54.006 53.050 0.114 0.000 0.760 166 N CB -1.197 37.387 38.487 0.162 0.000 1.108 166 N HN 0.513 nan 8.380 nan 0.000 0.555 167 L N -0.040 120.952 121.223 -0.385 0.000 2.540 167 L HA 0.497 4.835 4.340 -0.002 0.000 0.256 167 L C 0.131 176.843 176.870 -0.263 0.000 1.001 167 L CA -0.749 53.700 54.840 -0.652 0.000 0.843 167 L CB 1.784 43.622 42.059 -0.368 0.000 1.436 167 L HN 0.231 nan 8.230 nan 0.000 0.410 168 H N 0.205 119.142 119.070 -0.222 0.000 2.949 168 H HA 0.724 5.279 4.556 -0.002 0.000 0.356 168 H C -1.829 173.483 175.328 -0.028 0.000 1.212 168 H CA -1.010 55.024 56.048 -0.024 0.000 1.136 168 H CB 2.026 31.862 29.762 0.124 0.000 1.869 168 H HN 0.457 nan 8.280 nan 0.000 0.556 169 L N 1.312 122.597 121.223 0.104 0.000 2.317 169 L HA 0.572 4.911 4.340 -0.002 0.000 0.281 169 L C -0.564 176.405 176.870 0.165 0.000 1.024 169 L CA -0.330 54.546 54.840 0.059 0.000 0.810 169 L CB 1.152 43.257 42.059 0.078 0.000 1.240 169 L HN 0.774 nan 8.230 nan 0.000 0.427 170 R N 3.054 123.620 120.500 0.110 0.000 2.542 170 R HA 0.362 4.701 4.340 -0.002 0.000 0.284 170 R C -0.717 175.632 176.300 0.081 0.000 1.167 170 R CA -0.363 55.810 56.100 0.121 0.000 1.000 170 R CB 0.344 30.738 30.300 0.157 0.000 1.229 170 R HN 0.740 nan 8.270 nan 0.000 0.416 171 N N 2.940 121.680 118.700 0.067 0.000 2.725 171 N HA -0.238 4.501 4.740 -0.002 0.000 0.251 171 N C 0.469 176.013 175.510 0.057 0.000 1.031 171 N CA 0.924 53.994 53.050 0.033 0.000 0.720 171 N CB -0.666 37.814 38.487 -0.013 0.000 0.930 171 N HN 1.067 nan 8.380 nan 0.000 0.543 172 G N -0.992 107.891 108.800 0.140 0.000 2.168 172 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.263 172 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.263 172 G C -0.228 174.894 174.900 0.370 0.000 0.977 172 G CA 0.893 46.160 45.100 0.279 0.000 0.659 172 G HN 0.627 nan 8.290 nan 0.000 0.533 173 E N -0.594 119.749 120.200 0.239 0.000 2.195 173 E HA 0.635 4.983 4.350 -0.002 0.000 0.271 173 E C 0.007 176.677 176.600 0.116 0.000 0.923 173 E CA -0.931 55.632 56.400 0.271 0.000 0.790 173 E CB 1.788 31.619 29.700 0.217 0.000 1.155 173 E HN 0.197 nan 8.360 nan 0.000 0.402 174 L N 2.716 123.974 121.223 0.059 0.000 2.281 174 L HA 0.245 4.584 4.340 -0.002 0.000 0.285 174 L C -0.669 176.070 176.870 -0.219 0.000 1.074 174 L CA -0.732 53.986 54.840 -0.203 0.000 0.817 174 L CB 0.916 42.713 42.059 -0.437 0.000 1.168 174 L HN 0.272 nan 8.230 nan 0.000 0.434 175 V N 5.121 124.811 119.914 -0.372 0.000 2.370 175 V HA 0.275 4.394 4.120 -0.002 0.000 0.279 175 V C 0.471 176.389 176.094 -0.294 0.000 1.029 175 V CA -0.710 61.377 62.300 -0.356 0.000 0.870 175 V CB 1.389 32.828 31.823 -0.640 0.000 0.984 175 V HN 0.406 nan 8.190 nan 0.000 0.451 176 I N 4.707 125.178 120.570 -0.166 0.000 2.588 176 I HA 0.202 4.371 4.170 -0.002 0.000 0.283 176 I C 1.213 177.426 176.117 0.159 0.000 1.119 176 I CA 0.524 61.743 61.300 -0.135 0.000 1.419 176 I CB 0.130 38.030 38.000 -0.166 0.000 1.394 176 I HN 0.755 nan 8.210 nan 0.000 0.562 177 H N 2.934 122.038 119.070 0.056 0.000 2.460 177 H HA 0.240 4.795 4.556 -0.002 0.000 0.297 177 H C 0.127 175.520 175.328 0.108 0.000 1.023 177 H CA -0.072 56.034 56.048 0.097 0.000 1.321 177 H CB 0.985 30.815 29.762 0.114 0.000 1.455 177 H HN 0.522 nan 8.280 nan 0.000 0.539 178 E N 2.556 122.928 120.200 0.286 0.000 2.151 178 E HA 0.105 4.453 4.350 -0.002 0.000 0.275 178 E C -0.680 176.075 176.600 0.259 0.000 0.936 178 E CA -0.509 56.025 56.400 0.223 0.000 0.777 178 E CB 1.903 31.719 29.700 0.193 0.000 1.108 178 E HN 0.336 nan 8.360 nan 0.000 0.401 179 K N 1.572 122.071 120.400 0.165 0.000 2.258 179 K HA 0.569 4.888 4.320 -0.002 0.000 0.264 179 K C 0.262 176.910 176.600 0.079 0.000 1.007 179 K CA -0.237 56.144 56.287 0.157 0.000 0.941 179 K CB 0.969 33.515 32.500 0.078 0.000 0.966 179 K HN 0.557 nan 8.250 nan 0.000 0.480 180 G N 1.170 110.012 108.800 0.070 0.000 2.345 180 G HA2 0.187 4.146 3.960 -0.002 0.000 0.285 180 G HA3 0.187 4.146 3.960 -0.002 0.000 0.285 180 G C -1.759 173.084 174.900 -0.094 0.000 1.297 180 G CA -1.086 43.893 45.100 -0.202 0.000 0.875 180 G HN 0.360 nan 8.290 nan 0.000 0.506 181 F N 0.811 120.720 119.950 -0.069 0.000 2.420 181 F HA 0.674 5.200 4.527 -0.002 0.000 0.352 181 F C -0.194 175.516 175.800 -0.151 0.000 1.108 181 F CA -0.787 57.200 58.000 -0.023 0.000 1.162 181 F CB 0.853 39.833 39.000 -0.034 0.000 1.118 181 F HN 0.271 nan 8.300 nan 0.000 0.510 182 Y N 2.322 122.754 120.300 0.220 0.000 2.376 182 Y HA 0.282 4.831 4.550 -0.002 0.000 0.340 182 Y C -0.606 175.301 175.900 0.011 0.000 0.965 182 Y CA -1.288 56.863 58.100 0.085 0.000 1.078 182 Y CB 1.333 39.822 38.460 0.048 0.000 1.193 182 Y HN 0.502 nan 8.280 nan 0.000 0.452 183 Y N 4.973 125.169 120.300 -0.173 0.000 2.452 183 Y HA 0.524 5.073 4.550 -0.002 0.000 0.348 183 Y C -0.768 175.044 175.900 -0.146 0.000 0.985 183 Y CA -0.603 57.337 58.100 -0.268 0.000 1.214 183 Y CB 0.052 38.094 38.460 -0.696 0.000 1.136 183 Y HN 0.479 nan 8.280 nan 0.000 0.523 184 I N 8.319 128.671 120.570 -0.365 0.000 2.460 184 I HA 0.335 4.503 4.170 -0.002 0.000 0.298 184 I C -1.021 174.926 176.117 -0.283 0.000 0.989 184 I CA -0.996 60.169 61.300 -0.224 0.000 1.173 184 I CB 1.177 39.120 38.000 -0.094 0.000 1.338 184 I HN 0.645 nan 8.210 nan 0.000 0.456 185 Y N 2.890 123.114 120.300 -0.128 0.000 2.625 185 Y HA 0.806 5.355 4.550 -0.002 0.000 0.338 185 Y C -0.893 175.030 175.900 0.038 0.000 1.123 185 Y CA -1.175 56.856 58.100 -0.115 0.000 1.046 185 Y CB 1.728 40.252 38.460 0.107 0.000 1.299 185 Y HN 0.429 nan 8.280 nan 0.000 0.464 186 S N 1.133 116.801 115.700 -0.053 0.000 2.543 186 S HA 0.384 4.853 4.470 -0.002 0.000 0.273 186 S C -2.064 172.430 174.600 -0.177 0.000 1.152 186 S CA -0.639 57.529 58.200 -0.053 0.000 0.910 186 S CB 1.735 64.849 63.200 -0.142 0.000 1.105 186 S HN 0.875 nan 8.310 nan 0.000 0.465 187 Q N 2.268 121.920 119.800 -0.246 0.000 2.325 187 Q HA 0.623 4.962 4.340 -0.002 0.000 0.270 187 Q C -1.191 174.681 176.000 -0.213 0.000 1.020 187 Q CA -0.551 55.068 55.803 -0.306 0.000 0.785 187 Q CB 1.404 29.737 28.738 -0.676 0.000 1.259 187 Q HN 0.711 nan 8.270 nan 0.000 0.452 188 T N 1.257 115.771 114.554 -0.066 0.000 2.815 188 T HA 0.257 4.606 4.350 -0.002 0.000 0.289 188 T C -1.015 173.683 174.700 -0.004 0.000 1.000 188 T CA -0.582 61.471 62.100 -0.077 0.000 0.958 188 T CB 0.654 69.431 68.868 -0.152 0.000 0.944 188 T HN 0.478 nan 8.240 nan 0.000 0.442 189 Y N 4.378 124.575 120.300 -0.171 0.000 2.556 189 Y HA 0.495 5.044 4.550 -0.002 0.000 0.352 189 Y C -1.149 174.676 175.900 -0.124 0.000 1.006 189 Y CA -2.454 55.602 58.100 -0.073 0.000 1.277 189 Y CB -0.474 37.967 38.460 -0.032 0.000 1.136 189 Y HN 0.643 nan 8.280 nan 0.000 0.523 190 F N 6.169 126.212 119.950 0.156 0.000 2.420 190 F HA 0.493 5.019 4.527 -0.002 0.000 0.352 190 F C 0.487 176.206 175.800 -0.135 0.000 1.108 190 F CA -0.101 57.920 58.000 0.036 0.000 1.162 190 F CB 0.881 39.982 39.000 0.168 0.000 1.118 190 F HN 0.356 nan 8.300 nan 0.000 0.510 191 R N 5.249 125.705 120.500 -0.073 0.000 2.508 191 R HA 0.535 4.873 4.340 -0.002 0.000 0.283 191 R C -2.117 174.185 176.300 0.002 0.000 1.120 191 R CA -0.583 55.353 56.100 -0.272 0.000 0.958 191 R CB 1.144 30.985 30.300 -0.764 0.000 1.215 191 R HN 0.603 nan 8.270 nan 0.000 0.427 192 F N 0.461 120.411 119.950 -0.000 0.000 2.619 192 F HA 0.395 4.921 4.527 -0.002 0.000 0.308 192 F C -1.190 174.658 175.800 0.079 0.000 1.097 192 F CA -0.956 57.057 58.000 0.022 0.000 0.953 192 F CB 2.065 41.083 39.000 0.031 0.000 1.287 192 F HN 0.416 nan 8.300 nan 0.000 0.446 193 Q N 2.560 122.528 119.800 0.280 0.000 2.721 193 Q HA 0.217 4.556 4.340 -0.002 0.000 0.257 193 Q C -0.644 175.528 176.000 0.286 0.000 1.070 193 Q CA -0.466 55.471 55.803 0.224 0.000 0.910 193 Q CB 0.731 29.533 28.738 0.107 0.000 1.163 193 Q HN 0.818 nan 8.270 nan 0.000 0.501 194 E N 0.637 121.108 120.200 0.451 0.000 2.374 194 E HA 0.229 4.578 4.350 -0.002 0.000 0.260 194 E C -0.877 175.830 176.600 0.178 0.000 1.101 194 E CA -0.428 56.147 56.400 0.293 0.000 0.907 194 E CB 0.954 30.825 29.700 0.284 0.000 1.014 194 E HN 0.132 nan 8.360 nan 0.000 0.427 195 E N 1.671 121.935 120.200 0.106 0.000 2.224 195 E HA 0.246 4.595 4.350 -0.002 0.000 0.265 195 E C -0.761 175.867 176.600 0.047 0.000 0.878 195 E CA -0.723 55.721 56.400 0.073 0.000 0.759 195 E CB 1.382 31.117 29.700 0.057 0.000 1.164 195 E HN 0.427 nan 8.360 nan 0.000 0.414 196 I N 2.930 123.525 120.570 0.043 0.000 2.849 196 I HA -0.080 4.089 4.170 -0.002 0.000 0.288 196 I C 0.343 176.470 176.117 0.016 0.000 1.156 196 I CA 0.479 61.795 61.300 0.026 0.000 1.394 196 I CB -0.893 37.126 38.000 0.032 0.000 1.462 196 I HN 0.424 nan 8.210 nan 0.000 0.587 197 K N 6.227 126.629 120.400 0.004 0.000 2.165 197 K HA 0.024 4.343 4.320 -0.002 0.000 0.270 197 K C 0.935 177.535 176.600 -0.000 0.000 1.091 197 K CA -0.099 56.188 56.287 -0.000 0.000 1.019 197 K CB 0.411 32.904 32.500 -0.011 0.000 1.101 197 K HN 0.417 nan 8.250 nan 0.000 0.397 198 E N 1.053 121.257 120.200 0.006 0.000 2.840 198 E HA -0.358 3.991 4.350 -0.002 0.000 0.222 198 E C 0.509 177.111 176.600 0.004 0.000 0.868 198 E CA 1.806 58.210 56.400 0.007 0.000 1.266 198 E CB -0.493 29.210 29.700 0.006 0.000 1.318 198 E HN 0.445 nan 8.360 nan 0.000 0.486 199 N N 1.550 120.250 118.700 0.001 0.000 3.193 199 N HA 0.060 4.798 4.740 -0.002 0.000 0.312 199 N C -1.442 174.065 175.510 -0.005 0.000 1.261 199 N CA 0.808 53.857 53.050 -0.001 0.000 1.208 199 N CB -0.509 37.977 38.487 -0.003 0.000 1.471 199 N HN 0.407 nan 8.380 nan 0.000 0.548 200 T N -2.117 112.435 114.554 -0.004 0.000 3.159 200 T HA 0.282 4.631 4.350 -0.002 0.000 0.343 200 T C -0.597 174.100 174.700 -0.006 0.000 1.364 200 T CA -1.052 61.042 62.100 -0.011 0.000 1.102 200 T CB 1.161 70.014 68.868 -0.024 0.000 1.263 200 T HN -0.016 nan 8.240 nan 0.000 0.477 201 K N 2.173 122.569 120.400 -0.006 0.000 2.295 201 K HA 0.303 4.622 4.320 -0.002 0.000 0.270 201 K C 0.594 177.172 176.600 -0.038 0.000 1.011 201 K CA -0.610 55.680 56.287 0.004 0.000 0.953 201 K CB 0.476 32.984 32.500 0.014 0.000 0.956 201 K HN 0.567 nan 8.250 nan 0.000 0.477 202 N N 1.841 120.509 118.700 -0.053 0.000 2.184 202 N HA -0.041 4.697 4.740 -0.002 0.000 0.206 202 N C -0.714 174.649 175.510 -0.244 0.000 1.151 202 N CA 0.143 53.120 53.050 -0.122 0.000 0.878 202 N CB 0.509 38.950 38.487 -0.078 0.000 1.014 202 N HN 0.655 nan 8.380 nan 0.000 0.512 203 D N 1.362 121.575 120.400 -0.311 0.000 2.450 203 D HA 0.032 4.671 4.640 -0.002 0.000 0.247 203 D C -0.221 175.808 176.300 -0.451 0.000 1.162 203 D CA 0.518 54.150 54.000 -0.613 0.000 0.879 203 D CB 1.098 41.366 40.800 -0.887 0.000 1.163 203 D HN -0.086 nan 8.370 nan 0.000 0.472 204 K N 2.086 122.184 120.400 -0.504 0.000 2.292 204 K HA 0.235 4.553 4.320 -0.002 0.000 0.257 204 K C -0.277 176.074 176.600 -0.415 0.000 0.940 204 K CA -0.656 55.379 56.287 -0.420 0.000 0.811 204 K CB 2.081 34.290 32.500 -0.485 0.000 1.120 204 K HN 0.368 nan 8.250 nan 0.000 0.428 205 Q N 3.379 122.988 119.800 -0.319 0.000 2.431 205 Q HA 0.293 4.632 4.340 -0.002 0.000 0.249 205 Q C -0.811 174.973 176.000 -0.360 0.000 1.025 205 Q CA -0.249 55.382 55.803 -0.287 0.000 0.835 205 Q CB 1.237 29.878 28.738 -0.162 0.000 1.207 205 Q HN 0.358 nan 8.270 nan 0.000 0.490 206 M N 3.054 122.326 119.600 -0.548 0.000 2.077 206 M HA 0.336 4.815 4.480 -0.002 0.000 0.348 206 M C -0.810 175.150 176.300 -0.566 0.000 1.252 206 M CA -0.427 54.322 55.300 -0.918 0.000 1.096 206 M CB 0.876 32.550 32.600 -1.544 0.000 1.568 206 M HN 0.196 nan 8.290 nan 0.000 0.456 207 V N 2.900 122.611 119.914 -0.338 0.000 2.656 207 V HA 0.429 4.548 4.120 -0.002 0.000 0.307 207 V C -0.554 175.396 176.094 -0.239 0.000 1.051 207 V CA -0.831 61.285 62.300 -0.307 0.000 0.893 207 V CB 1.946 33.520 31.823 -0.416 0.000 0.999 207 V HN 0.771 nan 8.190 nan 0.000 0.426 208 Q N 2.905 122.513 119.800 -0.321 0.000 2.333 208 Q HA 0.533 4.872 4.340 -0.002 0.000 0.265 208 Q C -2.088 173.646 176.000 -0.443 0.000 0.989 208 Q CA -0.560 55.108 55.803 -0.226 0.000 0.842 208 Q CB 1.592 30.289 28.738 -0.069 0.000 1.262 208 Q HN 0.744 nan 8.270 nan 0.000 0.451 209 Y N 3.487 123.737 120.300 -0.082 0.000 2.352 209 Y HA 0.479 5.028 4.550 -0.002 0.000 0.339 209 Y C -0.089 175.614 175.900 -0.329 0.000 0.992 209 Y CA -0.744 57.221 58.100 -0.226 0.000 1.100 209 Y CB 1.430 39.801 38.460 -0.148 0.000 1.192 209 Y HN 0.474 nan 8.280 nan 0.000 0.458 210 I N 4.559 124.925 120.570 -0.341 0.000 2.354 210 I HA 0.303 4.472 4.170 -0.002 0.000 0.286 210 I C -1.087 174.644 176.117 -0.643 0.000 1.007 210 I CA -0.653 60.387 61.300 -0.433 0.000 1.167 210 I CB 0.698 38.485 38.000 -0.355 0.000 1.320 210 I HN 0.552 nan 8.210 nan 0.000 0.458 211 Y N 5.283 125.139 120.300 -0.741 0.000 2.567 211 Y HA 0.542 5.091 4.550 -0.002 0.000 0.333 211 Y C 0.005 175.498 175.900 -0.679 0.000 1.106 211 Y CA -0.730 56.871 58.100 -0.832 0.000 1.157 211 Y CB 1.958 39.619 38.460 -1.331 0.000 1.277 211 Y HN 0.416 nan 8.280 nan 0.000 0.490 212 K N 0.495 120.757 120.400 -0.230 0.000 2.422 212 K HA 0.540 4.859 4.320 -0.002 0.000 0.251 212 K C -2.259 174.347 176.600 0.009 0.000 0.933 212 K CA -0.868 55.373 56.287 -0.076 0.000 0.798 212 K CB 1.599 34.058 32.500 -0.068 0.000 1.238 212 K HN 0.517 nan 8.250 nan 0.000 0.428 213 Y N 1.405 121.807 120.300 0.171 0.000 2.331 213 Y HA 0.333 4.882 4.550 -0.002 0.000 0.338 213 Y C 0.555 176.527 175.900 0.118 0.000 0.976 213 Y CA -0.129 58.074 58.100 0.170 0.000 1.137 213 Y CB 2.138 40.702 38.460 0.173 0.000 1.172 213 Y HN 0.887 nan 8.280 nan 0.000 0.478 214 T N 0.279 115.022 114.554 0.315 0.000 2.735 214 T HA 0.251 4.600 4.350 -0.002 0.000 0.262 214 T C 0.223 175.054 174.700 0.218 0.000 0.955 214 T CA -0.365 61.863 62.100 0.213 0.000 1.022 214 T CB 0.502 69.465 68.868 0.159 0.000 1.455 214 T HN 0.483 nan 8.240 nan 0.000 0.583 215 S N 1.289 117.094 115.700 0.176 0.000 3.227 215 S HA 0.245 4.714 4.470 -0.002 0.000 0.249 215 S C -0.592 174.144 174.600 0.226 0.000 1.322 215 S CA -0.463 57.831 58.200 0.156 0.000 1.253 215 S CB -1.116 62.153 63.200 0.115 0.000 1.076 215 S HN 0.541 nan 8.310 nan 0.000 0.471 216 Y N 0.531 120.887 120.300 0.094 0.000 2.457 216 Y HA 0.463 5.012 4.550 -0.002 0.000 0.343 216 Y C -2.474 173.497 175.900 0.119 0.000 0.994 216 Y CA -2.134 56.019 58.100 0.088 0.000 1.031 216 Y CB 1.574 40.084 38.460 0.083 0.000 1.246 216 Y HN 0.040 nan 8.280 nan 0.000 0.449 217 P HA -0.134 nan 4.420 nan 0.000 0.216 217 P C -0.663 176.622 177.300 -0.025 0.000 1.157 217 P CA 1.738 64.709 63.100 -0.215 0.000 0.880 217 P CB 0.273 31.771 31.700 -0.336 0.000 0.791 218 D N -0.467 119.873 120.400 -0.100 0.000 2.210 218 D HA 0.186 4.825 4.640 -0.002 0.000 0.249 218 D C -2.231 174.207 176.300 0.230 0.000 1.062 218 D CA -1.921 52.158 54.000 0.131 0.000 0.891 218 D CB 0.129 41.002 40.800 0.122 0.000 1.186 218 D HN 0.102 nan 8.370 nan 0.000 0.432 219 P HA 0.199 nan 4.420 nan 0.000 0.271 219 P C -0.343 176.968 177.300 0.019 0.000 1.216 219 P CA -0.109 62.810 63.100 -0.301 0.000 0.776 219 P CB 0.929 32.198 31.700 -0.719 0.000 0.881 220 I N 3.162 123.770 120.570 0.062 0.000 2.355 220 I HA 0.172 4.341 4.170 -0.002 0.000 0.288 220 I C 0.548 176.657 176.117 -0.013 0.000 0.999 220 I CA -1.233 60.105 61.300 0.063 0.000 1.163 220 I CB 1.486 39.485 38.000 -0.001 0.000 1.316 220 I HN 0.201 nan 8.210 nan 0.000 0.454 221 L N 7.351 128.510 121.223 -0.107 0.000 2.462 221 L HA 0.116 4.455 4.340 -0.002 0.000 0.272 221 L C 0.371 176.985 176.870 -0.428 0.000 1.166 221 L CA 0.845 55.346 54.840 -0.564 0.000 0.880 221 L CB 0.430 42.187 42.059 -0.503 0.000 1.142 221 L HN 0.614 nan 8.230 nan 0.000 0.473 222 L N 4.162 125.039 121.223 -0.577 0.000 2.349 222 L HA 0.298 4.637 4.340 -0.002 0.000 0.200 222 L C 0.450 177.022 176.870 -0.496 0.000 1.064 222 L CA 0.315 54.727 54.840 -0.714 0.000 0.821 222 L CB -0.017 41.311 42.059 -1.218 0.000 1.027 222 L HN 0.559 nan 8.230 nan 0.000 0.476 223 M N -0.140 119.202 119.600 -0.429 0.000 2.484 223 M HA 0.360 4.839 4.480 -0.002 0.000 0.289 223 M C -1.251 174.918 176.300 -0.219 0.000 1.206 223 M CA -0.406 54.756 55.300 -0.229 0.000 0.892 223 M CB 3.352 35.847 32.600 -0.175 0.000 1.712 223 M HN -0.130 nan 8.290 nan 0.000 0.462 224 K N 1.079 121.389 120.400 -0.150 0.000 2.525 224 K HA 0.717 5.036 4.320 -0.002 0.000 0.254 224 K C -1.934 174.568 176.600 -0.164 0.000 0.934 224 K CA -0.463 55.709 56.287 -0.193 0.000 0.802 224 K CB 2.415 34.850 32.500 -0.107 0.000 1.295 224 K HN 0.613 nan 8.250 nan 0.000 0.433 225 S N 1.732 117.304 115.700 -0.214 0.000 2.571 225 S HA 0.816 5.285 4.470 -0.002 0.000 0.284 225 S C -1.638 172.867 174.600 -0.159 0.000 1.128 225 S CA -0.404 57.718 58.200 -0.129 0.000 0.970 225 S CB 1.505 64.663 63.200 -0.070 0.000 1.039 225 S HN 0.846 nan 8.310 nan 0.000 0.485 226 A N 4.230 126.983 122.820 -0.113 0.000 2.469 226 A HA 1.009 5.328 4.320 -0.002 0.000 0.299 226 A C -1.170 176.357 177.584 -0.095 0.000 1.098 226 A CA -0.863 51.092 52.037 -0.136 0.000 0.737 226 A CB 1.390 20.306 19.000 -0.139 0.000 1.312 226 A HN 0.697 nan 8.150 nan 0.000 0.414 227 R N 0.529 120.934 120.500 -0.158 0.000 2.626 227 R HA 0.340 4.678 4.340 -0.002 0.000 0.274 227 R C -1.538 174.601 176.300 -0.268 0.000 1.031 227 R CA -0.575 55.439 56.100 -0.144 0.000 0.898 227 R CB 1.667 31.906 30.300 -0.103 0.000 1.222 227 R HN 1.026 nan 8.270 nan 0.000 0.455 228 N N -1.081 117.491 118.700 -0.214 0.000 2.417 228 N HA 0.310 5.048 4.740 -0.002 0.000 0.300 228 N C -0.317 174.936 175.510 -0.428 0.000 1.102 228 N CA -0.670 52.197 53.050 -0.305 0.000 0.886 228 N CB 1.402 39.806 38.487 -0.139 0.000 1.203 228 N HN 0.529 nan 8.380 nan 0.000 0.496 229 S N 0.608 115.966 115.700 -0.570 0.000 2.593 229 S HA 0.105 4.573 4.470 -0.002 0.000 0.269 229 S C 0.517 174.962 174.600 -0.258 0.000 1.334 229 S CA -1.130 56.787 58.200 -0.471 0.000 1.015 229 S CB 0.468 63.490 63.200 -0.297 0.000 0.912 229 S HN 0.852 nan 8.310 nan 0.000 0.541 230 C N 2.541 121.881 119.300 0.067 0.000 2.611 230 C HA 0.169 4.627 4.460 -0.002 0.000 0.416 230 C C 1.089 176.104 174.990 0.041 0.000 1.366 230 C CA -0.345 58.743 59.018 0.117 0.000 1.761 230 C CB -1.372 26.460 27.740 0.155 0.000 2.619 230 C HN 0.942 nan 8.230 nan 0.000 0.606 231 W N 3.197 124.521 121.300 0.040 0.000 2.863 231 W HA 0.181 4.839 4.660 -0.002 0.000 0.258 231 W C 1.898 178.429 176.519 0.021 0.000 1.298 231 W CA 0.396 57.754 57.345 0.022 0.000 1.451 231 W CB -0.509 28.956 29.460 0.008 0.000 1.107 231 W HN 0.786 nan 8.180 nan 0.000 0.641 232 S N 1.814 117.651 115.700 0.228 0.000 2.558 232 S HA -0.063 4.406 4.470 -0.002 0.000 0.291 232 S C 1.398 176.059 174.600 0.103 0.000 1.306 232 S CA 0.033 58.314 58.200 0.135 0.000 1.056 232 S CB 0.712 63.964 63.200 0.086 0.000 0.836 232 S HN 0.413 nan 8.310 nan 0.000 0.504 233 K N 2.572 123.022 120.400 0.082 0.000 2.439 233 K HA 0.053 4.372 4.320 -0.002 0.000 0.197 233 K C 0.370 176.997 176.600 0.046 0.000 1.041 233 K CA 0.849 57.174 56.287 0.064 0.000 0.970 233 K CB -0.018 32.515 32.500 0.054 0.000 0.773 233 K HN 0.423 nan 8.250 nan 0.000 0.479 234 D N 1.564 121.985 120.400 0.036 0.000 2.349 234 D HA 0.071 4.710 4.640 -0.002 0.000 0.215 234 D C 0.139 176.437 176.300 -0.003 0.000 1.016 234 D CA 0.235 54.245 54.000 0.017 0.000 0.870 234 D CB 0.150 40.955 40.800 0.009 0.000 0.917 234 D HN 0.336 nan 8.370 nan 0.000 0.524 235 A N 0.929 123.752 122.820 0.006 0.000 2.524 235 A HA 0.045 4.364 4.320 -0.002 0.000 0.250 235 A C 0.970 178.548 177.584 -0.009 0.000 1.078 235 A CA 0.221 52.241 52.037 -0.028 0.000 0.761 235 A CB 0.258 19.277 19.000 0.033 0.000 1.012 235 A HN 0.073 nan 8.150 nan 0.000 0.500 236 E N 0.633 120.774 120.200 -0.097 0.000 2.447 236 E HA 0.191 4.540 4.350 -0.002 0.000 0.204 236 E C -0.736 175.955 176.600 0.151 0.000 0.977 236 E CA 0.472 56.888 56.400 0.028 0.000 0.950 236 E CB 0.415 30.148 29.700 0.055 0.000 0.975 236 E HN 0.869 nan 8.360 nan 0.000 0.496 237 Y N -2.185 118.115 120.300 -0.000 0.000 2.713 237 Y HA 0.682 5.230 4.550 -0.002 0.000 0.335 237 Y C -0.580 175.086 175.900 -0.389 0.000 1.222 237 Y CA -1.629 56.380 58.100 -0.152 0.000 1.061 237 Y CB 0.744 39.117 38.460 -0.145 0.000 1.314 237 Y HN -0.162 nan 8.280 nan 0.000 0.453 238 G N 1.173 109.540 108.800 -0.721 0.000 2.638 238 G HA2 0.653 4.612 3.960 -0.002 0.000 0.302 238 G HA3 0.653 4.612 3.960 -0.002 0.000 0.302 238 G C -2.227 172.357 174.900 -0.526 0.000 1.365 238 G CA -1.166 43.477 45.100 -0.762 0.000 0.987 238 G HN 0.735 nan 8.290 nan 0.000 0.495 239 L N 1.778 122.691 121.223 -0.517 0.000 2.415 239 L HA 0.404 4.743 4.340 -0.002 0.000 0.268 239 L C -1.541 175.081 176.870 -0.414 0.000 0.984 239 L CA -0.740 53.969 54.840 -0.218 0.000 0.853 239 L CB 1.641 43.670 42.059 -0.049 0.000 1.215 239 L HN 0.536 nan 8.230 nan 0.000 0.419 240 Y N 0.782 121.226 120.300 0.240 0.000 2.594 240 Y HA 0.297 4.846 4.550 -0.002 0.000 0.338 240 Y C 0.295 176.427 175.900 0.388 0.000 1.019 240 Y CA -0.581 57.669 58.100 0.250 0.000 1.306 240 Y CB 1.881 40.439 38.460 0.163 0.000 1.094 240 Y HN 0.394 nan 8.280 nan 0.000 0.534 241 S N 4.476 120.401 115.700 0.374 0.000 2.474 241 S HA 0.499 4.968 4.470 -0.002 0.000 0.276 241 S C -0.021 174.731 174.600 0.253 0.000 1.227 241 S CA -0.389 57.981 58.200 0.283 0.000 1.050 241 S CB 0.123 63.347 63.200 0.040 0.000 0.939 241 S HN 0.445 nan 8.310 nan 0.000 0.490 242 I N 4.048 124.780 120.570 0.270 0.000 2.354 242 I HA 0.387 4.556 4.170 -0.002 0.000 0.292 242 I C -0.816 175.404 176.117 0.172 0.000 0.989 242 I CA -0.757 60.673 61.300 0.217 0.000 1.188 242 I CB 1.184 39.318 38.000 0.224 0.000 1.342 242 I HN 0.589 nan 8.210 nan 0.000 0.457 243 Y N 7.075 127.419 120.300 0.073 0.000 2.442 243 Y HA 0.540 5.089 4.550 -0.002 0.000 0.344 243 Y C -0.948 175.009 175.900 0.096 0.000 0.976 243 Y CA -0.525 57.623 58.100 0.081 0.000 1.040 243 Y CB 1.575 40.094 38.460 0.099 0.000 1.228 243 Y HN 0.643 nan 8.280 nan 0.000 0.451 244 Q N 3.871 123.320 119.800 -0.585 0.000 2.534 244 Q HA 0.876 5.214 4.340 -0.002 0.000 0.290 244 Q C -1.678 174.051 176.000 -0.451 0.000 0.991 244 Q CA -1.171 54.475 55.803 -0.261 0.000 0.783 244 Q CB 2.553 31.222 28.738 -0.116 0.000 1.470 244 Q HN 1.041 nan 8.270 nan 0.000 0.406 245 G N -0.978 107.754 108.800 -0.114 0.000 2.601 245 G HA2 0.733 4.692 3.960 -0.002 0.000 0.291 245 G HA3 0.733 4.692 3.960 -0.002 0.000 0.291 245 G C -1.273 173.535 174.900 -0.152 0.000 1.456 245 G CA -0.219 44.753 45.100 -0.213 0.000 0.804 245 G HN 0.987 nan 8.290 nan 0.000 0.499 246 G N -1.100 107.469 108.800 -0.386 0.000 2.523 246 G HA2 0.560 4.519 3.960 -0.002 0.000 0.291 246 G HA3 0.560 4.519 3.960 -0.002 0.000 0.291 246 G C -1.404 173.368 174.900 -0.213 0.000 1.450 246 G CA -0.793 44.226 45.100 -0.135 0.000 0.790 246 G HN 0.768 nan 8.290 nan 0.000 0.496 247 I N 0.199 120.571 120.570 -0.331 0.000 2.353 247 I HA 0.585 4.754 4.170 -0.002 0.000 0.293 247 I C -0.933 174.761 176.117 -0.704 0.000 0.992 247 I CA -0.431 60.700 61.300 -0.282 0.000 1.268 247 I CB 1.173 39.051 38.000 -0.203 0.000 1.387 247 I HN 0.227 nan 8.210 nan 0.000 0.478 248 F N 3.185 123.166 119.950 0.051 0.000 2.578 248 F HA 0.335 4.861 4.527 -0.002 0.000 0.311 248 F C 0.155 176.103 175.800 0.246 0.000 1.094 248 F CA -0.827 57.226 58.000 0.088 0.000 0.923 248 F CB 1.737 40.753 39.000 0.027 0.000 1.230 248 F HN 0.403 nan 8.300 nan 0.000 0.450 249 E N 3.549 124.006 120.200 0.429 0.000 2.259 249 E HA 0.518 4.867 4.350 -0.002 0.000 0.281 249 E C -1.515 175.272 176.600 0.311 0.000 1.037 249 E CA -0.203 56.467 56.400 0.449 0.000 0.854 249 E CB 0.688 30.645 29.700 0.428 0.000 1.051 249 E HN 0.569 nan 8.360 nan 0.000 0.409 250 L N 4.487 125.890 121.223 0.301 0.000 2.386 250 L HA 0.468 4.807 4.340 -0.002 0.000 0.271 250 L C -0.060 176.906 176.870 0.160 0.000 0.993 250 L CA -1.009 53.947 54.840 0.193 0.000 0.819 250 L CB 1.909 44.025 42.059 0.096 0.000 1.294 250 L HN 0.480 nan 8.230 nan 0.000 0.414 251 K N 1.062 121.528 120.400 0.109 0.000 2.098 251 K HA 0.257 4.576 4.320 -0.002 0.000 0.244 251 K C -0.231 176.424 176.600 0.092 0.000 1.014 251 K CA -0.725 55.618 56.287 0.095 0.000 0.917 251 K CB 1.092 33.641 32.500 0.082 0.000 1.072 251 K HN 0.502 nan 8.250 nan 0.000 0.477 252 E N 1.527 121.783 120.200 0.092 0.000 2.414 252 E HA -0.123 4.225 4.350 -0.002 0.000 0.263 252 E C -0.522 176.132 176.600 0.089 0.000 1.000 252 E CA 0.170 56.630 56.400 0.101 0.000 0.914 252 E CB 0.139 29.894 29.700 0.091 0.000 0.948 252 E HN 0.533 nan 8.360 nan 0.000 0.444 253 N N 2.286 121.047 118.700 0.102 0.000 2.901 253 N HA -0.162 4.577 4.740 -0.002 0.000 0.248 253 N C -1.186 174.370 175.510 0.076 0.000 1.044 253 N CA 1.016 54.122 53.050 0.093 0.000 0.847 253 N CB -1.100 37.437 38.487 0.082 0.000 1.127 253 N HN 0.526 nan 8.380 nan 0.000 0.562 254 D N 0.707 121.143 120.400 0.061 0.000 2.339 254 D HA 0.357 4.995 4.640 -0.002 0.000 0.245 254 D C 0.642 176.971 176.300 0.050 0.000 1.115 254 D CA 0.282 54.323 54.000 0.068 0.000 0.917 254 D CB 0.733 41.561 40.800 0.046 0.000 1.192 254 D HN 0.085 nan 8.370 nan 0.000 0.428 255 R N 0.772 121.346 120.500 0.123 0.000 2.599 255 R HA 0.605 4.944 4.340 -0.002 0.000 0.295 255 R C -0.552 175.870 176.300 0.202 0.000 0.963 255 R CA -0.673 55.518 56.100 0.150 0.000 0.883 255 R CB 1.620 32.064 30.300 0.239 0.000 1.171 255 R HN 0.400 nan 8.270 nan 0.000 0.450 256 I N -0.040 120.629 120.570 0.165 0.000 2.530 256 I HA 0.756 4.925 4.170 -0.002 0.000 0.297 256 I C -0.802 175.593 176.117 0.463 0.000 1.011 256 I CA -0.986 60.428 61.300 0.191 0.000 1.107 256 I CB 1.522 39.561 38.000 0.066 0.000 1.285 256 I HN 0.566 nan 8.210 nan 0.000 0.436 257 F N 3.211 123.275 119.950 0.190 0.000 2.662 257 F HA 0.851 5.377 4.527 -0.002 0.000 0.312 257 F C -1.682 174.003 175.800 -0.190 0.000 1.113 257 F CA -1.199 56.843 58.000 0.071 0.000 0.951 257 F CB 1.249 40.330 39.000 0.135 0.000 1.344 257 F HN 0.213 nan 8.300 nan 0.000 0.462 258 V N 1.687 121.530 119.914 -0.119 0.000 2.435 258 V HA 0.673 4.792 4.120 -0.002 0.000 0.290 258 V C -0.392 175.823 176.094 0.201 0.000 1.030 258 V CA -0.449 61.759 62.300 -0.154 0.000 0.881 258 V CB 1.101 32.761 31.823 -0.271 0.000 0.983 258 V HN 0.922 nan 8.190 nan 0.000 0.445 259 S N 3.040 118.875 115.700 0.225 0.000 2.542 259 S HA 0.915 5.384 4.470 -0.002 0.000 0.293 259 S C -0.872 173.921 174.600 0.321 0.000 1.089 259 S CA -0.450 57.949 58.200 0.331 0.000 0.961 259 S CB 1.769 65.252 63.200 0.472 0.000 1.062 259 S HN 1.175 nan 8.310 nan 0.000 0.483 260 V N 1.021 121.099 119.914 0.273 0.000 3.087 260 V HA 0.835 4.954 4.120 -0.002 0.000 0.306 260 V C -0.037 176.225 176.094 0.280 0.000 1.187 260 V CA -0.759 61.700 62.300 0.265 0.000 0.999 260 V CB 1.082 32.994 31.823 0.149 0.000 1.049 260 V HN 0.938 nan 8.190 nan 0.000 0.431 261 T N -0.208 114.524 114.554 0.297 0.000 2.847 261 T HA 0.399 4.748 4.350 -0.002 0.000 0.279 261 T C 0.436 175.288 174.700 0.254 0.000 0.984 261 T CA 0.154 62.387 62.100 0.221 0.000 0.988 261 T CB 0.362 69.305 68.868 0.127 0.000 1.040 261 T HN 1.278 nan 8.240 nan 0.000 0.528 262 N N 1.157 119.972 118.700 0.191 0.000 2.714 262 N HA -0.199 4.539 4.740 -0.002 0.000 0.252 262 N C 1.156 176.733 175.510 0.113 0.000 1.014 262 N CA 1.028 54.182 53.050 0.174 0.000 0.735 262 N CB -0.894 37.629 38.487 0.060 0.000 0.924 262 N HN 1.013 nan 8.380 nan 0.000 0.540 263 E N 0.320 120.607 120.200 0.144 0.000 2.219 263 E HA -0.259 4.090 4.350 -0.002 0.000 0.198 263 E C 1.474 178.067 176.600 -0.012 0.000 0.998 263 E CA 1.584 58.002 56.400 0.030 0.000 0.818 263 E CB -0.429 29.290 29.700 0.032 0.000 0.741 263 E HN 0.741 nan 8.360 nan 0.000 0.477 264 H N 0.663 119.730 119.070 -0.005 0.000 2.563 264 H HA 0.059 4.614 4.556 -0.002 0.000 0.272 264 H C 1.463 176.793 175.328 0.004 0.000 1.005 264 H CA 0.600 56.640 56.048 -0.014 0.000 1.171 264 H CB -0.153 29.602 29.762 -0.013 0.000 1.351 264 H HN 0.301 nan 8.280 nan 0.000 0.602 265 L N 0.817 121.806 121.223 -0.390 0.000 2.693 265 L HA 0.227 4.566 4.340 -0.002 0.000 0.235 265 L C 0.263 177.046 176.870 -0.146 0.000 1.127 265 L CA -0.233 54.489 54.840 -0.196 0.000 0.914 265 L CB 0.504 42.509 42.059 -0.091 0.000 1.193 265 L HN 0.027 nan 8.230 nan 0.000 0.502 266 I N 1.214 121.634 120.570 -0.250 0.000 2.496 266 I HA 0.033 4.202 4.170 -0.002 0.000 0.285 266 I C -0.004 175.986 176.117 -0.212 0.000 1.080 266 I CA 0.291 61.381 61.300 -0.349 0.000 1.404 266 I CB 0.645 38.418 38.000 -0.379 0.000 1.403 266 I HN 0.003 nan 8.210 nan 0.000 0.539 267 D N 7.576 127.858 120.400 -0.196 0.000 2.359 267 D HA 0.161 4.800 4.640 -0.002 0.000 0.230 267 D C 0.496 176.806 176.300 0.017 0.000 1.118 267 D CA -0.414 53.531 54.000 -0.092 0.000 0.844 267 D CB 1.053 41.764 40.800 -0.148 0.000 1.059 267 D HN 0.234 nan 8.370 nan 0.000 0.493 268 M N 1.799 121.399 119.600 -0.000 0.000 2.633 268 M HA 0.064 4.542 4.480 -0.002 0.000 0.226 268 M C -0.189 176.183 176.300 0.119 0.000 1.137 268 M CA -0.096 55.224 55.300 0.033 0.000 1.020 268 M CB -0.767 31.810 32.600 -0.039 0.000 1.675 268 M HN 0.238 nan 8.290 nan 0.000 0.500 269 D N 1.321 121.796 120.400 0.125 0.000 2.525 269 D HA -0.082 4.557 4.640 -0.002 0.000 0.235 269 D C 1.671 178.074 176.300 0.171 0.000 1.137 269 D CA 0.376 54.442 54.000 0.110 0.000 0.868 269 D CB 0.479 41.320 40.800 0.068 0.000 1.180 269 D HN 0.441 nan 8.370 nan 0.000 0.465 270 H N 1.578 120.777 119.070 0.216 0.000 2.456 270 H HA -0.102 4.453 4.556 -0.002 0.000 0.296 270 H C 0.546 176.116 175.328 0.404 0.000 1.079 270 H CA 1.080 57.306 56.048 0.297 0.000 1.322 270 H CB 0.282 30.180 29.762 0.225 0.000 1.388 270 H HN 0.371 nan 8.280 nan 0.000 0.538 271 E N 0.951 121.179 120.200 0.047 0.000 2.371 271 E HA 0.152 4.500 4.350 -0.002 0.000 0.194 271 E C 2.189 178.990 176.600 0.334 0.000 1.012 271 E CA 0.788 57.322 56.400 0.222 0.000 0.860 271 E CB 0.232 29.951 29.700 0.032 0.000 0.811 271 E HN 0.616 nan 8.360 nan 0.000 0.502 272 A N 0.025 122.988 122.820 0.238 0.000 1.942 272 A HA 0.226 4.545 4.320 -0.002 0.000 0.209 272 A C 1.034 178.672 177.584 0.090 0.000 1.214 272 A CA 0.139 52.248 52.037 0.119 0.000 0.686 272 A CB 0.519 19.599 19.000 0.133 0.000 0.871 272 A HN 0.085 nan 8.150 nan 0.000 0.460 273 S N -0.229 115.597 115.700 0.210 0.000 2.519 273 S HA 0.709 5.178 4.470 -0.002 0.000 0.309 273 S C -0.914 173.949 174.600 0.439 0.000 1.100 273 S CA -0.518 57.770 58.200 0.147 0.000 1.059 273 S CB 1.027 64.322 63.200 0.159 0.000 1.008 273 S HN 0.529 nan 8.310 nan 0.000 0.478 274 F N 0.369 120.536 119.950 0.362 0.000 2.779 274 F HA 0.874 5.400 4.527 -0.002 0.000 0.316 274 F C -1.760 173.927 175.800 -0.188 0.000 1.164 274 F CA -1.578 56.467 58.000 0.076 0.000 0.924 274 F CB 0.965 39.931 39.000 -0.057 0.000 1.348 274 F HN 0.424 nan 8.300 nan 0.000 0.467 275 F N 0.691 120.277 119.950 -0.607 0.000 2.605 275 F HA 0.829 5.355 4.527 -0.002 0.000 0.320 275 F C -0.707 174.593 175.800 -0.835 0.000 1.159 275 F CA -1.089 56.431 58.000 -0.800 0.000 0.999 275 F CB 1.706 39.895 39.000 -1.352 0.000 1.258 275 F HN 1.015 nan 8.300 nan 0.000 0.464 276 G N 2.260 110.383 108.800 -1.129 0.000 2.687 276 G HA2 0.950 4.909 3.960 -0.002 0.000 0.291 276 G HA3 0.950 4.909 3.960 -0.002 0.000 0.291 276 G C -2.251 172.121 174.900 -0.879 0.000 1.420 276 G CA -0.385 44.057 45.100 -1.096 0.000 0.796 276 G HN 1.415 nan 8.290 nan 0.000 0.485 277 A N -1.025 121.646 122.820 -0.249 0.000 2.597 277 A HA 0.876 5.195 4.320 -0.002 0.000 0.292 277 A C -1.591 176.217 177.584 0.374 0.000 1.057 277 A CA -0.503 51.551 52.037 0.028 0.000 0.674 277 A CB 1.075 19.974 19.000 -0.167 0.000 1.278 277 A HN 2.220 nan 8.150 nan 0.000 0.416 278 F N -0.585 119.614 119.950 0.414 0.000 2.641 278 F HA 0.711 5.237 4.527 -0.002 0.000 0.308 278 F C -1.294 174.639 175.800 0.222 0.000 1.105 278 F CA -1.269 56.932 58.000 0.335 0.000 0.964 278 F CB 0.933 40.101 39.000 0.280 0.000 1.294 278 F HN 0.486 nan 8.300 nan 0.000 0.442 279 L N 3.574 124.915 121.223 0.198 0.000 2.534 279 L HA 0.373 4.711 4.340 -0.002 0.000 0.271 279 L C 0.621 177.562 176.870 0.119 0.000 1.178 279 L CA 0.137 54.842 54.840 -0.223 0.000 0.907 279 L CB 1.124 43.047 42.059 -0.228 0.000 1.164 279 L HN 0.783 nan 8.230 nan 0.000 0.482 280 V N 2.315 122.270 119.914 0.068 0.000 3.176 280 V HA 0.855 4.974 4.120 -0.002 0.000 0.332 280 V C 0.543 176.732 176.094 0.158 0.000 1.414 280 V CA 0.381 62.796 62.300 0.191 0.000 1.133 280 V CB -0.513 31.425 31.823 0.191 0.000 1.088 280 V HN 1.016 nan 8.190 nan 0.000 0.473 281 G N 0.000 108.856 108.800 0.094 0.000 5.446 281 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 281 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 281 G CA 0.000 45.173 45.100 0.122 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925