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 1nkh_1_D DATA FIRST_RESID 131 DATA SEQUENCE LTAcPEESPL LVGPMLIEFN IPVDLKLVEQ QNPKVKLGGR YTPMDcISPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPILQRQQ LDYGIYVINQ AGESMFNRAK DATA SEQUENCE LLNVGFKEAL KDYDYNcFVF SDVDLIPMND HNTYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLSINGFPNN YWGWGGEDDD IYNRLAFRGM DATA SEQUENCE SVSRPNAVIG KCRMIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE MVLEVQRYPL YTKITVDIGT PS 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 131 L HA 0.000 nan 4.340 nan 0.000 0.249 131 L C 0.000 176.861 176.870 -0.015 0.000 1.165 131 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 131 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 132 T N 1.608 116.154 114.554 -0.012 0.000 2.701 132 T HA 0.490 4.846 4.350 0.011 0.000 0.303 132 T C 0.338 175.029 174.700 -0.015 0.000 1.030 132 T CA 0.026 62.120 62.100 -0.011 0.000 1.010 132 T CB 1.129 69.993 68.868 -0.007 0.000 1.007 132 T HN 0.606 nan 8.240 nan 0.000 0.532 133 A N 0.068 122.878 122.820 -0.017 0.000 2.295 133 A HA 0.521 4.848 4.320 0.011 0.000 0.318 133 A C 0.578 178.151 177.584 -0.018 0.000 1.134 133 A CA -0.809 51.213 52.037 -0.026 0.000 0.827 133 A CB 0.117 19.095 19.000 -0.036 0.000 1.136 133 A HN 1.001 nan 8.150 nan 0.000 0.493 134 c N 2.571 121.159 118.600 -0.021 0.000 2.692 134 c HA 0.298 4.874 4.570 0.011 0.000 0.409 134 c C -1.526 172.565 174.090 0.003 0.000 1.284 134 c CA -0.290 56.038 56.329 -0.000 0.000 1.909 134 c CB -0.763 41.753 42.510 0.010 0.000 2.713 134 c HN 0.716 nan 8.230 nan 0.000 0.649 135 P HA 0.101 nan 4.420 nan 0.000 0.279 135 P C 0.696 178.021 177.300 0.042 0.000 1.239 135 P CA 0.126 63.241 63.100 0.026 0.000 0.789 135 P CB 0.524 32.242 31.700 0.030 0.000 0.933 136 E N 1.212 121.437 120.200 0.040 0.000 2.200 136 E HA -0.205 4.152 4.350 0.011 0.000 0.211 136 E C 0.578 177.228 176.600 0.083 0.000 1.048 136 E CA 1.689 58.124 56.400 0.058 0.000 0.851 136 E CB 0.205 29.934 29.700 0.048 0.000 0.747 136 E HN 0.622 nan 8.360 nan 0.000 0.462 137 E N 0.032 120.277 120.200 0.075 0.000 2.216 137 E HA 0.243 4.599 4.350 0.011 0.000 0.260 137 E C -0.733 175.906 176.600 0.065 0.000 0.880 137 E CA -0.549 55.901 56.400 0.084 0.000 0.765 137 E CB 1.417 31.177 29.700 0.099 0.000 1.174 137 E HN -0.141 nan 8.360 nan 0.000 0.417 138 S N 3.950 119.682 115.700 0.055 0.000 2.558 138 S HA 0.044 4.520 4.470 0.011 0.000 0.293 138 S C -1.283 173.327 174.600 0.017 0.000 1.292 138 S CA -0.513 57.707 58.200 0.034 0.000 1.063 138 S CB 0.315 63.527 63.200 0.019 0.000 0.831 138 S HN 0.487 nan 8.310 nan 0.000 0.499 139 P HA 0.120 nan 4.420 nan 0.000 0.255 139 P C 0.794 178.094 177.300 -0.001 0.000 1.248 139 P CA 0.319 63.429 63.100 0.016 0.000 0.807 139 P CB 0.066 31.778 31.700 0.020 0.000 1.150 140 L N -1.317 119.896 121.223 -0.015 0.000 2.509 140 L HA 0.084 4.430 4.340 0.011 0.000 0.222 140 L C 0.691 177.522 176.870 -0.064 0.000 1.123 140 L CA -0.273 54.548 54.840 -0.031 0.000 0.856 140 L CB -0.557 41.486 42.059 -0.027 0.000 0.985 140 L HN -0.095 nan 8.230 nan 0.000 0.456 141 L N 0.159 121.319 121.223 -0.105 0.000 2.559 141 L HA -0.079 4.267 4.340 0.011 0.000 0.282 141 L C 1.133 177.929 176.870 -0.122 0.000 1.232 141 L CA 0.735 55.458 54.840 -0.196 0.000 0.885 141 L CB 0.573 42.363 42.059 -0.448 0.000 1.131 141 L HN -0.149 nan 8.230 nan 0.000 0.498 142 V N 1.702 121.549 119.914 -0.112 0.000 3.263 142 V HA 0.445 4.572 4.120 0.011 0.000 0.248 142 V C 1.288 177.388 176.094 0.011 0.000 1.145 142 V CA 0.940 63.216 62.300 -0.039 0.000 1.107 142 V CB -0.260 31.537 31.823 -0.044 0.000 0.797 142 V HN 1.152 nan 8.190 nan 0.000 0.467 143 G N 1.231 110.037 108.800 0.011 0.000 2.481 143 G HA2 -0.152 3.815 3.960 0.011 0.000 0.230 143 G HA3 -0.152 3.815 3.960 0.011 0.000 0.230 143 G C -2.608 172.321 174.900 0.048 0.000 1.210 143 G CA -0.248 44.935 45.100 0.139 0.000 0.936 143 G HN 0.299 nan 8.290 nan 0.000 0.583 144 P HA 0.364 nan 4.420 nan 0.000 0.266 144 P C -0.365 176.915 177.300 -0.033 0.000 1.195 144 P CA 0.666 63.753 63.100 -0.022 0.000 0.768 144 P CB 0.459 32.135 31.700 -0.041 0.000 0.838 145 M N 2.150 121.719 119.600 -0.052 0.000 2.591 145 M HA 0.339 4.825 4.480 0.011 0.000 0.306 145 M C -0.335 175.924 176.300 -0.069 0.000 1.190 145 M CA -1.255 54.016 55.300 -0.049 0.000 0.889 145 M CB 2.156 34.728 32.600 -0.045 0.000 1.728 145 M HN 0.097 nan 8.290 nan 0.000 0.458 146 L N 3.981 125.178 121.223 -0.043 0.000 2.325 146 L HA 0.400 4.746 4.340 0.011 0.000 0.284 146 L C -1.209 175.610 176.870 -0.086 0.000 1.089 146 L CA 0.166 54.970 54.840 -0.059 0.000 0.836 146 L CB 0.044 42.089 42.059 -0.023 0.000 1.184 146 L HN 0.434 nan 8.230 nan 0.000 0.444 147 I N 5.389 125.817 120.570 -0.237 0.000 2.355 147 I HA 0.434 4.610 4.170 0.011 0.000 0.288 147 I C -0.084 175.672 176.117 -0.601 0.000 0.999 147 I CA -0.320 60.666 61.300 -0.524 0.000 1.163 147 I CB 0.991 38.570 38.000 -0.702 0.000 1.316 147 I HN 0.649 nan 8.210 nan 0.000 0.454 148 E N 5.343 125.232 120.200 -0.519 0.000 2.317 148 E HA 0.470 4.827 4.350 0.011 0.000 0.270 148 E C -1.185 175.049 176.600 -0.610 0.000 0.885 148 E CA -0.525 55.550 56.400 -0.543 0.000 0.760 148 E CB 2.445 32.035 29.700 -0.183 0.000 1.227 148 E HN 0.342 nan 8.360 nan 0.000 0.434 149 F N 1.661 121.508 119.950 -0.172 0.000 2.893 149 F HA 0.337 4.871 4.527 0.012 0.000 0.340 149 F C 0.875 176.611 175.800 -0.106 0.000 1.300 149 F CA -0.344 57.398 58.000 -0.430 0.000 1.227 149 F CB 0.304 38.935 39.000 -0.616 0.000 1.044 149 F HN 0.275 nan 8.300 nan 0.000 0.512 150 N N 0.558 119.336 118.700 0.129 0.000 2.210 150 N HA 0.123 4.869 4.740 0.011 0.000 0.203 150 N C -0.020 175.576 175.510 0.144 0.000 1.175 150 N CA 0.185 53.318 53.050 0.139 0.000 0.894 150 N CB 1.439 39.966 38.487 0.066 0.000 1.041 150 N HN 0.272 nan 8.380 nan 0.000 0.506 151 I N 2.699 123.358 120.570 0.148 0.000 2.353 151 I HA 0.389 4.565 4.170 0.011 0.000 0.293 151 I C -2.485 173.662 176.117 0.050 0.000 0.992 151 I CA -2.515 58.821 61.300 0.060 0.000 1.268 151 I CB 1.057 39.042 38.000 -0.025 0.000 1.387 151 I HN -0.159 nan 8.210 nan 0.000 0.478 152 P HA 0.280 nan 4.420 nan 0.000 0.274 152 P C -1.260 175.914 177.300 -0.210 0.000 1.237 152 P CA -0.374 62.664 63.100 -0.103 0.000 0.793 152 P CB 0.792 32.457 31.700 -0.058 0.000 0.977 153 V N -1.090 118.639 119.914 -0.309 0.000 2.667 153 V HA 0.607 4.733 4.120 0.011 0.000 0.308 153 V C -0.835 175.183 176.094 -0.127 0.000 1.048 153 V CA -0.663 61.474 62.300 -0.272 0.000 0.928 153 V CB 1.920 33.527 31.823 -0.360 0.000 1.004 153 V HN 0.375 nan 8.190 nan 0.000 0.444 154 D N 3.832 124.201 120.400 -0.050 0.000 2.460 154 D HA 0.363 5.010 4.640 0.011 0.000 0.232 154 D C 1.032 177.344 176.300 0.020 0.000 1.079 154 D CA -0.336 53.655 54.000 -0.016 0.000 0.864 154 D CB 1.433 42.230 40.800 -0.006 0.000 1.048 154 D HN 0.649 nan 8.370 nan 0.000 0.523 155 L N 2.805 124.040 121.223 0.019 0.000 2.189 155 L HA -0.185 4.161 4.340 0.011 0.000 0.214 155 L C 2.241 179.134 176.870 0.039 0.000 1.097 155 L CA 0.840 55.709 54.840 0.048 0.000 0.764 155 L CB -0.186 41.900 42.059 0.044 0.000 0.900 155 L HN 0.283 nan 8.230 nan 0.000 0.436 156 K N -0.297 120.117 120.400 0.023 0.000 2.097 156 K HA -0.104 4.222 4.320 0.011 0.000 0.205 156 K C 2.053 178.663 176.600 0.017 0.000 1.050 156 K CA 0.862 57.160 56.287 0.017 0.000 0.938 156 K CB -0.259 32.248 32.500 0.012 0.000 0.718 156 K HN 0.202 nan 8.250 nan 0.000 0.442 157 L N 1.096 122.333 121.223 0.024 0.000 2.044 157 L HA -0.106 4.240 4.340 0.011 0.000 0.205 157 L C 2.339 179.228 176.870 0.032 0.000 1.075 157 L CA 1.210 56.068 54.840 0.029 0.000 0.747 157 L CB -0.853 41.231 42.059 0.041 0.000 0.903 157 L HN -0.136 nan 8.230 nan 0.000 0.435 158 V N 0.152 120.101 119.914 0.058 0.000 2.282 158 V HA -0.334 3.792 4.120 0.011 0.000 0.249 158 V C 2.594 178.685 176.094 -0.005 0.000 1.057 158 V CA 2.040 64.369 62.300 0.048 0.000 1.032 158 V CB -0.546 31.340 31.823 0.106 0.000 0.645 158 V HN 0.518 nan 8.190 nan 0.000 0.447 159 E N -0.285 119.918 120.200 0.004 0.000 2.118 159 E HA -0.329 4.027 4.350 0.011 0.000 0.195 159 E C 2.293 178.873 176.600 -0.033 0.000 0.992 159 E CA 1.807 58.194 56.400 -0.022 0.000 0.804 159 E CB -0.124 29.575 29.700 -0.001 0.000 0.741 159 E HN 0.726 nan 8.360 nan 0.000 0.458 160 Q N 0.013 119.802 119.800 -0.019 0.000 2.119 160 Q HA -0.192 4.155 4.340 0.011 0.000 0.201 160 Q C 1.863 177.843 176.000 -0.033 0.000 0.972 160 Q CA 1.471 57.262 55.803 -0.021 0.000 0.847 160 Q CB 0.101 28.834 28.738 -0.009 0.000 0.903 160 Q HN 0.396 nan 8.270 nan 0.000 0.433 161 Q N -0.228 119.546 119.800 -0.043 0.000 2.472 161 Q HA 0.035 4.381 4.340 0.011 0.000 0.208 161 Q C -0.056 175.894 176.000 -0.083 0.000 0.958 161 Q CA 0.369 56.134 55.803 -0.063 0.000 0.932 161 Q CB 0.368 29.055 28.738 -0.086 0.000 1.007 161 Q HN 0.298 nan 8.270 nan 0.000 0.508 162 N N 0.857 119.504 118.700 -0.089 0.000 2.679 162 N HA 0.111 4.857 4.740 0.011 0.000 0.302 162 N C -2.219 173.239 175.510 -0.087 0.000 1.941 162 N CA -0.750 52.232 53.050 -0.112 0.000 0.875 162 N CB 1.151 39.529 38.487 -0.182 0.000 1.278 162 N HN 0.109 nan 8.380 nan 0.000 0.490 163 P HA -0.095 nan 4.420 nan 0.000 0.225 163 P C 0.981 178.274 177.300 -0.010 0.000 1.148 163 P CA 0.919 64.000 63.100 -0.031 0.000 0.779 163 P CB 0.579 32.266 31.700 -0.021 0.000 0.780 164 K N -0.404 120.007 120.400 0.018 0.000 2.486 164 K HA 0.090 4.416 4.320 0.011 0.000 0.194 164 K C 0.388 177.064 176.600 0.127 0.000 1.033 164 K CA 0.156 56.503 56.287 0.100 0.000 1.004 164 K CB -0.295 32.350 32.500 0.241 0.000 0.798 164 K HN 0.006 nan 8.250 nan 0.000 0.495 165 V N 2.675 122.604 119.914 0.026 0.000 2.432 165 V HA 0.114 4.240 4.120 0.011 0.000 0.271 165 V C 0.164 176.230 176.094 -0.047 0.000 1.046 165 V CA -0.553 61.736 62.300 -0.019 0.000 0.945 165 V CB 1.046 32.756 31.823 -0.189 0.000 0.992 165 V HN 0.142 nan 8.190 nan 0.000 0.471 166 K N 3.874 124.243 120.400 -0.051 0.000 2.090 166 K HA 0.429 4.756 4.320 0.011 0.000 0.250 166 K C -0.128 176.436 176.600 -0.059 0.000 1.004 166 K CA -0.944 55.306 56.287 -0.061 0.000 0.919 166 K CB 0.882 33.332 32.500 -0.083 0.000 1.045 166 K HN 0.384 nan 8.250 nan 0.000 0.471 167 L N 1.907 123.096 121.223 -0.057 0.000 2.653 167 L HA -0.152 4.195 4.340 0.011 0.000 0.288 167 L C 0.962 177.791 176.870 -0.069 0.000 1.243 167 L CA 2.345 57.150 54.840 -0.059 0.000 0.906 167 L CB -0.880 41.142 42.059 -0.061 0.000 1.154 167 L HN 1.062 nan 8.230 nan 0.000 0.498 168 G N 3.035 111.789 108.800 -0.077 0.000 2.176 168 G HA2 -0.138 3.829 3.960 0.011 0.000 0.253 168 G HA3 -0.138 3.829 3.960 0.011 0.000 0.253 168 G C 0.976 175.833 174.900 -0.071 0.000 0.979 168 G CA 0.343 45.383 45.100 -0.100 0.000 0.641 168 G HN 2.092 nan 8.290 nan 0.000 0.530 169 G N -1.010 107.798 108.800 0.013 0.000 2.248 169 G HA2 -0.137 3.830 3.960 0.011 0.000 0.263 169 G HA3 -0.137 3.830 3.960 0.011 0.000 0.263 169 G C 0.123 175.067 174.900 0.073 0.000 1.082 169 G CA 0.771 45.962 45.100 0.151 0.000 0.863 169 G HN 0.824 nan 8.290 nan 0.000 0.495 170 R N -0.928 119.538 120.500 -0.057 0.000 2.604 170 R HA 0.733 5.079 4.340 0.011 0.000 0.287 170 R C -0.922 175.234 176.300 -0.240 0.000 0.970 170 R CA -0.836 55.156 56.100 -0.180 0.000 0.946 170 R CB 1.851 32.044 30.300 -0.179 0.000 1.127 170 R HN 0.479 nan 8.270 nan 0.000 0.473 171 Y N -0.360 119.574 120.300 -0.611 0.000 2.482 171 Y HA 0.336 4.892 4.550 0.011 0.000 0.334 171 Y C -1.436 174.253 175.900 -0.353 0.000 1.091 171 Y CA -0.291 57.509 58.100 -0.500 0.000 1.027 171 Y CB 2.262 40.360 38.460 -0.603 0.000 1.306 171 Y HN 0.496 nan 8.280 nan 0.000 0.446 172 T N 7.872 121.767 114.554 -1.097 0.000 2.881 172 T HA 0.409 4.765 4.350 0.011 0.000 0.290 172 T C -2.923 171.197 174.700 -0.968 0.000 1.000 172 T CA -1.468 60.189 62.100 -0.739 0.000 0.978 172 T CB 1.861 70.482 68.868 -0.411 0.000 0.997 172 T HN 0.367 nan 8.240 nan 0.000 0.443 173 P HA 0.116 nan 4.420 nan 0.000 0.266 173 P C 0.792 177.980 177.300 -0.188 0.000 1.195 173 P CA -0.080 62.891 63.100 -0.214 0.000 0.768 173 P CB 0.422 32.134 31.700 0.019 0.000 0.838 174 M N 0.653 120.193 119.600 -0.100 0.000 2.514 174 M HA 0.073 4.559 4.480 0.011 0.000 0.258 174 M C 0.040 176.319 176.300 -0.035 0.000 1.159 174 M CA 0.893 56.145 55.300 -0.079 0.000 1.116 174 M CB -0.149 32.415 32.600 -0.060 0.000 1.333 174 M HN 0.001 nan 8.290 nan 0.000 0.487 175 D N 2.438 122.834 120.400 -0.007 0.000 2.092 175 D HA -0.025 4.622 4.640 0.011 0.000 0.203 175 D C 1.386 177.683 176.300 -0.006 0.000 0.978 175 D CA 1.255 55.256 54.000 0.002 0.000 0.861 175 D CB -0.572 40.240 40.800 0.019 0.000 1.005 175 D HN 0.640 nan 8.370 nan 0.000 0.450 176 c N -0.319 118.281 118.600 0.000 0.000 2.548 176 c HA 0.723 5.300 4.570 0.011 0.000 0.412 176 c C 0.361 174.440 174.090 -0.018 0.000 1.588 176 c CA -1.386 54.940 56.329 -0.006 0.000 1.861 176 c CB 0.349 42.861 42.510 0.003 0.000 1.983 176 c HN 0.219 nan 8.230 nan 0.000 0.497 177 I N 1.806 122.362 120.570 -0.023 0.000 2.354 177 I HA 0.346 4.522 4.170 0.011 0.000 0.292 177 I C 0.295 176.388 176.117 -0.041 0.000 0.989 177 I CA 0.351 61.631 61.300 -0.032 0.000 1.188 177 I CB 1.568 39.547 38.000 -0.035 0.000 1.342 177 I HN 0.787 nan 8.210 nan 0.000 0.457 178 S N 7.171 122.850 115.700 -0.034 0.000 2.508 178 S HA 0.445 4.921 4.470 0.011 0.000 0.284 178 S C -1.351 173.175 174.600 -0.122 0.000 1.192 178 S CA -1.445 56.717 58.200 -0.063 0.000 1.070 178 S CB 1.193 64.415 63.200 0.037 0.000 1.004 178 S HN 0.492 nan 8.310 nan 0.000 0.493 179 P HA 0.074 nan 4.420 nan 0.000 0.240 179 P C -0.539 176.630 177.300 -0.219 0.000 1.190 179 P CA 0.324 63.255 63.100 -0.282 0.000 0.781 179 P CB -0.016 31.464 31.700 -0.366 0.000 0.931 180 H N 1.411 120.513 119.070 0.053 0.000 2.741 180 H HA 0.317 4.879 4.556 0.011 0.000 0.282 180 H C 0.121 175.526 175.328 0.129 0.000 1.122 180 H CA -0.349 55.743 56.048 0.074 0.000 1.293 180 H CB 0.357 30.164 29.762 0.075 0.000 1.415 180 H HN 0.093 nan 8.280 nan 0.000 0.472 181 K N 3.185 123.719 120.400 0.224 0.000 2.296 181 K HA 0.322 4.649 4.320 0.011 0.000 0.257 181 K C -0.468 176.330 176.600 0.330 0.000 1.088 181 K CA -0.412 56.045 56.287 0.284 0.000 0.980 181 K CB 1.088 33.691 32.500 0.171 0.000 1.430 181 K HN 0.194 nan 8.250 nan 0.000 0.441 182 V N 2.025 122.161 119.914 0.370 0.000 2.394 182 V HA 0.477 4.603 4.120 0.011 0.000 0.282 182 V C 0.044 176.187 176.094 0.082 0.000 1.031 182 V CA -1.024 61.381 62.300 0.176 0.000 0.881 182 V CB 1.376 33.305 31.823 0.177 0.000 0.982 182 V HN 0.716 nan 8.190 nan 0.000 0.451 183 A N 6.289 128.828 122.820 -0.468 0.000 2.271 183 A HA 0.802 5.128 4.320 0.011 0.000 0.317 183 A C -0.462 176.986 177.584 -0.227 0.000 1.245 183 A CA -0.506 51.136 52.037 -0.659 0.000 0.857 183 A CB 0.387 18.574 19.000 -1.356 0.000 1.175 183 A HN 0.799 nan 8.150 nan 0.000 0.512 184 I N 4.062 124.665 120.570 0.055 0.000 2.307 184 I HA 0.256 4.433 4.170 0.011 0.000 0.289 184 I C -0.669 175.500 176.117 0.086 0.000 1.021 184 I CA -0.061 61.293 61.300 0.091 0.000 1.224 184 I CB 0.876 39.021 38.000 0.243 0.000 1.376 184 I HN 0.503 nan 8.210 nan 0.000 0.470 185 I N 7.626 128.194 120.570 -0.003 0.000 2.307 185 I HA 0.369 4.546 4.170 0.011 0.000 0.289 185 I C -0.134 176.052 176.117 0.115 0.000 1.021 185 I CA -0.325 61.024 61.300 0.081 0.000 1.224 185 I CB 1.061 39.125 38.000 0.106 0.000 1.376 185 I HN 0.399 nan 8.210 nan 0.000 0.470 186 I N 8.873 129.469 120.570 0.045 0.000 2.330 186 I HA 0.318 4.495 4.170 0.011 0.000 0.289 186 I C -2.164 174.035 176.117 0.137 0.000 1.001 186 I CA -2.080 59.224 61.300 0.007 0.000 1.193 186 I CB 1.563 39.420 38.000 -0.239 0.000 1.345 186 I HN 0.280 nan 8.210 nan 0.000 0.461 187 P HA 0.166 nan 4.420 nan 0.000 0.276 187 P C -1.106 176.449 177.300 0.426 0.000 1.230 187 P CA 0.166 63.442 63.100 0.293 0.000 0.776 187 P CB 0.911 32.793 31.700 0.304 0.000 0.888 188 F N 3.001 123.123 119.950 0.287 0.000 2.619 188 F HA 0.650 5.182 4.527 0.008 0.000 0.308 188 F C -0.831 175.160 175.800 0.320 0.000 1.097 188 F CA -0.715 57.419 58.000 0.223 0.000 0.953 188 F CB 2.081 41.130 39.000 0.081 0.000 1.287 188 F HN 0.209 nan 8.300 nan 0.000 0.446 189 R N 4.525 124.759 120.500 -0.443 0.000 4.200 189 R HA 0.121 4.467 4.340 0.011 0.000 0.288 189 R C -1.164 174.803 176.300 -0.555 0.000 1.035 189 R CA -0.178 55.803 56.100 -0.199 0.000 1.305 189 R CB 0.599 31.069 30.300 0.283 0.000 1.269 189 R HN 0.990 nan 8.270 nan 0.000 0.508 190 N N 2.284 120.679 118.700 -0.508 0.000 2.776 190 N HA -0.166 4.580 4.740 0.011 0.000 0.249 190 N C -0.561 174.630 175.510 -0.532 0.000 1.111 190 N CA 0.743 53.562 53.050 -0.385 0.000 0.711 190 N CB -0.260 38.081 38.487 -0.243 0.000 1.065 190 N HN 0.621 nan 8.380 nan 0.000 0.556 191 R N 0.372 120.355 120.500 -0.861 0.000 2.734 191 R HA 0.141 4.487 4.340 0.011 0.000 0.395 191 R C 1.262 177.512 176.300 -0.083 0.000 1.096 191 R CA -0.381 55.374 56.100 -0.575 0.000 1.071 191 R CB 0.560 30.506 30.300 -0.590 0.000 1.348 191 R HN 0.219 nan 8.270 nan 0.000 0.600 192 Q N 1.296 121.156 119.800 0.100 0.000 2.096 192 Q HA -0.143 4.203 4.340 0.011 0.000 0.204 192 Q C 1.334 177.387 176.000 0.089 0.000 0.982 192 Q CA 1.838 57.775 55.803 0.224 0.000 0.850 192 Q CB 0.318 29.154 28.738 0.162 0.000 0.901 192 Q HN 0.153 nan 8.270 nan 0.000 0.422 193 E N -0.580 119.623 120.200 0.006 0.000 2.110 193 E HA -0.188 4.168 4.350 0.011 0.000 0.193 193 E C 1.987 178.709 176.600 0.202 0.000 0.988 193 E CA 1.231 57.652 56.400 0.035 0.000 0.804 193 E CB -0.351 29.368 29.700 0.031 0.000 0.745 193 E HN 0.549 nan 8.360 nan 0.000 0.458 194 H N 0.572 119.712 119.070 0.117 0.000 2.357 194 H HA 0.015 4.579 4.556 0.014 0.000 0.301 194 H C 2.245 177.721 175.328 0.247 0.000 1.082 194 H CA 0.518 56.675 56.048 0.181 0.000 1.342 194 H CB -0.588 29.208 29.762 0.056 0.000 1.389 194 H HN 0.073 nan 8.280 nan 0.000 0.511 195 L N 0.663 122.071 121.223 0.308 0.000 2.042 195 L HA -0.228 4.119 4.340 0.011 0.000 0.210 195 L C 2.125 179.111 176.870 0.193 0.000 1.076 195 L CA 1.544 56.502 54.840 0.197 0.000 0.749 195 L CB -0.196 41.883 42.059 0.032 0.000 0.893 195 L HN 0.263 nan 8.230 nan 0.000 0.432 196 K N -1.035 119.433 120.400 0.114 0.000 2.057 196 K HA -0.222 4.104 4.320 0.011 0.000 0.207 196 K C 1.960 178.643 176.600 0.137 0.000 1.049 196 K CA 1.686 58.002 56.287 0.047 0.000 0.931 196 K CB -0.272 32.165 32.500 -0.105 0.000 0.714 196 K HN 0.357 nan 8.250 nan 0.000 0.440 197 Y N -0.972 119.490 120.300 0.270 0.000 2.200 197 Y HA -0.248 4.309 4.550 0.011 0.000 0.290 197 Y C 2.351 178.544 175.900 0.489 0.000 1.137 197 Y CA 0.796 59.122 58.100 0.377 0.000 1.163 197 Y CB -0.183 38.514 38.460 0.396 0.000 0.988 197 Y HN 0.234 nan 8.280 nan 0.000 0.518 198 W N 0.768 122.301 121.300 0.389 0.000 2.338 198 W HA -0.238 4.428 4.660 0.011 0.000 0.304 198 W C 1.668 178.295 176.519 0.180 0.000 1.212 198 W CA 1.820 59.324 57.345 0.265 0.000 1.264 198 W CB -0.329 29.219 29.460 0.147 0.000 1.142 198 W HN -0.026 nan 8.180 nan 0.000 0.512 199 L N -1.042 120.483 121.223 0.505 0.000 2.027 199 L HA -0.230 4.117 4.340 0.011 0.000 0.206 199 L C 2.392 179.378 176.870 0.194 0.000 1.074 199 L CA 1.555 56.600 54.840 0.343 0.000 0.745 199 L CB -1.568 40.714 42.059 0.372 0.000 0.898 199 L HN 0.026 nan 8.230 nan 0.000 0.433 200 Y N 0.052 120.394 120.300 0.070 0.000 2.062 200 Y HA -0.392 4.165 4.550 0.012 0.000 0.276 200 Y C 2.404 178.166 175.900 -0.229 0.000 1.189 200 Y CA 1.927 59.969 58.100 -0.097 0.000 1.130 200 Y CB -0.533 37.821 38.460 -0.177 0.000 0.959 200 Y HN 0.054 nan 8.280 nan 0.000 0.499 201 Y N -1.676 118.639 120.300 0.025 0.000 2.231 201 Y HA -0.162 4.394 4.550 0.010 0.000 0.294 201 Y C 2.392 178.064 175.900 -0.379 0.000 1.120 201 Y CA 0.656 58.651 58.100 -0.177 0.000 1.141 201 Y CB -0.260 38.169 38.460 -0.052 0.000 1.022 201 Y HN 0.082 nan 8.280 nan 0.000 0.523 202 L N -0.570 120.379 121.223 -0.458 0.000 2.056 202 L HA -0.220 4.126 4.340 0.011 0.000 0.207 202 L C 2.290 178.826 176.870 -0.557 0.000 1.078 202 L CA 1.787 56.161 54.840 -0.777 0.000 0.749 202 L CB -1.394 39.664 42.059 -1.668 0.000 0.901 202 L HN 0.393 nan 8.230 nan 0.000 0.433 203 H N 0.050 118.911 119.070 -0.348 0.000 2.289 203 H HA -0.130 4.432 4.556 0.010 0.000 0.296 203 H C -0.278 174.902 175.328 -0.247 0.000 1.091 203 H CA 1.943 57.871 56.048 -0.200 0.000 1.274 203 H CB -1.529 28.197 29.762 -0.059 0.000 1.364 203 H HN 0.250 nan 8.280 nan 0.000 0.490 204 P HA -0.106 nan 4.420 nan 0.000 0.215 204 P C 1.829 179.007 177.300 -0.204 0.000 1.153 204 P CA 1.141 64.134 63.100 -0.178 0.000 0.853 204 P CB -0.130 31.445 31.700 -0.208 0.000 0.788 205 I N -1.411 119.008 120.570 -0.252 0.000 2.179 205 I HA -0.229 3.947 4.170 0.011 0.000 0.242 205 I C 2.251 178.191 176.117 -0.294 0.000 1.088 205 I CA 1.353 62.489 61.300 -0.274 0.000 1.357 205 I CB -0.735 37.056 38.000 -0.348 0.000 1.051 205 I HN -0.129 nan 8.210 nan 0.000 0.409 206 L N -0.033 120.947 121.223 -0.404 0.000 2.079 206 L HA -0.264 4.082 4.340 0.011 0.000 0.210 206 L C 2.623 179.377 176.870 -0.194 0.000 1.081 206 L CA 1.506 56.082 54.840 -0.440 0.000 0.752 206 L CB -0.657 40.839 42.059 -0.939 0.000 0.896 206 L HN 0.329 nan 8.230 nan 0.000 0.433 207 Q N -0.449 119.231 119.800 -0.200 0.000 2.079 207 Q HA -0.152 4.195 4.340 0.011 0.000 0.200 207 Q C 2.374 178.316 176.000 -0.098 0.000 0.974 207 Q CA 1.124 56.765 55.803 -0.270 0.000 0.840 207 Q CB -0.067 28.355 28.738 -0.527 0.000 0.898 207 Q HN 0.398 nan 8.270 nan 0.000 0.430 208 R N 0.543 120.974 120.500 -0.115 0.000 2.152 208 R HA -0.126 4.220 4.340 0.011 0.000 0.232 208 R C 1.742 178.018 176.300 -0.040 0.000 1.117 208 R CA 1.020 57.075 56.100 -0.075 0.000 0.981 208 R CB 0.031 30.267 30.300 -0.107 0.000 0.870 208 R HN 0.370 nan 8.270 nan 0.000 0.451 209 Q N 0.242 120.018 119.800 -0.040 0.000 2.444 209 Q HA -0.018 4.329 4.340 0.011 0.000 0.206 209 Q C -0.304 175.759 176.000 0.104 0.000 0.948 209 Q CA 0.038 55.846 55.803 0.008 0.000 0.946 209 Q CB 0.477 29.202 28.738 -0.022 0.000 1.027 209 Q HN 0.253 nan 8.270 nan 0.000 0.513 210 Q N 0.418 120.307 119.800 0.148 0.000 2.451 210 Q HA -0.196 4.150 4.340 0.011 0.000 0.305 210 Q C -0.913 175.262 176.000 0.293 0.000 1.345 210 Q CA 0.294 56.237 55.803 0.233 0.000 0.854 210 Q CB -1.552 27.281 28.738 0.159 0.000 1.162 210 Q HN 0.403 nan 8.270 nan 0.000 0.440 211 L N -0.322 121.125 121.223 0.374 0.000 2.387 211 L HA 0.480 4.826 4.340 0.011 0.000 0.266 211 L C 0.474 177.638 176.870 0.489 0.000 1.059 211 L CA -0.782 54.308 54.840 0.417 0.000 0.801 211 L CB 0.829 43.110 42.059 0.370 0.000 1.223 211 L HN 0.004 nan 8.230 nan 0.000 0.456 212 D N 1.117 121.738 120.400 0.369 0.000 2.477 212 D HA 0.266 4.912 4.640 0.011 0.000 0.239 212 D C -1.165 175.322 176.300 0.313 0.000 1.102 212 D CA -0.199 53.925 54.000 0.207 0.000 0.901 212 D CB 0.228 41.108 40.800 0.132 0.000 1.026 212 D HN 0.314 nan 8.370 nan 0.000 0.515 213 Y N 0.368 120.814 120.300 0.242 0.000 2.598 213 Y HA 0.872 5.428 4.550 0.010 0.000 0.340 213 Y C -0.241 175.839 175.900 0.300 0.000 1.038 213 Y CA -1.387 56.892 58.100 0.298 0.000 1.100 213 Y CB 1.462 40.073 38.460 0.252 0.000 1.281 213 Y HN 0.159 nan 8.280 nan 0.000 0.488 214 G N 2.132 111.256 108.800 0.540 0.000 2.638 214 G HA2 0.603 4.569 3.960 0.011 0.000 0.302 214 G HA3 0.603 4.569 3.960 0.011 0.000 0.302 214 G C -1.853 173.243 174.900 0.326 0.000 1.365 214 G CA -0.946 44.371 45.100 0.362 0.000 0.987 214 G HN 0.541 nan 8.290 nan 0.000 0.495 215 I N 1.544 122.179 120.570 0.108 0.000 2.321 215 I HA 0.357 4.534 4.170 0.011 0.000 0.291 215 I C -1.055 174.920 176.117 -0.236 0.000 0.998 215 I CA -1.347 60.011 61.300 0.096 0.000 1.227 215 I CB 0.700 38.840 38.000 0.232 0.000 1.368 215 I HN 0.348 nan 8.210 nan 0.000 0.466 216 Y N 4.875 125.209 120.300 0.055 0.000 2.326 216 Y HA 0.425 4.981 4.550 0.010 0.000 0.331 216 Y C 0.079 175.977 175.900 -0.003 0.000 0.962 216 Y CA -0.899 57.231 58.100 0.051 0.000 1.167 216 Y CB 1.976 40.452 38.460 0.027 0.000 1.148 216 Y HN 0.195 nan 8.280 nan 0.000 0.463 217 V N 5.837 125.813 119.914 0.103 0.000 2.318 217 V HA 0.250 4.376 4.120 0.011 0.000 0.271 217 V C -0.219 175.920 176.094 0.074 0.000 1.030 217 V CA -0.643 61.644 62.300 -0.021 0.000 0.844 217 V CB 0.408 32.063 31.823 -0.279 0.000 1.015 217 V HN 0.496 nan 8.190 nan 0.000 0.460 218 I N 4.511 125.159 120.570 0.129 0.000 2.294 218 I HA 0.216 4.392 4.170 0.011 0.000 0.295 218 I C 0.432 176.668 176.117 0.200 0.000 1.098 218 I CA -0.134 61.249 61.300 0.139 0.000 1.277 218 I CB 0.047 38.108 38.000 0.101 0.000 1.434 218 I HN 0.548 nan 8.210 nan 0.000 0.498 219 N N 5.781 124.604 118.700 0.205 0.000 2.414 219 N HA 0.085 4.832 4.740 0.011 0.000 0.256 219 N C -0.231 175.415 175.510 0.227 0.000 1.029 219 N CA -0.247 52.992 53.050 0.315 0.000 0.948 219 N CB 0.881 39.538 38.487 0.283 0.000 1.102 219 N HN 0.530 nan 8.380 nan 0.000 0.496 220 Q N 2.750 122.686 119.800 0.227 0.000 2.296 220 Q HA 0.455 4.802 4.340 0.011 0.000 0.262 220 Q C -0.658 175.446 176.000 0.172 0.000 0.981 220 Q CA -0.709 55.176 55.803 0.136 0.000 0.905 220 Q CB 0.691 29.457 28.738 0.046 0.000 1.186 220 Q HN 0.739 nan 8.270 nan 0.000 0.399 221 A N 3.127 126.035 122.820 0.145 0.000 2.271 221 A HA 0.811 5.138 4.320 0.011 0.000 0.288 221 A C 0.395 178.056 177.584 0.128 0.000 1.094 221 A CA 0.438 52.557 52.037 0.138 0.000 0.828 221 A CB 0.377 19.451 19.000 0.123 0.000 1.091 221 A HN 1.140 nan 8.150 nan 0.000 0.493 222 G N -0.173 108.694 108.800 0.112 0.000 2.728 222 G HA2 -0.010 3.957 3.960 0.011 0.000 0.294 222 G HA3 -0.010 3.957 3.960 0.011 0.000 0.294 222 G C -0.144 174.818 174.900 0.105 0.000 1.342 222 G CA 0.208 45.367 45.100 0.098 0.000 0.866 222 G HN 1.662 nan 8.290 nan 0.000 0.534 223 E N -1.089 119.165 120.200 0.090 0.000 3.191 223 E HA 0.444 4.800 4.350 0.011 0.000 0.192 223 E C 0.633 177.286 176.600 0.089 0.000 0.972 223 E CA 0.229 56.682 56.400 0.089 0.000 1.266 223 E CB 0.231 29.969 29.700 0.064 0.000 1.076 223 E HN 0.905 nan 8.360 nan 0.000 0.462 224 S N 0.219 115.979 115.700 0.100 0.000 2.719 224 S HA 0.470 4.946 4.470 0.011 0.000 0.285 224 S C 0.747 175.443 174.600 0.161 0.000 1.137 224 S CA -0.926 57.325 58.200 0.085 0.000 1.012 224 S CB 0.643 63.857 63.200 0.022 0.000 1.134 224 S HN 0.140 nan 8.310 nan 0.000 0.544 225 M N 1.593 121.287 119.600 0.156 0.000 2.274 225 M HA 0.073 4.559 4.480 0.011 0.000 0.377 225 M C -0.292 176.279 176.300 0.452 0.000 1.428 225 M CA 0.232 55.702 55.300 0.283 0.000 0.907 225 M CB -1.126 31.628 32.600 0.258 0.000 1.974 225 M HN 0.733 nan 8.290 nan 0.000 0.479 226 F N 4.441 124.538 119.950 0.246 0.000 2.506 226 F HA 0.084 4.616 4.527 0.010 0.000 0.351 226 F C 0.822 176.734 175.800 0.187 0.000 1.136 226 F CA 0.487 58.606 58.000 0.199 0.000 1.298 226 F CB 0.397 39.472 39.000 0.125 0.000 1.145 226 F HN 0.566 nan 8.300 nan 0.000 0.593 227 N N 4.893 123.276 118.700 -0.528 0.000 2.675 227 N HA 0.132 4.878 4.740 0.011 0.000 0.254 227 N C 0.687 175.848 175.510 -0.581 0.000 1.224 227 N CA -0.366 52.377 53.050 -0.511 0.000 0.777 227 N CB 0.460 38.414 38.487 -0.888 0.000 1.256 227 N HN 0.860 nan 8.380 nan 0.000 0.531 228 R N 2.250 122.588 120.500 -0.270 0.000 2.097 228 R HA -0.149 4.198 4.340 0.011 0.000 0.236 228 R C 1.604 177.823 176.300 -0.134 0.000 1.135 228 R CA 2.308 58.361 56.100 -0.077 0.000 0.934 228 R CB -0.190 30.199 30.300 0.148 0.000 0.846 228 R HN 0.442 nan 8.270 nan 0.000 0.431 229 A N 1.088 123.801 122.820 -0.179 0.000 1.883 229 A HA -0.246 4.080 4.320 0.011 0.000 0.217 229 A C 2.166 179.694 177.584 -0.094 0.000 1.186 229 A CA 1.915 53.861 52.037 -0.150 0.000 0.624 229 A CB -0.616 18.250 19.000 -0.224 0.000 0.822 229 A HN 0.490 nan 8.150 nan 0.000 0.444 230 K N -0.442 119.827 120.400 -0.218 0.000 2.057 230 K HA -0.066 4.261 4.320 0.011 0.000 0.207 230 K C 1.860 178.355 176.600 -0.174 0.000 1.049 230 K CA 1.385 57.544 56.287 -0.214 0.000 0.931 230 K CB -0.320 31.965 32.500 -0.359 0.000 0.714 230 K HN 0.483 nan 8.250 nan 0.000 0.440 231 L N 0.897 122.001 121.223 -0.198 0.000 2.131 231 L HA -0.189 4.158 4.340 0.011 0.000 0.210 231 L C 2.264 179.126 176.870 -0.013 0.000 1.092 231 L CA 0.910 55.669 54.840 -0.134 0.000 0.759 231 L CB -0.340 41.631 42.059 -0.148 0.000 0.903 231 L HN 0.222 nan 8.230 nan 0.000 0.435 232 L N -0.642 120.618 121.223 0.062 0.000 2.093 232 L HA -0.178 4.168 4.340 0.011 0.000 0.208 232 L C 2.366 179.341 176.870 0.176 0.000 1.085 232 L CA 0.819 55.792 54.840 0.222 0.000 0.755 232 L CB -0.661 41.535 42.059 0.229 0.000 0.904 232 L HN 0.337 nan 8.230 nan 0.000 0.435 233 N N 0.123 118.862 118.700 0.066 0.000 2.069 233 N HA -0.164 4.583 4.740 0.011 0.000 0.191 233 N C 1.916 177.446 175.510 0.034 0.000 1.031 233 N CA 1.342 54.423 53.050 0.052 0.000 0.852 233 N CB -0.569 37.921 38.487 0.005 0.000 1.018 233 N HN 0.073 nan 8.380 nan 0.000 0.423 234 V N 0.840 120.682 119.914 -0.119 0.000 2.324 234 V HA -0.215 3.911 4.120 0.011 0.000 0.250 234 V C 2.407 178.442 176.094 -0.098 0.000 1.060 234 V CA 2.105 64.231 62.300 -0.290 0.000 1.042 234 V CB -1.304 30.222 31.823 -0.494 0.000 0.650 234 V HN 0.391 nan 8.190 nan 0.000 0.450 235 G N -1.071 107.726 108.800 -0.004 0.000 2.422 235 G HA2 -0.309 3.657 3.960 0.011 0.000 0.218 235 G HA3 -0.309 3.657 3.960 0.011 0.000 0.218 235 G C 1.501 176.353 174.900 -0.079 0.000 1.146 235 G CA 0.947 46.044 45.100 -0.005 0.000 0.769 235 G HN 0.494 nan 8.290 nan 0.000 0.547 236 F N 1.651 121.476 119.950 -0.209 0.000 2.046 236 F HA -0.033 4.500 4.527 0.010 0.000 0.297 236 F C 2.680 178.327 175.800 -0.255 0.000 1.123 236 F CA 2.029 59.735 58.000 -0.490 0.000 1.199 236 F CB -0.201 38.301 39.000 -0.829 0.000 0.972 236 F HN 0.015 nan 8.300 nan 0.000 0.474 237 K N -0.092 120.232 120.400 -0.127 0.000 2.002 237 K HA -0.174 4.153 4.320 0.011 0.000 0.209 237 K C 1.997 178.542 176.600 -0.092 0.000 1.048 237 K CA 1.649 57.875 56.287 -0.102 0.000 0.930 237 K CB -0.411 32.177 32.500 0.147 0.000 0.714 237 K HN 0.271 nan 8.250 nan 0.000 0.438 238 E N 0.627 120.805 120.200 -0.036 0.000 2.118 238 E HA -0.177 4.179 4.350 0.011 0.000 0.195 238 E C 2.006 178.529 176.600 -0.128 0.000 0.992 238 E CA 1.210 57.603 56.400 -0.011 0.000 0.804 238 E CB -0.233 29.494 29.700 0.046 0.000 0.741 238 E HN 0.318 nan 8.360 nan 0.000 0.458 239 A N 1.264 123.864 122.820 -0.367 0.000 1.933 239 A HA -0.130 4.196 4.320 0.011 0.000 0.218 239 A C 2.108 179.682 177.584 -0.017 0.000 1.175 239 A CA 0.872 52.559 52.037 -0.582 0.000 0.628 239 A CB -0.370 18.099 19.000 -0.885 0.000 0.814 239 A HN 0.145 nan 8.150 nan 0.000 0.444 240 L N -0.197 120.987 121.223 -0.065 0.000 2.353 240 L HA -0.091 4.256 4.340 0.011 0.000 0.220 240 L C 2.008 178.898 176.870 0.032 0.000 1.133 240 L CA 1.604 56.444 54.840 0.001 0.000 0.798 240 L CB -1.096 40.840 42.059 -0.205 0.000 0.922 240 L HN 0.471 nan 8.230 nan 0.000 0.445 241 K N -0.608 119.816 120.400 0.041 0.000 2.228 241 K HA -0.103 4.223 4.320 0.011 0.000 0.202 241 K C 1.393 178.057 176.600 0.106 0.000 1.051 241 K CA 0.823 57.147 56.287 0.063 0.000 0.960 241 K CB 0.207 32.748 32.500 0.069 0.000 0.743 241 K HN 0.214 nan 8.250 nan 0.000 0.458 242 D N -1.067 119.443 120.400 0.183 0.000 2.162 242 D HA -0.006 4.641 4.640 0.011 0.000 0.205 242 D C -0.161 176.274 176.300 0.223 0.000 0.964 242 D CA 1.032 55.172 54.000 0.234 0.000 0.847 242 D CB 0.279 41.320 40.800 0.401 0.000 0.988 242 D HN 0.003 nan 8.370 nan 0.000 0.480 243 Y N 0.082 120.364 120.300 -0.030 0.000 2.689 243 Y HA 0.136 4.693 4.550 0.011 0.000 0.333 243 Y C -1.397 174.332 175.900 -0.285 0.000 1.208 243 Y CA -1.428 56.502 58.100 -0.283 0.000 1.055 243 Y CB 1.230 39.290 38.460 -0.668 0.000 1.304 243 Y HN -0.189 nan 8.280 nan 0.000 0.455 244 D N 2.299 122.210 120.400 -0.816 0.000 2.713 244 D HA 0.070 4.716 4.640 0.011 0.000 0.229 244 D C -0.955 175.052 176.300 -0.488 0.000 1.136 244 D CA 0.035 53.708 54.000 -0.545 0.000 1.010 244 D CB -0.849 39.655 40.800 -0.492 0.000 1.084 244 D HN 0.328 nan 8.370 nan 0.000 0.495 245 Y N 1.500 121.700 120.300 -0.166 0.000 2.359 245 Y HA 0.059 4.615 4.550 0.011 0.000 0.330 245 Y C 1.569 177.366 175.900 -0.171 0.000 1.143 245 Y CA -0.518 57.481 58.100 -0.170 0.000 1.318 245 Y CB 0.765 39.016 38.460 -0.348 0.000 1.234 245 Y HN 0.271 nan 8.280 nan 0.000 0.522 246 N N 0.244 118.955 118.700 0.019 0.000 2.187 246 N HA 0.167 4.914 4.740 0.011 0.000 0.212 246 N C -0.957 174.592 175.510 0.065 0.000 1.152 246 N CA -0.221 52.878 53.050 0.081 0.000 0.872 246 N CB 0.604 39.135 38.487 0.073 0.000 1.025 246 N HN 0.396 nan 8.380 nan 0.000 0.514 247 c N 0.167 118.652 118.600 -0.191 0.000 2.891 247 c HA 0.704 5.280 4.570 0.011 0.000 0.342 247 c C -2.065 171.643 174.090 -0.638 0.000 1.126 247 c CA -1.045 55.190 56.329 -0.156 0.000 1.322 247 c CB -0.183 42.334 42.510 0.011 0.000 1.763 247 c HN 0.277 nan 8.230 nan 0.000 0.491 248 F N 4.556 124.478 119.950 -0.047 0.000 2.507 248 F HA 0.582 5.115 4.527 0.010 0.000 0.328 248 F C 0.050 175.594 175.800 -0.427 0.000 1.136 248 F CA -0.710 57.084 58.000 -0.344 0.000 0.930 248 F CB 1.982 40.681 39.000 -0.502 0.000 1.166 248 F HN 0.317 nan 8.300 nan 0.000 0.436 249 V N 4.643 124.365 119.914 -0.319 0.000 2.347 249 V HA 0.339 4.465 4.120 0.011 0.000 0.280 249 V C -0.614 175.319 176.094 -0.267 0.000 1.021 249 V CA -0.781 61.412 62.300 -0.178 0.000 0.847 249 V CB 0.809 32.629 31.823 -0.005 0.000 0.990 249 V HN 0.474 nan 8.190 nan 0.000 0.444 250 F N 3.348 123.393 119.950 0.158 0.000 2.391 250 F HA 0.573 5.106 4.527 0.010 0.000 0.359 250 F C 0.637 176.488 175.800 0.084 0.000 1.122 250 F CA -0.050 58.042 58.000 0.153 0.000 1.120 250 F CB 1.714 40.854 39.000 0.234 0.000 1.142 250 F HN 0.428 nan 8.300 nan 0.000 0.483 251 S N 3.041 118.879 115.700 0.229 0.000 2.672 251 S HA 0.332 4.809 4.470 0.011 0.000 0.291 251 S C -0.899 173.781 174.600 0.133 0.000 1.145 251 S CA -1.032 57.285 58.200 0.194 0.000 1.013 251 S CB 0.528 63.922 63.200 0.322 0.000 1.017 251 S HN 0.482 nan 8.310 nan 0.000 0.487 252 D N 2.649 123.137 120.400 0.146 0.000 2.419 252 D HA 0.022 4.669 4.640 0.011 0.000 0.236 252 D C 1.826 178.178 176.300 0.086 0.000 1.165 252 D CA 0.025 54.099 54.000 0.124 0.000 0.882 252 D CB 0.924 41.811 40.800 0.145 0.000 1.201 252 D HN 0.403 nan 8.370 nan 0.000 0.443 253 V N -0.116 119.822 119.914 0.041 0.000 2.759 253 V HA -0.199 3.927 4.120 0.011 0.000 0.256 253 V C 1.299 177.514 176.094 0.202 0.000 1.080 253 V CA 1.638 63.941 62.300 0.004 0.000 1.101 253 V CB -0.773 31.116 31.823 0.111 0.000 0.698 253 V HN 0.498 nan 8.190 nan 0.000 0.477 254 D N -0.402 120.086 120.400 0.147 0.000 2.340 254 D HA 0.144 4.790 4.640 0.011 0.000 0.217 254 D C 0.333 176.676 176.300 0.072 0.000 1.081 254 D CA -0.011 53.997 54.000 0.013 0.000 0.842 254 D CB -0.270 40.434 40.800 -0.160 0.000 0.934 254 D HN 0.447 nan 8.370 nan 0.000 0.511 255 L N 0.590 121.960 121.223 0.246 0.000 2.287 255 L HA 0.431 4.778 4.340 0.011 0.000 0.287 255 L C -0.845 176.181 176.870 0.259 0.000 1.022 255 L CA -0.992 53.985 54.840 0.229 0.000 0.814 255 L CB 1.547 43.742 42.059 0.226 0.000 1.217 255 L HN -0.168 nan 8.230 nan 0.000 0.420 256 I N 5.870 126.535 120.570 0.158 0.000 2.436 256 I HA 0.400 4.576 4.170 0.011 0.000 0.289 256 I C -2.104 174.022 176.117 0.015 0.000 1.010 256 I CA -2.168 59.154 61.300 0.037 0.000 1.098 256 I CB 1.874 39.842 38.000 -0.054 0.000 1.266 256 I HN 0.325 nan 8.210 nan 0.000 0.434 257 P HA 0.178 nan 4.420 nan 0.000 0.271 257 P C -0.173 177.096 177.300 -0.052 0.000 1.218 257 P CA -0.209 62.912 63.100 0.035 0.000 0.780 257 P CB 0.940 32.697 31.700 0.096 0.000 0.901 258 M N 0.689 120.270 119.600 -0.031 0.000 2.333 258 M HA 0.164 4.651 4.480 0.011 0.000 0.257 258 M C 0.487 176.753 176.300 -0.057 0.000 1.078 258 M CA 0.284 55.540 55.300 -0.074 0.000 1.005 258 M CB 0.090 32.645 32.600 -0.075 0.000 1.444 258 M HN 0.306 nan 8.290 nan 0.000 0.496 259 N N 0.673 119.358 118.700 -0.024 0.000 2.478 259 N HA 0.066 4.812 4.740 0.011 0.000 0.291 259 N C -0.812 174.705 175.510 0.012 0.000 1.090 259 N CA -0.117 52.938 53.050 0.008 0.000 0.911 259 N CB 1.383 39.892 38.487 0.038 0.000 1.546 259 N HN 0.067 nan 8.380 nan 0.000 0.500 260 D N 1.405 121.782 120.400 -0.038 0.000 2.378 260 D HA -0.072 4.575 4.640 0.011 0.000 0.227 260 D C 0.733 176.970 176.300 -0.106 0.000 1.012 260 D CA 0.994 54.936 54.000 -0.098 0.000 0.905 260 D CB -0.175 40.531 40.800 -0.157 0.000 0.895 260 D HN 0.593 nan 8.370 nan 0.000 0.532 261 H N -0.537 118.541 119.070 0.013 0.000 2.529 261 H HA 0.085 4.647 4.556 0.011 0.000 0.277 261 H C 0.419 175.787 175.328 0.067 0.000 0.999 261 H CA 0.541 56.611 56.048 0.037 0.000 1.256 261 H CB -0.062 29.716 29.762 0.027 0.000 1.402 261 H HN -0.007 nan 8.280 nan 0.000 0.566 262 N N 1.712 120.509 118.700 0.162 0.000 2.671 262 N HA -0.047 4.699 4.740 0.011 0.000 0.274 262 N C -0.892 174.746 175.510 0.214 0.000 1.188 262 N CA 0.032 53.172 53.050 0.150 0.000 1.065 262 N CB -0.195 38.364 38.487 0.121 0.000 1.415 262 N HN 0.087 nan 8.380 nan 0.000 0.511 263 T N 3.482 118.169 114.554 0.221 0.000 2.853 263 T HA -0.030 4.326 4.350 0.011 0.000 0.298 263 T C 0.337 175.211 174.700 0.290 0.000 0.978 263 T CA 0.216 62.457 62.100 0.236 0.000 1.152 263 T CB 0.095 69.078 68.868 0.192 0.000 0.914 263 T HN 0.233 nan 8.240 nan 0.000 0.539 264 Y N 4.636 124.943 120.300 0.012 0.000 2.851 264 Y HA 0.241 4.797 4.550 0.010 0.000 0.369 264 Y C 1.228 177.133 175.900 0.009 0.000 1.226 264 Y CA -0.832 57.277 58.100 0.014 0.000 1.949 264 Y CB -0.721 37.717 38.460 -0.036 0.000 2.059 264 Y HN 0.583 nan 8.280 nan 0.000 0.420 265 R N -1.727 118.841 120.500 0.114 0.000 2.906 265 R HA 0.795 5.142 4.340 0.011 0.000 0.258 265 R C -1.324 175.046 176.300 0.116 0.000 1.156 265 R CA -0.788 55.298 56.100 -0.022 0.000 0.996 265 R CB 0.481 30.518 30.300 -0.438 0.000 1.259 265 R HN 0.125 nan 8.270 nan 0.000 0.462 266 c N 0.485 119.106 118.600 0.034 0.000 2.398 266 c HA 0.678 5.254 4.570 0.011 0.000 0.364 266 c C -0.469 173.665 174.090 0.073 0.000 1.219 266 c CA -0.235 56.212 56.329 0.196 0.000 2.312 266 c CB -0.025 42.590 42.510 0.175 0.000 2.428 266 c HN 0.549 nan 8.230 nan 0.000 0.564 267 F N 0.063 120.064 119.950 0.083 0.000 2.790 267 F HA 0.369 4.903 4.527 0.010 0.000 0.386 267 F C 1.647 177.502 175.800 0.092 0.000 1.206 267 F CA -0.622 57.426 58.000 0.080 0.000 1.109 267 F CB 0.319 39.361 39.000 0.070 0.000 1.469 267 F HN 0.543 nan 8.300 nan 0.000 0.513 268 S N -1.224 114.644 115.700 0.280 0.000 2.481 268 S HA 0.069 4.546 4.470 0.011 0.000 0.231 268 S C 0.277 174.974 174.600 0.163 0.000 0.996 268 S CA 0.445 58.751 58.200 0.176 0.000 0.942 268 S CB -0.183 63.101 63.200 0.139 0.000 0.768 268 S HN 0.474 nan 8.310 nan 0.000 0.520 269 Q N 0.813 120.729 119.800 0.193 0.000 2.413 269 Q HA 0.503 4.849 4.340 0.011 0.000 0.276 269 Q C -3.142 172.962 176.000 0.174 0.000 1.099 269 Q CA -2.536 53.348 55.803 0.136 0.000 0.814 269 Q CB 1.508 30.297 28.738 0.086 0.000 1.379 269 Q HN 0.021 nan 8.270 nan 0.000 0.436 270 P HA -0.007 nan 4.420 nan 0.000 0.262 270 P C -0.610 176.851 177.300 0.267 0.000 1.182 270 P CA 0.420 63.662 63.100 0.236 0.000 0.761 270 P CB 0.392 32.175 31.700 0.139 0.000 0.795 271 R N 3.193 123.864 120.500 0.284 0.000 2.294 271 R HA 0.280 4.626 4.340 0.011 0.000 0.319 271 R C -0.524 175.847 176.300 0.118 0.000 0.984 271 R CA -0.506 55.667 56.100 0.121 0.000 0.861 271 R CB 0.487 30.743 30.300 -0.073 0.000 1.104 271 R HN 0.568 nan 8.270 nan 0.000 0.451 272 H N 5.836 124.876 119.070 -0.050 0.000 2.594 272 H HA 0.204 4.766 4.556 0.010 0.000 0.304 272 H C 0.352 175.540 175.328 -0.233 0.000 1.068 272 H CA -0.414 55.468 56.048 -0.276 0.000 1.308 272 H CB 1.002 30.684 29.762 -0.133 0.000 1.409 272 H HN 0.702 nan 8.280 nan 0.000 0.460 273 I N 2.907 123.178 120.570 -0.499 0.000 2.556 273 I HA -0.121 4.056 4.170 0.011 0.000 0.251 273 I C 1.230 177.094 176.117 -0.422 0.000 1.105 273 I CA 0.340 61.381 61.300 -0.431 0.000 1.436 273 I CB 0.111 37.841 38.000 -0.450 0.000 1.139 273 I HN 0.483 nan 8.210 nan 0.000 0.438 274 S N 1.223 116.628 115.700 -0.490 0.000 4.139 274 S HA 0.188 4.664 4.470 0.011 0.000 0.215 274 S C 1.002 175.425 174.600 -0.295 0.000 1.390 274 S CA -0.459 57.593 58.200 -0.247 0.000 0.885 274 S CB -0.045 63.109 63.200 -0.076 0.000 1.560 274 S HN 0.069 nan 8.310 nan 0.000 0.449 275 V N 1.232 120.998 119.914 -0.246 0.000 2.346 275 V HA 0.128 4.254 4.120 0.011 0.000 0.244 275 V C 1.600 177.751 176.094 0.095 0.000 1.037 275 V CA 1.561 63.810 62.300 -0.086 0.000 1.029 275 V CB -0.679 31.108 31.823 -0.060 0.000 0.663 275 V HN 0.904 nan 8.190 nan 0.000 0.454 276 A N 0.389 123.287 122.820 0.131 0.000 2.802 276 A HA 0.659 4.985 4.320 0.011 0.000 0.344 276 A C -0.245 177.545 177.584 0.343 0.000 1.215 276 A CA -0.369 51.815 52.037 0.244 0.000 0.821 276 A CB -0.053 19.096 19.000 0.248 0.000 1.099 276 A HN 0.364 nan 8.150 nan 0.000 0.479 277 M N 1.702 121.457 119.600 0.259 0.000 2.211 277 M HA 0.142 4.628 4.480 0.011 0.000 0.356 277 M C 1.062 177.235 176.300 -0.211 0.000 1.216 277 M CA -0.459 54.924 55.300 0.138 0.000 1.134 277 M CB 0.975 33.681 32.600 0.177 0.000 1.564 277 M HN 0.744 nan 8.290 nan 0.000 0.463 278 D N 2.063 122.224 120.400 -0.399 0.000 2.228 278 D HA -0.243 4.404 4.640 0.011 0.000 0.203 278 D C 1.455 177.391 176.300 -0.606 0.000 0.988 278 D CA 1.496 54.925 54.000 -0.953 0.000 0.864 278 D CB -0.385 40.157 40.800 -0.430 0.000 0.928 278 D HN 0.626 nan 8.370 nan 0.000 0.469 279 K N -0.200 119.927 120.400 -0.456 0.000 2.209 279 K HA -0.104 4.223 4.320 0.011 0.000 0.204 279 K C 0.365 176.550 176.600 -0.692 0.000 1.048 279 K CA 0.672 56.604 56.287 -0.591 0.000 0.940 279 K CB -0.184 31.873 32.500 -0.738 0.000 0.729 279 K HN 0.239 nan 8.250 nan 0.000 0.451 280 F N 0.316 120.135 119.950 -0.219 0.000 2.908 280 F HA 0.285 4.819 4.527 0.011 0.000 0.328 280 F C 0.865 176.554 175.800 -0.185 0.000 1.211 280 F CA -0.155 57.746 58.000 -0.165 0.000 1.291 280 F CB 1.094 40.022 39.000 -0.120 0.000 0.962 280 F HN 0.124 nan 8.300 nan 0.000 0.505 281 G N 0.158 108.843 108.800 -0.192 0.000 2.321 281 G HA2 -0.375 3.592 3.960 0.011 0.000 0.287 281 G HA3 -0.375 3.592 3.960 0.011 0.000 0.287 281 G C 0.379 175.256 174.900 -0.039 0.000 1.018 281 G CA 0.360 45.351 45.100 -0.182 0.000 0.855 281 G HN 0.599 nan 8.290 nan 0.000 0.507 282 F N -1.923 118.077 119.950 0.083 0.000 3.071 282 F HA -0.227 4.306 4.527 0.011 0.000 0.295 282 F C 0.827 176.666 175.800 0.065 0.000 0.919 282 F CA 0.854 58.895 58.000 0.068 0.000 1.050 282 F CB -1.932 37.088 39.000 0.034 0.000 1.040 282 F HN 0.493 nan 8.300 nan 0.000 0.692 283 S N -0.323 115.491 115.700 0.190 0.000 2.579 283 S HA 0.677 5.153 4.470 0.011 0.000 0.272 283 S C -0.672 173.964 174.600 0.060 0.000 1.141 283 S CA -1.042 57.228 58.200 0.116 0.000 0.843 283 S CB 2.173 65.419 63.200 0.076 0.000 1.122 283 S HN 0.111 nan 8.310 nan 0.000 0.468 284 L N 3.951 125.183 121.223 0.014 0.000 2.490 284 L HA 0.245 4.591 4.340 0.011 0.000 0.274 284 L C -1.079 175.626 176.870 -0.276 0.000 1.201 284 L CA -1.204 53.592 54.840 -0.073 0.000 0.869 284 L CB -0.118 41.932 42.059 -0.015 0.000 1.123 284 L HN 0.472 nan 8.230 nan 0.000 0.484 285 P HA -0.074 nan 4.420 nan 0.000 0.225 285 P C -1.106 176.096 177.300 -0.163 0.000 1.156 285 P CA 1.015 63.677 63.100 -0.730 0.000 0.787 285 P CB 0.070 30.786 31.700 -1.639 0.000 0.802 286 Y N -7.142 112.970 120.300 -0.313 0.000 2.583 286 Y HA 0.318 4.874 4.550 0.010 0.000 0.330 286 Y C 0.661 176.492 175.900 -0.114 0.000 1.185 286 Y CA -1.112 56.882 58.100 -0.177 0.000 1.107 286 Y CB 0.008 38.365 38.460 -0.172 0.000 1.344 286 Y HN -0.392 nan 8.280 nan 0.000 0.463 287 V N 1.656 121.572 119.914 0.003 0.000 2.469 287 V HA -0.249 3.877 4.120 0.011 0.000 0.251 287 V C 1.233 177.219 176.094 -0.180 0.000 1.064 287 V CA 2.531 64.800 62.300 -0.053 0.000 1.066 287 V CB -0.347 31.483 31.823 0.012 0.000 0.667 287 V HN 0.933 nan 8.190 nan 0.000 0.461 288 Q N -1.177 118.465 119.800 -0.263 0.000 2.373 288 Q HA 0.073 4.420 4.340 0.011 0.000 0.206 288 Q C 0.066 175.465 176.000 -1.001 0.000 0.942 288 Q CA -0.030 55.253 55.803 -0.867 0.000 0.953 288 Q CB -0.224 28.137 28.738 -0.627 0.000 1.022 288 Q HN 0.742 nan 8.270 nan 0.000 0.502 289 Y N -0.040 119.601 120.300 -1.098 0.000 2.436 289 Y HA 0.166 4.722 4.550 0.010 0.000 0.336 289 Y C -0.191 175.248 175.900 -0.769 0.000 1.049 289 Y CA -0.935 56.488 58.100 -1.128 0.000 1.294 289 Y CB 0.222 37.902 38.460 -1.300 0.000 1.179 289 Y HN 0.114 nan 8.280 nan 0.000 0.520 290 F N 4.661 123.897 119.950 -1.190 0.000 2.775 290 F HA 0.477 5.010 4.527 0.011 0.000 0.313 290 F C 0.771 176.061 175.800 -0.849 0.000 1.121 290 F CA -0.467 56.895 58.000 -1.064 0.000 1.206 290 F CB -0.025 38.697 39.000 -0.464 0.000 1.052 290 F HN 0.624 nan 8.300 nan 0.000 0.524 291 G N -0.361 107.615 108.800 -1.373 0.000 2.588 291 G HA2 0.446 4.412 3.960 0.011 0.000 0.281 291 G HA3 0.446 4.412 3.960 0.011 0.000 0.281 291 G C 0.787 175.488 174.900 -0.333 0.000 1.236 291 G CA 0.202 44.894 45.100 -0.680 0.000 0.969 291 G HN 0.788 nan 8.290 nan 0.000 0.504 292 G N -1.739 107.045 108.800 -0.027 0.000 3.594 292 G HA2 -0.164 3.802 3.960 0.011 0.000 0.285 292 G HA3 -0.164 3.802 3.960 0.011 0.000 0.285 292 G C -0.022 174.884 174.900 0.009 0.000 1.551 292 G CA 0.587 45.730 45.100 0.073 0.000 1.061 292 G HN 1.699 nan 8.290 nan 0.000 0.624 293 V N 1.812 121.675 119.914 -0.084 0.000 2.531 293 V HA 0.752 4.879 4.120 0.011 0.000 0.301 293 V C 0.211 176.151 176.094 -0.256 0.000 1.034 293 V CA 0.279 62.511 62.300 -0.115 0.000 0.865 293 V CB 1.396 33.136 31.823 -0.138 0.000 0.995 293 V HN 1.659 nan 8.190 nan 0.000 0.424 294 S N 2.878 118.471 115.700 -0.178 0.000 2.661 294 S HA 1.000 5.476 4.470 0.011 0.000 0.285 294 S C -0.708 173.934 174.600 0.070 0.000 1.138 294 S CA -0.430 57.624 58.200 -0.242 0.000 0.855 294 S CB 2.479 65.260 63.200 -0.699 0.000 1.136 294 S HN 1.719 nan 8.310 nan 0.000 0.484 295 A N 0.699 123.626 122.820 0.178 0.000 2.437 295 A HA 0.733 5.059 4.320 0.011 0.000 0.293 295 A C -1.792 176.036 177.584 0.406 0.000 1.038 295 A CA -0.525 51.678 52.037 0.276 0.000 0.708 295 A CB 0.841 19.926 19.000 0.142 0.000 1.251 295 A HN 0.679 nan 8.150 nan 0.000 0.409 296 L N 1.730 123.255 121.223 0.503 0.000 2.381 296 L HA 0.649 4.995 4.340 0.011 0.000 0.268 296 L C 0.972 178.113 176.870 0.451 0.000 0.997 296 L CA -0.184 54.953 54.840 0.494 0.000 0.818 296 L CB 2.087 44.515 42.059 0.616 0.000 1.310 296 L HN 0.871 nan 8.230 nan 0.000 0.416 297 S N 1.288 117.207 115.700 0.365 0.000 2.596 297 S HA 0.143 4.619 4.470 0.011 0.000 0.260 297 S C 1.121 175.989 174.600 0.446 0.000 1.336 297 S CA -0.098 58.307 58.200 0.341 0.000 0.993 297 S CB 0.599 63.950 63.200 0.251 0.000 0.923 297 S HN 0.715 nan 8.310 nan 0.000 0.567 298 K N 0.248 120.936 120.400 0.480 0.000 2.057 298 K HA -0.188 4.138 4.320 0.011 0.000 0.207 298 K C 2.139 178.958 176.600 0.365 0.000 1.049 298 K CA 1.698 58.322 56.287 0.562 0.000 0.931 298 K CB -0.346 32.475 32.500 0.535 0.000 0.714 298 K HN 0.644 nan 8.250 nan 0.000 0.440 299 Q N 0.770 120.730 119.800 0.267 0.000 2.020 299 Q HA -0.178 4.169 4.340 0.011 0.000 0.202 299 Q C 2.094 178.185 176.000 0.151 0.000 0.982 299 Q CA 1.864 57.775 55.803 0.180 0.000 0.838 299 Q CB -0.276 28.548 28.738 0.143 0.000 0.899 299 Q HN 0.403 nan 8.270 nan 0.000 0.423 300 Q N -0.762 119.146 119.800 0.180 0.000 2.096 300 Q HA -0.161 4.186 4.340 0.011 0.000 0.204 300 Q C 1.857 177.924 176.000 0.113 0.000 0.982 300 Q CA 1.404 57.294 55.803 0.145 0.000 0.850 300 Q CB -0.301 28.553 28.738 0.193 0.000 0.901 300 Q HN 0.346 nan 8.270 nan 0.000 0.422 301 F N 0.668 120.612 119.950 -0.010 0.000 2.134 301 F HA -0.213 4.320 4.527 0.010 0.000 0.299 301 F C 1.717 177.336 175.800 -0.301 0.000 1.097 301 F CA 0.865 58.740 58.000 -0.209 0.000 1.264 301 F CB -0.034 38.739 39.000 -0.378 0.000 1.001 301 F HN 0.026 nan 8.300 nan 0.000 0.479 302 L N 0.447 121.630 121.223 -0.066 0.000 2.046 302 L HA -0.189 4.157 4.340 0.011 0.000 0.208 302 L C 2.851 179.632 176.870 -0.148 0.000 1.077 302 L CA 2.115 56.885 54.840 -0.118 0.000 0.747 302 L CB -1.688 40.403 42.059 0.053 0.000 0.896 302 L HN 0.394 nan 8.230 nan 0.000 0.432 303 S N -0.532 115.116 115.700 -0.087 0.000 2.469 303 S HA -0.110 4.366 4.470 0.011 0.000 0.238 303 S C 1.513 176.047 174.600 -0.110 0.000 0.998 303 S CA 1.014 59.171 58.200 -0.071 0.000 0.957 303 S CB -0.688 62.496 63.200 -0.027 0.000 0.764 303 S HN 0.593 nan 8.310 nan 0.000 0.514 304 I N -2.066 118.390 120.570 -0.190 0.000 3.927 304 I HA 0.408 4.584 4.170 0.011 0.000 0.332 304 I C 0.487 176.450 176.117 -0.257 0.000 1.485 304 I CA -0.334 60.856 61.300 -0.183 0.000 1.131 304 I CB -0.788 37.109 38.000 -0.171 0.000 1.092 304 I HN 0.309 nan 8.210 nan 0.000 0.410 305 N N 2.079 120.597 118.700 -0.303 0.000 2.747 305 N HA -0.187 4.560 4.740 0.011 0.000 0.249 305 N C 0.840 176.034 175.510 -0.527 0.000 1.107 305 N CA 0.355 53.215 53.050 -0.316 0.000 0.707 305 N CB -0.932 37.447 38.487 -0.179 0.000 1.054 305 N HN 0.970 nan 8.380 nan 0.000 0.555 306 G N -0.711 107.476 108.800 -1.022 0.000 2.569 306 G HA2 -0.313 3.654 3.960 0.011 0.000 0.259 306 G HA3 -0.313 3.654 3.960 0.011 0.000 0.259 306 G C -0.374 174.049 174.900 -0.796 0.000 1.263 306 G CA 0.299 44.345 45.100 -1.758 0.000 0.928 306 G HN 0.271 nan 8.290 nan 0.000 0.572 307 F N 2.479 122.103 119.950 -0.544 0.000 2.440 307 F HA 0.621 5.154 4.527 0.010 0.000 0.328 307 F C -1.371 174.287 175.800 -0.237 0.000 1.070 307 F CA -2.423 55.370 58.000 -0.346 0.000 1.011 307 F CB 0.970 39.783 39.000 -0.311 0.000 1.226 307 F HN 0.332 nan 8.300 nan 0.000 0.491 308 P HA 0.095 nan 4.420 nan 0.000 0.271 308 P C -0.326 176.978 177.300 0.006 0.000 1.216 308 P CA -0.013 63.107 63.100 0.033 0.000 0.776 308 P CB 1.071 32.836 31.700 0.109 0.000 0.881 309 N N 2.065 120.765 118.700 -0.001 0.000 2.356 309 N HA 0.012 4.759 4.740 0.011 0.000 0.178 309 N C 0.702 176.115 175.510 -0.163 0.000 1.075 309 N CA 0.442 53.436 53.050 -0.092 0.000 0.889 309 N CB -0.093 38.375 38.487 -0.033 0.000 0.999 309 N HN 0.523 nan 8.380 nan 0.000 0.464 310 N N -0.106 118.589 118.700 -0.008 0.000 2.370 310 N HA 0.012 4.759 4.740 0.011 0.000 0.198 310 N C -0.747 174.700 175.510 -0.105 0.000 1.156 310 N CA -0.013 53.041 53.050 0.006 0.000 0.839 310 N CB 0.137 38.651 38.487 0.045 0.000 0.989 310 N HN 0.118 nan 8.380 nan 0.000 0.468 311 Y N 0.282 120.398 120.300 -0.306 0.000 2.454 311 Y HA 0.249 4.805 4.550 0.010 0.000 0.345 311 Y C -0.674 175.022 175.900 -0.340 0.000 0.970 311 Y CA -0.974 57.000 58.100 -0.210 0.000 1.204 311 Y CB 0.061 38.409 38.460 -0.186 0.000 1.122 311 Y HN 0.000 nan 8.280 nan 0.000 0.514 312 W N 2.329 123.676 121.300 0.078 0.000 2.529 312 W HA 0.645 5.311 4.660 0.009 0.000 0.321 312 W C 0.370 176.951 176.519 0.104 0.000 1.047 312 W CA -0.504 56.888 57.345 0.078 0.000 1.216 312 W CB 1.634 31.120 29.460 0.044 0.000 1.357 312 W HN 0.856 nan 8.180 nan 0.000 0.489 313 G N 1.556 110.579 108.800 0.370 0.000 2.710 313 G HA2 -0.228 3.739 3.960 0.011 0.000 0.668 313 G HA3 -0.228 3.739 3.960 0.011 0.000 0.668 313 G C -1.301 173.778 174.900 0.298 0.000 1.320 313 G CA -1.149 44.147 45.100 0.327 0.000 0.860 313 G HN 0.736 nan 8.290 nan 0.000 0.538 314 W N 1.071 122.458 121.300 0.144 0.000 2.137 314 W HA 0.515 5.181 4.660 0.010 0.000 0.344 314 W C 0.959 177.530 176.519 0.087 0.000 1.286 314 W CA 2.190 59.605 57.345 0.116 0.000 1.240 314 W CB 0.584 30.097 29.460 0.088 0.000 1.141 314 W HN 2.478 nan 8.180 nan 0.000 0.579 315 G N 2.429 110.468 108.800 -1.268 0.000 2.757 315 G HA2 0.343 4.310 3.960 0.011 0.000 0.686 315 G HA3 0.343 4.310 3.960 0.011 0.000 0.686 315 G C 0.621 175.225 174.900 -0.493 0.000 1.452 315 G CA 0.240 44.576 45.100 -1.273 0.000 0.922 315 G HN 2.209 nan 8.290 nan 0.000 0.588 316 G N 0.397 108.946 108.800 -0.417 0.000 2.363 316 G HA2 -0.208 3.758 3.960 0.011 0.000 0.238 316 G HA3 -0.208 3.758 3.960 0.011 0.000 0.238 316 G C 1.437 176.099 174.900 -0.396 0.000 1.062 316 G CA 1.435 46.420 45.100 -0.192 0.000 0.629 316 G HN 2.229 nan 8.290 nan 0.000 0.514 317 E N 2.151 121.987 120.200 -0.606 0.000 2.110 317 E HA -0.166 4.190 4.350 0.011 0.000 0.193 317 E C 1.810 178.035 176.600 -0.626 0.000 0.988 317 E CA 2.176 57.990 56.400 -0.976 0.000 0.804 317 E CB -0.663 28.641 29.700 -0.661 0.000 0.745 317 E HN 0.593 nan 8.360 nan 0.000 0.458 318 D N 1.136 121.287 120.400 -0.415 0.000 2.183 318 D HA -0.168 4.478 4.640 0.011 0.000 0.203 318 D C 1.325 177.513 176.300 -0.187 0.000 0.969 318 D CA 0.976 54.800 54.000 -0.292 0.000 0.842 318 D CB -0.493 40.162 40.800 -0.243 0.000 0.957 318 D HN 0.158 nan 8.370 nan 0.000 0.484 319 D N 0.822 121.131 120.400 -0.152 0.000 2.149 319 D HA -0.153 4.493 4.640 0.011 0.000 0.201 319 D C 1.674 177.940 176.300 -0.056 0.000 0.972 319 D CA 0.870 54.842 54.000 -0.046 0.000 0.835 319 D CB -0.198 40.615 40.800 0.022 0.000 0.966 319 D HN 0.347 nan 8.370 nan 0.000 0.476 320 D N 1.078 121.371 120.400 -0.178 0.000 2.097 320 D HA -0.130 4.516 4.640 0.011 0.000 0.195 320 D C 2.321 178.523 176.300 -0.163 0.000 0.989 320 D CA 0.597 54.508 54.000 -0.148 0.000 0.827 320 D CB 0.033 40.627 40.800 -0.344 0.000 0.966 320 D HN 0.176 nan 8.370 nan 0.000 0.456 321 I N 0.063 120.471 120.570 -0.270 0.000 2.286 321 I HA -0.279 3.898 4.170 0.011 0.000 0.248 321 I C 2.441 178.373 176.117 -0.310 0.000 1.115 321 I CA 0.849 61.972 61.300 -0.295 0.000 1.392 321 I CB -0.425 37.304 38.000 -0.452 0.000 1.065 321 I HN 0.106 nan 8.210 nan 0.000 0.418 322 Y N 2.339 122.386 120.300 -0.422 0.000 2.097 322 Y HA -0.321 4.236 4.550 0.011 0.000 0.282 322 Y C 2.460 178.126 175.900 -0.390 0.000 1.152 322 Y CA 1.871 59.676 58.100 -0.491 0.000 1.136 322 Y CB -0.347 37.914 38.460 -0.331 0.000 0.975 322 Y HN 0.195 nan 8.280 nan 0.000 0.498 323 N N 0.498 119.118 118.700 -0.134 0.000 2.061 323 N HA -0.201 4.545 4.740 0.011 0.000 0.193 323 N C 1.872 177.144 175.510 -0.396 0.000 1.030 323 N CA 1.901 54.760 53.050 -0.319 0.000 0.856 323 N CB -0.511 37.901 38.487 -0.125 0.000 1.023 323 N HN 0.441 nan 8.380 nan 0.000 0.424 324 R N 0.732 121.131 120.500 -0.168 0.000 2.096 324 R HA -0.090 4.256 4.340 0.011 0.000 0.240 324 R C 2.377 178.580 176.300 -0.163 0.000 1.139 324 R CA 1.052 57.112 56.100 -0.067 0.000 0.952 324 R CB -0.665 29.591 30.300 -0.074 0.000 0.854 324 R HN 0.253 nan 8.270 nan 0.000 0.436 325 L N 0.235 121.269 121.223 -0.315 0.000 2.012 325 L HA -0.220 4.126 4.340 0.011 0.000 0.210 325 L C 2.793 179.467 176.870 -0.327 0.000 1.073 325 L CA 1.508 56.147 54.840 -0.336 0.000 0.748 325 L CB -0.765 40.989 42.059 -0.509 0.000 0.891 325 L HN 0.280 nan 8.230 nan 0.000 0.431 326 A N -0.117 122.412 122.820 -0.484 0.000 1.902 326 A HA -0.187 4.139 4.320 0.011 0.000 0.217 326 A C 2.075 179.509 177.584 -0.251 0.000 1.181 326 A CA 1.340 53.115 52.037 -0.435 0.000 0.623 326 A CB -1.002 17.639 19.000 -0.598 0.000 0.818 326 A HN 0.386 nan 8.150 nan 0.000 0.443 327 F N -1.343 118.519 119.950 -0.146 0.000 2.664 327 F HA -0.063 4.470 4.527 0.010 0.000 0.297 327 F C 1.731 177.476 175.800 -0.091 0.000 1.164 327 F CA 0.428 58.368 58.000 -0.100 0.000 1.472 327 F CB 0.204 39.152 39.000 -0.086 0.000 1.108 327 F HN 0.036 nan 8.300 nan 0.000 0.596 328 R N -0.236 120.292 120.500 0.046 0.000 2.662 328 R HA 0.259 4.606 4.340 0.011 0.000 0.396 328 R C 0.847 177.134 176.300 -0.022 0.000 1.096 328 R CA 0.008 56.113 56.100 0.007 0.000 1.081 328 R CB 0.172 30.460 30.300 -0.019 0.000 1.382 328 R HN 0.106 nan 8.270 nan 0.000 0.580 329 G N 0.677 109.458 108.800 -0.031 0.000 2.187 329 G HA2 -0.335 3.632 3.960 0.011 0.000 0.261 329 G HA3 -0.335 3.632 3.960 0.011 0.000 0.261 329 G C 0.156 175.020 174.900 -0.059 0.000 1.000 329 G CA 0.721 45.797 45.100 -0.040 0.000 0.718 329 G HN 0.274 nan 8.290 nan 0.000 0.519 330 M N 0.939 120.482 119.600 -0.096 0.000 2.363 330 M HA 0.516 5.002 4.480 0.011 0.000 0.343 330 M C 0.715 176.921 176.300 -0.156 0.000 1.165 330 M CA -0.312 54.929 55.300 -0.098 0.000 1.046 330 M CB 1.849 34.392 32.600 -0.094 0.000 1.648 330 M HN 0.361 nan 8.290 nan 0.000 0.452 331 S N 1.234 116.868 115.700 -0.111 0.000 2.739 331 S HA 0.758 5.234 4.470 0.011 0.000 0.306 331 S C -0.517 174.024 174.600 -0.099 0.000 1.115 331 S CA -0.993 57.131 58.200 -0.127 0.000 0.985 331 S CB 1.610 64.772 63.200 -0.064 0.000 1.133 331 S HN 0.467 nan 8.310 nan 0.000 0.541 332 V N 1.752 121.622 119.914 -0.074 0.000 2.427 332 V HA 0.583 4.709 4.120 0.011 0.000 0.286 332 V C 0.319 176.444 176.094 0.052 0.000 1.034 332 V CA -0.486 61.825 62.300 0.018 0.000 0.893 332 V CB 1.387 33.260 31.823 0.084 0.000 0.982 332 V HN 0.984 nan 8.190 nan 0.000 0.452 333 S N 6.106 121.837 115.700 0.051 0.000 2.541 333 S HA 0.742 5.219 4.470 0.011 0.000 0.283 333 S C -0.387 174.171 174.600 -0.071 0.000 1.196 333 S CA -0.621 57.562 58.200 -0.028 0.000 1.062 333 S CB 0.640 63.792 63.200 -0.081 0.000 1.009 333 S HN 0.751 nan 8.310 nan 0.000 0.502 334 R N 2.448 122.891 120.500 -0.096 0.000 2.774 334 R HA 0.570 4.916 4.340 0.011 0.000 0.272 334 R C -2.581 173.638 176.300 -0.134 0.000 1.000 334 R CA -1.788 54.252 56.100 -0.100 0.000 0.906 334 R CB 1.868 32.175 30.300 0.013 0.000 1.227 334 R HN 0.529 nan 8.270 nan 0.000 0.468 335 P HA 0.081 nan 4.420 nan 0.000 0.278 335 P C -1.133 176.144 177.300 -0.039 0.000 1.266 335 P CA -0.590 62.459 63.100 -0.085 0.000 0.807 335 P CB 0.566 32.224 31.700 -0.069 0.000 1.094 336 N N -0.740 117.949 118.700 -0.019 0.000 2.444 336 N HA 0.069 4.816 4.740 0.011 0.000 0.255 336 N C 1.028 176.536 175.510 -0.004 0.000 1.255 336 N CA -0.411 52.634 53.050 -0.009 0.000 0.933 336 N CB 0.700 39.182 38.487 -0.010 0.000 1.143 336 N HN 0.359 nan 8.380 nan 0.000 0.453 337 A N 1.298 124.123 122.820 0.009 0.000 2.131 337 A HA -0.122 4.204 4.320 0.011 0.000 0.220 337 A C 1.959 179.549 177.584 0.010 0.000 1.158 337 A CA 1.247 53.299 52.037 0.025 0.000 0.665 337 A CB -0.553 18.472 19.000 0.041 0.000 0.795 337 A HN 0.592 nan 8.150 nan 0.000 0.460 338 V N 0.032 119.936 119.914 -0.017 0.000 2.492 338 V HA -0.047 4.079 4.120 0.011 0.000 0.241 338 V C 2.141 178.205 176.094 -0.050 0.000 1.041 338 V CA 1.502 63.771 62.300 -0.052 0.000 1.057 338 V CB -0.148 31.640 31.823 -0.059 0.000 0.711 338 V HN 0.654 nan 8.190 nan 0.000 0.468 339 I N 0.153 120.707 120.570 -0.027 0.000 3.111 339 I HA 0.229 4.406 4.170 0.011 0.000 0.272 339 I C 1.733 177.857 176.117 0.012 0.000 1.268 339 I CA 1.769 63.067 61.300 -0.003 0.000 1.467 339 I CB -0.713 37.297 38.000 0.015 0.000 1.087 339 I HN 0.178 nan 8.210 nan 0.000 0.467 340 G N 1.397 110.197 108.800 0.001 0.000 3.371 340 G HA2 0.143 4.109 3.960 0.011 0.000 0.248 340 G HA3 0.143 4.109 3.960 0.011 0.000 0.248 340 G C 0.342 175.262 174.900 0.033 0.000 1.161 340 G CA -0.504 44.598 45.100 0.003 0.000 0.796 340 G HN 0.282 nan 8.290 nan 0.000 0.539 341 K N 0.174 120.589 120.400 0.025 0.000 2.401 341 K HA 0.377 4.704 4.320 0.011 0.000 0.278 341 K C -0.574 176.096 176.600 0.117 0.000 1.018 341 K CA -0.059 56.275 56.287 0.077 0.000 0.981 341 K CB 1.074 33.491 32.500 -0.138 0.000 0.933 341 K HN 0.088 nan 8.250 nan 0.000 0.477 342 C N 1.697 121.133 119.300 0.227 0.000 2.994 342 C HA 0.475 4.941 4.460 0.011 0.000 0.304 342 C C -0.322 174.792 174.990 0.206 0.000 1.273 342 C CA -1.003 58.118 59.018 0.172 0.000 1.537 342 C CB 1.904 29.726 27.740 0.138 0.000 2.001 342 C HN 0.803 nan 8.230 nan 0.000 0.471 343 R N 1.371 121.959 120.500 0.147 0.000 2.589 343 R HA 0.682 5.029 4.340 0.011 0.000 0.293 343 R C -0.945 175.434 176.300 0.131 0.000 0.963 343 R CA -0.538 55.652 56.100 0.151 0.000 0.905 343 R CB 1.869 32.277 30.300 0.180 0.000 1.144 343 R HN 0.687 nan 8.270 nan 0.000 0.459 344 M N 3.860 123.487 119.600 0.046 0.000 2.181 344 M HA 0.381 4.868 4.480 0.011 0.000 0.323 344 M C -0.741 175.451 176.300 -0.179 0.000 1.004 344 M CA -0.749 54.524 55.300 -0.044 0.000 0.941 344 M CB 1.229 33.795 32.600 -0.057 0.000 1.579 344 M HN 0.562 nan 8.290 nan 0.000 0.427 345 I N 4.811 125.092 120.570 -0.482 0.000 2.752 345 I HA -0.018 4.158 4.170 0.011 0.000 0.289 345 I C 0.814 176.722 176.117 -0.347 0.000 1.197 345 I CA 0.418 61.236 61.300 -0.804 0.000 1.432 345 I CB 0.076 37.353 38.000 -1.205 0.000 1.359 345 I HN 0.589 nan 8.210 nan 0.000 0.571 346 R N 5.290 125.654 120.500 -0.228 0.000 2.438 346 R HA 0.315 4.662 4.340 0.011 0.000 0.287 346 R C -0.656 175.611 176.300 -0.054 0.000 1.077 346 R CA -0.216 55.784 56.100 -0.167 0.000 1.034 346 R CB 0.842 31.062 30.300 -0.133 0.000 0.993 346 R HN 0.757 nan 8.270 nan 0.000 0.459 347 H N -1.935 117.091 119.070 -0.072 0.000 2.981 347 H HA 0.346 4.908 4.556 0.011 0.000 0.327 347 H C -1.031 174.265 175.328 -0.053 0.000 1.342 347 H CA -0.981 55.059 56.048 -0.014 0.000 1.123 347 H CB 0.658 30.478 29.762 0.096 0.000 1.851 347 H HN 0.508 nan 8.280 nan 0.000 0.531 348 S N 0.282 116.021 115.700 0.065 0.000 2.730 348 S HA 0.464 4.940 4.470 0.011 0.000 0.284 348 S C 0.260 174.927 174.600 0.112 0.000 1.153 348 S CA -1.118 57.074 58.200 -0.013 0.000 0.995 348 S CB 1.425 64.615 63.200 -0.017 0.000 1.058 348 S HN 0.834 nan 8.310 nan 0.000 0.552 349 R N 1.132 121.625 120.500 -0.012 0.000 2.489 349 R HA 0.150 4.497 4.340 0.011 0.000 0.287 349 R C -0.804 175.491 176.300 -0.008 0.000 1.053 349 R CA 0.189 56.280 56.100 -0.015 0.000 1.036 349 R CB -0.341 29.894 30.300 -0.108 0.000 0.966 349 R HN 0.632 nan 8.270 nan 0.000 0.432 350 D N 4.222 124.605 120.400 -0.028 0.000 2.389 350 D HA 0.033 4.680 4.640 0.011 0.000 0.247 350 D C -0.162 176.116 176.300 -0.037 0.000 1.128 350 D CA 0.254 54.209 54.000 -0.074 0.000 0.884 350 D CB 0.822 41.516 40.800 -0.176 0.000 1.194 350 D HN 0.396 nan 8.370 nan 0.000 0.441 351 K N 1.847 122.230 120.400 -0.028 0.000 2.414 351 K HA -0.026 4.300 4.320 0.011 0.000 0.272 351 K C 0.564 177.181 176.600 0.029 0.000 0.993 351 K CA -0.151 56.138 56.287 0.003 0.000 0.964 351 K CB 0.585 33.087 32.500 0.002 0.000 0.925 351 K HN 0.261 nan 8.250 nan 0.000 0.487 352 K N 0.882 121.320 120.400 0.062 0.000 3.467 352 K HA -0.181 4.145 4.320 0.011 0.000 0.309 352 K C -0.511 176.193 176.600 0.173 0.000 1.350 352 K CA 0.908 57.263 56.287 0.112 0.000 0.934 352 K CB -1.809 30.763 32.500 0.120 0.000 1.312 352 K HN 0.755 nan 8.250 nan 0.000 0.461 353 N N 1.032 119.817 118.700 0.142 0.000 2.588 353 N HA 0.096 4.842 4.740 0.011 0.000 0.298 353 N C -1.001 174.635 175.510 0.209 0.000 1.718 353 N CA -0.184 52.991 53.050 0.208 0.000 0.888 353 N CB 0.641 39.208 38.487 0.133 0.000 1.389 353 N HN 0.065 nan 8.380 nan 0.000 0.491 354 E N 0.525 120.824 120.200 0.166 0.000 2.390 354 E HA 0.247 4.604 4.350 0.011 0.000 0.261 354 E C -2.268 174.466 176.600 0.224 0.000 1.076 354 E CA -1.531 54.950 56.400 0.135 0.000 0.905 354 E CB 0.160 29.915 29.700 0.091 0.000 0.984 354 E HN 0.233 nan 8.360 nan 0.000 0.427 355 P HA -0.138 nan 4.420 nan 0.000 0.261 355 P C -0.614 176.828 177.300 0.237 0.000 1.165 355 P CA 0.282 63.594 63.100 0.354 0.000 0.759 355 P CB 0.313 32.155 31.700 0.238 0.000 0.772 356 N N 5.170 123.998 118.700 0.214 0.000 2.442 356 N HA 0.079 4.826 4.740 0.011 0.000 0.265 356 N C -1.629 173.899 175.510 0.030 0.000 1.138 356 N CA -2.019 51.097 53.050 0.109 0.000 0.956 356 N CB 0.300 38.838 38.487 0.084 0.000 1.067 356 N HN 0.171 nan 8.380 nan 0.000 0.474 357 P HA -0.075 nan 4.420 nan 0.000 0.217 357 P C 0.353 177.662 177.300 0.015 0.000 1.150 357 P CA 1.416 64.539 63.100 0.039 0.000 0.832 357 P CB 0.291 32.020 31.700 0.048 0.000 0.787 358 Q N -0.673 119.118 119.800 -0.015 0.000 2.425 358 Q HA 0.040 4.386 4.340 0.011 0.000 0.204 358 Q C 2.047 177.997 176.000 -0.084 0.000 0.933 358 Q CA -0.013 55.772 55.803 -0.031 0.000 0.939 358 Q CB -0.349 28.357 28.738 -0.054 0.000 1.044 358 Q HN 0.359 nan 8.270 nan 0.000 0.513 359 R N 0.444 120.842 120.500 -0.170 0.000 2.133 359 R HA -0.192 4.155 4.340 0.011 0.000 0.247 359 R C 1.332 177.543 176.300 -0.149 0.000 1.151 359 R CA 1.764 57.739 56.100 -0.209 0.000 0.971 359 R CB -0.751 29.341 30.300 -0.346 0.000 0.866 359 R HN 0.226 nan 8.270 nan 0.000 0.447 360 F N 1.580 121.579 119.950 0.081 0.000 2.234 360 F HA -0.045 4.489 4.527 0.011 0.000 0.296 360 F C 2.299 178.150 175.800 0.084 0.000 1.089 360 F CA 0.758 58.803 58.000 0.074 0.000 1.343 360 F CB -0.086 38.947 39.000 0.055 0.000 1.040 360 F HN -0.000 nan 8.300 nan 0.000 0.498 361 D N 0.380 120.925 120.400 0.241 0.000 2.117 361 D HA -0.115 4.531 4.640 0.011 0.000 0.198 361 D C 2.222 178.659 176.300 0.227 0.000 0.982 361 D CA 1.041 55.164 54.000 0.206 0.000 0.828 361 D CB -0.269 40.605 40.800 0.123 0.000 0.967 361 D HN 0.327 nan 8.370 nan 0.000 0.464 362 R N 0.960 121.522 120.500 0.104 0.000 2.096 362 R HA -0.055 4.291 4.340 0.011 0.000 0.235 362 R C 2.669 179.107 176.300 0.231 0.000 1.127 362 R CA 0.842 56.981 56.100 0.066 0.000 0.968 362 R CB -0.552 29.566 30.300 -0.303 0.000 0.861 362 R HN 0.363 nan 8.270 nan 0.000 0.440 363 I N -1.757 118.970 120.570 0.261 0.000 2.756 363 I HA 0.007 4.183 4.170 0.011 0.000 0.262 363 I C 2.011 178.242 176.117 0.189 0.000 1.225 363 I CA 1.243 62.696 61.300 0.256 0.000 1.472 363 I CB -0.339 37.795 38.000 0.223 0.000 1.094 363 I HN -0.049 nan 8.210 nan 0.000 0.454 364 A N 0.520 123.437 122.820 0.162 0.000 2.169 364 A HA -0.001 4.326 4.320 0.011 0.000 0.212 364 A C 1.305 178.750 177.584 -0.231 0.000 1.153 364 A CA 0.671 52.701 52.037 -0.012 0.000 0.756 364 A CB -0.815 18.150 19.000 -0.060 0.000 0.813 364 A HN 0.628 nan 8.150 nan 0.000 0.471 365 H N -1.568 117.567 119.070 0.108 0.000 2.528 365 H HA 0.170 4.732 4.556 0.011 0.000 0.282 365 H C 1.607 176.981 175.328 0.076 0.000 1.097 365 H CA 0.577 56.667 56.048 0.070 0.000 1.121 365 H CB 0.146 29.929 29.762 0.035 0.000 1.590 365 H HN 0.292 nan 8.280 nan 0.000 0.553 366 T N 0.646 115.329 114.554 0.216 0.000 2.624 366 T HA -0.290 4.066 4.350 0.011 0.000 0.268 366 T C 2.081 176.850 174.700 0.116 0.000 1.041 366 T CA 1.941 64.176 62.100 0.224 0.000 1.159 366 T CB -0.004 69.053 68.868 0.314 0.000 0.863 366 T HN 0.226 nan 8.240 nan 0.000 0.434 367 K N 1.340 121.709 120.400 -0.051 0.000 2.089 367 K HA -0.193 4.134 4.320 0.011 0.000 0.210 367 K C 1.991 178.424 176.600 -0.278 0.000 1.048 367 K CA 1.812 57.710 56.287 -0.647 0.000 0.926 367 K CB -0.267 31.517 32.500 -1.193 0.000 0.714 367 K HN 0.561 nan 8.250 nan 0.000 0.448 368 E N -1.009 119.119 120.200 -0.119 0.000 2.004 368 E HA -0.108 4.248 4.350 0.011 0.000 0.193 368 E C 1.965 178.553 176.600 -0.019 0.000 0.985 368 E CA 1.720 58.089 56.400 -0.051 0.000 0.832 368 E CB -0.539 29.176 29.700 0.026 0.000 0.787 368 E HN 0.563 nan 8.360 nan 0.000 0.466 369 T N 0.740 115.311 114.554 0.029 0.000 2.802 369 T HA -0.268 4.088 4.350 0.011 0.000 0.269 369 T C 2.020 176.736 174.700 0.026 0.000 1.062 369 T CA 1.822 63.942 62.100 0.034 0.000 1.133 369 T CB -0.633 68.273 68.868 0.064 0.000 0.852 369 T HN 0.308 nan 8.240 nan 0.000 0.485 370 M N 0.095 119.709 119.600 0.023 0.000 2.446 370 M HA 0.141 4.627 4.480 0.011 0.000 0.263 370 M C 1.852 178.136 176.300 -0.028 0.000 1.066 370 M CA 1.484 56.787 55.300 0.005 0.000 1.087 370 M CB -0.775 31.835 32.600 0.017 0.000 1.406 370 M HN 0.211 nan 8.290 nan 0.000 0.459 371 L N 0.485 121.690 121.223 -0.030 0.000 2.270 371 L HA 0.028 4.374 4.340 0.011 0.000 0.210 371 L C 2.542 179.397 176.870 -0.025 0.000 1.104 371 L CA 0.984 55.802 54.840 -0.037 0.000 0.804 371 L CB -0.280 41.754 42.059 -0.041 0.000 0.937 371 L HN 0.570 nan 8.230 nan 0.000 0.450 372 S N -3.045 112.647 115.700 -0.014 0.000 2.523 372 S HA 0.063 4.539 4.470 0.011 0.000 0.217 372 S C 0.211 174.813 174.600 0.003 0.000 0.996 372 S CA -0.376 57.821 58.200 -0.005 0.000 0.921 372 S CB 0.153 63.352 63.200 -0.002 0.000 0.829 372 S HN 0.241 nan 8.310 nan 0.000 0.495 373 D N -0.097 120.305 120.400 0.003 0.000 2.542 373 D HA 0.668 5.314 4.640 0.011 0.000 0.252 373 D C 0.102 176.395 176.300 -0.012 0.000 1.222 373 D CA 0.306 54.313 54.000 0.012 0.000 0.895 373 D CB 1.168 41.991 40.800 0.038 0.000 1.207 373 D HN 0.347 nan 8.370 nan 0.000 0.558 374 G N 2.225 111.010 108.800 -0.026 0.000 2.452 374 G HA2 -0.030 3.936 3.960 0.011 0.000 0.224 374 G HA3 -0.030 3.936 3.960 0.011 0.000 0.224 374 G C 0.487 175.346 174.900 -0.068 0.000 1.208 374 G CA -0.388 44.665 45.100 -0.078 0.000 0.946 374 G HN 0.412 nan 8.290 nan 0.000 0.481 375 L N 1.126 122.274 121.223 -0.125 0.000 2.013 375 L HA -0.158 4.188 4.340 0.011 0.000 0.212 375 L C 2.979 179.857 176.870 0.012 0.000 1.073 375 L CA 2.647 57.459 54.840 -0.046 0.000 0.753 375 L CB -0.563 41.450 42.059 -0.076 0.000 0.890 375 L HN 0.761 nan 8.230 nan 0.000 0.432 376 N N -0.626 118.067 118.700 -0.012 0.000 2.348 376 N HA -0.196 4.551 4.740 0.011 0.000 0.185 376 N C 1.352 176.877 175.510 0.025 0.000 1.019 376 N CA 1.517 54.573 53.050 0.010 0.000 0.880 376 N CB -0.539 37.944 38.487 -0.006 0.000 0.965 376 N HN 0.366 nan 8.380 nan 0.000 0.437 377 S N -1.448 114.268 115.700 0.026 0.000 2.593 377 S HA 0.248 4.725 4.470 0.011 0.000 0.236 377 S C 0.207 174.848 174.600 0.069 0.000 0.991 377 S CA -0.884 57.342 58.200 0.042 0.000 0.963 377 S CB -0.441 62.780 63.200 0.034 0.000 0.865 377 S HN 0.256 nan 8.310 nan 0.000 0.488 378 L N 4.132 125.406 121.223 0.085 0.000 2.477 378 L HA 0.509 4.855 4.340 0.011 0.000 0.272 378 L C -0.153 176.834 176.870 0.195 0.000 1.157 378 L CA 0.860 55.783 54.840 0.139 0.000 0.889 378 L CB 0.244 42.397 42.059 0.156 0.000 1.158 378 L HN 0.435 nan 8.230 nan 0.000 0.473 379 T N 2.855 117.542 114.554 0.223 0.000 2.893 379 T HA 0.792 5.148 4.350 0.011 0.000 0.293 379 T C -0.812 174.079 174.700 0.320 0.000 1.027 379 T CA -0.431 61.781 62.100 0.188 0.000 0.988 379 T CB 1.536 70.470 68.868 0.111 0.000 1.043 379 T HN 0.825 nan 8.240 nan 0.000 0.461 380 Y N -0.529 119.806 120.300 0.058 0.000 2.765 380 Y HA 0.627 5.183 4.550 0.010 0.000 0.350 380 Y C -2.205 173.728 175.900 0.056 0.000 1.196 380 Y CA -1.644 56.494 58.100 0.063 0.000 1.119 380 Y CB 1.047 39.544 38.460 0.062 0.000 1.368 380 Y HN 0.752 nan 8.280 nan 0.000 0.463 381 M N 2.813 122.488 119.600 0.124 0.000 2.321 381 M HA 0.594 5.080 4.480 0.011 0.000 0.315 381 M C -1.376 175.024 176.300 0.166 0.000 1.052 381 M CA -1.234 54.084 55.300 0.029 0.000 0.936 381 M CB 2.374 34.998 32.600 0.039 0.000 1.639 381 M HN 0.502 nan 8.290 nan 0.000 0.433 382 V N 4.766 124.748 119.914 0.112 0.000 2.408 382 V HA 0.144 4.270 4.120 0.011 0.000 0.267 382 V C 0.904 177.059 176.094 0.100 0.000 1.047 382 V CA -0.019 62.376 62.300 0.158 0.000 0.937 382 V CB 0.703 32.611 31.823 0.142 0.000 0.999 382 V HN 0.850 nan 8.190 nan 0.000 0.472 383 L N 3.240 124.528 121.223 0.107 0.000 2.416 383 L HA 0.407 4.753 4.340 0.011 0.000 0.216 383 L C 0.863 177.774 176.870 0.069 0.000 1.098 383 L CA 0.598 55.486 54.840 0.080 0.000 0.840 383 L CB 0.215 42.326 42.059 0.086 0.000 0.981 383 L HN 0.754 nan 8.230 nan 0.000 0.462 384 E N -0.336 119.911 120.200 0.078 0.000 2.388 384 E HA 0.364 4.721 4.350 0.011 0.000 0.282 384 E C -1.884 174.754 176.600 0.065 0.000 1.026 384 E CA -0.450 55.985 56.400 0.059 0.000 0.820 384 E CB 2.449 32.181 29.700 0.053 0.000 1.226 384 E HN -0.243 nan 8.360 nan 0.000 0.432 385 V N 3.374 123.311 119.914 0.038 0.000 2.483 385 V HA 0.393 4.519 4.120 0.011 0.000 0.297 385 V C -0.753 175.324 176.094 -0.027 0.000 1.027 385 V CA -0.628 61.693 62.300 0.035 0.000 0.855 385 V CB 1.636 33.488 31.823 0.048 0.000 0.995 385 V HN 0.618 nan 8.190 nan 0.000 0.424 386 Q N 4.464 124.229 119.800 -0.059 0.000 2.337 386 Q HA 0.637 4.984 4.340 0.011 0.000 0.266 386 Q C -0.980 174.869 176.000 -0.251 0.000 1.023 386 Q CA -0.942 54.736 55.803 -0.209 0.000 0.829 386 Q CB 2.780 31.360 28.738 -0.262 0.000 1.306 386 Q HN 0.498 nan 8.270 nan 0.000 0.449 387 R N 2.355 122.651 120.500 -0.340 0.000 2.393 387 R HA 0.436 4.783 4.340 0.011 0.000 0.315 387 R C -1.184 174.869 176.300 -0.412 0.000 0.952 387 R CA -0.399 55.534 56.100 -0.278 0.000 0.842 387 R CB 0.855 31.053 30.300 -0.170 0.000 1.163 387 R HN 0.628 nan 8.270 nan 0.000 0.450 388 Y N 2.304 122.392 120.300 -0.352 0.000 2.602 388 Y HA 0.309 4.864 4.550 0.009 0.000 0.330 388 Y C -1.097 174.651 175.900 -0.253 0.000 1.114 388 Y CA -2.161 55.720 58.100 -0.365 0.000 1.182 388 Y CB 1.707 39.759 38.460 -0.679 0.000 1.305 388 Y HN 0.350 nan 8.280 nan 0.000 0.502 389 P HA -0.092 nan 4.420 nan 0.000 0.222 389 P C 0.766 178.074 177.300 0.013 0.000 1.147 389 P CA 1.559 64.657 63.100 -0.003 0.000 0.790 389 P CB 0.500 32.201 31.700 0.003 0.000 0.780 390 L N -2.449 118.819 121.223 0.076 0.000 2.590 390 L HA 0.174 4.520 4.340 0.011 0.000 0.227 390 L C 0.596 177.768 176.870 0.504 0.000 1.099 390 L CA -0.084 54.919 54.840 0.272 0.000 0.872 390 L CB -0.117 42.175 42.059 0.389 0.000 1.088 390 L HN 0.049 nan 8.230 nan 0.000 0.479 391 Y N -4.488 115.908 120.300 0.160 0.000 2.732 391 Y HA 0.435 4.991 4.550 0.009 0.000 0.342 391 Y C -0.978 174.937 175.900 0.026 0.000 1.203 391 Y CA -1.377 56.770 58.100 0.077 0.000 1.092 391 Y CB 0.572 39.070 38.460 0.064 0.000 1.345 391 Y HN -0.358 nan 8.280 nan 0.000 0.458 392 T N 2.620 117.178 114.554 0.006 0.000 2.794 392 T HA 0.411 4.768 4.350 0.011 0.000 0.280 392 T C -1.104 173.680 174.700 0.140 0.000 0.987 392 T CA -0.821 61.245 62.100 -0.055 0.000 0.993 392 T CB 1.000 69.749 68.868 -0.199 0.000 0.939 392 T HN 0.626 nan 8.240 nan 0.000 0.449 393 K N 4.374 124.861 120.400 0.145 0.000 2.425 393 K HA 0.513 4.839 4.320 0.011 0.000 0.259 393 K C -1.050 175.628 176.600 0.129 0.000 0.978 393 K CA -0.591 55.807 56.287 0.185 0.000 0.883 393 K CB 0.561 33.225 32.500 0.272 0.000 1.110 393 K HN 0.563 nan 8.250 nan 0.000 0.436 394 I N 3.711 124.367 120.570 0.144 0.000 2.339 394 I HA 0.162 4.338 4.170 0.011 0.000 0.290 394 I C -0.163 176.036 176.117 0.137 0.000 0.994 394 I CA -0.695 60.689 61.300 0.141 0.000 1.191 394 I CB 1.972 40.072 38.000 0.167 0.000 1.343 394 I HN 0.509 nan 8.210 nan 0.000 0.458 395 T N 6.571 121.204 114.554 0.131 0.000 2.743 395 T HA 0.463 4.820 4.350 0.011 0.000 0.293 395 T C -0.086 174.700 174.700 0.144 0.000 0.945 395 T CA -0.469 61.714 62.100 0.139 0.000 1.030 395 T CB 1.049 69.995 68.868 0.131 0.000 0.912 395 T HN 0.438 nan 8.240 nan 0.000 0.483 396 V N 0.610 120.612 119.914 0.146 0.000 2.914 396 V HA 0.697 4.824 4.120 0.011 0.000 0.314 396 V C -0.814 175.375 176.094 0.158 0.000 1.084 396 V CA -1.172 61.232 62.300 0.174 0.000 0.963 396 V CB 2.329 34.258 31.823 0.176 0.000 1.025 396 V HN 0.684 nan 8.190 nan 0.000 0.432 397 D N 3.094 123.602 120.400 0.180 0.000 2.443 397 D HA 0.348 4.994 4.640 0.011 0.000 0.221 397 D C 0.694 177.111 176.300 0.194 0.000 1.097 397 D CA -0.477 53.617 54.000 0.157 0.000 0.865 397 D CB 1.359 42.236 40.800 0.128 0.000 1.034 397 D HN 0.787 nan 8.370 nan 0.000 0.511 398 I N 0.992 121.675 120.570 0.188 0.000 3.861 398 I HA 0.434 4.611 4.170 0.011 0.000 0.329 398 I C 1.007 177.311 176.117 0.312 0.000 1.321 398 I CA -0.296 61.137 61.300 0.222 0.000 1.126 398 I CB -0.158 37.915 38.000 0.122 0.000 1.018 398 I HN 0.430 nan 8.210 nan 0.000 0.407 399 G N 1.957 110.898 108.800 0.236 0.000 2.642 399 G HA2 -0.193 3.773 3.960 0.011 0.000 0.231 399 G HA3 -0.193 3.773 3.960 0.011 0.000 0.231 399 G C -0.096 174.853 174.900 0.083 0.000 1.338 399 G CA -0.009 45.197 45.100 0.177 0.000 0.883 399 G HN 0.796 nan 8.290 nan 0.000 0.570 400 T N -1.687 112.766 114.554 -0.168 0.000 2.888 400 T HA 0.838 5.194 4.350 0.011 0.000 0.288 400 T C -2.967 171.073 174.700 -1.101 0.000 1.063 400 T CA -0.729 60.997 62.100 -0.623 0.000 1.010 400 T CB 2.346 71.014 68.868 -0.333 0.000 1.214 400 T HN 0.658 nan 8.240 nan 0.000 0.533 401 P HA 0.665 nan 4.420 nan 0.000 0.278 401 P C -0.904 176.107 177.300 -0.483 0.000 1.266 401 P CA -0.304 62.043 63.100 -1.255 0.000 0.807 401 P CB 0.955 31.980 31.700 -1.125 0.000 1.094 402 S N 0.000 115.544 115.700 -0.259 0.000 2.498 402 S HA 0.000 4.476 4.470 0.011 0.000 0.327 402 S CA 0.000 58.122 58.200 -0.129 0.000 1.107 402 S CB 0.000 63.136 63.200 -0.106 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517