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_D 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 0.000 177.331 177.300 0.052 0.000 1.155 119 P CA 0.000 63.123 63.100 0.039 0.000 0.800 119 P CB 0.000 31.721 31.700 0.036 0.000 0.726 120 Q N 0.327 120.152 119.800 0.043 0.000 2.220 120 Q HA 0.233 4.577 4.340 0.006 0.000 0.205 120 Q C 0.171 176.205 176.000 0.056 0.000 0.865 120 Q CA 0.253 56.086 55.803 0.049 0.000 0.960 120 Q CB 0.888 29.647 28.738 0.035 0.000 1.097 120 Q HN 0.389 nan 8.270 nan 0.000 0.493 121 R N 0.086 120.622 120.500 0.060 0.000 2.308 121 R HA 0.352 4.696 4.340 0.006 0.000 0.305 121 R C -0.423 175.948 176.300 0.118 0.000 1.053 121 R CA -0.169 55.975 56.100 0.072 0.000 0.957 121 R CB 1.291 31.621 30.300 0.050 0.000 1.022 121 R HN -0.211 nan 8.270 nan 0.000 0.461 122 V N 2.566 122.561 119.914 0.134 0.000 2.275 122 V HA 0.727 4.850 4.120 0.006 0.000 0.272 122 V C -0.223 176.021 176.094 0.251 0.000 1.028 122 V CA -0.470 61.937 62.300 0.177 0.000 0.810 122 V CB 0.688 32.608 31.823 0.161 0.000 1.043 122 V HN 0.949 nan 8.190 nan 0.000 0.453 123 A N 3.702 126.688 122.820 0.276 0.000 2.610 123 A HA 1.045 5.369 4.320 0.006 0.000 0.291 123 A C -0.889 176.781 177.584 0.143 0.000 1.086 123 A CA -0.126 52.109 52.037 0.329 0.000 0.677 123 A CB 1.994 21.255 19.000 0.436 0.000 1.278 123 A HN 1.692 nan 8.150 nan 0.000 0.414 124 A N 0.080 122.832 122.820 -0.113 0.000 2.589 124 A HA 0.766 5.089 4.320 0.006 0.000 0.296 124 A C -1.367 175.859 177.584 -0.596 0.000 1.062 124 A CA -0.129 51.523 52.037 -0.642 0.000 0.686 124 A CB 1.201 19.939 19.000 -0.436 0.000 1.282 124 A HN 2.109 nan 8.150 nan 0.000 0.404 125 H N 1.037 119.534 119.070 -0.955 0.000 3.181 125 H HA 0.624 5.184 4.556 0.006 0.000 0.331 125 H C -1.041 174.081 175.328 -0.344 0.000 0.988 125 H CA -0.374 55.413 56.048 -0.435 0.000 1.449 125 H CB 0.747 30.436 29.762 -0.122 0.000 1.749 125 H HN 0.864 nan 8.280 nan 0.000 0.501 126 I N 2.288 122.547 120.570 -0.518 0.000 2.603 126 I HA 0.787 4.961 4.170 0.006 0.000 0.300 126 I C -0.685 175.328 176.117 -0.173 0.000 1.017 126 I CA -0.789 60.343 61.300 -0.281 0.000 1.098 126 I CB 2.387 40.208 38.000 -0.299 0.000 1.279 126 I HN 0.619 nan 8.210 nan 0.000 0.437 127 T N 1.098 115.775 114.554 0.205 0.000 2.864 127 T HA 0.878 5.232 4.350 0.006 0.000 0.289 127 T C -0.070 174.999 174.700 0.614 0.000 1.082 127 T CA -0.400 62.004 62.100 0.508 0.000 1.009 127 T CB 1.610 70.768 68.868 0.484 0.000 1.234 127 T HN 1.003 nan 8.240 nan 0.000 0.526 128 G N -0.999 108.131 108.800 0.549 0.000 3.257 128 G HA2 0.730 4.693 3.960 0.006 0.000 0.205 128 G HA3 0.730 4.693 3.960 0.006 0.000 0.205 128 G C -0.936 174.073 174.900 0.182 0.000 1.234 128 G CA -0.482 44.793 45.100 0.291 0.000 0.918 128 G HN 1.043 nan 8.290 nan 0.000 0.602 129 T N -1.029 113.571 114.554 0.077 0.000 2.977 129 T HA 0.432 4.786 4.350 0.006 0.000 0.345 129 T C -0.876 173.817 174.700 -0.012 0.000 1.562 129 T CA -0.656 61.477 62.100 0.055 0.000 1.090 129 T CB 1.119 70.026 68.868 0.065 0.000 1.383 129 T HN 0.910 nan 8.240 nan 0.000 0.484 130 R N 2.577 123.066 120.500 -0.018 0.000 2.480 130 R HA 0.473 4.817 4.340 0.006 0.000 0.303 130 R C 0.807 177.077 176.300 -0.049 0.000 0.985 130 R CA 0.073 56.143 56.100 -0.049 0.000 1.051 130 R CB -0.288 29.993 30.300 -0.031 0.000 0.935 130 R HN 0.639 nan 8.270 nan 0.000 0.410 145 K N 0.991 121.351 120.400 -0.066 0.000 2.414 145 K HA 0.391 4.715 4.320 0.006 0.000 0.204 145 K C -0.080 176.427 176.600 -0.156 0.000 1.026 145 K CA 0.010 56.252 56.287 -0.076 0.000 1.108 145 K CB 1.027 33.509 32.500 -0.030 0.000 0.855 145 K HN 0.069 nan 8.250 nan 0.000 0.517 146 A N 0.911 123.577 122.820 -0.255 0.000 2.306 146 A HA 0.514 4.837 4.320 0.006 0.000 0.330 146 A C -0.217 177.225 177.584 -0.237 0.000 1.146 146 A CA -0.685 51.077 52.037 -0.459 0.000 0.827 146 A CB 0.553 18.986 19.000 -0.944 0.000 1.178 146 A HN 0.211 nan 8.150 nan 0.000 0.490 147 L N 1.491 122.577 121.223 -0.229 0.000 2.464 147 L HA 0.466 4.810 4.340 0.006 0.000 0.264 147 L C 1.477 178.265 176.870 -0.136 0.000 1.199 147 L CA 0.931 55.593 54.840 -0.297 0.000 0.818 147 L CB -0.124 41.482 42.059 -0.755 0.000 1.102 147 L HN 1.281 nan 8.230 nan 0.000 0.473 148 G N 1.912 110.732 108.800 0.032 0.000 2.601 148 G HA2 -0.279 3.685 3.960 0.006 0.000 0.261 148 G HA3 -0.279 3.685 3.960 0.006 0.000 0.261 148 G C -0.387 174.571 174.900 0.096 0.000 1.289 148 G CA -0.245 44.954 45.100 0.165 0.000 0.920 148 G HN 0.664 nan 8.290 nan 0.000 0.571 149 R N -0.207 120.362 120.500 0.114 0.000 2.561 149 R HA 0.489 4.832 4.340 0.006 0.000 0.297 149 R C 0.162 176.497 176.300 0.058 0.000 0.969 149 R CA -0.804 55.327 56.100 0.051 0.000 0.879 149 R CB 2.002 32.317 30.300 0.024 0.000 1.178 149 R HN 0.701 nan 8.270 nan 0.000 0.445 150 K N 3.582 123.990 120.400 0.014 0.000 2.412 150 K HA 0.137 4.461 4.320 0.006 0.000 0.281 150 K C -0.412 176.152 176.600 -0.061 0.000 1.027 150 K CA -0.087 56.208 56.287 0.013 0.000 0.989 150 K CB 0.517 32.918 32.500 -0.165 0.000 0.935 150 K HN 0.512 nan 8.250 nan 0.000 0.475 151 I N 4.951 125.472 120.570 -0.081 0.000 2.396 151 I HA 0.001 4.174 4.170 0.006 0.000 0.289 151 I C 0.462 176.386 176.117 -0.321 0.000 1.056 151 I CA -0.388 60.724 61.300 -0.313 0.000 1.365 151 I CB 0.632 38.282 38.000 -0.584 0.000 1.407 151 I HN 0.771 nan 8.210 nan 0.000 0.509 152 N N 2.270 120.803 118.700 -0.279 0.000 2.159 152 N HA -0.068 4.675 4.740 0.006 0.000 0.217 152 N C 0.728 176.163 175.510 -0.125 0.000 1.223 152 N CA -0.223 52.746 53.050 -0.135 0.000 0.896 152 N CB 0.174 38.618 38.487 -0.071 0.000 1.064 152 N HN 0.463 nan 8.380 nan 0.000 0.518 153 S N -1.123 114.417 115.700 -0.267 0.000 2.754 153 S HA 0.172 4.646 4.470 0.006 0.000 0.223 153 S C -0.133 174.441 174.600 -0.042 0.000 0.951 153 S CA -0.920 57.189 58.200 -0.152 0.000 0.954 153 S CB -0.966 62.131 63.200 -0.172 0.000 0.780 153 S HN 0.314 nan 8.310 nan 0.000 0.509 154 W N 1.508 122.845 121.300 0.061 0.000 2.184 154 W HA 0.619 5.283 4.660 0.006 0.000 0.338 154 W C 0.824 177.384 176.519 0.068 0.000 1.257 154 W CA -0.673 56.721 57.345 0.082 0.000 1.243 154 W CB 0.372 29.902 29.460 0.117 0.000 1.122 154 W HN 0.228 nan 8.180 nan 0.000 0.585 155 E N 0.345 120.746 120.200 0.335 0.000 2.407 155 E HA 0.218 4.572 4.350 0.006 0.000 0.279 155 E C -1.548 175.142 176.600 0.149 0.000 1.012 155 E CA -0.760 55.758 56.400 0.196 0.000 0.800 155 E CB 1.946 31.737 29.700 0.151 0.000 1.276 155 E HN 0.202 nan 8.360 nan 0.000 0.452 156 S N 1.579 117.346 115.700 0.111 0.000 2.422 156 S HA 0.538 5.012 4.470 0.006 0.000 0.298 156 S C -1.267 173.388 174.600 0.092 0.000 1.118 156 S CA 0.081 58.339 58.200 0.096 0.000 1.083 156 S CB 0.305 63.557 63.200 0.085 0.000 0.971 156 S HN 0.515 nan 8.310 nan 0.000 0.478 157 S N 4.695 120.452 115.700 0.094 0.000 2.605 157 S HA 0.376 4.850 4.470 0.006 0.000 0.279 157 S C 0.385 175.020 174.600 0.058 0.000 1.166 157 S CA -0.973 57.267 58.200 0.066 0.000 0.975 157 S CB 1.039 64.265 63.200 0.043 0.000 1.111 157 S HN 0.757 nan 8.310 nan 0.000 0.465 158 R N 1.900 122.437 120.500 0.063 0.000 2.170 158 R HA -0.106 4.238 4.340 0.006 0.000 0.242 158 R C 2.206 178.505 176.300 -0.001 0.000 1.145 158 R CA 1.800 57.940 56.100 0.066 0.000 0.984 158 R CB -0.501 29.835 30.300 0.060 0.000 0.869 158 R HN 0.891 nan 8.270 nan 0.000 0.455 159 S N -0.553 115.112 115.700 -0.059 0.000 2.515 159 S HA -0.019 4.455 4.470 0.006 0.000 0.231 159 S C 1.494 175.859 174.600 -0.393 0.000 0.987 159 S CA 0.767 58.873 58.200 -0.156 0.000 0.936 159 S CB 0.411 63.555 63.200 -0.094 0.000 0.766 159 S HN 0.409 nan 8.310 nan 0.000 0.528 160 G N -0.421 108.160 108.800 -0.365 0.000 3.774 160 G HA2 0.362 4.326 3.960 0.006 0.000 0.287 160 G HA3 0.362 4.326 3.960 0.006 0.000 0.287 160 G C -0.098 174.627 174.900 -0.291 0.000 1.030 160 G CA -0.655 44.048 45.100 -0.661 0.000 0.824 160 G HN 0.664 nan 8.290 nan 0.000 0.518 161 H N 0.201 119.235 119.070 -0.059 0.000 2.741 161 H HA -0.214 4.346 4.556 0.006 0.000 0.305 161 H C 0.238 175.722 175.328 0.260 0.000 1.169 161 H CA 0.278 56.395 56.048 0.116 0.000 1.144 161 H CB -1.674 28.191 29.762 0.172 0.000 1.397 161 H HN 0.492 nan 8.280 nan 0.000 0.409 162 S N 0.531 116.424 115.700 0.322 0.000 2.502 162 S HA 0.705 5.179 4.470 0.006 0.000 0.304 162 S C -0.372 174.403 174.600 0.292 0.000 1.097 162 S CA -0.870 57.508 58.200 0.297 0.000 1.045 162 S CB 2.180 65.488 63.200 0.180 0.000 1.019 162 S HN 0.393 nan 8.310 nan 0.000 0.481 163 F N 0.006 120.025 119.950 0.115 0.000 2.664 163 F HA 0.879 5.410 4.527 0.006 0.000 0.317 163 F C -1.989 173.843 175.800 0.054 0.000 1.108 163 F CA -1.669 56.376 58.000 0.074 0.000 0.957 163 F CB 1.095 40.134 39.000 0.064 0.000 1.365 163 F HN 0.488 nan 8.300 nan 0.000 0.475 164 L N 1.920 123.219 121.223 0.127 0.000 2.438 164 L HA 0.562 4.906 4.340 0.006 0.000 0.270 164 L C -0.783 176.202 176.870 0.192 0.000 0.972 164 L CA -0.668 54.176 54.840 0.006 0.000 0.831 164 L CB 2.163 44.230 42.059 0.012 0.000 1.273 164 L HN 0.843 nan 8.230 nan 0.000 0.405 165 S N 3.675 119.485 115.700 0.185 0.000 2.652 165 S HA 0.397 4.871 4.470 0.006 0.000 0.252 165 S C -0.143 174.530 174.600 0.120 0.000 1.219 165 S CA -0.427 57.898 58.200 0.207 0.000 1.151 165 S CB 0.046 63.431 63.200 0.309 0.000 1.080 165 S HN 0.750 nan 8.310 nan 0.000 0.481 166 N N 1.801 120.553 118.700 0.086 0.000 2.862 166 N HA -0.128 4.616 4.740 0.006 0.000 0.248 166 N C -1.369 173.948 175.510 -0.321 0.000 1.116 166 N CA 0.887 53.973 53.050 0.059 0.000 0.727 166 N CB -1.295 37.276 38.487 0.141 0.000 1.083 166 N HN 0.543 nan 8.380 nan 0.000 0.555 167 L N -0.248 120.692 121.223 -0.472 0.000 2.775 167 L HA 0.487 4.831 4.340 0.006 0.000 0.263 167 L C -0.028 176.676 176.870 -0.277 0.000 1.017 167 L CA -0.755 53.684 54.840 -0.668 0.000 0.891 167 L CB 1.763 43.613 42.059 -0.349 0.000 1.482 167 L HN 0.263 nan 8.230 nan 0.000 0.410 168 H N 0.011 118.961 119.070 -0.201 0.000 2.977 168 H HA 0.697 5.257 4.556 0.006 0.000 0.350 168 H C -1.888 173.433 175.328 -0.012 0.000 1.238 168 H CA -0.980 55.056 56.048 -0.020 0.000 1.124 168 H CB 2.029 31.863 29.762 0.121 0.000 1.866 168 H HN 0.467 nan 8.280 nan 0.000 0.550 169 L N 1.493 122.814 121.223 0.164 0.000 2.309 169 L HA 0.542 4.886 4.340 0.006 0.000 0.282 169 L C -0.473 176.525 176.870 0.213 0.000 1.036 169 L CA -0.289 54.621 54.840 0.116 0.000 0.806 169 L CB 1.051 43.178 42.059 0.112 0.000 1.220 169 L HN 0.747 nan 8.230 nan 0.000 0.429 170 R N 3.255 123.849 120.500 0.156 0.000 2.549 170 R HA 0.364 4.708 4.340 0.006 0.000 0.291 170 R C -0.699 175.663 176.300 0.103 0.000 1.164 170 R CA -0.372 55.819 56.100 0.151 0.000 0.973 170 R CB 0.184 30.596 30.300 0.187 0.000 1.210 170 R HN 0.744 nan 8.270 nan 0.000 0.422 171 N N 2.989 121.738 118.700 0.082 0.000 2.725 171 N HA -0.228 4.515 4.740 0.006 0.000 0.251 171 N C 0.428 175.980 175.510 0.071 0.000 1.031 171 N CA 0.919 53.995 53.050 0.044 0.000 0.720 171 N CB -0.684 37.800 38.487 -0.005 0.000 0.930 171 N HN 1.062 nan 8.380 nan 0.000 0.543 172 G N -0.876 108.017 108.800 0.156 0.000 2.166 172 G HA2 -0.350 3.614 3.960 0.006 0.000 0.260 172 G HA3 -0.350 3.614 3.960 0.006 0.000 0.260 172 G C -0.273 174.855 174.900 0.380 0.000 0.986 172 G CA 0.837 46.115 45.100 0.297 0.000 0.683 172 G HN 0.627 nan 8.290 nan 0.000 0.527 173 E N -0.579 119.777 120.200 0.260 0.000 2.183 173 E HA 0.590 4.944 4.350 0.006 0.000 0.271 173 E C 0.027 176.716 176.600 0.148 0.000 0.919 173 E CA -0.913 55.658 56.400 0.286 0.000 0.781 173 E CB 1.812 31.653 29.700 0.235 0.000 1.140 173 E HN 0.193 nan 8.360 nan 0.000 0.402 174 L N 3.240 124.525 121.223 0.103 0.000 2.315 174 L HA 0.217 4.561 4.340 0.006 0.000 0.283 174 L C -0.583 176.177 176.870 -0.183 0.000 1.089 174 L CA -0.625 54.125 54.840 -0.151 0.000 0.833 174 L CB 0.767 42.598 42.059 -0.380 0.000 1.170 174 L HN 0.271 nan 8.230 nan 0.000 0.442 175 V N 5.077 124.791 119.914 -0.333 0.000 2.439 175 V HA 0.305 4.429 4.120 0.006 0.000 0.282 175 V C 0.518 176.433 176.094 -0.298 0.000 1.039 175 V CA -0.707 61.390 62.300 -0.339 0.000 0.913 175 V CB 1.709 33.166 31.823 -0.610 0.000 0.983 175 V HN 0.407 nan 8.190 nan 0.000 0.460 176 I N 4.089 124.564 120.570 -0.158 0.000 2.581 176 I HA 0.285 4.459 4.170 0.006 0.000 0.288 176 I C 1.088 177.317 176.117 0.186 0.000 1.047 176 I CA 0.348 61.575 61.300 -0.122 0.000 1.374 176 I CB 0.601 38.489 38.000 -0.187 0.000 1.423 176 I HN 0.771 nan 8.210 nan 0.000 0.549 177 H N 2.191 121.283 119.070 0.036 0.000 2.501 177 H HA 0.252 4.811 4.556 0.006 0.000 0.281 177 H C 0.100 175.489 175.328 0.102 0.000 0.988 177 H CA -0.099 56.000 56.048 0.085 0.000 1.232 177 H CB 1.289 31.116 29.762 0.110 0.000 1.455 177 H HN 0.505 nan 8.280 nan 0.000 0.501 178 E N 2.482 122.855 120.200 0.288 0.000 2.158 178 E HA 0.116 4.470 4.350 0.006 0.000 0.271 178 E C -0.829 175.932 176.600 0.268 0.000 0.911 178 E CA -0.560 55.977 56.400 0.228 0.000 0.767 178 E CB 2.025 31.844 29.700 0.199 0.000 1.120 178 E HN 0.279 nan 8.360 nan 0.000 0.405 179 K N 1.995 122.497 120.400 0.170 0.000 2.355 179 K HA 0.511 4.835 4.320 0.006 0.000 0.270 179 K C 0.166 176.837 176.600 0.118 0.000 1.003 179 K CA -0.006 56.378 56.287 0.161 0.000 0.957 179 K CB 0.859 33.405 32.500 0.076 0.000 0.939 179 K HN 0.558 nan 8.250 nan 0.000 0.482 180 G N 1.391 110.269 108.800 0.130 0.000 2.343 180 G HA2 0.175 4.139 3.960 0.006 0.000 0.289 180 G HA3 0.175 4.139 3.960 0.006 0.000 0.289 180 G C -1.746 173.176 174.900 0.037 0.000 1.295 180 G CA -1.082 43.956 45.100 -0.104 0.000 0.869 180 G HN 0.357 nan 8.290 nan 0.000 0.522 181 F N 0.855 120.792 119.950 -0.023 0.000 2.445 181 F HA 0.647 5.177 4.527 0.006 0.000 0.359 181 F C -0.152 175.572 175.800 -0.127 0.000 1.101 181 F CA -0.732 57.268 58.000 0.001 0.000 1.177 181 F CB 0.648 39.633 39.000 -0.025 0.000 1.110 181 F HN 0.259 nan 8.300 nan 0.000 0.522 182 Y N 2.595 123.021 120.300 0.209 0.000 2.350 182 Y HA 0.271 4.824 4.550 0.006 0.000 0.338 182 Y C -0.636 175.260 175.900 -0.007 0.000 0.961 182 Y CA -1.316 56.825 58.100 0.070 0.000 1.100 182 Y CB 1.329 39.813 38.460 0.041 0.000 1.179 182 Y HN 0.482 nan 8.280 nan 0.000 0.454 183 Y N 5.069 125.249 120.300 -0.200 0.000 2.452 183 Y HA 0.564 5.117 4.550 0.006 0.000 0.348 183 Y C -0.815 175.021 175.900 -0.106 0.000 0.985 183 Y CA -0.710 57.224 58.100 -0.277 0.000 1.214 183 Y CB 0.062 38.083 38.460 -0.732 0.000 1.136 183 Y HN 0.474 nan 8.280 nan 0.000 0.523 184 I N 8.304 128.635 120.570 -0.399 0.000 2.460 184 I HA 0.388 4.562 4.170 0.006 0.000 0.298 184 I C -1.035 174.879 176.117 -0.339 0.000 0.989 184 I CA -1.026 60.120 61.300 -0.257 0.000 1.173 184 I CB 1.274 39.201 38.000 -0.121 0.000 1.338 184 I HN 0.639 nan 8.210 nan 0.000 0.456 185 Y N 2.757 122.953 120.300 -0.173 0.000 2.638 185 Y HA 0.821 5.375 4.550 0.006 0.000 0.335 185 Y C -0.896 175.031 175.900 0.044 0.000 1.155 185 Y CA -1.162 56.846 58.100 -0.154 0.000 1.046 185 Y CB 1.662 40.153 38.460 0.053 0.000 1.303 185 Y HN 0.495 nan 8.280 nan 0.000 0.460 186 S N 0.909 116.577 115.700 -0.053 0.000 2.543 186 S HA 0.415 4.888 4.470 0.006 0.000 0.274 186 S C -2.220 172.304 174.600 -0.125 0.000 1.149 186 S CA -0.662 57.525 58.200 -0.021 0.000 0.866 186 S CB 1.843 64.987 63.200 -0.092 0.000 1.111 186 S HN 0.964 nan 8.310 nan 0.000 0.457 187 Q N 1.809 121.482 119.800 -0.213 0.000 2.337 187 Q HA 0.678 5.022 4.340 0.006 0.000 0.270 187 Q C -1.375 174.497 176.000 -0.213 0.000 1.043 187 Q CA -0.577 55.068 55.803 -0.264 0.000 0.794 187 Q CB 1.731 30.095 28.738 -0.623 0.000 1.281 187 Q HN 0.743 nan 8.270 nan 0.000 0.446 188 T N 1.029 115.542 114.554 -0.068 0.000 2.840 188 T HA 0.282 4.636 4.350 0.006 0.000 0.287 188 T C -1.170 173.522 174.700 -0.014 0.000 0.991 188 T CA -0.576 61.471 62.100 -0.088 0.000 0.964 188 T CB 0.740 69.507 68.868 -0.168 0.000 0.954 188 T HN 0.493 nan 8.240 nan 0.000 0.438 189 Y N 4.183 124.373 120.300 -0.185 0.000 2.477 189 Y HA 0.520 5.074 4.550 0.006 0.000 0.349 189 Y C -1.197 174.619 175.900 -0.141 0.000 0.977 189 Y CA -2.482 55.569 58.100 -0.081 0.000 1.214 189 Y CB -0.306 38.133 38.460 -0.036 0.000 1.124 189 Y HN 0.654 nan 8.280 nan 0.000 0.521 190 F N 6.257 126.279 119.950 0.120 0.000 2.424 190 F HA 0.455 4.986 4.527 0.006 0.000 0.356 190 F C 0.441 176.138 175.800 -0.171 0.000 1.110 190 F CA -0.116 57.891 58.000 0.011 0.000 1.161 190 F CB 0.849 39.938 39.000 0.148 0.000 1.115 190 F HN 0.386 nan 8.300 nan 0.000 0.507 191 R N 5.208 125.637 120.500 -0.118 0.000 2.533 191 R HA 0.633 4.976 4.340 0.006 0.000 0.288 191 R C -2.020 174.294 176.300 0.024 0.000 1.039 191 R CA -0.576 55.354 56.100 -0.284 0.000 0.909 191 R CB 1.074 30.925 30.300 -0.749 0.000 1.195 191 R HN 0.558 nan 8.270 nan 0.000 0.438 192 F N 0.294 120.246 119.950 0.004 0.000 2.654 192 F HA 0.399 4.930 4.527 0.006 0.000 0.308 192 F C -1.259 174.595 175.800 0.091 0.000 1.108 192 F CA -0.968 57.048 58.000 0.027 0.000 0.957 192 F CB 2.090 41.106 39.000 0.026 0.000 1.309 192 F HN 0.445 nan 8.300 nan 0.000 0.446 193 Q N 2.437 122.417 119.800 0.299 0.000 2.721 193 Q HA 0.234 4.578 4.340 0.006 0.000 0.257 193 Q C -0.778 175.388 176.000 0.277 0.000 1.070 193 Q CA -0.495 55.449 55.803 0.236 0.000 0.910 193 Q CB 0.781 29.590 28.738 0.120 0.000 1.163 193 Q HN 0.793 nan 8.270 nan 0.000 0.501 194 E N 0.712 121.158 120.200 0.410 0.000 2.383 194 E HA 0.199 4.553 4.350 0.006 0.000 0.264 194 E C -0.688 176.011 176.600 0.165 0.000 1.050 194 E CA -0.404 56.167 56.400 0.285 0.000 0.896 194 E CB 1.025 30.937 29.700 0.353 0.000 0.982 194 E HN 0.122 nan 8.360 nan 0.000 0.424 195 E N 2.476 122.737 120.200 0.101 0.000 2.246 195 E HA 0.224 4.578 4.350 0.006 0.000 0.266 195 E C -0.935 175.692 176.600 0.045 0.000 0.880 195 E CA -0.800 55.642 56.400 0.070 0.000 0.762 195 E CB 1.070 30.804 29.700 0.057 0.000 1.180 195 E HN 0.493 nan 8.360 nan 0.000 0.416 196 I N 5.148 125.742 120.570 0.041 0.000 2.725 196 I HA -0.041 4.133 4.170 0.006 0.000 0.296 196 I C 0.558 176.685 176.117 0.018 0.000 1.155 196 I CA 0.207 61.523 61.300 0.027 0.000 1.450 196 I CB -1.213 36.807 38.000 0.033 0.000 1.478 196 I HN 0.350 nan 8.210 nan 0.000 0.642 197 K N 4.230 124.634 120.400 0.007 0.000 2.402 197 K HA -0.105 4.219 4.320 0.006 0.000 0.265 197 K C 1.138 177.740 176.600 0.003 0.000 0.978 197 K CA 0.004 56.292 56.287 0.002 0.000 0.913 197 K CB 1.035 33.529 32.500 -0.011 0.000 0.954 197 K HN 0.399 nan 8.250 nan 0.000 0.511 198 E N 1.329 121.530 120.200 0.002 0.000 2.013 198 E HA -0.139 4.215 4.350 0.006 0.000 0.194 198 E C 0.509 177.109 176.600 0.001 0.000 0.973 198 E CA 1.189 57.591 56.400 0.003 0.000 0.842 198 E CB -0.407 29.295 29.700 0.003 0.000 0.801 198 E HN 0.492 nan 8.360 nan 0.000 0.476 199 N N 0.426 119.124 118.700 -0.003 0.000 2.906 199 N HA 0.101 4.845 4.740 0.006 0.000 0.282 199 N C -1.600 173.905 175.510 -0.007 0.000 1.293 199 N CA 0.222 53.270 53.050 -0.004 0.000 1.059 199 N CB -0.349 38.135 38.487 -0.006 0.000 1.388 199 N HN 0.126 nan 8.380 nan 0.000 0.533 200 T N -1.431 113.119 114.554 -0.006 0.000 2.786 200 T HA 0.268 4.622 4.350 0.006 0.000 0.316 200 T C -0.573 174.123 174.700 -0.006 0.000 1.503 200 T CA -0.923 61.170 62.100 -0.011 0.000 1.019 200 T CB 1.634 70.488 68.868 -0.024 0.000 1.415 200 T HN -0.048 nan 8.240 nan 0.000 0.496 201 K N 0.973 121.369 120.400 -0.007 0.000 2.107 201 K HA 0.407 4.731 4.320 0.006 0.000 0.251 201 K C 0.678 177.258 176.600 -0.033 0.000 1.012 201 K CA -0.675 55.614 56.287 0.003 0.000 0.920 201 K CB 0.411 32.921 32.500 0.017 0.000 1.033 201 K HN 0.424 nan 8.250 nan 0.000 0.478 202 N N 1.154 119.827 118.700 -0.044 0.000 2.181 202 N HA -0.054 4.689 4.740 0.006 0.000 0.207 202 N C -0.996 174.379 175.510 -0.225 0.000 1.182 202 N CA 0.029 53.014 53.050 -0.108 0.000 0.893 202 N CB 0.350 38.796 38.487 -0.067 0.000 1.032 202 N HN 0.627 nan 8.380 nan 0.000 0.513 203 D N 0.952 121.184 120.400 -0.280 0.000 2.487 203 D HA -0.033 4.611 4.640 0.006 0.000 0.243 203 D C -0.471 175.566 176.300 -0.438 0.000 1.154 203 D CA 0.621 54.273 54.000 -0.581 0.000 0.876 203 D CB 0.827 41.164 40.800 -0.771 0.000 1.161 203 D HN 0.070 nan 8.370 nan 0.000 0.478 204 K N 2.027 122.125 120.400 -0.504 0.000 2.270 204 K HA 0.269 4.593 4.320 0.006 0.000 0.255 204 K C -0.258 176.089 176.600 -0.422 0.000 0.936 204 K CA -0.703 55.330 56.287 -0.424 0.000 0.809 204 K CB 2.049 34.254 32.500 -0.493 0.000 1.131 204 K HN 0.376 nan 8.250 nan 0.000 0.427 205 Q N 3.144 122.746 119.800 -0.331 0.000 2.425 205 Q HA 0.321 4.665 4.340 0.006 0.000 0.254 205 Q C -0.882 174.888 176.000 -0.384 0.000 1.032 205 Q CA -0.252 55.370 55.803 -0.301 0.000 0.798 205 Q CB 1.462 30.098 28.738 -0.170 0.000 1.210 205 Q HN 0.356 nan 8.270 nan 0.000 0.491 206 M N 3.087 122.341 119.600 -0.578 0.000 2.063 206 M HA 0.393 4.877 4.480 0.006 0.000 0.348 206 M C -0.833 175.108 176.300 -0.600 0.000 1.180 206 M CA -0.553 54.159 55.300 -0.980 0.000 1.059 206 M CB 1.018 32.625 32.600 -1.655 0.000 1.544 206 M HN 0.214 nan 8.290 nan 0.000 0.447 207 V N 2.738 122.438 119.914 -0.357 0.000 2.709 207 V HA 0.437 4.561 4.120 0.006 0.000 0.308 207 V C -0.596 175.352 176.094 -0.242 0.000 1.062 207 V CA -0.844 61.262 62.300 -0.324 0.000 0.901 207 V CB 1.912 33.453 31.823 -0.469 0.000 1.003 207 V HN 0.792 nan 8.190 nan 0.000 0.425 208 Q N 2.660 122.283 119.800 -0.295 0.000 2.316 208 Q HA 0.585 4.929 4.340 0.006 0.000 0.264 208 Q C -2.110 173.642 176.000 -0.413 0.000 0.987 208 Q CA -0.566 55.122 55.803 -0.192 0.000 0.852 208 Q CB 1.803 30.509 28.738 -0.054 0.000 1.287 208 Q HN 0.744 nan 8.270 nan 0.000 0.448 209 Y N 2.985 123.244 120.300 -0.068 0.000 2.409 209 Y HA 0.509 5.063 4.550 0.007 0.000 0.343 209 Y C -0.281 175.438 175.900 -0.302 0.000 0.973 209 Y CA -0.762 57.209 58.100 -0.215 0.000 1.064 209 Y CB 1.644 40.009 38.460 -0.158 0.000 1.207 209 Y HN 0.484 nan 8.280 nan 0.000 0.452 210 I N 4.164 124.542 120.570 -0.320 0.000 2.382 210 I HA 0.321 4.495 4.170 0.006 0.000 0.285 210 I C -1.138 174.615 176.117 -0.607 0.000 1.007 210 I CA -0.615 60.447 61.300 -0.398 0.000 1.142 210 I CB 0.789 38.595 38.000 -0.324 0.000 1.289 210 I HN 0.546 nan 8.210 nan 0.000 0.453 211 Y N 5.131 124.982 120.300 -0.747 0.000 2.534 211 Y HA 0.561 5.115 4.550 0.006 0.000 0.329 211 Y C 0.048 175.486 175.900 -0.769 0.000 1.154 211 Y CA -0.676 56.884 58.100 -0.901 0.000 1.192 211 Y CB 1.819 39.397 38.460 -1.471 0.000 1.275 211 Y HN 0.411 nan 8.280 nan 0.000 0.491 212 K N 0.349 120.556 120.400 -0.323 0.000 2.422 212 K HA 0.529 4.853 4.320 0.006 0.000 0.251 212 K C -2.298 174.249 176.600 -0.088 0.000 0.933 212 K CA -0.842 55.350 56.287 -0.158 0.000 0.798 212 K CB 1.490 33.914 32.500 -0.127 0.000 1.238 212 K HN 0.513 nan 8.250 nan 0.000 0.428 213 Y N 1.551 121.930 120.300 0.132 0.000 2.342 213 Y HA 0.337 4.891 4.550 0.006 0.000 0.338 213 Y C 0.493 176.455 175.900 0.103 0.000 0.965 213 Y CA -0.206 57.986 58.100 0.152 0.000 1.159 213 Y CB 2.106 40.671 38.460 0.175 0.000 1.157 213 Y HN 0.887 nan 8.280 nan 0.000 0.486 214 T N 0.371 115.103 114.554 0.297 0.000 2.735 214 T HA 0.255 4.609 4.350 0.006 0.000 0.262 214 T C 0.296 175.127 174.700 0.219 0.000 0.955 214 T CA -0.399 61.823 62.100 0.203 0.000 1.022 214 T CB 0.514 69.468 68.868 0.143 0.000 1.455 214 T HN 0.498 nan 8.240 nan 0.000 0.583 215 S N 1.263 117.065 115.700 0.171 0.000 3.227 215 S HA 0.228 4.702 4.470 0.006 0.000 0.249 215 S C -0.560 174.164 174.600 0.207 0.000 1.322 215 S CA -0.478 57.810 58.200 0.147 0.000 1.253 215 S CB -1.128 62.137 63.200 0.108 0.000 1.076 215 S HN 0.550 nan 8.310 nan 0.000 0.471 216 Y N 0.589 120.946 120.300 0.095 0.000 2.457 216 Y HA 0.469 5.022 4.550 0.005 0.000 0.343 216 Y C -2.477 173.496 175.900 0.123 0.000 0.994 216 Y CA -2.169 55.984 58.100 0.088 0.000 1.031 216 Y CB 1.608 40.115 38.460 0.080 0.000 1.246 216 Y HN 0.034 nan 8.280 nan 0.000 0.449 217 P HA -0.124 nan 4.420 nan 0.000 0.216 217 P C -0.755 176.564 177.300 0.031 0.000 1.153 217 P CA 1.715 64.706 63.100 -0.181 0.000 0.858 217 P CB 0.286 31.805 31.700 -0.302 0.000 0.789 218 D N -0.405 120.003 120.400 0.012 0.000 2.175 218 D HA 0.194 4.838 4.640 0.006 0.000 0.248 218 D C -2.280 174.165 176.300 0.241 0.000 1.047 218 D CA -1.920 52.202 54.000 0.203 0.000 0.883 218 D CB 0.370 41.276 40.800 0.176 0.000 1.180 218 D HN 0.090 nan 8.370 nan 0.000 0.438 219 P HA 0.175 nan 4.420 nan 0.000 0.268 219 P C -0.309 176.964 177.300 -0.044 0.000 1.205 219 P CA -0.056 62.804 63.100 -0.400 0.000 0.771 219 P CB 0.954 32.197 31.700 -0.760 0.000 0.858 220 I N 3.013 123.579 120.570 -0.006 0.000 2.362 220 I HA 0.200 4.374 4.170 0.006 0.000 0.289 220 I C 0.550 176.655 176.117 -0.020 0.000 0.994 220 I CA -1.256 60.056 61.300 0.021 0.000 1.158 220 I CB 1.616 39.586 38.000 -0.049 0.000 1.315 220 I HN 0.214 nan 8.210 nan 0.000 0.451 221 L N 7.194 128.354 121.223 -0.105 0.000 2.410 221 L HA 0.177 4.521 4.340 0.006 0.000 0.273 221 L C 0.339 176.952 176.870 -0.430 0.000 1.144 221 L CA 0.656 55.174 54.840 -0.537 0.000 0.863 221 L CB 0.498 42.238 42.059 -0.531 0.000 1.140 221 L HN 0.619 nan 8.230 nan 0.000 0.463 222 L N 4.134 125.011 121.223 -0.576 0.000 2.269 222 L HA 0.287 4.631 4.340 0.006 0.000 0.200 222 L C 0.464 177.050 176.870 -0.474 0.000 1.069 222 L CA 0.413 54.829 54.840 -0.705 0.000 0.804 222 L CB -0.065 41.283 42.059 -1.185 0.000 0.987 222 L HN 0.567 nan 8.230 nan 0.000 0.468 223 M N -0.173 119.179 119.600 -0.413 0.000 2.484 223 M HA 0.363 4.847 4.480 0.006 0.000 0.289 223 M C -1.288 174.891 176.300 -0.202 0.000 1.206 223 M CA -0.432 54.739 55.300 -0.214 0.000 0.892 223 M CB 3.265 35.772 32.600 -0.154 0.000 1.712 223 M HN -0.098 nan 8.290 nan 0.000 0.462 224 K N 0.677 120.998 120.400 -0.133 0.000 2.498 224 K HA 0.776 5.100 4.320 0.006 0.000 0.254 224 K C -1.748 174.761 176.600 -0.152 0.000 0.933 224 K CA -0.588 55.596 56.287 -0.173 0.000 0.806 224 K CB 2.438 34.887 32.500 -0.085 0.000 1.301 224 K HN 0.581 nan 8.250 nan 0.000 0.432 225 S N 1.482 117.059 115.700 -0.205 0.000 2.619 225 S HA 0.746 5.219 4.470 0.006 0.000 0.280 225 S C -1.670 172.838 174.600 -0.153 0.000 1.150 225 S CA -0.388 57.739 58.200 -0.121 0.000 0.978 225 S CB 1.363 64.525 63.200 -0.065 0.000 1.041 225 S HN 0.886 nan 8.310 nan 0.000 0.485 226 A N 4.449 127.199 122.820 -0.116 0.000 2.423 226 A HA 1.028 5.352 4.320 0.006 0.000 0.304 226 A C -0.988 176.537 177.584 -0.098 0.000 1.104 226 A CA -0.853 51.100 52.037 -0.141 0.000 0.757 226 A CB 1.339 20.249 19.000 -0.150 0.000 1.313 226 A HN 0.706 nan 8.150 nan 0.000 0.423 227 R N 0.297 120.700 120.500 -0.161 0.000 2.707 227 R HA 0.374 4.718 4.340 0.006 0.000 0.272 227 R C -1.492 174.650 176.300 -0.263 0.000 1.011 227 R CA -0.605 55.409 56.100 -0.144 0.000 0.893 227 R CB 1.660 31.901 30.300 -0.097 0.000 1.233 227 R HN 1.027 nan 8.270 nan 0.000 0.464 228 N N -1.434 117.135 118.700 -0.218 0.000 2.370 228 N HA 0.351 5.094 4.740 0.006 0.000 0.303 228 N C -0.453 174.801 175.510 -0.427 0.000 1.103 228 N CA -0.710 52.152 53.050 -0.313 0.000 0.848 228 N CB 1.502 39.893 38.487 -0.160 0.000 1.235 228 N HN 0.524 nan 8.380 nan 0.000 0.496 229 S N 0.459 115.819 115.700 -0.567 0.000 2.593 229 S HA 0.126 4.600 4.470 0.006 0.000 0.269 229 S C 0.496 174.936 174.600 -0.267 0.000 1.334 229 S CA -1.116 56.807 58.200 -0.462 0.000 1.015 229 S CB 0.561 63.570 63.200 -0.318 0.000 0.912 229 S HN 0.842 nan 8.310 nan 0.000 0.541 230 C N 2.597 121.931 119.300 0.058 0.000 2.611 230 C HA 0.147 4.611 4.460 0.006 0.000 0.416 230 C C 1.075 176.078 174.990 0.022 0.000 1.366 230 C CA -0.302 58.775 59.018 0.099 0.000 1.761 230 C CB -1.385 26.439 27.740 0.139 0.000 2.619 230 C HN 0.949 nan 8.230 nan 0.000 0.606 231 W N 3.110 124.434 121.300 0.039 0.000 2.863 231 W HA 0.187 4.850 4.660 0.006 0.000 0.258 231 W C 1.881 178.411 176.519 0.020 0.000 1.298 231 W CA 0.230 57.588 57.345 0.021 0.000 1.451 231 W CB -0.438 29.027 29.460 0.009 0.000 1.107 231 W HN 0.753 nan 8.180 nan 0.000 0.641 232 S N 1.831 117.664 115.700 0.222 0.000 2.552 232 S HA -0.055 4.419 4.470 0.006 0.000 0.289 232 S C 1.451 176.112 174.600 0.101 0.000 1.304 232 S CA -0.029 58.250 58.200 0.132 0.000 1.063 232 S CB 0.592 63.842 63.200 0.083 0.000 0.848 232 S HN 0.407 nan 8.310 nan 0.000 0.499 233 K N 2.653 123.103 120.400 0.083 0.000 2.439 233 K HA 0.024 4.348 4.320 0.006 0.000 0.197 233 K C 0.209 176.838 176.600 0.047 0.000 1.041 233 K CA 0.823 57.149 56.287 0.065 0.000 0.970 233 K CB -0.021 32.512 32.500 0.056 0.000 0.773 233 K HN 0.410 nan 8.250 nan 0.000 0.479 234 D N 1.608 122.031 120.400 0.038 0.000 2.340 234 D HA 0.080 4.724 4.640 0.006 0.000 0.220 234 D C 0.116 176.416 176.300 -0.000 0.000 1.039 234 D CA 0.206 54.218 54.000 0.020 0.000 0.866 234 D CB 0.205 41.013 40.800 0.013 0.000 0.913 234 D HN 0.348 nan 8.370 nan 0.000 0.523 235 A N 0.805 123.629 122.820 0.007 0.000 2.524 235 A HA 0.071 4.395 4.320 0.006 0.000 0.250 235 A C 1.019 178.596 177.584 -0.012 0.000 1.078 235 A CA 0.158 52.177 52.037 -0.030 0.000 0.761 235 A CB 0.348 19.362 19.000 0.024 0.000 1.012 235 A HN 0.068 nan 8.150 nan 0.000 0.500 236 E N 0.603 120.748 120.200 -0.092 0.000 2.340 236 E HA 0.171 4.525 4.350 0.006 0.000 0.198 236 E C -0.619 176.066 176.600 0.141 0.000 0.961 236 E CA 0.612 57.034 56.400 0.038 0.000 0.905 236 E CB 0.367 30.122 29.700 0.090 0.000 0.884 236 E HN 0.874 nan 8.360 nan 0.000 0.491 237 Y N -2.074 118.226 120.300 0.001 0.000 2.689 237 Y HA 0.703 5.257 4.550 0.006 0.000 0.333 237 Y C -0.527 175.166 175.900 -0.344 0.000 1.208 237 Y CA -1.601 56.422 58.100 -0.129 0.000 1.055 237 Y CB 0.915 39.297 38.460 -0.132 0.000 1.304 237 Y HN -0.166 nan 8.280 nan 0.000 0.455 238 G N 1.295 109.699 108.800 -0.659 0.000 2.687 238 G HA2 0.620 4.583 3.960 0.006 0.000 0.301 238 G HA3 0.620 4.583 3.960 0.006 0.000 0.301 238 G C -2.173 172.425 174.900 -0.504 0.000 1.416 238 G CA -1.091 43.557 45.100 -0.753 0.000 1.005 238 G HN 0.719 nan 8.290 nan 0.000 0.509 239 L N 1.954 122.921 121.223 -0.427 0.000 2.342 239 L HA 0.460 4.804 4.340 0.006 0.000 0.276 239 L C -1.403 175.276 176.870 -0.319 0.000 0.997 239 L CA -0.850 53.903 54.840 -0.145 0.000 0.838 239 L CB 1.470 43.540 42.059 0.019 0.000 1.224 239 L HN 0.519 nan 8.230 nan 0.000 0.416 240 Y N 0.832 121.278 120.300 0.243 0.000 2.609 240 Y HA 0.292 4.846 4.550 0.006 0.000 0.350 240 Y C 0.218 176.361 175.900 0.405 0.000 1.050 240 Y CA -0.588 57.668 58.100 0.261 0.000 1.290 240 Y CB 1.725 40.291 38.460 0.176 0.000 1.094 240 Y HN 0.437 nan 8.280 nan 0.000 0.583 241 S N 4.127 120.073 115.700 0.411 0.000 2.523 241 S HA 0.559 5.033 4.470 0.006 0.000 0.275 241 S C -0.099 174.665 174.600 0.272 0.000 1.281 241 S CA -0.385 58.007 58.200 0.320 0.000 1.050 241 S CB 0.515 63.754 63.200 0.064 0.000 0.937 241 S HN 0.442 nan 8.310 nan 0.000 0.492 242 I N 3.579 124.312 120.570 0.272 0.000 2.406 242 I HA 0.390 4.564 4.170 0.006 0.000 0.290 242 I C -1.019 175.210 176.117 0.187 0.000 0.999 242 I CA -0.752 60.684 61.300 0.227 0.000 1.124 242 I CB 1.364 39.509 38.000 0.242 0.000 1.289 242 I HN 0.623 nan 8.210 nan 0.000 0.441 243 Y N 7.050 127.401 120.300 0.084 0.000 2.462 243 Y HA 0.592 5.146 4.550 0.007 0.000 0.346 243 Y C -0.898 175.069 175.900 0.110 0.000 0.976 243 Y CA -0.412 57.746 58.100 0.097 0.000 1.044 243 Y CB 1.647 40.180 38.460 0.122 0.000 1.230 243 Y HN 0.643 nan 8.280 nan 0.000 0.455 244 Q N 3.695 123.138 119.800 -0.596 0.000 2.575 244 Q HA 0.847 5.191 4.340 0.006 0.000 0.290 244 Q C -1.744 173.986 176.000 -0.451 0.000 0.963 244 Q CA -1.098 54.538 55.803 -0.278 0.000 0.783 244 Q CB 2.378 31.052 28.738 -0.106 0.000 1.467 244 Q HN 1.053 nan 8.270 nan 0.000 0.402 245 G N -0.983 107.750 108.800 -0.112 0.000 2.547 245 G HA2 0.721 4.685 3.960 0.006 0.000 0.291 245 G HA3 0.721 4.685 3.960 0.006 0.000 0.291 245 G C -1.270 173.567 174.900 -0.105 0.000 1.471 245 G CA -0.209 44.776 45.100 -0.192 0.000 0.798 245 G HN 1.029 nan 8.290 nan 0.000 0.504 246 G N -1.059 107.550 108.800 -0.318 0.000 2.489 246 G HA2 0.558 4.521 3.960 0.006 0.000 0.291 246 G HA3 0.558 4.521 3.960 0.006 0.000 0.291 246 G C -1.350 173.457 174.900 -0.155 0.000 1.487 246 G CA -0.793 44.260 45.100 -0.079 0.000 0.795 246 G HN 0.763 nan 8.290 nan 0.000 0.513 247 I N 0.382 120.792 120.570 -0.266 0.000 2.342 247 I HA 0.545 4.719 4.170 0.006 0.000 0.291 247 I C -0.835 174.911 176.117 -0.618 0.000 1.010 247 I CA -0.347 60.815 61.300 -0.232 0.000 1.308 247 I CB 0.954 38.834 38.000 -0.199 0.000 1.400 247 I HN 0.227 nan 8.210 nan 0.000 0.488 248 F N 3.403 123.375 119.950 0.036 0.000 2.578 248 F HA 0.341 4.872 4.527 0.006 0.000 0.311 248 F C 0.214 176.152 175.800 0.231 0.000 1.094 248 F CA -0.840 57.205 58.000 0.075 0.000 0.923 248 F CB 1.675 40.683 39.000 0.014 0.000 1.230 248 F HN 0.394 nan 8.300 nan 0.000 0.450 249 E N 3.668 124.122 120.200 0.423 0.000 2.223 249 E HA 0.457 4.811 4.350 0.006 0.000 0.282 249 E C -1.472 175.300 176.600 0.287 0.000 1.046 249 E CA -0.186 56.476 56.400 0.436 0.000 0.857 249 E CB 0.620 30.573 29.700 0.422 0.000 1.055 249 E HN 0.554 nan 8.360 nan 0.000 0.409 250 L N 4.604 125.991 121.223 0.273 0.000 2.346 250 L HA 0.461 4.805 4.340 0.006 0.000 0.276 250 L C -0.004 176.941 176.870 0.124 0.000 1.006 250 L CA -0.970 53.958 54.840 0.147 0.000 0.817 250 L CB 1.838 43.904 42.059 0.012 0.000 1.272 250 L HN 0.437 nan 8.230 nan 0.000 0.421 251 K N 1.232 121.681 120.400 0.083 0.000 2.090 251 K HA 0.238 4.562 4.320 0.006 0.000 0.250 251 K C -0.179 176.463 176.600 0.070 0.000 1.004 251 K CA -0.695 55.638 56.287 0.076 0.000 0.919 251 K CB 1.085 33.626 32.500 0.068 0.000 1.045 251 K HN 0.495 nan 8.250 nan 0.000 0.471 252 E N 1.635 121.881 120.200 0.077 0.000 2.415 252 E HA -0.145 4.209 4.350 0.006 0.000 0.263 252 E C -0.477 176.166 176.600 0.073 0.000 0.995 252 E CA 0.256 56.707 56.400 0.084 0.000 0.915 252 E CB 0.156 29.904 29.700 0.080 0.000 0.951 252 E HN 0.554 nan 8.360 nan 0.000 0.449 253 N N 2.145 120.893 118.700 0.080 0.000 2.979 253 N HA -0.160 4.584 4.740 0.006 0.000 0.234 253 N C -1.087 174.459 175.510 0.061 0.000 0.938 253 N CA 1.055 54.149 53.050 0.074 0.000 0.961 253 N CB -1.087 37.442 38.487 0.069 0.000 1.089 253 N HN 0.533 nan 8.380 nan 0.000 0.576 254 D N 0.855 121.281 120.400 0.045 0.000 2.362 254 D HA 0.314 4.958 4.640 0.006 0.000 0.242 254 D C 0.684 177.006 176.300 0.036 0.000 1.132 254 D CA 0.433 54.465 54.000 0.053 0.000 0.907 254 D CB 0.660 41.473 40.800 0.022 0.000 1.195 254 D HN 0.114 nan 8.370 nan 0.000 0.429 255 R N 0.723 121.289 120.500 0.111 0.000 2.621 255 R HA 0.631 4.975 4.340 0.006 0.000 0.292 255 R C -0.577 175.832 176.300 0.182 0.000 0.969 255 R CA -0.710 55.475 56.100 0.142 0.000 0.887 255 R CB 1.699 32.143 30.300 0.241 0.000 1.180 255 R HN 0.396 nan 8.270 nan 0.000 0.450 256 I N -0.197 120.469 120.570 0.160 0.000 2.569 256 I HA 0.746 4.920 4.170 0.006 0.000 0.296 256 I C -0.819 175.566 176.117 0.446 0.000 1.028 256 I CA -1.024 60.380 61.300 0.174 0.000 1.082 256 I CB 1.598 39.631 38.000 0.056 0.000 1.264 256 I HN 0.566 nan 8.210 nan 0.000 0.429 257 F N 3.101 123.166 119.950 0.192 0.000 2.662 257 F HA 0.864 5.395 4.527 0.006 0.000 0.312 257 F C -1.677 174.008 175.800 -0.192 0.000 1.113 257 F CA -1.207 56.832 58.000 0.064 0.000 0.951 257 F CB 1.247 40.326 39.000 0.132 0.000 1.344 257 F HN 0.208 nan 8.300 nan 0.000 0.462 258 V N 1.624 121.499 119.914 -0.064 0.000 2.513 258 V HA 0.705 4.829 4.120 0.006 0.000 0.299 258 V C -0.517 175.711 176.094 0.223 0.000 1.035 258 V CA -0.483 61.752 62.300 -0.108 0.000 0.889 258 V CB 1.235 32.900 31.823 -0.264 0.000 0.988 258 V HN 0.950 nan 8.190 nan 0.000 0.440 259 S N 3.431 119.289 115.700 0.262 0.000 2.536 259 S HA 0.880 5.354 4.470 0.006 0.000 0.287 259 S C -0.911 173.884 174.600 0.325 0.000 1.101 259 S CA -0.450 57.953 58.200 0.339 0.000 0.950 259 S CB 1.719 65.222 63.200 0.504 0.000 1.056 259 S HN 1.161 nan 8.310 nan 0.000 0.481 260 V N 1.493 121.556 119.914 0.249 0.000 3.078 260 V HA 0.885 5.009 4.120 0.006 0.000 0.311 260 V C 0.108 176.363 176.094 0.268 0.000 1.138 260 V CA -0.634 61.816 62.300 0.250 0.000 1.007 260 V CB 1.134 33.041 31.823 0.140 0.000 1.045 260 V HN 0.969 nan 8.190 nan 0.000 0.432 261 T N -0.350 114.372 114.554 0.279 0.000 2.847 261 T HA 0.402 4.756 4.350 0.006 0.000 0.279 261 T C 0.385 175.225 174.700 0.234 0.000 0.984 261 T CA 0.055 62.278 62.100 0.204 0.000 0.988 261 T CB 0.450 69.388 68.868 0.117 0.000 1.040 261 T HN 1.205 nan 8.240 nan 0.000 0.528 262 N N 1.173 119.975 118.700 0.170 0.000 2.705 262 N HA -0.196 4.548 4.740 0.006 0.000 0.255 262 N C 1.122 176.688 175.510 0.094 0.000 1.008 262 N CA 1.021 54.155 53.050 0.140 0.000 0.742 262 N CB -0.916 37.573 38.487 0.004 0.000 0.906 262 N HN 1.010 nan 8.380 nan 0.000 0.541 263 E N 0.270 120.549 120.200 0.132 0.000 2.209 263 E HA -0.263 4.091 4.350 0.006 0.000 0.196 263 E C 1.571 178.165 176.600 -0.010 0.000 0.993 263 E CA 1.604 58.019 56.400 0.025 0.000 0.819 263 E CB -0.447 29.267 29.700 0.023 0.000 0.745 263 E HN 0.748 nan 8.360 nan 0.000 0.477 264 H N 0.994 120.057 119.070 -0.011 0.000 2.545 264 H HA 0.013 4.573 4.556 0.006 0.000 0.282 264 H C 1.598 176.924 175.328 -0.003 0.000 1.020 264 H CA 0.786 56.823 56.048 -0.019 0.000 1.243 264 H CB -0.229 29.521 29.762 -0.020 0.000 1.377 264 H HN 0.296 nan 8.280 nan 0.000 0.581 265 L N 1.041 122.018 121.223 -0.410 0.000 2.640 265 L HA 0.203 4.547 4.340 0.006 0.000 0.230 265 L C 0.323 177.108 176.870 -0.141 0.000 1.123 265 L CA -0.236 54.485 54.840 -0.198 0.000 0.900 265 L CB 0.314 42.314 42.059 -0.100 0.000 1.146 265 L HN 0.035 nan 8.230 nan 0.000 0.484 266 I N 1.070 121.498 120.570 -0.237 0.000 2.496 266 I HA 0.036 4.210 4.170 0.006 0.000 0.285 266 I C 0.020 176.014 176.117 -0.206 0.000 1.080 266 I CA 0.310 61.408 61.300 -0.335 0.000 1.404 266 I CB 0.690 38.469 38.000 -0.369 0.000 1.403 266 I HN -0.005 nan 8.210 nan 0.000 0.539 267 D N 7.541 127.825 120.400 -0.194 0.000 2.373 267 D HA 0.183 4.827 4.640 0.006 0.000 0.227 267 D C 0.419 176.733 176.300 0.023 0.000 1.091 267 D CA -0.419 53.532 54.000 -0.081 0.000 0.840 267 D CB 1.130 41.853 40.800 -0.129 0.000 1.060 267 D HN 0.240 nan 8.370 nan 0.000 0.502 268 M N 1.778 121.385 119.600 0.011 0.000 2.568 268 M HA 0.078 4.561 4.480 0.006 0.000 0.226 268 M C -0.204 176.173 176.300 0.128 0.000 1.148 268 M CA -0.173 55.154 55.300 0.044 0.000 1.007 268 M CB -0.663 31.922 32.600 -0.024 0.000 1.651 268 M HN 0.219 nan 8.290 nan 0.000 0.488 269 D N 1.515 121.995 120.400 0.134 0.000 2.525 269 D HA -0.084 4.560 4.640 0.006 0.000 0.235 269 D C 1.661 178.053 176.300 0.154 0.000 1.137 269 D CA 0.393 54.466 54.000 0.123 0.000 0.868 269 D CB 0.485 41.333 40.800 0.079 0.000 1.180 269 D HN 0.426 nan 8.370 nan 0.000 0.465 270 H N 1.632 120.832 119.070 0.217 0.000 2.518 270 H HA -0.100 4.460 4.556 0.006 0.000 0.292 270 H C 0.449 176.020 175.328 0.405 0.000 1.068 270 H CA 1.073 57.302 56.048 0.301 0.000 1.275 270 H CB 0.305 30.203 29.762 0.227 0.000 1.375 270 H HN 0.380 nan 8.280 nan 0.000 0.563 271 E N 0.802 120.924 120.200 -0.130 0.000 2.400 271 E HA 0.211 4.565 4.350 0.006 0.000 0.195 271 E C 2.186 178.969 176.600 0.306 0.000 1.012 271 E CA 0.725 57.198 56.400 0.122 0.000 0.875 271 E CB 0.291 29.968 29.700 -0.039 0.000 0.859 271 E HN 0.582 nan 8.360 nan 0.000 0.498 272 A N 0.063 123.007 122.820 0.206 0.000 2.014 272 A HA 0.236 4.559 4.320 0.006 0.000 0.210 272 A C 0.918 178.554 177.584 0.086 0.000 1.188 272 A CA 0.129 52.229 52.037 0.105 0.000 0.731 272 A CB 0.536 19.590 19.000 0.090 0.000 0.858 272 A HN 0.076 nan 8.150 nan 0.000 0.464 273 S N -0.414 115.406 115.700 0.201 0.000 2.557 273 S HA 0.715 5.189 4.470 0.006 0.000 0.291 273 S C -0.957 173.895 174.600 0.421 0.000 1.116 273 S CA -0.532 57.741 58.200 0.122 0.000 0.992 273 S CB 1.171 64.461 63.200 0.150 0.000 1.028 273 S HN 0.571 nan 8.310 nan 0.000 0.484 274 F N 0.395 120.575 119.950 0.384 0.000 2.817 274 F HA 0.867 5.398 4.527 0.006 0.000 0.317 274 F C -1.863 173.824 175.800 -0.189 0.000 1.168 274 F CA -1.497 56.552 58.000 0.081 0.000 0.911 274 F CB 0.872 39.852 39.000 -0.032 0.000 1.337 274 F HN 0.441 nan 8.300 nan 0.000 0.464 275 F N 0.522 120.089 119.950 -0.639 0.000 2.596 275 F HA 0.868 5.398 4.527 0.006 0.000 0.311 275 F C -0.654 174.637 175.800 -0.848 0.000 1.116 275 F CA -1.019 56.497 58.000 -0.807 0.000 0.957 275 F CB 1.867 40.068 39.000 -1.332 0.000 1.250 275 F HN 1.051 nan 8.300 nan 0.000 0.444 276 G N 1.954 110.054 108.800 -1.167 0.000 2.608 276 G HA2 0.899 4.863 3.960 0.006 0.000 0.291 276 G HA3 0.899 4.863 3.960 0.006 0.000 0.291 276 G C -2.378 172.013 174.900 -0.847 0.000 1.425 276 G CA -0.278 44.166 45.100 -1.093 0.000 0.787 276 G HN 1.421 nan 8.290 nan 0.000 0.484 277 A N -0.961 121.716 122.820 -0.238 0.000 2.608 277 A HA 0.933 5.257 4.320 0.006 0.000 0.292 277 A C -1.535 176.287 177.584 0.396 0.000 1.066 277 A CA -0.472 51.597 52.037 0.053 0.000 0.676 277 A CB 1.165 20.087 19.000 -0.130 0.000 1.277 277 A HN 2.238 nan 8.150 nan 0.000 0.413 278 F N -0.648 119.535 119.950 0.389 0.000 2.641 278 F HA 0.716 5.247 4.527 0.007 0.000 0.308 278 F C -1.332 174.532 175.800 0.107 0.000 1.105 278 F CA -1.253 56.917 58.000 0.282 0.000 0.964 278 F CB 0.973 40.118 39.000 0.242 0.000 1.294 278 F HN 0.486 nan 8.300 nan 0.000 0.442 279 L N 3.627 124.877 121.223 0.045 0.000 2.462 279 L HA 0.429 4.773 4.340 0.006 0.000 0.272 279 L C 0.335 177.235 176.870 0.050 0.000 1.166 279 L CA -0.180 54.449 54.840 -0.352 0.000 0.880 279 L CB 1.164 43.024 42.059 -0.331 0.000 1.142 279 L HN 0.734 nan 8.230 nan 0.000 0.473 280 V N 3.438 123.364 119.914 0.020 0.000 2.852 280 V HA 0.611 4.735 4.120 0.006 0.000 0.359 280 V C 0.805 176.990 176.094 0.151 0.000 1.244 280 V CA -0.065 62.328 62.300 0.155 0.000 1.371 280 V CB -0.405 31.495 31.823 0.129 0.000 1.491 280 V HN 0.741 nan 8.190 nan 0.000 0.603 281 G N 0.000 108.867 108.800 0.112 0.000 5.446 281 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 281 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 281 G CA 0.000 45.175 45.100 0.125 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925