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 1yro_1_B DATA FIRST_RESID 131 DATA SEQUENCE LTAcPEESPL LVGPMLIEFN IPVDLKLVEQ QNPKVKLGGR YTPMDcISPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPILQRQQ LDYGIYVINQ AGESMFNKAK DATA SEQUENCE LLNVGFKEAL KDYDYNcFVF SDVDLIPMND HNTYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLSINGFPNN YWGWGGEDDD IYNRLAFRGM DATA SEQUENCE SVSRPNAVIG KTRMIRHSRD 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 0.000 176.864 176.870 -0.010 0.000 1.165 131 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 131 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 132 T N -1.265 113.284 114.554 -0.007 0.000 2.910 132 T HA 0.836 5.165 4.350 -0.035 0.000 0.279 132 T C 0.418 175.113 174.700 -0.008 0.000 0.989 132 T CA -0.141 61.955 62.100 -0.007 0.000 0.968 132 T CB 1.577 70.443 68.868 -0.003 0.000 1.135 132 T HN 1.191 nan 8.240 nan 0.000 0.562 133 A N 0.146 122.959 122.820 -0.011 0.000 2.462 133 A HA 0.446 4.745 4.320 -0.035 0.000 0.243 133 A C 0.872 178.454 177.584 -0.004 0.000 1.076 133 A CA -0.720 51.307 52.037 -0.016 0.000 0.773 133 A CB -0.871 18.114 19.000 -0.024 0.000 1.010 133 A HN 1.033 nan 8.150 nan 0.000 0.493 134 c N 3.607 122.207 118.600 0.000 0.000 2.703 134 c HA 0.345 4.894 4.570 -0.035 0.000 0.411 134 c C -1.228 172.877 174.090 0.025 0.000 1.290 134 c CA -0.457 55.886 56.329 0.022 0.000 2.054 134 c CB -0.535 42.001 42.510 0.044 0.000 2.732 134 c HN 0.783 nan 8.230 nan 0.000 0.650 135 P HA 0.048 nan 4.420 nan 0.000 0.272 135 P C 0.697 178.029 177.300 0.053 0.000 1.230 135 P CA 0.149 63.272 63.100 0.038 0.000 0.788 135 P CB 0.488 32.211 31.700 0.039 0.000 0.949 136 E N 0.884 121.117 120.200 0.053 0.000 2.070 136 E HA -0.200 4.129 4.350 -0.035 0.000 0.197 136 E C 0.372 177.026 176.600 0.089 0.000 1.004 136 E CA 1.455 57.898 56.400 0.072 0.000 0.805 136 E CB 0.220 29.959 29.700 0.064 0.000 0.744 136 E HN 0.622 nan 8.360 nan 0.000 0.451 137 E N 0.039 120.287 120.200 0.079 0.000 2.199 137 E HA 0.203 4.532 4.350 -0.035 0.000 0.269 137 E C -1.136 175.501 176.600 0.061 0.000 0.899 137 E CA -0.327 56.123 56.400 0.084 0.000 0.772 137 E CB 1.475 31.237 29.700 0.104 0.000 1.155 137 E HN -0.058 nan 8.360 nan 0.000 0.408 138 S N 4.305 120.030 115.700 0.041 0.000 2.549 138 S HA 0.155 4.604 4.470 -0.035 0.000 0.283 138 S C -1.421 173.184 174.600 0.008 0.000 1.320 138 S CA -1.106 57.107 58.200 0.022 0.000 1.058 138 S CB 0.864 64.065 63.200 0.002 0.000 0.882 138 S HN 0.544 nan 8.310 nan 0.000 0.498 139 P HA 0.071 nan 4.420 nan 0.000 0.245 139 P C 0.961 178.260 177.300 -0.002 0.000 1.206 139 P CA 0.478 63.587 63.100 0.015 0.000 0.781 139 P CB 0.047 31.760 31.700 0.021 0.000 0.994 140 L N -1.364 119.849 121.223 -0.016 0.000 2.492 140 L HA 0.057 4.375 4.340 -0.035 0.000 0.223 140 L C 0.856 177.686 176.870 -0.066 0.000 1.132 140 L CA -0.258 54.563 54.840 -0.031 0.000 0.850 140 L CB -0.620 41.424 42.059 -0.024 0.000 0.966 140 L HN -0.066 nan 8.230 nan 0.000 0.454 141 L N 0.627 121.786 121.223 -0.107 0.000 2.525 141 L HA -0.067 4.252 4.340 -0.035 0.000 0.278 141 L C 1.157 177.955 176.870 -0.120 0.000 1.218 141 L CA 0.691 55.411 54.840 -0.201 0.000 0.878 141 L CB 1.034 42.821 42.059 -0.452 0.000 1.127 141 L HN -0.026 nan 8.230 nan 0.000 0.492 142 V N 0.539 120.390 119.914 -0.105 0.000 3.643 142 V HA 0.640 4.739 4.120 -0.035 0.000 0.280 142 V C 1.046 177.157 176.094 0.029 0.000 1.351 142 V CA 0.532 62.816 62.300 -0.028 0.000 1.073 142 V CB -0.286 31.516 31.823 -0.035 0.000 0.863 142 V HN 1.101 nan 8.190 nan 0.000 0.436 143 G N 1.519 110.348 108.800 0.048 0.000 2.512 143 G HA2 -0.199 3.740 3.960 -0.035 0.000 0.254 143 G HA3 -0.199 3.740 3.960 -0.035 0.000 0.254 143 G C -2.422 172.518 174.900 0.068 0.000 1.199 143 G CA -0.130 45.084 45.100 0.191 0.000 0.941 143 G HN 0.653 nan 8.290 nan 0.000 0.569 144 P HA 0.295 nan 4.420 nan 0.000 0.265 144 P C -0.249 177.035 177.300 -0.026 0.000 1.187 144 P CA 0.857 63.950 63.100 -0.011 0.000 0.766 144 P CB 0.315 31.997 31.700 -0.030 0.000 0.820 145 M N 2.116 121.688 119.600 -0.046 0.000 2.518 145 M HA 0.380 4.839 4.480 -0.035 0.000 0.300 145 M C -0.170 176.091 176.300 -0.066 0.000 1.175 145 M CA -1.021 54.251 55.300 -0.048 0.000 0.890 145 M CB 2.625 35.192 32.600 -0.056 0.000 1.710 145 M HN 0.161 nan 8.290 nan 0.000 0.453 146 L N 3.726 124.923 121.223 -0.043 0.000 2.315 146 L HA 0.411 4.729 4.340 -0.035 0.000 0.283 146 L C -1.141 175.673 176.870 -0.094 0.000 1.089 146 L CA -0.376 54.430 54.840 -0.057 0.000 0.833 146 L CB 0.334 42.381 42.059 -0.020 0.000 1.170 146 L HN 0.539 nan 8.230 nan 0.000 0.442 147 I N 5.545 125.977 120.570 -0.230 0.000 2.354 147 I HA 0.336 4.485 4.170 -0.035 0.000 0.286 147 I C -0.106 175.638 176.117 -0.622 0.000 1.007 147 I CA -0.299 60.686 61.300 -0.526 0.000 1.167 147 I CB 1.377 39.012 38.000 -0.609 0.000 1.320 147 I HN 0.628 nan 8.210 nan 0.000 0.458 148 E N 5.438 125.295 120.200 -0.573 0.000 2.367 148 E HA 0.526 4.855 4.350 -0.035 0.000 0.273 148 E C -1.528 174.616 176.600 -0.760 0.000 0.903 148 E CA -0.688 55.307 56.400 -0.676 0.000 0.764 148 E CB 2.013 31.572 29.700 -0.234 0.000 1.252 148 E HN 0.294 nan 8.360 nan 0.000 0.446 149 F N 1.428 121.280 119.950 -0.164 0.000 2.739 149 F HA 0.350 4.856 4.527 -0.036 0.000 0.345 149 F C 0.517 176.219 175.800 -0.163 0.000 1.373 149 F CA -0.481 57.218 58.000 -0.501 0.000 1.160 149 F CB 0.145 38.686 39.000 -0.765 0.000 1.137 149 F HN 0.326 nan 8.300 nan 0.000 0.524 150 N N 0.650 119.397 118.700 0.078 0.000 2.511 150 N HA 0.217 4.936 4.740 -0.035 0.000 0.190 150 N C 0.440 176.045 175.510 0.157 0.000 1.037 150 N CA 0.281 53.396 53.050 0.108 0.000 0.895 150 N CB 0.369 38.886 38.487 0.050 0.000 1.149 150 N HN 0.126 nan 8.380 nan 0.000 0.437 151 I N 2.708 123.361 120.570 0.138 0.000 2.556 151 I HA 0.132 4.281 4.170 -0.035 0.000 0.284 151 I C -2.032 174.145 176.117 0.100 0.000 1.114 151 I CA -1.662 59.689 61.300 0.084 0.000 1.418 151 I CB 0.497 38.504 38.000 0.011 0.000 1.394 151 I HN -0.020 nan 8.210 nan 0.000 0.552 152 P HA 0.058 nan 4.420 nan 0.000 0.267 152 P C -0.733 176.445 177.300 -0.204 0.000 1.200 152 P CA -0.139 62.935 63.100 -0.043 0.000 0.772 152 P CB 0.533 32.213 31.700 -0.032 0.000 0.855 153 V N 2.656 122.364 119.914 -0.344 0.000 2.483 153 V HA 0.286 4.385 4.120 -0.035 0.000 0.295 153 V C 0.027 175.981 176.094 -0.234 0.000 1.035 153 V CA -0.167 61.883 62.300 -0.418 0.000 0.896 153 V CB 1.719 33.184 31.823 -0.596 0.000 0.986 153 V HN 0.546 nan 8.190 nan 0.000 0.447 154 D N 3.662 123.957 120.400 -0.176 0.000 2.453 154 D HA 0.311 4.930 4.640 -0.035 0.000 0.238 154 D C 0.879 177.144 176.300 -0.059 0.000 1.088 154 D CA -0.370 53.573 54.000 -0.096 0.000 0.854 154 D CB 1.786 42.541 40.800 -0.074 0.000 1.076 154 D HN 0.412 nan 8.370 nan 0.000 0.533 155 L N 2.881 124.080 121.223 -0.040 0.000 2.187 155 L HA -0.160 4.159 4.340 -0.035 0.000 0.213 155 L C 2.444 179.312 176.870 -0.004 0.000 1.100 155 L CA 0.784 55.623 54.840 -0.002 0.000 0.765 155 L CB -0.147 41.911 42.059 -0.001 0.000 0.904 155 L HN 0.293 nan 8.230 nan 0.000 0.437 156 K N 0.308 120.697 120.400 -0.019 0.000 2.026 156 K HA -0.157 4.142 4.320 -0.035 0.000 0.208 156 K C 2.085 178.679 176.600 -0.009 0.000 1.048 156 K CA 1.242 57.520 56.287 -0.015 0.000 0.929 156 K CB -0.317 32.172 32.500 -0.017 0.000 0.713 156 K HN 0.157 nan 8.250 nan 0.000 0.439 157 L N 1.044 122.261 121.223 -0.009 0.000 1.994 157 L HA -0.167 4.152 4.340 -0.035 0.000 0.208 157 L C 2.491 179.374 176.870 0.023 0.000 1.071 157 L CA 1.251 56.091 54.840 0.001 0.000 0.745 157 L CB -1.069 40.985 42.059 -0.008 0.000 0.892 157 L HN -0.054 nan 8.230 nan 0.000 0.431 158 V N 0.232 120.173 119.914 0.045 0.000 2.278 158 V HA -0.341 3.757 4.120 -0.035 0.000 0.251 158 V C 2.499 178.603 176.094 0.017 0.000 1.062 158 V CA 1.984 64.329 62.300 0.075 0.000 1.038 158 V CB -0.619 31.276 31.823 0.120 0.000 0.646 158 V HN 0.501 nan 8.190 nan 0.000 0.447 159 E N -0.324 119.875 120.200 -0.002 0.000 2.058 159 E HA -0.328 4.001 4.350 -0.035 0.000 0.194 159 E C 2.282 178.864 176.600 -0.029 0.000 0.997 159 E CA 1.581 57.962 56.400 -0.032 0.000 0.801 159 E CB -0.215 29.469 29.700 -0.027 0.000 0.746 159 E HN 0.685 nan 8.360 nan 0.000 0.450 160 Q N 1.014 120.805 119.800 -0.014 0.000 2.061 160 Q HA -0.247 4.072 4.340 -0.035 0.000 0.204 160 Q C 2.082 178.075 176.000 -0.013 0.000 0.984 160 Q CA 1.693 57.489 55.803 -0.012 0.000 0.846 160 Q CB 0.055 28.789 28.738 -0.006 0.000 0.902 160 Q HN 0.289 nan 8.270 nan 0.000 0.421 161 Q N -0.375 119.421 119.800 -0.007 0.000 2.364 161 Q HA -0.034 4.285 4.340 -0.035 0.000 0.207 161 Q C 0.054 176.034 176.000 -0.033 0.000 0.970 161 Q CA 0.576 56.371 55.803 -0.013 0.000 0.888 161 Q CB 0.305 29.044 28.738 0.001 0.000 0.951 161 Q HN 0.327 nan 8.270 nan 0.000 0.469 162 N N 0.486 119.159 118.700 -0.045 0.000 2.735 162 N HA 0.113 4.832 4.740 -0.035 0.000 0.312 162 N C -2.150 173.327 175.510 -0.056 0.000 1.843 162 N CA -0.831 52.178 53.050 -0.069 0.000 0.945 162 N CB 1.038 39.450 38.487 -0.125 0.000 1.299 162 N HN 0.135 nan 8.380 nan 0.000 0.489 163 P HA -0.154 nan 4.420 nan 0.000 0.217 163 P C 0.809 178.112 177.300 0.006 0.000 1.148 163 P CA 1.227 64.319 63.100 -0.014 0.000 0.828 163 P CB 0.513 32.210 31.700 -0.005 0.000 0.783 164 K N -0.559 119.870 120.400 0.049 0.000 2.432 164 K HA 0.078 4.377 4.320 -0.035 0.000 0.196 164 K C 0.624 177.313 176.600 0.148 0.000 1.038 164 K CA 0.121 56.483 56.287 0.125 0.000 0.986 164 K CB -0.525 32.155 32.500 0.300 0.000 0.782 164 K HN 0.047 nan 8.250 nan 0.000 0.485 165 V N 2.569 122.519 119.914 0.060 0.000 2.508 165 V HA 0.050 4.149 4.120 -0.035 0.000 0.281 165 V C 0.356 176.420 176.094 -0.050 0.000 1.041 165 V CA -0.302 61.996 62.300 -0.003 0.000 1.016 165 V CB 0.847 32.560 31.823 -0.183 0.000 0.984 165 V HN 0.166 nan 8.190 nan 0.000 0.478 166 K N 3.670 124.031 120.400 -0.064 0.000 2.106 166 K HA 0.506 4.805 4.320 -0.035 0.000 0.246 166 K C -0.165 176.390 176.600 -0.076 0.000 0.987 166 K CA -0.936 55.306 56.287 -0.076 0.000 0.904 166 K CB 1.289 33.731 32.500 -0.097 0.000 1.071 166 K HN 0.475 nan 8.250 nan 0.000 0.453 167 L N 1.737 122.917 121.223 -0.072 0.000 2.678 167 L HA -0.197 4.122 4.340 -0.035 0.000 0.285 167 L C 0.888 177.708 176.870 -0.084 0.000 1.233 167 L CA 1.678 56.474 54.840 -0.074 0.000 0.920 167 L CB -0.342 41.674 42.059 -0.071 0.000 1.176 167 L HN 1.120 nan 8.230 nan 0.000 0.495 168 G N 2.517 111.262 108.800 -0.092 0.000 2.176 168 G HA2 -0.171 3.768 3.960 -0.035 0.000 0.232 168 G HA3 -0.171 3.768 3.960 -0.035 0.000 0.232 168 G C 0.792 175.642 174.900 -0.082 0.000 0.986 168 G CA -0.011 45.023 45.100 -0.110 0.000 0.643 168 G HN 1.717 nan 8.290 nan 0.000 0.522 169 G N -0.803 107.988 108.800 -0.015 0.000 2.256 169 G HA2 -0.178 3.761 3.960 -0.035 0.000 0.272 169 G HA3 -0.178 3.761 3.960 -0.035 0.000 0.272 169 G C 0.153 175.084 174.900 0.051 0.000 1.076 169 G CA 0.819 45.990 45.100 0.118 0.000 0.882 169 G HN 0.808 nan 8.290 nan 0.000 0.497 170 R N -0.828 119.625 120.500 -0.078 0.000 2.460 170 R HA 0.667 4.986 4.340 -0.035 0.000 0.303 170 R C -0.898 175.259 176.300 -0.239 0.000 0.968 170 R CA -0.784 55.206 56.100 -0.184 0.000 0.889 170 R CB 1.690 31.882 30.300 -0.181 0.000 1.123 170 R HN 0.430 nan 8.270 nan 0.000 0.455 171 Y N 0.068 120.014 120.300 -0.591 0.000 2.470 171 Y HA 0.385 4.914 4.550 -0.035 0.000 0.341 171 Y C -1.286 174.417 175.900 -0.327 0.000 1.021 171 Y CA -0.313 57.499 58.100 -0.480 0.000 1.025 171 Y CB 2.315 40.409 38.460 -0.610 0.000 1.266 171 Y HN 0.486 nan 8.280 nan 0.000 0.448 172 T N 7.542 121.494 114.554 -1.003 0.000 2.916 172 T HA 0.390 4.719 4.350 -0.035 0.000 0.298 172 T C -2.944 171.228 174.700 -0.880 0.000 1.031 172 T CA -1.487 60.220 62.100 -0.655 0.000 0.993 172 T CB 1.874 70.527 68.868 -0.359 0.000 1.045 172 T HN 0.380 nan 8.240 nan 0.000 0.454 173 P HA 0.105 nan 4.420 nan 0.000 0.265 173 P C 0.885 178.079 177.300 -0.177 0.000 1.193 173 P CA 0.002 62.991 63.100 -0.186 0.000 0.765 173 P CB 0.359 32.078 31.700 0.032 0.000 0.823 174 M N 0.471 120.001 119.600 -0.116 0.000 2.492 174 M HA 0.106 4.565 4.480 -0.035 0.000 0.255 174 M C 0.549 176.829 176.300 -0.033 0.000 1.139 174 M CA 1.096 56.345 55.300 -0.084 0.000 1.096 174 M CB -0.072 32.489 32.600 -0.065 0.000 1.360 174 M HN 0.021 nan 8.290 nan 0.000 0.480 175 D N 1.578 121.976 120.400 -0.004 0.000 2.162 175 D HA 0.048 4.667 4.640 -0.035 0.000 0.203 175 D C 0.807 177.111 176.300 0.008 0.000 0.967 175 D CA 1.082 55.090 54.000 0.012 0.000 0.840 175 D CB 0.492 41.315 40.800 0.038 0.000 0.972 175 D HN 0.653 nan 8.370 nan 0.000 0.482 176 c N -1.664 116.940 118.600 0.007 0.000 3.336 176 c HA 0.653 5.202 4.570 -0.035 0.000 0.339 176 c C -0.550 173.538 174.090 -0.003 0.000 1.468 176 c CA -1.401 54.931 56.329 0.005 0.000 1.287 176 c CB 0.693 43.214 42.510 0.018 0.000 1.682 176 c HN -0.008 nan 8.230 nan 0.000 0.451 177 I N 2.461 123.026 120.570 -0.008 0.000 2.312 177 I HA 0.405 4.554 4.170 -0.035 0.000 0.290 177 I C 0.443 176.549 176.117 -0.017 0.000 1.008 177 I CA 0.329 61.620 61.300 -0.015 0.000 1.226 177 I CB 1.504 39.491 38.000 -0.022 0.000 1.371 177 I HN 0.777 nan 8.210 nan 0.000 0.468 178 S N 7.907 123.605 115.700 -0.002 0.000 2.537 178 S HA 0.410 4.859 4.470 -0.035 0.000 0.275 178 S C -1.228 173.320 174.600 -0.085 0.000 1.272 178 S CA -1.263 56.928 58.200 -0.016 0.000 1.050 178 S CB 1.026 64.278 63.200 0.086 0.000 0.961 178 S HN 0.517 nan 8.310 nan 0.000 0.496 179 P HA 0.113 nan 4.420 nan 0.000 0.251 179 P C -0.567 176.592 177.300 -0.236 0.000 1.223 179 P CA 0.164 63.107 63.100 -0.262 0.000 0.796 179 P CB 0.019 31.513 31.700 -0.343 0.000 1.068 180 H N 1.596 120.692 119.070 0.043 0.000 2.820 180 H HA 0.288 4.823 4.556 -0.035 0.000 0.278 180 H C 0.268 175.667 175.328 0.119 0.000 1.142 180 H CA -0.177 55.905 56.048 0.056 0.000 1.346 180 H CB 0.510 30.300 29.762 0.046 0.000 1.438 180 H HN 0.075 nan 8.280 nan 0.000 0.473 181 K N 3.512 124.040 120.400 0.213 0.000 2.296 181 K HA 0.298 4.597 4.320 -0.035 0.000 0.257 181 K C -0.520 176.271 176.600 0.319 0.000 1.088 181 K CA -0.461 56.001 56.287 0.291 0.000 0.980 181 K CB 1.175 33.777 32.500 0.170 0.000 1.430 181 K HN 0.206 nan 8.250 nan 0.000 0.441 182 V N 2.177 122.288 119.914 0.329 0.000 2.370 182 V HA 0.388 4.487 4.120 -0.035 0.000 0.283 182 V C 0.065 176.112 176.094 -0.078 0.000 1.023 182 V CA -1.011 61.344 62.300 0.091 0.000 0.857 182 V CB 1.352 33.251 31.823 0.126 0.000 0.985 182 V HN 0.702 nan 8.190 nan 0.000 0.443 183 A N 6.519 128.930 122.820 -0.681 0.000 2.260 183 A HA 0.796 5.095 4.320 -0.035 0.000 0.314 183 A C -0.430 176.965 177.584 -0.315 0.000 1.257 183 A CA -0.428 51.124 52.037 -0.807 0.000 0.871 183 A CB 0.198 18.295 19.000 -1.504 0.000 1.166 183 A HN 0.811 nan 8.150 nan 0.000 0.522 184 I N 4.142 124.709 120.570 -0.005 0.000 2.315 184 I HA 0.254 4.403 4.170 -0.035 0.000 0.291 184 I C -0.598 175.544 176.117 0.042 0.000 1.006 184 I CA -0.378 60.941 61.300 0.032 0.000 1.265 184 I CB 1.061 39.178 38.000 0.194 0.000 1.387 184 I HN 0.409 nan 8.210 nan 0.000 0.475 185 I N 7.837 128.380 120.570 -0.045 0.000 2.339 185 I HA 0.422 4.571 4.170 -0.035 0.000 0.290 185 I C -0.054 176.093 176.117 0.050 0.000 0.994 185 I CA -0.463 60.859 61.300 0.037 0.000 1.191 185 I CB 1.301 39.343 38.000 0.070 0.000 1.343 185 I HN 0.428 nan 8.210 nan 0.000 0.458 186 I N 8.359 128.924 120.570 -0.008 0.000 2.382 186 I HA 0.306 4.455 4.170 -0.035 0.000 0.286 186 I C -2.231 173.945 176.117 0.098 0.000 1.002 186 I CA -1.876 59.396 61.300 -0.048 0.000 1.135 186 I CB 2.258 40.076 38.000 -0.304 0.000 1.288 186 I HN 0.267 nan 8.210 nan 0.000 0.448 187 P HA 0.218 nan 4.420 nan 0.000 0.275 187 P C -1.131 176.425 177.300 0.426 0.000 1.227 187 P CA 0.041 63.305 63.100 0.273 0.000 0.781 187 P CB 1.101 32.972 31.700 0.285 0.000 0.906 188 F N 2.429 122.542 119.950 0.271 0.000 2.641 188 F HA 0.587 5.093 4.527 -0.035 0.000 0.308 188 F C -1.136 174.849 175.800 0.308 0.000 1.105 188 F CA -0.736 57.397 58.000 0.222 0.000 0.964 188 F CB 2.160 41.202 39.000 0.070 0.000 1.294 188 F HN 0.319 nan 8.300 nan 0.000 0.442 189 R N 4.888 125.124 120.500 -0.440 0.000 2.937 189 R HA 0.208 4.526 4.340 -0.035 0.000 0.273 189 R C -1.038 174.875 176.300 -0.645 0.000 1.176 189 R CA -0.321 55.606 56.100 -0.288 0.000 1.132 189 R CB 0.977 31.388 30.300 0.184 0.000 1.270 189 R HN 0.899 nan 8.270 nan 0.000 0.425 190 N N 2.301 120.641 118.700 -0.601 0.000 2.740 190 N HA -0.163 4.556 4.740 -0.035 0.000 0.248 190 N C -0.954 174.228 175.510 -0.546 0.000 1.062 190 N CA 0.903 53.710 53.050 -0.405 0.000 0.704 190 N CB -0.111 38.240 38.487 -0.228 0.000 0.968 190 N HN 0.668 nan 8.380 nan 0.000 0.547 191 R N 0.128 120.102 120.500 -0.877 0.000 2.727 191 R HA 0.159 4.478 4.340 -0.035 0.000 0.410 191 R C 1.069 177.346 176.300 -0.038 0.000 1.101 191 R CA -0.271 55.500 56.100 -0.547 0.000 1.045 191 R CB 0.409 30.373 30.300 -0.559 0.000 1.380 191 R HN 0.389 nan 8.270 nan 0.000 0.587 192 Q N 1.128 121.005 119.800 0.129 0.000 2.096 192 Q HA -0.143 4.176 4.340 -0.035 0.000 0.204 192 Q C 1.364 177.444 176.000 0.135 0.000 0.982 192 Q CA 1.760 57.718 55.803 0.259 0.000 0.850 192 Q CB 0.296 29.154 28.738 0.200 0.000 0.901 192 Q HN 0.098 nan 8.270 nan 0.000 0.422 193 E N -0.679 119.553 120.200 0.054 0.000 2.110 193 E HA -0.180 4.149 4.350 -0.035 0.000 0.193 193 E C 1.923 178.689 176.600 0.275 0.000 0.988 193 E CA 1.127 57.586 56.400 0.099 0.000 0.804 193 E CB -0.255 29.491 29.700 0.076 0.000 0.745 193 E HN 0.539 nan 8.360 nan 0.000 0.458 194 H N 0.388 119.543 119.070 0.141 0.000 2.357 194 H HA 0.026 4.561 4.556 -0.035 0.000 0.301 194 H C 2.236 177.716 175.328 0.253 0.000 1.082 194 H CA 0.519 56.674 56.048 0.178 0.000 1.342 194 H CB -0.554 29.245 29.762 0.061 0.000 1.389 194 H HN 0.080 nan 8.280 nan 0.000 0.511 195 L N 0.656 122.081 121.223 0.337 0.000 2.042 195 L HA -0.246 4.073 4.340 -0.035 0.000 0.210 195 L C 2.147 179.163 176.870 0.244 0.000 1.076 195 L CA 1.542 56.522 54.840 0.234 0.000 0.749 195 L CB -0.195 41.892 42.059 0.046 0.000 0.893 195 L HN 0.273 nan 8.230 nan 0.000 0.432 196 K N -0.930 119.566 120.400 0.161 0.000 2.020 196 K HA -0.249 4.050 4.320 -0.035 0.000 0.212 196 K C 1.970 178.650 176.600 0.134 0.000 1.050 196 K CA 2.010 58.340 56.287 0.072 0.000 0.929 196 K CB -0.420 32.024 32.500 -0.094 0.000 0.714 196 K HN 0.286 nan 8.250 nan 0.000 0.443 197 Y N -0.904 119.578 120.300 0.303 0.000 2.224 197 Y HA -0.265 4.265 4.550 -0.035 0.000 0.289 197 Y C 2.339 178.540 175.900 0.501 0.000 1.146 197 Y CA 1.111 59.469 58.100 0.430 0.000 1.182 197 Y CB -0.218 38.522 38.460 0.467 0.000 0.983 197 Y HN 0.270 nan 8.280 nan 0.000 0.524 198 W N 0.581 122.111 121.300 0.383 0.000 2.355 198 W HA -0.228 4.411 4.660 -0.036 0.000 0.309 198 W C 1.746 178.371 176.519 0.177 0.000 1.206 198 W CA 1.852 59.352 57.345 0.258 0.000 1.284 198 W CB -0.375 29.173 29.460 0.147 0.000 1.145 198 W HN -0.039 nan 8.180 nan 0.000 0.502 199 L N -0.864 120.660 121.223 0.502 0.000 2.056 199 L HA -0.234 4.085 4.340 -0.035 0.000 0.207 199 L C 2.414 179.410 176.870 0.210 0.000 1.078 199 L CA 1.541 56.603 54.840 0.370 0.000 0.749 199 L CB -1.492 40.834 42.059 0.445 0.000 0.901 199 L HN 0.065 nan 8.230 nan 0.000 0.433 200 Y N -0.060 120.285 120.300 0.075 0.000 2.114 200 Y HA -0.338 4.190 4.550 -0.035 0.000 0.282 200 Y C 2.305 178.100 175.900 -0.176 0.000 1.165 200 Y CA 1.615 59.666 58.100 -0.081 0.000 1.148 200 Y CB -0.512 37.833 38.460 -0.191 0.000 0.972 200 Y HN 0.063 nan 8.280 nan 0.000 0.504 201 Y N -1.550 118.637 120.300 -0.189 0.000 2.269 201 Y HA -0.123 4.406 4.550 -0.034 0.000 0.294 201 Y C 2.342 177.960 175.900 -0.470 0.000 1.120 201 Y CA 0.506 58.382 58.100 -0.373 0.000 1.159 201 Y CB -0.191 38.163 38.460 -0.178 0.000 1.024 201 Y HN 0.067 nan 8.280 nan 0.000 0.532 202 L N -0.551 120.374 121.223 -0.497 0.000 2.156 202 L HA -0.205 4.114 4.340 -0.035 0.000 0.208 202 L C 2.225 178.747 176.870 -0.580 0.000 1.095 202 L CA 1.747 56.110 54.840 -0.795 0.000 0.770 202 L CB -1.324 39.751 42.059 -1.640 0.000 0.914 202 L HN 0.395 nan 8.230 nan 0.000 0.439 203 H N 0.032 118.914 119.070 -0.313 0.000 2.319 203 H HA -0.099 4.436 4.556 -0.035 0.000 0.299 203 H C -0.308 174.884 175.328 -0.225 0.000 1.092 203 H CA 1.704 57.654 56.048 -0.164 0.000 1.302 203 H CB -1.304 28.446 29.762 -0.019 0.000 1.373 203 H HN 0.245 nan 8.280 nan 0.000 0.497 204 P HA -0.092 nan 4.420 nan 0.000 0.216 204 P C 1.815 178.985 177.300 -0.217 0.000 1.153 204 P CA 1.052 64.047 63.100 -0.176 0.000 0.848 204 P CB -0.076 31.499 31.700 -0.208 0.000 0.787 205 I N -1.285 119.118 120.570 -0.278 0.000 2.179 205 I HA -0.237 3.912 4.170 -0.035 0.000 0.242 205 I C 2.190 178.114 176.117 -0.322 0.000 1.088 205 I CA 1.431 62.548 61.300 -0.304 0.000 1.357 205 I CB -0.706 37.060 38.000 -0.390 0.000 1.051 205 I HN -0.119 nan 8.210 nan 0.000 0.409 206 L N -0.108 120.857 121.223 -0.430 0.000 2.131 206 L HA -0.238 4.081 4.340 -0.035 0.000 0.210 206 L C 2.579 179.316 176.870 -0.220 0.000 1.092 206 L CA 1.359 55.919 54.840 -0.466 0.000 0.759 206 L CB -0.627 40.827 42.059 -1.009 0.000 0.903 206 L HN 0.316 nan 8.230 nan 0.000 0.435 207 Q N -0.349 119.316 119.800 -0.225 0.000 2.079 207 Q HA -0.174 4.144 4.340 -0.035 0.000 0.200 207 Q C 2.364 178.294 176.000 -0.117 0.000 0.974 207 Q CA 1.187 56.802 55.803 -0.313 0.000 0.840 207 Q CB -0.057 28.349 28.738 -0.552 0.000 0.898 207 Q HN 0.334 nan 8.270 nan 0.000 0.430 208 R N 0.573 120.996 120.500 -0.128 0.000 2.152 208 R HA -0.133 4.186 4.340 -0.035 0.000 0.232 208 R C 1.754 178.023 176.300 -0.052 0.000 1.117 208 R CA 1.204 57.254 56.100 -0.084 0.000 0.981 208 R CB 0.115 30.345 30.300 -0.116 0.000 0.870 208 R HN 0.312 nan 8.270 nan 0.000 0.451 209 Q N 0.160 119.925 119.800 -0.059 0.000 2.482 209 Q HA -0.037 4.281 4.340 -0.035 0.000 0.209 209 Q C -0.357 175.690 176.000 0.078 0.000 0.961 209 Q CA 0.171 55.964 55.803 -0.015 0.000 0.945 209 Q CB 0.462 29.171 28.738 -0.047 0.000 1.012 209 Q HN 0.289 nan 8.270 nan 0.000 0.515 210 Q N 0.087 119.964 119.800 0.128 0.000 2.468 210 Q HA -0.199 4.120 4.340 -0.035 0.000 0.289 210 Q C -0.910 175.255 176.000 0.276 0.000 1.299 210 Q CA 0.347 56.280 55.803 0.218 0.000 0.838 210 Q CB -2.009 26.820 28.738 0.152 0.000 1.195 210 Q HN 0.420 nan 8.270 nan 0.000 0.456 211 L N 0.039 121.467 121.223 0.342 0.000 2.343 211 L HA 0.418 4.737 4.340 -0.035 0.000 0.275 211 L C 0.506 177.679 176.870 0.504 0.000 1.056 211 L CA -0.765 54.310 54.840 0.390 0.000 0.804 211 L CB 0.798 43.052 42.059 0.325 0.000 1.203 211 L HN -0.045 nan 8.230 nan 0.000 0.440 212 D N 1.916 122.535 120.400 0.365 0.000 2.479 212 D HA 0.249 4.868 4.640 -0.035 0.000 0.218 212 D C -0.978 175.525 176.300 0.338 0.000 1.131 212 D CA -0.120 54.023 54.000 0.238 0.000 0.916 212 D CB 0.068 40.976 40.800 0.180 0.000 1.022 212 D HN 0.307 nan 8.370 nan 0.000 0.515 213 Y N 0.538 120.984 120.300 0.244 0.000 2.659 213 Y HA 0.881 5.410 4.550 -0.035 0.000 0.333 213 Y C -0.163 175.892 175.900 0.258 0.000 1.064 213 Y CA -1.448 56.810 58.100 0.264 0.000 1.141 213 Y CB 1.364 39.953 38.460 0.214 0.000 1.316 213 Y HN 0.175 nan 8.280 nan 0.000 0.509 214 G N 1.620 110.691 108.800 0.451 0.000 2.719 214 G HA2 0.585 4.524 3.960 -0.035 0.000 0.298 214 G HA3 0.585 4.524 3.960 -0.035 0.000 0.298 214 G C -1.997 173.058 174.900 0.258 0.000 1.411 214 G CA -0.905 44.364 45.100 0.282 0.000 0.991 214 G HN 0.529 nan 8.290 nan 0.000 0.509 215 I N 1.367 121.988 120.570 0.084 0.000 2.359 215 I HA 0.397 4.546 4.170 -0.035 0.000 0.294 215 I C -1.039 174.916 176.117 -0.271 0.000 0.987 215 I CA -1.345 59.998 61.300 0.072 0.000 1.225 215 I CB 0.906 39.041 38.000 0.226 0.000 1.366 215 I HN 0.373 nan 8.210 nan 0.000 0.466 216 Y N 4.740 125.053 120.300 0.022 0.000 2.326 216 Y HA 0.431 4.960 4.550 -0.035 0.000 0.329 216 Y C -0.005 175.863 175.900 -0.053 0.000 0.973 216 Y CA -0.881 57.229 58.100 0.016 0.000 1.162 216 Y CB 1.927 40.388 38.460 0.001 0.000 1.147 216 Y HN 0.191 nan 8.280 nan 0.000 0.456 217 V N 5.637 125.571 119.914 0.035 0.000 2.364 217 V HA 0.311 4.410 4.120 -0.035 0.000 0.272 217 V C -0.165 175.937 176.094 0.014 0.000 1.036 217 V CA -0.623 61.612 62.300 -0.108 0.000 0.880 217 V CB 0.864 32.442 31.823 -0.408 0.000 0.991 217 V HN 0.499 nan 8.190 nan 0.000 0.460 218 I N 4.482 125.100 120.570 0.080 0.000 2.307 218 I HA 0.295 4.443 4.170 -0.035 0.000 0.287 218 I C 0.183 176.407 176.117 0.177 0.000 1.054 218 I CA -0.336 61.028 61.300 0.106 0.000 1.218 218 I CB 0.634 38.679 38.000 0.074 0.000 1.398 218 I HN 0.593 nan 8.210 nan 0.000 0.475 219 N N 5.575 124.390 118.700 0.191 0.000 2.414 219 N HA 0.075 4.794 4.740 -0.035 0.000 0.256 219 N C -0.201 175.447 175.510 0.229 0.000 1.029 219 N CA -0.188 53.062 53.050 0.332 0.000 0.948 219 N CB 0.954 39.636 38.487 0.325 0.000 1.102 219 N HN 0.515 nan 8.380 nan 0.000 0.496 220 Q N 2.997 122.933 119.800 0.226 0.000 2.296 220 Q HA 0.399 4.718 4.340 -0.035 0.000 0.263 220 Q C -0.542 175.560 176.000 0.169 0.000 1.026 220 Q CA -0.710 55.175 55.803 0.137 0.000 0.912 220 Q CB 0.520 29.289 28.738 0.052 0.000 1.198 220 Q HN 0.742 nan 8.270 nan 0.000 0.407 221 A N 3.470 126.377 122.820 0.145 0.000 2.366 221 A HA 0.696 4.995 4.320 -0.035 0.000 0.249 221 A C 0.556 178.215 177.584 0.126 0.000 1.084 221 A CA 0.553 52.671 52.037 0.135 0.000 0.794 221 A CB 0.074 19.146 19.000 0.121 0.000 1.034 221 A HN 1.160 nan 8.150 nan 0.000 0.491 222 G N -0.034 108.832 108.800 0.111 0.000 2.757 222 G HA2 -0.013 3.926 3.960 -0.035 0.000 0.638 222 G HA3 -0.013 3.926 3.960 -0.035 0.000 0.638 222 G C -0.249 174.714 174.900 0.105 0.000 1.344 222 G CA 0.088 45.247 45.100 0.098 0.000 0.855 222 G HN 0.793 nan 8.290 nan 0.000 0.537 223 E N -0.058 120.195 120.200 0.090 0.000 2.887 223 E HA 0.288 4.616 4.350 -0.035 0.000 0.206 223 E C 1.054 177.710 176.600 0.093 0.000 0.983 223 E CA 0.578 57.033 56.400 0.090 0.000 1.141 223 E CB 0.397 30.135 29.700 0.063 0.000 1.061 223 E HN 0.785 nan 8.360 nan 0.000 0.468 224 S N -0.342 115.421 115.700 0.105 0.000 2.671 224 S HA 0.403 4.852 4.470 -0.035 0.000 0.272 224 S C 0.844 175.547 174.600 0.173 0.000 1.174 224 S CA -0.818 57.438 58.200 0.093 0.000 1.004 224 S CB 0.855 64.078 63.200 0.038 0.000 1.077 224 S HN 0.003 nan 8.310 nan 0.000 0.553 225 M N 1.317 121.024 119.600 0.178 0.000 2.240 225 M HA 0.125 4.584 4.480 -0.035 0.000 0.346 225 M C -0.264 176.311 176.300 0.458 0.000 1.236 225 M CA 0.035 55.521 55.300 0.310 0.000 0.986 225 M CB -1.012 31.784 32.600 0.326 0.000 1.786 225 M HN 0.726 nan 8.290 nan 0.000 0.457 226 F N 4.030 124.126 119.950 0.242 0.000 2.459 226 F HA 0.131 4.636 4.527 -0.036 0.000 0.346 226 F C 0.744 176.637 175.800 0.156 0.000 1.128 226 F CA 0.319 58.428 58.000 0.181 0.000 1.268 226 F CB 0.412 39.482 39.000 0.116 0.000 1.161 226 F HN 0.544 nan 8.300 nan 0.000 0.583 227 N N 5.422 123.799 118.700 -0.539 0.000 2.690 227 N HA 0.082 4.801 4.740 -0.035 0.000 0.255 227 N C 0.507 175.660 175.510 -0.596 0.000 1.195 227 N CA -0.257 52.481 53.050 -0.519 0.000 0.790 227 N CB 0.848 38.828 38.487 -0.845 0.000 1.216 227 N HN 0.826 nan 8.380 nan 0.000 0.528 228 K N 1.845 122.072 120.400 -0.290 0.000 2.001 228 K HA -0.145 4.154 4.320 -0.035 0.000 0.214 228 K C 1.540 178.064 176.600 -0.128 0.000 1.050 228 K CA 1.857 58.088 56.287 -0.092 0.000 0.934 228 K CB 0.016 32.612 32.500 0.160 0.000 0.718 228 K HN 0.454 nan 8.250 nan 0.000 0.443 229 A N 1.393 124.123 122.820 -0.149 0.000 1.940 229 A HA -0.226 4.073 4.320 -0.035 0.000 0.219 229 A C 2.063 179.614 177.584 -0.055 0.000 1.176 229 A CA 1.991 53.968 52.037 -0.100 0.000 0.631 229 A CB -0.500 18.392 19.000 -0.181 0.000 0.814 229 A HN 0.448 nan 8.150 nan 0.000 0.446 230 K N -0.342 119.946 120.400 -0.186 0.000 2.097 230 K HA -0.045 4.254 4.320 -0.035 0.000 0.206 230 K C 1.829 178.341 176.600 -0.146 0.000 1.049 230 K CA 1.249 57.429 56.287 -0.178 0.000 0.933 230 K CB -0.298 32.017 32.500 -0.308 0.000 0.717 230 K HN 0.497 nan 8.250 nan 0.000 0.442 231 L N 0.894 122.012 121.223 -0.175 0.000 2.083 231 L HA -0.189 4.130 4.340 -0.035 0.000 0.209 231 L C 2.304 179.164 176.870 -0.017 0.000 1.083 231 L CA 0.938 55.702 54.840 -0.126 0.000 0.752 231 L CB -0.395 41.577 42.059 -0.145 0.000 0.899 231 L HN 0.227 nan 8.230 nan 0.000 0.433 232 L N -0.468 120.795 121.223 0.067 0.000 2.046 232 L HA -0.200 4.119 4.340 -0.035 0.000 0.208 232 L C 2.361 179.321 176.870 0.151 0.000 1.077 232 L CA 0.977 55.948 54.840 0.218 0.000 0.747 232 L CB -0.683 41.550 42.059 0.291 0.000 0.896 232 L HN 0.356 nan 8.230 nan 0.000 0.432 233 N N -0.044 118.698 118.700 0.070 0.000 2.120 233 N HA -0.141 4.578 4.740 -0.035 0.000 0.188 233 N C 1.920 177.438 175.510 0.013 0.000 1.024 233 N CA 1.112 54.202 53.050 0.067 0.000 0.852 233 N CB -0.464 38.044 38.487 0.036 0.000 1.003 233 N HN 0.069 nan 8.380 nan 0.000 0.424 234 V N 0.855 120.680 119.914 -0.149 0.000 2.332 234 V HA -0.201 3.898 4.120 -0.035 0.000 0.248 234 V C 2.387 178.378 176.094 -0.172 0.000 1.055 234 V CA 2.106 64.171 62.300 -0.391 0.000 1.038 234 V CB -1.233 30.242 31.823 -0.581 0.000 0.651 234 V HN 0.372 nan 8.190 nan 0.000 0.450 235 G N -1.058 107.708 108.800 -0.057 0.000 2.418 235 G HA2 -0.320 3.619 3.960 -0.035 0.000 0.217 235 G HA3 -0.320 3.619 3.960 -0.035 0.000 0.217 235 G C 1.532 176.375 174.900 -0.096 0.000 1.158 235 G CA 1.003 46.079 45.100 -0.040 0.000 0.771 235 G HN 0.496 nan 8.290 nan 0.000 0.545 236 F N 1.684 121.494 119.950 -0.234 0.000 2.069 236 F HA -0.041 4.466 4.527 -0.034 0.000 0.298 236 F C 2.693 178.334 175.800 -0.265 0.000 1.113 236 F CA 2.055 59.762 58.000 -0.489 0.000 1.214 236 F CB -0.129 38.355 39.000 -0.860 0.000 0.978 236 F HN 0.003 nan 8.300 nan 0.000 0.474 237 K N -0.109 120.249 120.400 -0.070 0.000 2.057 237 K HA -0.162 4.137 4.320 -0.035 0.000 0.207 237 K C 1.978 178.536 176.600 -0.070 0.000 1.049 237 K CA 1.583 57.833 56.287 -0.063 0.000 0.931 237 K CB -0.339 32.267 32.500 0.177 0.000 0.714 237 K HN 0.338 nan 8.250 nan 0.000 0.440 238 E N 0.567 120.741 120.200 -0.044 0.000 2.106 238 E HA -0.114 4.215 4.350 -0.035 0.000 0.192 238 E C 2.017 178.553 176.600 -0.107 0.000 0.984 238 E CA 0.894 57.289 56.400 -0.010 0.000 0.806 238 E CB -0.135 29.587 29.700 0.038 0.000 0.750 238 E HN 0.275 nan 8.360 nan 0.000 0.458 239 A N 1.226 123.838 122.820 -0.347 0.000 1.972 239 A HA -0.136 4.163 4.320 -0.035 0.000 0.219 239 A C 2.103 179.713 177.584 0.044 0.000 1.169 239 A CA 0.850 52.563 52.037 -0.540 0.000 0.635 239 A CB -0.370 18.032 19.000 -0.997 0.000 0.810 239 A HN 0.136 nan 8.150 nan 0.000 0.446 240 L N -0.129 121.083 121.223 -0.019 0.000 2.265 240 L HA -0.090 4.229 4.340 -0.035 0.000 0.215 240 L C 2.070 178.966 176.870 0.042 0.000 1.117 240 L CA 1.653 56.513 54.840 0.032 0.000 0.782 240 L CB -0.802 41.153 42.059 -0.174 0.000 0.914 240 L HN 0.407 nan 8.230 nan 0.000 0.441 241 K N -0.875 119.554 120.400 0.048 0.000 2.217 241 K HA -0.096 4.203 4.320 -0.035 0.000 0.202 241 K C 1.345 178.001 176.600 0.094 0.000 1.051 241 K CA 0.964 57.288 56.287 0.062 0.000 0.952 241 K CB 0.089 32.632 32.500 0.071 0.000 0.736 241 K HN 0.265 nan 8.250 nan 0.000 0.453 242 D N -1.056 119.440 120.400 0.160 0.000 2.216 242 D HA -0.012 4.607 4.640 -0.035 0.000 0.208 242 D C -0.193 176.202 176.300 0.159 0.000 0.960 242 D CA 0.973 55.085 54.000 0.188 0.000 0.861 242 D CB 0.291 41.291 40.800 0.333 0.000 0.985 242 D HN 0.008 nan 8.370 nan 0.000 0.493 243 Y N -0.250 119.960 120.300 -0.149 0.000 2.624 243 Y HA 0.192 4.721 4.550 -0.035 0.000 0.334 243 Y C -1.307 174.358 175.900 -0.393 0.000 1.155 243 Y CA -1.373 56.483 58.100 -0.407 0.000 1.046 243 Y CB 1.579 39.534 38.460 -0.843 0.000 1.316 243 Y HN -0.363 nan 8.280 nan 0.000 0.457 244 D N 2.330 122.281 120.400 -0.749 0.000 2.982 244 D HA 0.069 4.688 4.640 -0.035 0.000 0.238 244 D C -0.818 175.216 176.300 -0.444 0.000 1.168 244 D CA 0.400 54.092 54.000 -0.514 0.000 0.947 244 D CB -1.171 39.322 40.800 -0.511 0.000 1.147 244 D HN 0.361 nan 8.370 nan 0.000 0.450 245 Y N 0.760 120.964 120.300 -0.161 0.000 2.702 245 Y HA -0.026 4.503 4.550 -0.035 0.000 0.336 245 Y C 1.813 177.624 175.900 -0.148 0.000 1.235 245 Y CA -0.114 57.881 58.100 -0.174 0.000 1.492 245 Y CB 0.482 38.709 38.460 -0.389 0.000 1.308 245 Y HN 0.218 nan 8.280 nan 0.000 0.589 246 N N 0.414 119.136 118.700 0.036 0.000 2.171 246 N HA 0.121 4.840 4.740 -0.035 0.000 0.212 246 N C -0.939 174.629 175.510 0.097 0.000 1.184 246 N CA -0.194 52.915 53.050 0.099 0.000 0.888 246 N CB 0.512 39.045 38.487 0.077 0.000 1.038 246 N HN 0.392 nan 8.380 nan 0.000 0.517 247 c N 0.288 118.802 118.600 -0.143 0.000 2.782 247 c HA 0.736 5.285 4.570 -0.035 0.000 0.328 247 c C -2.022 171.715 174.090 -0.590 0.000 1.145 247 c CA -1.030 55.231 56.329 -0.114 0.000 1.358 247 c CB -0.222 42.290 42.510 0.004 0.000 1.841 247 c HN 0.241 nan 8.230 nan 0.000 0.477 248 F N 4.653 124.550 119.950 -0.088 0.000 2.507 248 F HA 0.582 5.087 4.527 -0.035 0.000 0.328 248 F C 0.096 175.590 175.800 -0.509 0.000 1.136 248 F CA -0.727 57.031 58.000 -0.405 0.000 0.930 248 F CB 1.941 40.589 39.000 -0.587 0.000 1.166 248 F HN 0.339 nan 8.300 nan 0.000 0.436 249 V N 4.307 123.991 119.914 -0.383 0.000 2.394 249 V HA 0.356 4.455 4.120 -0.035 0.000 0.282 249 V C -0.617 175.248 176.094 -0.382 0.000 1.031 249 V CA -0.777 61.373 62.300 -0.250 0.000 0.881 249 V CB 1.130 32.908 31.823 -0.075 0.000 0.982 249 V HN 0.475 nan 8.190 nan 0.000 0.451 250 F N 3.176 123.192 119.950 0.110 0.000 2.388 250 F HA 0.594 5.100 4.527 -0.034 0.000 0.358 250 F C 0.498 176.327 175.800 0.048 0.000 1.122 250 F CA -0.164 57.905 58.000 0.115 0.000 1.056 250 F CB 1.829 40.957 39.000 0.213 0.000 1.155 250 F HN 0.426 nan 8.300 nan 0.000 0.461 251 S N 2.488 118.298 115.700 0.184 0.000 2.557 251 S HA 0.395 4.844 4.470 -0.035 0.000 0.291 251 S C -0.914 173.747 174.600 0.101 0.000 1.116 251 S CA -0.940 57.353 58.200 0.155 0.000 0.992 251 S CB 0.731 64.098 63.200 0.278 0.000 1.028 251 S HN 0.482 nan 8.310 nan 0.000 0.484 252 D N 2.549 123.023 120.400 0.122 0.000 2.423 252 D HA 0.011 4.630 4.640 -0.035 0.000 0.238 252 D C 1.311 177.654 176.300 0.072 0.000 1.142 252 D CA -0.018 54.044 54.000 0.103 0.000 0.884 252 D CB 1.128 42.000 40.800 0.120 0.000 1.199 252 D HN 0.293 nan 8.370 nan 0.000 0.438 253 V N 1.458 121.392 119.914 0.032 0.000 2.913 253 V HA -0.175 3.924 4.120 -0.035 0.000 0.260 253 V C 0.775 176.977 176.094 0.179 0.000 1.098 253 V CA 1.682 63.978 62.300 -0.007 0.000 1.121 253 V CB -0.310 31.578 31.823 0.109 0.000 0.714 253 V HN 0.535 nan 8.190 nan 0.000 0.487 254 D N -1.003 119.476 120.400 0.131 0.000 2.424 254 D HA 0.149 4.768 4.640 -0.035 0.000 0.220 254 D C 0.152 176.478 176.300 0.044 0.000 1.150 254 D CA -0.097 53.897 54.000 -0.010 0.000 0.831 254 D CB -0.311 40.362 40.800 -0.212 0.000 0.981 254 D HN 0.422 nan 8.370 nan 0.000 0.500 255 L N 0.944 122.306 121.223 0.232 0.000 2.313 255 L HA 0.455 4.774 4.340 -0.035 0.000 0.283 255 L C -0.594 176.418 176.870 0.237 0.000 1.013 255 L CA -0.864 54.099 54.840 0.205 0.000 0.816 255 L CB 1.878 44.061 42.059 0.207 0.000 1.236 255 L HN -0.085 nan 8.230 nan 0.000 0.419 256 I N 4.882 125.529 120.570 0.129 0.000 2.418 256 I HA 0.387 4.536 4.170 -0.035 0.000 0.287 256 I C -2.290 173.819 176.117 -0.013 0.000 1.008 256 I CA -2.297 59.004 61.300 0.002 0.000 1.104 256 I CB 1.902 39.875 38.000 -0.046 0.000 1.264 256 I HN 0.298 nan 8.210 nan 0.000 0.438 257 P HA 0.295 nan 4.420 nan 0.000 0.275 257 P C 0.053 177.310 177.300 -0.071 0.000 1.227 257 P CA -0.374 62.730 63.100 0.007 0.000 0.781 257 P CB 1.263 32.996 31.700 0.056 0.000 0.906 258 M N 0.640 120.226 119.600 -0.024 0.000 2.495 258 M HA 0.113 4.572 4.480 -0.035 0.000 0.237 258 M C 0.693 176.966 176.300 -0.044 0.000 1.131 258 M CA 0.517 55.784 55.300 -0.055 0.000 1.032 258 M CB -0.050 32.538 32.600 -0.019 0.000 1.513 258 M HN 0.320 nan 8.290 nan 0.000 0.488 259 N N 0.920 119.610 118.700 -0.017 0.000 2.454 259 N HA 0.054 4.773 4.740 -0.035 0.000 0.291 259 N C -0.832 174.684 175.510 0.009 0.000 1.079 259 N CA -0.117 52.941 53.050 0.014 0.000 0.893 259 N CB 1.409 39.926 38.487 0.050 0.000 1.512 259 N HN 0.056 nan 8.380 nan 0.000 0.497 260 D N 1.676 122.052 120.400 -0.040 0.000 2.378 260 D HA -0.068 4.551 4.640 -0.035 0.000 0.227 260 D C 0.538 176.767 176.300 -0.117 0.000 1.012 260 D CA 0.845 54.780 54.000 -0.109 0.000 0.905 260 D CB -0.218 40.480 40.800 -0.170 0.000 0.895 260 D HN 0.576 nan 8.370 nan 0.000 0.532 261 H N -0.649 118.422 119.070 0.002 0.000 2.551 261 H HA 0.121 4.656 4.556 -0.035 0.000 0.266 261 H C 0.315 175.678 175.328 0.059 0.000 0.977 261 H CA 0.276 56.341 56.048 0.029 0.000 1.163 261 H CB -0.030 29.745 29.762 0.021 0.000 1.381 261 H HN -0.009 nan 8.280 nan 0.000 0.581 262 N N 1.579 120.369 118.700 0.151 0.000 2.807 262 N HA -0.028 4.691 4.740 -0.035 0.000 0.259 262 N C -0.881 174.761 175.510 0.220 0.000 1.149 262 N CA -0.050 53.092 53.050 0.152 0.000 1.042 262 N CB -0.111 38.457 38.487 0.134 0.000 1.367 262 N HN 0.054 nan 8.380 nan 0.000 0.516 263 T N 3.467 118.156 114.554 0.225 0.000 2.853 263 T HA -0.020 4.309 4.350 -0.035 0.000 0.298 263 T C 0.251 175.139 174.700 0.313 0.000 0.978 263 T CA 0.243 62.483 62.100 0.232 0.000 1.152 263 T CB 0.092 69.067 68.868 0.179 0.000 0.914 263 T HN 0.224 nan 8.240 nan 0.000 0.539 264 Y N 4.918 125.214 120.300 -0.006 0.000 2.724 264 Y HA 0.301 4.831 4.550 -0.035 0.000 0.354 264 Y C 1.026 176.915 175.900 -0.018 0.000 1.270 264 Y CA -0.995 57.103 58.100 -0.003 0.000 1.902 264 Y CB -0.877 37.550 38.460 -0.055 0.000 1.981 264 Y HN 0.616 nan 8.280 nan 0.000 0.428 265 R N -1.693 118.856 120.500 0.083 0.000 2.810 265 R HA 0.773 5.091 4.340 -0.035 0.000 0.266 265 R C -1.482 174.832 176.300 0.023 0.000 1.061 265 R CA -0.731 55.331 56.100 -0.064 0.000 0.943 265 R CB 0.142 30.188 30.300 -0.425 0.000 1.237 265 R HN 0.087 nan 8.270 nan 0.000 0.459 266 c N 0.474 119.045 118.600 -0.047 0.000 2.398 266 c HA 0.713 5.262 4.570 -0.035 0.000 0.364 266 c C -0.439 173.603 174.090 -0.081 0.000 1.219 266 c CA -0.163 56.231 56.329 0.109 0.000 2.312 266 c CB -0.310 42.290 42.510 0.150 0.000 2.428 266 c HN 0.543 nan 8.230 nan 0.000 0.564 267 F N 0.008 120.016 119.950 0.098 0.000 2.712 267 F HA 0.338 4.845 4.527 -0.034 0.000 0.367 267 F C 1.531 177.395 175.800 0.106 0.000 1.132 267 F CA -0.575 57.482 58.000 0.095 0.000 1.066 267 F CB 0.551 39.599 39.000 0.081 0.000 1.416 267 F HN 0.464 nan 8.300 nan 0.000 0.515 268 S N -0.695 115.181 115.700 0.293 0.000 2.474 268 S HA -0.009 4.440 4.470 -0.035 0.000 0.235 268 S C 0.240 174.942 174.600 0.170 0.000 0.997 268 S CA 0.679 58.991 58.200 0.187 0.000 0.949 268 S CB -0.242 63.049 63.200 0.151 0.000 0.766 268 S HN 0.327 nan 8.310 nan 0.000 0.517 269 Q N 0.180 120.100 119.800 0.199 0.000 2.451 269 Q HA 0.411 4.730 4.340 -0.035 0.000 0.281 269 Q C -2.939 173.179 176.000 0.197 0.000 1.099 269 Q CA -2.610 53.281 55.803 0.146 0.000 0.806 269 Q CB 1.189 29.984 28.738 0.094 0.000 1.419 269 Q HN -0.001 nan 8.270 nan 0.000 0.427 270 P HA 0.021 nan 4.420 nan 0.000 0.264 270 P C -0.400 177.089 177.300 0.315 0.000 1.183 270 P CA 0.098 63.363 63.100 0.275 0.000 0.763 270 P CB 0.551 32.364 31.700 0.189 0.000 0.807 271 R N 2.182 122.897 120.500 0.359 0.000 2.338 271 R HA 0.285 4.604 4.340 -0.035 0.000 0.317 271 R C -0.488 175.930 176.300 0.197 0.000 0.968 271 R CA -0.505 55.724 56.100 0.215 0.000 0.849 271 R CB 0.224 30.616 30.300 0.153 0.000 1.128 271 R HN 0.537 nan 8.270 nan 0.000 0.448 272 H N 5.741 124.831 119.070 0.032 0.000 2.556 272 H HA 0.252 4.787 4.556 -0.034 0.000 0.310 272 H C 0.355 175.592 175.328 -0.151 0.000 1.057 272 H CA -0.330 55.624 56.048 -0.157 0.000 1.264 272 H CB 0.969 30.718 29.762 -0.022 0.000 1.404 272 H HN 0.674 nan 8.280 nan 0.000 0.462 273 I N 2.913 123.238 120.570 -0.409 0.000 2.628 273 I HA -0.121 4.027 4.170 -0.035 0.000 0.255 273 I C 1.211 177.114 176.117 -0.357 0.000 1.119 273 I CA 0.392 61.476 61.300 -0.359 0.000 1.448 273 I CB 0.149 37.914 38.000 -0.392 0.000 1.133 273 I HN 0.473 nan 8.210 nan 0.000 0.438 274 S N 1.798 117.237 115.700 -0.436 0.000 4.087 274 S HA 0.160 4.609 4.470 -0.035 0.000 0.213 274 S C 1.065 175.499 174.600 -0.277 0.000 1.415 274 S CA -0.468 57.603 58.200 -0.215 0.000 0.893 274 S CB -0.184 62.981 63.200 -0.059 0.000 1.529 274 S HN 0.274 nan 8.310 nan 0.000 0.457 275 V N -1.165 118.603 119.914 -0.244 0.000 2.788 275 V HA 0.488 4.586 4.120 -0.035 0.000 0.251 275 V C 0.922 177.060 176.094 0.073 0.000 1.068 275 V CA 0.702 62.938 62.300 -0.107 0.000 1.090 275 V CB -0.833 30.944 31.823 -0.075 0.000 0.710 275 V HN 0.869 nan 8.190 nan 0.000 0.467 276 A N 1.004 123.887 122.820 0.106 0.000 2.763 276 A HA 0.782 5.081 4.320 -0.035 0.000 0.325 276 A C -0.331 177.388 177.584 0.226 0.000 1.209 276 A CA -0.502 51.653 52.037 0.197 0.000 0.764 276 A CB 0.249 19.386 19.000 0.228 0.000 1.120 276 A HN 0.415 nan 8.150 nan 0.000 0.463 277 M N 1.664 121.353 119.600 0.148 0.000 2.235 277 M HA 0.175 4.634 4.480 -0.035 0.000 0.351 277 M C 1.059 177.131 176.300 -0.379 0.000 1.178 277 M CA -0.524 54.768 55.300 -0.013 0.000 1.143 277 M CB 1.020 33.652 32.600 0.054 0.000 1.530 277 M HN 0.760 nan 8.290 nan 0.000 0.461 278 D N 2.401 122.390 120.400 -0.684 0.000 2.178 278 D HA -0.236 4.383 4.640 -0.035 0.000 0.201 278 D C 1.352 177.273 176.300 -0.632 0.000 0.980 278 D CA 1.590 54.860 54.000 -1.216 0.000 0.842 278 D CB -0.415 39.884 40.800 -0.834 0.000 0.948 278 D HN 0.726 nan 8.370 nan 0.000 0.472 279 K N -0.214 119.908 120.400 -0.462 0.000 2.442 279 K HA -0.058 4.240 4.320 -0.035 0.000 0.198 279 K C 0.837 177.169 176.600 -0.447 0.000 1.042 279 K CA 0.549 56.563 56.287 -0.454 0.000 0.958 279 K CB -0.473 31.696 32.500 -0.553 0.000 0.766 279 K HN 0.202 nan 8.250 nan 0.000 0.474 280 F N 1.164 120.999 119.950 -0.192 0.000 2.772 280 F HA 0.298 4.806 4.527 -0.031 0.000 0.302 280 F C 0.826 176.554 175.800 -0.119 0.000 1.136 280 F CA -0.238 57.685 58.000 -0.129 0.000 1.322 280 F CB 1.162 40.092 39.000 -0.116 0.000 0.967 280 F HN 0.273 nan 8.300 nan 0.000 0.513 281 G N 0.158 108.927 108.800 -0.052 0.000 2.249 281 G HA2 -0.370 3.569 3.960 -0.035 0.000 0.273 281 G HA3 -0.370 3.569 3.960 -0.035 0.000 0.273 281 G C 0.357 175.328 174.900 0.118 0.000 1.036 281 G CA 0.165 45.260 45.100 -0.007 0.000 0.824 281 G HN 0.535 nan 8.290 nan 0.000 0.504 282 F N -1.512 118.484 119.950 0.077 0.000 3.080 282 F HA -0.227 4.278 4.527 -0.035 0.000 0.292 282 F C 1.000 176.835 175.800 0.058 0.000 0.891 282 F CA 1.393 59.429 58.000 0.060 0.000 1.086 282 F CB -1.819 37.198 39.000 0.027 0.000 1.095 282 F HN 1.229 nan 8.300 nan 0.000 0.633 283 S N -0.739 115.077 115.700 0.192 0.000 2.536 283 S HA 0.665 5.114 4.470 -0.035 0.000 0.271 283 S C -0.696 173.930 174.600 0.044 0.000 1.134 283 S CA -1.293 56.977 58.200 0.115 0.000 0.897 283 S CB 2.001 65.250 63.200 0.082 0.000 1.094 283 S HN 0.323 nan 8.310 nan 0.000 0.473 284 L N 3.972 125.203 121.223 0.013 0.000 2.559 284 L HA 0.293 4.612 4.340 -0.035 0.000 0.274 284 L C -0.966 175.768 176.870 -0.227 0.000 1.205 284 L CA -0.983 53.818 54.840 -0.066 0.000 0.907 284 L CB 0.046 42.106 42.059 0.002 0.000 1.153 284 L HN 0.663 nan 8.230 nan 0.000 0.490 285 P HA -0.114 nan 4.420 nan 0.000 0.218 285 P C -0.966 176.252 177.300 -0.137 0.000 1.149 285 P CA 1.248 64.006 63.100 -0.570 0.000 0.817 285 P CB -0.038 30.907 31.700 -1.259 0.000 0.785 286 Y N -6.329 113.797 120.300 -0.290 0.000 2.604 286 Y HA 0.408 4.942 4.550 -0.027 0.000 0.331 286 Y C 0.805 176.645 175.900 -0.101 0.000 1.158 286 Y CA -1.176 56.821 58.100 -0.171 0.000 1.056 286 Y CB 0.457 38.811 38.460 -0.176 0.000 1.330 286 Y HN -0.329 nan 8.280 nan 0.000 0.457 287 V N 1.696 121.616 119.914 0.010 0.000 2.568 287 V HA -0.243 3.856 4.120 -0.035 0.000 0.253 287 V C 1.055 177.057 176.094 -0.154 0.000 1.072 287 V CA 2.504 64.776 62.300 -0.047 0.000 1.084 287 V CB -0.348 31.477 31.823 0.003 0.000 0.676 287 V HN 0.953 nan 8.190 nan 0.000 0.469 288 Q N -1.011 118.640 119.800 -0.248 0.000 2.280 288 Q HA 0.141 4.459 4.340 -0.035 0.000 0.202 288 Q C 0.089 175.597 176.000 -0.820 0.000 0.903 288 Q CA -0.129 55.195 55.803 -0.798 0.000 0.948 288 Q CB -0.102 28.141 28.738 -0.824 0.000 1.058 288 Q HN 0.766 nan 8.270 nan 0.000 0.493 289 Y N 0.085 119.762 120.300 -1.038 0.000 2.402 289 Y HA 0.133 4.662 4.550 -0.035 0.000 0.333 289 Y C -0.154 175.315 175.900 -0.719 0.000 1.076 289 Y CA -0.751 56.664 58.100 -1.143 0.000 1.299 289 Y CB 0.253 37.892 38.460 -1.367 0.000 1.197 289 Y HN 0.126 nan 8.280 nan 0.000 0.517 290 F N 4.807 124.046 119.950 -1.184 0.000 2.791 290 F HA 0.484 4.989 4.527 -0.036 0.000 0.316 290 F C 0.640 175.875 175.800 -0.942 0.000 1.134 290 F CA -0.506 56.830 58.000 -1.106 0.000 1.222 290 F CB -0.043 38.670 39.000 -0.479 0.000 1.034 290 F HN 0.603 nan 8.300 nan 0.000 0.516 291 G N -0.362 107.566 108.800 -1.454 0.000 2.547 291 G HA2 0.471 4.410 3.960 -0.035 0.000 0.291 291 G HA3 0.471 4.410 3.960 -0.035 0.000 0.291 291 G C 0.671 175.376 174.900 -0.326 0.000 1.211 291 G CA 0.195 44.817 45.100 -0.798 0.000 0.950 291 G HN 0.824 nan 8.290 nan 0.000 0.504 292 G N -1.680 107.065 108.800 -0.092 0.000 3.692 292 G HA2 -0.123 3.816 3.960 -0.035 0.000 0.265 292 G HA3 -0.123 3.816 3.960 -0.035 0.000 0.265 292 G C -0.193 174.706 174.900 -0.001 0.000 1.733 292 G CA 0.391 45.515 45.100 0.040 0.000 1.144 292 G HN 1.673 nan 8.290 nan 0.000 0.602 293 V N 1.900 121.775 119.914 -0.064 0.000 2.577 293 V HA 0.748 4.847 4.120 -0.035 0.000 0.303 293 V C 0.159 176.127 176.094 -0.209 0.000 1.042 293 V CA 0.268 62.508 62.300 -0.100 0.000 0.872 293 V CB 1.433 33.177 31.823 -0.130 0.000 0.998 293 V HN 1.669 nan 8.190 nan 0.000 0.423 294 S N 3.036 118.642 115.700 -0.156 0.000 2.627 294 S HA 0.988 5.437 4.470 -0.035 0.000 0.283 294 S C -0.717 173.929 174.600 0.077 0.000 1.127 294 S CA -0.447 57.633 58.200 -0.201 0.000 0.863 294 S CB 2.457 65.279 63.200 -0.631 0.000 1.121 294 S HN 1.586 nan 8.310 nan 0.000 0.479 295 A N 1.479 124.405 122.820 0.176 0.000 2.408 295 A HA 0.744 5.043 4.320 -0.035 0.000 0.295 295 A C -1.170 176.658 177.584 0.408 0.000 1.040 295 A CA -0.758 51.429 52.037 0.251 0.000 0.707 295 A CB 0.866 19.949 19.000 0.138 0.000 1.235 295 A HN 0.838 nan 8.150 nan 0.000 0.418 296 L N 2.209 123.736 121.223 0.507 0.000 2.362 296 L HA 0.575 4.894 4.340 -0.035 0.000 0.271 296 L C 0.806 177.949 176.870 0.455 0.000 1.002 296 L CA -0.807 54.339 54.840 0.510 0.000 0.818 296 L CB 2.107 44.548 42.059 0.637 0.000 1.298 296 L HN 0.899 nan 8.230 nan 0.000 0.420 297 S N 0.831 116.753 115.700 0.370 0.000 2.596 297 S HA 0.081 4.530 4.470 -0.035 0.000 0.260 297 S C 0.951 175.825 174.600 0.456 0.000 1.336 297 S CA -0.390 58.019 58.200 0.348 0.000 0.993 297 S CB 1.424 64.775 63.200 0.252 0.000 0.923 297 S HN 0.793 nan 8.310 nan 0.000 0.567 298 K N 0.657 121.359 120.400 0.504 0.000 2.063 298 K HA -0.218 4.080 4.320 -0.035 0.000 0.208 298 K C 2.216 179.040 176.600 0.374 0.000 1.048 298 K CA 1.836 58.469 56.287 0.578 0.000 0.928 298 K CB -0.334 32.495 32.500 0.547 0.000 0.713 298 K HN 0.764 nan 8.250 nan 0.000 0.442 299 Q N 0.128 120.091 119.800 0.272 0.000 2.079 299 Q HA -0.171 4.148 4.340 -0.035 0.000 0.200 299 Q C 2.225 178.318 176.000 0.155 0.000 0.974 299 Q CA 1.684 57.598 55.803 0.184 0.000 0.840 299 Q CB 0.015 28.838 28.738 0.143 0.000 0.898 299 Q HN 0.411 nan 8.270 nan 0.000 0.430 300 Q N -0.276 119.636 119.800 0.188 0.000 2.084 300 Q HA -0.174 4.145 4.340 -0.035 0.000 0.202 300 Q C 1.772 177.840 176.000 0.114 0.000 0.978 300 Q CA 1.347 57.240 55.803 0.150 0.000 0.844 300 Q CB -0.184 28.674 28.738 0.199 0.000 0.898 300 Q HN 0.300 nan 8.270 nan 0.000 0.426 301 F N 0.626 120.569 119.950 -0.012 0.000 2.102 301 F HA -0.215 4.291 4.527 -0.035 0.000 0.298 301 F C 1.719 177.336 175.800 -0.306 0.000 1.105 301 F CA 0.894 58.755 58.000 -0.232 0.000 1.239 301 F CB -0.028 38.714 39.000 -0.431 0.000 0.991 301 F HN 0.032 nan 8.300 nan 0.000 0.474 302 L N -0.257 120.935 121.223 -0.052 0.000 2.046 302 L HA -0.185 4.134 4.340 -0.035 0.000 0.208 302 L C 2.807 179.604 176.870 -0.121 0.000 1.077 302 L CA 1.919 56.705 54.840 -0.089 0.000 0.747 302 L CB -1.657 40.445 42.059 0.071 0.000 0.896 302 L HN 0.271 nan 8.230 nan 0.000 0.432 303 S N -0.058 115.603 115.700 -0.066 0.000 2.374 303 S HA -0.173 4.276 4.470 -0.035 0.000 0.227 303 S C 1.708 176.245 174.600 -0.105 0.000 1.037 303 S CA 1.597 59.762 58.200 -0.057 0.000 1.024 303 S CB -0.318 62.872 63.200 -0.017 0.000 0.861 303 S HN 0.521 nan 8.310 nan 0.000 0.456 304 I N -0.955 119.509 120.570 -0.177 0.000 3.810 304 I HA 0.328 4.477 4.170 -0.035 0.000 0.322 304 I C 0.545 176.510 176.117 -0.252 0.000 1.288 304 I CA 0.193 61.383 61.300 -0.183 0.000 1.143 304 I CB -0.927 36.969 38.000 -0.174 0.000 1.012 304 I HN 0.384 nan 8.210 nan 0.000 0.423 305 N N 2.076 120.602 118.700 -0.290 0.000 2.735 305 N HA -0.185 4.534 4.740 -0.035 0.000 0.248 305 N C 0.813 176.027 175.510 -0.493 0.000 1.083 305 N CA 0.253 53.127 53.050 -0.293 0.000 0.703 305 N CB -1.008 37.379 38.487 -0.166 0.000 1.005 305 N HN 0.934 nan 8.380 nan 0.000 0.550 306 G N -0.544 107.671 108.800 -0.976 0.000 2.575 306 G HA2 -0.323 3.616 3.960 -0.035 0.000 0.267 306 G HA3 -0.323 3.616 3.960 -0.035 0.000 0.267 306 G C -0.317 174.103 174.900 -0.799 0.000 1.264 306 G CA 0.388 44.442 45.100 -1.743 0.000 0.935 306 G HN 0.292 nan 8.290 nan 0.000 0.568 307 F N 2.547 122.131 119.950 -0.610 0.000 2.450 307 F HA 0.623 5.130 4.527 -0.033 0.000 0.328 307 F C -1.269 174.395 175.800 -0.226 0.000 1.068 307 F CA -2.349 55.438 58.000 -0.355 0.000 1.007 307 F CB 0.913 39.737 39.000 -0.293 0.000 1.251 307 F HN 0.343 nan 8.300 nan 0.000 0.492 308 P HA 0.109 nan 4.420 nan 0.000 0.272 308 P C -0.387 176.930 177.300 0.028 0.000 1.223 308 P CA -0.055 63.081 63.100 0.061 0.000 0.784 308 P CB 1.120 32.930 31.700 0.184 0.000 0.923 309 N N 1.309 120.015 118.700 0.010 0.000 2.220 309 N HA 0.040 4.759 4.740 -0.035 0.000 0.195 309 N C 0.551 175.968 175.510 -0.155 0.000 1.123 309 N CA 0.279 53.281 53.050 -0.080 0.000 0.874 309 N CB -0.026 38.449 38.487 -0.021 0.000 0.995 309 N HN 0.504 nan 8.380 nan 0.000 0.498 310 N N -0.118 118.568 118.700 -0.024 0.000 2.314 310 N HA 0.048 4.767 4.740 -0.035 0.000 0.200 310 N C -0.823 174.600 175.510 -0.146 0.000 1.135 310 N CA -0.047 52.989 53.050 -0.022 0.000 0.835 310 N CB 0.227 38.731 38.487 0.027 0.000 0.989 310 N HN 0.091 nan 8.380 nan 0.000 0.478 311 Y N 0.256 120.384 120.300 -0.287 0.000 2.434 311 Y HA 0.252 4.780 4.550 -0.037 0.000 0.341 311 Y C -0.699 175.019 175.900 -0.303 0.000 0.965 311 Y CA -1.005 56.985 58.100 -0.184 0.000 1.205 311 Y CB 0.061 38.426 38.460 -0.158 0.000 1.121 311 Y HN 0.006 nan 8.280 nan 0.000 0.507 312 W N 2.575 123.930 121.300 0.092 0.000 2.433 312 W HA 0.612 5.250 4.660 -0.036 0.000 0.315 312 W C 0.510 177.110 176.519 0.135 0.000 1.087 312 W CA -0.168 57.234 57.345 0.095 0.000 1.205 312 W CB 1.445 30.938 29.460 0.054 0.000 1.288 312 W HN 0.859 nan 8.180 nan 0.000 0.504 313 G N 1.797 110.825 108.800 0.380 0.000 2.685 313 G HA2 -0.260 3.679 3.960 -0.035 0.000 0.387 313 G HA3 -0.260 3.679 3.960 -0.035 0.000 0.387 313 G C -1.434 173.675 174.900 0.348 0.000 1.324 313 G CA -1.077 44.233 45.100 0.350 0.000 0.878 313 G HN 0.736 nan 8.290 nan 0.000 0.527 314 W N 1.239 122.622 121.300 0.139 0.000 2.218 314 W HA 0.534 5.171 4.660 -0.039 0.000 0.326 314 W C 0.838 177.402 176.519 0.076 0.000 1.276 314 W CA 1.798 59.206 57.345 0.106 0.000 1.210 314 W CB 0.703 30.211 29.460 0.079 0.000 1.143 314 W HN 2.399 nan 8.180 nan 0.000 0.563 315 G N 2.923 111.337 108.800 -0.645 0.000 2.705 315 G HA2 0.356 4.295 3.960 -0.035 0.000 0.686 315 G HA3 0.356 4.295 3.960 -0.035 0.000 0.686 315 G C 0.556 175.253 174.900 -0.339 0.000 1.285 315 G CA 0.054 44.677 45.100 -0.795 0.000 0.800 315 G HN 2.122 nan 8.290 nan 0.000 0.611 316 G N 0.239 108.827 108.800 -0.353 0.000 2.347 316 G HA2 -0.210 3.729 3.960 -0.035 0.000 0.247 316 G HA3 -0.210 3.729 3.960 -0.035 0.000 0.247 316 G C 1.424 176.024 174.900 -0.499 0.000 1.037 316 G CA 1.499 46.460 45.100 -0.232 0.000 0.622 316 G HN 2.245 nan 8.290 nan 0.000 0.521 317 E N 2.075 121.866 120.200 -0.681 0.000 2.153 317 E HA -0.157 4.172 4.350 -0.035 0.000 0.194 317 E C 1.791 178.004 176.600 -0.646 0.000 0.988 317 E CA 2.024 57.825 56.400 -0.999 0.000 0.811 317 E CB -0.665 28.636 29.700 -0.664 0.000 0.746 317 E HN 0.599 nan 8.360 nan 0.000 0.466 318 D N 1.239 121.373 120.400 -0.444 0.000 2.183 318 D HA -0.175 4.444 4.640 -0.035 0.000 0.203 318 D C 1.284 177.464 176.300 -0.201 0.000 0.969 318 D CA 0.921 54.726 54.000 -0.325 0.000 0.842 318 D CB -0.454 40.159 40.800 -0.312 0.000 0.957 318 D HN 0.165 nan 8.370 nan 0.000 0.484 319 D N 0.878 121.175 120.400 -0.172 0.000 2.149 319 D HA -0.145 4.474 4.640 -0.035 0.000 0.201 319 D C 1.710 177.977 176.300 -0.054 0.000 0.972 319 D CA 0.760 54.729 54.000 -0.051 0.000 0.835 319 D CB -0.173 40.634 40.800 0.012 0.000 0.966 319 D HN 0.324 nan 8.370 nan 0.000 0.476 320 D N 1.033 121.321 120.400 -0.187 0.000 2.097 320 D HA -0.127 4.492 4.640 -0.035 0.000 0.195 320 D C 2.327 178.542 176.300 -0.142 0.000 0.989 320 D CA 0.577 54.495 54.000 -0.137 0.000 0.827 320 D CB 0.042 40.650 40.800 -0.321 0.000 0.966 320 D HN 0.173 nan 8.370 nan 0.000 0.456 321 I N 0.097 120.513 120.570 -0.258 0.000 2.226 321 I HA -0.286 3.863 4.170 -0.035 0.000 0.245 321 I C 2.475 178.423 176.117 -0.282 0.000 1.100 321 I CA 0.946 62.080 61.300 -0.276 0.000 1.374 321 I CB -0.435 37.289 38.000 -0.460 0.000 1.057 321 I HN 0.109 nan 8.210 nan 0.000 0.413 322 Y N 2.243 122.305 120.300 -0.396 0.000 2.128 322 Y HA -0.322 4.208 4.550 -0.033 0.000 0.284 322 Y C 2.379 178.069 175.900 -0.349 0.000 1.154 322 Y CA 1.876 59.691 58.100 -0.474 0.000 1.149 322 Y CB -0.314 37.945 38.460 -0.334 0.000 0.976 322 Y HN 0.197 nan 8.280 nan 0.000 0.505 323 N N 0.399 119.034 118.700 -0.109 0.000 2.120 323 N HA -0.157 4.562 4.740 -0.035 0.000 0.188 323 N C 1.846 177.215 175.510 -0.236 0.000 1.024 323 N CA 1.702 54.614 53.050 -0.229 0.000 0.852 323 N CB -0.389 38.088 38.487 -0.016 0.000 1.003 323 N HN 0.449 nan 8.380 nan 0.000 0.424 324 R N 0.464 120.918 120.500 -0.077 0.000 2.081 324 R HA 0.019 4.338 4.340 -0.035 0.000 0.235 324 R C 2.264 178.503 176.300 -0.102 0.000 1.131 324 R CA 0.811 56.920 56.100 0.016 0.000 0.960 324 R CB -0.475 29.805 30.300 -0.033 0.000 0.856 324 R HN 0.219 nan 8.270 nan 0.000 0.436 325 L N 0.240 121.300 121.223 -0.271 0.000 2.046 325 L HA -0.156 4.163 4.340 -0.035 0.000 0.208 325 L C 2.716 179.391 176.870 -0.324 0.000 1.077 325 L CA 1.269 55.926 54.840 -0.304 0.000 0.747 325 L CB -0.610 41.170 42.059 -0.463 0.000 0.896 325 L HN 0.251 nan 8.230 nan 0.000 0.432 326 A N -0.238 122.283 122.820 -0.498 0.000 1.930 326 A HA -0.177 4.122 4.320 -0.035 0.000 0.217 326 A C 2.103 179.508 177.584 -0.299 0.000 1.175 326 A CA 1.317 53.061 52.037 -0.488 0.000 0.627 326 A CB -0.835 17.750 19.000 -0.690 0.000 0.815 326 A HN 0.346 nan 8.150 nan 0.000 0.443 327 F N -0.453 119.402 119.950 -0.159 0.000 2.293 327 F HA -0.084 4.423 4.527 -0.035 0.000 0.300 327 F C 2.117 177.863 175.800 -0.090 0.000 1.086 327 F CA 0.552 58.491 58.000 -0.101 0.000 1.375 327 F CB 0.158 39.109 39.000 -0.083 0.000 1.045 327 F HN 0.042 nan 8.300 nan 0.000 0.516 328 R N 0.577 121.118 120.500 0.067 0.000 2.363 328 R HA 0.168 4.487 4.340 -0.035 0.000 0.236 328 R C 1.224 177.516 176.300 -0.013 0.000 0.966 328 R CA 0.579 56.690 56.100 0.017 0.000 1.100 328 R CB -0.698 29.594 30.300 -0.013 0.000 1.125 328 R HN 0.329 nan 8.270 nan 0.000 0.514 329 G N 1.316 110.098 108.800 -0.030 0.000 2.160 329 G HA2 -0.305 3.634 3.960 -0.035 0.000 0.251 329 G HA3 -0.305 3.634 3.960 -0.035 0.000 0.251 329 G C 0.163 175.025 174.900 -0.063 0.000 1.008 329 G CA 0.467 45.541 45.100 -0.043 0.000 0.724 329 G HN 0.260 nan 8.290 nan 0.000 0.514 330 M N 0.437 119.975 119.600 -0.104 0.000 2.573 330 M HA 0.616 5.075 4.480 -0.035 0.000 0.309 330 M C 0.750 176.958 176.300 -0.153 0.000 1.202 330 M CA -0.333 54.907 55.300 -0.099 0.000 0.975 330 M CB 1.996 34.542 32.600 -0.090 0.000 1.600 330 M HN 0.441 nan 8.290 nan 0.000 0.479 331 S N 0.042 115.679 115.700 -0.105 0.000 2.689 331 S HA 0.764 5.213 4.470 -0.035 0.000 0.306 331 S C -0.732 173.821 174.600 -0.078 0.000 1.104 331 S CA -0.966 57.170 58.200 -0.108 0.000 0.973 331 S CB 1.551 64.724 63.200 -0.045 0.000 1.121 331 S HN 0.440 nan 8.310 nan 0.000 0.523 332 V N 2.059 121.950 119.914 -0.037 0.000 2.383 332 V HA 0.545 4.644 4.120 -0.035 0.000 0.275 332 V C 0.440 176.581 176.094 0.078 0.000 1.036 332 V CA -0.486 61.845 62.300 0.051 0.000 0.889 332 V CB 1.073 32.973 31.823 0.130 0.000 0.985 332 V HN 0.977 nan 8.190 nan 0.000 0.459 333 S N 6.558 122.303 115.700 0.076 0.000 2.562 333 S HA 0.709 5.158 4.470 -0.035 0.000 0.275 333 S C -0.317 174.259 174.600 -0.041 0.000 1.281 333 S CA -0.583 57.612 58.200 -0.008 0.000 1.045 333 S CB 0.473 63.641 63.200 -0.053 0.000 0.962 333 S HN 0.759 nan 8.310 nan 0.000 0.503 334 R N 2.778 123.228 120.500 -0.084 0.000 2.668 334 R HA 0.490 4.809 4.340 -0.035 0.000 0.272 334 R C -2.656 173.568 176.300 -0.125 0.000 1.019 334 R CA -1.625 54.421 56.100 -0.089 0.000 0.894 334 R CB 1.831 32.140 30.300 0.014 0.000 1.228 334 R HN 0.542 nan 8.270 nan 0.000 0.460 335 P HA 0.064 nan 4.420 nan 0.000 0.277 335 P C -0.957 176.315 177.300 -0.046 0.000 1.271 335 P CA -0.553 62.491 63.100 -0.093 0.000 0.795 335 P CB 0.562 32.219 31.700 -0.071 0.000 1.101 336 N N -0.747 117.937 118.700 -0.028 0.000 2.354 336 N HA 0.069 4.788 4.740 -0.035 0.000 0.246 336 N C 1.009 176.515 175.510 -0.006 0.000 1.285 336 N CA -0.376 52.665 53.050 -0.014 0.000 0.925 336 N CB 0.618 39.096 38.487 -0.015 0.000 1.174 336 N HN 0.378 nan 8.380 nan 0.000 0.478 337 A N 0.764 123.588 122.820 0.006 0.000 2.076 337 A HA -0.067 4.231 4.320 -0.035 0.000 0.220 337 A C 2.107 179.694 177.584 0.006 0.000 1.160 337 A CA 1.098 53.149 52.037 0.023 0.000 0.653 337 A CB -0.609 18.413 19.000 0.038 0.000 0.801 337 A HN 0.516 nan 8.150 nan 0.000 0.455 338 V N 0.146 120.047 119.914 -0.021 0.000 2.302 338 V HA -0.155 3.944 4.120 -0.035 0.000 0.243 338 V C 2.341 178.414 176.094 -0.036 0.000 1.036 338 V CA 1.392 63.662 62.300 -0.050 0.000 1.020 338 V CB -0.519 31.268 31.823 -0.059 0.000 0.657 338 V HN 0.494 nan 8.190 nan 0.000 0.453 339 I N 1.352 121.910 120.570 -0.020 0.000 2.361 339 I HA -0.111 4.037 4.170 -0.035 0.000 0.251 339 I C 2.274 178.405 176.117 0.024 0.000 1.133 339 I CA 1.909 63.213 61.300 0.006 0.000 1.413 339 I CB -1.589 36.418 38.000 0.012 0.000 1.073 339 I HN 0.429 nan 8.210 nan 0.000 0.424 340 G N 1.059 109.869 108.800 0.016 0.000 3.181 340 G HA2 -0.039 3.900 3.960 -0.035 0.000 0.219 340 G HA3 -0.039 3.900 3.960 -0.035 0.000 0.219 340 G C 0.719 175.659 174.900 0.066 0.000 1.182 340 G CA -0.312 44.802 45.100 0.024 0.000 0.791 340 G HN 0.240 nan 8.290 nan 0.000 0.537 341 K N 1.132 121.578 120.400 0.077 0.000 2.489 341 K HA 0.214 4.513 4.320 -0.035 0.000 0.278 341 K C -0.470 176.239 176.600 0.182 0.000 1.000 341 K CA 0.750 57.141 56.287 0.173 0.000 1.012 341 K CB 0.517 33.030 32.500 0.023 0.000 0.903 341 K HN 0.033 nan 8.250 nan 0.000 0.485 342 T N 3.091 117.797 114.554 0.254 0.000 2.933 342 T HA 0.311 4.640 4.350 -0.035 0.000 0.305 342 T C -0.532 174.241 174.700 0.122 0.000 1.092 342 T CA -0.838 61.353 62.100 0.152 0.000 1.008 342 T CB 1.692 70.626 68.868 0.111 0.000 1.102 342 T HN 0.400 nan 8.240 nan 0.000 0.469 343 R N 1.890 122.448 120.500 0.097 0.000 2.532 343 R HA 0.612 4.931 4.340 -0.035 0.000 0.295 343 R C -0.665 175.681 176.300 0.077 0.000 0.968 343 R CA -0.765 55.386 56.100 0.085 0.000 0.916 343 R CB 1.972 32.364 30.300 0.154 0.000 1.124 343 R HN 0.493 nan 8.270 nan 0.000 0.463 344 M N 4.000 123.595 119.600 -0.008 0.000 2.227 344 M HA 0.374 4.832 4.480 -0.035 0.000 0.335 344 M C -0.678 175.508 176.300 -0.190 0.000 1.053 344 M CA -0.750 54.502 55.300 -0.080 0.000 0.973 344 M CB 1.215 33.755 32.600 -0.100 0.000 1.623 344 M HN 0.549 nan 8.290 nan 0.000 0.434 345 I N 5.089 125.373 120.570 -0.477 0.000 2.668 345 I HA -0.017 4.132 4.170 -0.035 0.000 0.285 345 I C 0.512 176.434 176.117 -0.326 0.000 1.168 345 I CA 0.300 61.152 61.300 -0.748 0.000 1.424 345 I CB 0.097 37.415 38.000 -1.137 0.000 1.377 345 I HN 0.650 nan 8.210 nan 0.000 0.560 346 R N 5.202 125.582 120.500 -0.200 0.000 2.570 346 R HA 0.205 4.524 4.340 -0.035 0.000 0.277 346 R C -0.535 175.738 176.300 -0.045 0.000 1.039 346 R CA 0.155 56.162 56.100 -0.155 0.000 1.065 346 R CB 0.231 30.474 30.300 -0.095 0.000 0.964 346 R HN 0.701 nan 8.270 nan 0.000 0.428 347 H N -1.916 117.121 119.070 -0.055 0.000 3.042 347 H HA 0.350 4.885 4.556 -0.035 0.000 0.346 347 H C -1.251 174.059 175.328 -0.031 0.000 1.294 347 H CA -0.923 55.128 56.048 0.004 0.000 1.141 347 H CB 1.040 30.872 29.762 0.116 0.000 1.872 347 H HN 0.405 nan 8.280 nan 0.000 0.541 348 S N 0.233 116.028 115.700 0.159 0.000 2.669 348 S HA 0.464 4.912 4.470 -0.035 0.000 0.270 348 S C 0.068 174.755 174.600 0.144 0.000 1.225 348 S CA -0.768 57.470 58.200 0.065 0.000 0.991 348 S CB 0.570 63.781 63.200 0.018 0.000 0.987 348 S HN 0.673 nan 8.310 nan 0.000 0.552 349 R N 1.726 122.237 120.500 0.019 0.000 2.539 349 R HA 0.258 4.577 4.340 -0.035 0.000 0.275 349 R C -0.830 175.448 176.300 -0.037 0.000 1.077 349 R CA -0.029 56.062 56.100 -0.016 0.000 1.097 349 R CB -0.106 30.123 30.300 -0.119 0.000 1.018 349 R HN 0.611 nan 8.270 nan 0.000 0.483 350 D N 2.379 122.738 120.400 -0.068 0.000 2.256 350 D HA 0.089 4.708 4.640 -0.035 0.000 0.250 350 D C -0.110 176.156 176.300 -0.057 0.000 1.093 350 D CA -0.350 53.593 54.000 -0.095 0.000 0.882 350 D CB 1.220 41.911 40.800 -0.182 0.000 1.185 350 D HN 0.128 nan 8.370 nan 0.000 0.437 351 K N 1.252 121.627 120.400 -0.042 0.000 2.355 351 K HA -0.022 4.277 4.320 -0.035 0.000 0.270 351 K C 0.254 176.863 176.600 0.015 0.000 1.003 351 K CA 0.086 56.366 56.287 -0.011 0.000 0.957 351 K CB 0.326 32.821 32.500 -0.008 0.000 0.939 351 K HN 0.195 nan 8.250 nan 0.000 0.482 352 K N 0.781 121.211 120.400 0.050 0.000 3.512 352 K HA -0.194 4.105 4.320 -0.035 0.000 0.309 352 K C -0.737 175.961 176.600 0.164 0.000 1.350 352 K CA 1.340 57.690 56.287 0.105 0.000 0.960 352 K CB -1.937 30.632 32.500 0.115 0.000 1.290 352 K HN 0.711 nan 8.250 nan 0.000 0.454 353 N N 0.632 119.405 118.700 0.121 0.000 2.622 353 N HA 0.143 4.862 4.740 -0.035 0.000 0.304 353 N C -1.211 174.401 175.510 0.169 0.000 1.844 353 N CA -0.293 52.869 53.050 0.187 0.000 0.886 353 N CB 0.566 39.112 38.487 0.099 0.000 1.366 353 N HN 0.132 nan 8.380 nan 0.000 0.491 354 E N 0.340 120.620 120.200 0.132 0.000 2.392 354 E HA 0.287 4.616 4.350 -0.035 0.000 0.259 354 E C -2.283 174.421 176.600 0.174 0.000 1.108 354 E CA -1.575 54.873 56.400 0.080 0.000 0.916 354 E CB 0.195 29.927 29.700 0.055 0.000 0.989 354 E HN 0.230 nan 8.360 nan 0.000 0.432 355 P HA -0.079 nan 4.420 nan 0.000 0.262 355 P C -0.690 176.744 177.300 0.224 0.000 1.182 355 P CA 0.145 63.426 63.100 0.301 0.000 0.761 355 P CB 0.310 32.116 31.700 0.177 0.000 0.795 356 N N 5.379 124.220 118.700 0.235 0.000 2.431 356 N HA 0.066 4.785 4.740 -0.035 0.000 0.265 356 N C -1.639 173.908 175.510 0.061 0.000 1.184 356 N CA -1.969 51.166 53.050 0.142 0.000 0.943 356 N CB 0.162 38.736 38.487 0.144 0.000 1.080 356 N HN 0.181 nan 8.380 nan 0.000 0.477 357 P HA -0.088 nan 4.420 nan 0.000 0.222 357 P C 0.264 177.588 177.300 0.039 0.000 1.147 357 P CA 1.302 64.436 63.100 0.057 0.000 0.790 357 P CB 0.262 31.999 31.700 0.062 0.000 0.780 358 Q N -0.769 119.040 119.800 0.015 0.000 2.360 358 Q HA 0.065 4.384 4.340 -0.035 0.000 0.202 358 Q C 2.073 178.048 176.000 -0.042 0.000 0.915 358 Q CA -0.093 55.711 55.803 0.001 0.000 0.943 358 Q CB -0.248 28.477 28.738 -0.021 0.000 1.064 358 Q HN 0.385 nan 8.270 nan 0.000 0.511 359 R N 0.654 121.094 120.500 -0.101 0.000 2.096 359 R HA -0.170 4.149 4.340 -0.035 0.000 0.240 359 R C 1.460 177.710 176.300 -0.083 0.000 1.139 359 R CA 1.741 57.770 56.100 -0.119 0.000 0.952 359 R CB -0.841 29.315 30.300 -0.240 0.000 0.854 359 R HN 0.191 nan 8.270 nan 0.000 0.436 360 F N 1.827 121.838 119.950 0.102 0.000 2.234 360 F HA -0.108 4.409 4.527 -0.016 0.000 0.299 360 F C 2.174 178.008 175.800 0.057 0.000 1.087 360 F CA 0.909 58.951 58.000 0.069 0.000 1.340 360 F CB -0.129 38.898 39.000 0.045 0.000 1.031 360 F HN 0.044 nan 8.300 nan 0.000 0.500 361 D N 0.119 120.646 120.400 0.213 0.000 2.144 361 D HA -0.094 4.525 4.640 -0.035 0.000 0.200 361 D C 2.262 178.669 176.300 0.179 0.000 0.978 361 D CA 0.926 55.028 54.000 0.170 0.000 0.833 361 D CB -0.308 40.583 40.800 0.151 0.000 0.961 361 D HN 0.274 nan 8.370 nan 0.000 0.470 362 R N 0.307 120.875 120.500 0.113 0.000 2.075 362 R HA 0.006 4.325 4.340 -0.035 0.000 0.232 362 R C 2.561 178.994 176.300 0.222 0.000 1.126 362 R CA 0.606 56.760 56.100 0.090 0.000 0.963 362 R CB -0.261 29.880 30.300 -0.264 0.000 0.858 362 R HN 0.203 nan 8.270 nan 0.000 0.435 363 I N 0.765 121.490 120.570 0.258 0.000 2.335 363 I HA -0.255 3.894 4.170 -0.035 0.000 0.251 363 I C 2.392 178.592 176.117 0.138 0.000 1.129 363 I CA 1.110 62.549 61.300 0.233 0.000 1.402 363 I CB -0.274 37.852 38.000 0.209 0.000 1.069 363 I HN 0.206 nan 8.210 nan 0.000 0.424 364 A N -0.491 122.357 122.820 0.048 0.000 2.119 364 A HA -0.165 4.134 4.320 -0.035 0.000 0.217 364 A C 1.552 178.976 177.584 -0.266 0.000 1.153 364 A CA 1.304 53.260 52.037 -0.135 0.000 0.692 364 A CB -0.796 18.044 19.000 -0.266 0.000 0.799 364 A HN 0.538 nan 8.150 nan 0.000 0.458 365 H N -1.773 117.369 119.070 0.120 0.000 2.528 365 H HA 0.148 4.685 4.556 -0.032 0.000 0.282 365 H C 1.579 176.962 175.328 0.092 0.000 1.097 365 H CA 0.434 56.534 56.048 0.087 0.000 1.121 365 H CB 0.378 30.168 29.762 0.047 0.000 1.590 365 H HN 0.336 nan 8.280 nan 0.000 0.553 366 T N 0.460 115.157 114.554 0.237 0.000 2.653 366 T HA -0.284 4.045 4.350 -0.035 0.000 0.268 366 T C 1.969 176.731 174.700 0.103 0.000 1.035 366 T CA 1.700 63.937 62.100 0.228 0.000 1.154 366 T CB 0.013 69.064 68.868 0.306 0.000 0.862 366 T HN 0.407 nan 8.240 nan 0.000 0.441 367 K N 0.946 121.329 120.400 -0.028 0.000 2.113 367 K HA -0.215 4.084 4.320 -0.035 0.000 0.208 367 K C 2.392 178.799 176.600 -0.322 0.000 1.047 367 K CA 1.807 57.689 56.287 -0.675 0.000 0.928 367 K CB -0.027 31.786 32.500 -1.145 0.000 0.716 367 K HN 0.662 nan 8.250 nan 0.000 0.446 368 E N -0.933 119.194 120.200 -0.121 0.000 2.140 368 E HA -0.087 4.242 4.350 -0.035 0.000 0.191 368 E C 1.687 178.258 176.600 -0.048 0.000 0.973 368 E CA 1.385 57.738 56.400 -0.078 0.000 0.829 368 E CB -0.214 29.469 29.700 -0.029 0.000 0.781 368 E HN 0.357 nan 8.360 nan 0.000 0.466 369 T N 0.154 114.707 114.554 -0.002 0.000 3.067 369 T HA -0.011 4.318 4.350 -0.035 0.000 0.261 369 T C 2.187 176.889 174.700 0.003 0.000 1.110 369 T CA 0.771 62.876 62.100 0.008 0.000 1.113 369 T CB -0.390 68.504 68.868 0.044 0.000 0.917 369 T HN 0.322 nan 8.240 nan 0.000 0.499 370 M N 0.563 120.159 119.600 -0.008 0.000 2.358 370 M HA 0.151 4.610 4.480 -0.035 0.000 0.264 370 M C 1.840 178.112 176.300 -0.046 0.000 1.064 370 M CA 1.434 56.723 55.300 -0.018 0.000 1.093 370 M CB -0.885 31.706 32.600 -0.016 0.000 1.401 370 M HN 0.160 nan 8.290 nan 0.000 0.440 371 L N 0.834 122.024 121.223 -0.055 0.000 2.156 371 L HA -0.050 4.269 4.340 -0.035 0.000 0.208 371 L C 2.584 179.431 176.870 -0.040 0.000 1.095 371 L CA 1.345 56.152 54.840 -0.055 0.000 0.770 371 L CB -0.524 41.498 42.059 -0.061 0.000 0.914 371 L HN 0.588 nan 8.230 nan 0.000 0.439 372 S N -3.033 112.650 115.700 -0.029 0.000 2.523 372 S HA 0.044 4.493 4.470 -0.035 0.000 0.217 372 S C 0.285 174.881 174.600 -0.005 0.000 0.996 372 S CA -0.383 57.807 58.200 -0.017 0.000 0.921 372 S CB 0.117 63.309 63.200 -0.014 0.000 0.829 372 S HN 0.277 nan 8.310 nan 0.000 0.495 373 D N 0.254 120.652 120.400 -0.004 0.000 2.469 373 D HA 0.660 5.279 4.640 -0.035 0.000 0.251 373 D C 0.132 176.426 176.300 -0.010 0.000 1.173 373 D CA 0.132 54.137 54.000 0.009 0.000 0.882 373 D CB 0.972 41.791 40.800 0.031 0.000 1.129 373 D HN 0.340 nan 8.370 nan 0.000 0.549 374 G N 1.914 110.701 108.800 -0.021 0.000 2.441 374 G HA2 0.004 3.943 3.960 -0.035 0.000 0.225 374 G HA3 0.004 3.943 3.960 -0.035 0.000 0.225 374 G C 0.109 174.976 174.900 -0.056 0.000 1.200 374 G CA -0.300 44.761 45.100 -0.066 0.000 0.947 374 G HN 0.381 nan 8.290 nan 0.000 0.484 375 L N 1.692 122.845 121.223 -0.116 0.000 2.043 375 L HA -0.064 4.255 4.340 -0.035 0.000 0.212 375 L C 2.671 179.550 176.870 0.014 0.000 1.075 375 L CA 2.987 57.801 54.840 -0.043 0.000 0.752 375 L CB -0.850 41.151 42.059 -0.098 0.000 0.891 375 L HN 0.723 nan 8.230 nan 0.000 0.432 376 N N -1.510 117.182 118.700 -0.013 0.000 2.520 376 N HA -0.120 4.599 4.740 -0.035 0.000 0.185 376 N C 1.249 176.772 175.510 0.022 0.000 1.068 376 N CA 1.201 54.256 53.050 0.009 0.000 0.911 376 N CB -0.579 37.903 38.487 -0.008 0.000 0.961 376 N HN 0.509 nan 8.380 nan 0.000 0.446 377 S N -1.382 114.333 115.700 0.026 0.000 2.730 377 S HA 0.245 4.694 4.470 -0.035 0.000 0.244 377 S C 0.130 174.770 174.600 0.067 0.000 1.022 377 S CA -0.852 57.372 58.200 0.040 0.000 1.014 377 S CB -0.417 62.801 63.200 0.031 0.000 0.963 377 S HN 0.176 nan 8.310 nan 0.000 0.540 378 L N 4.056 125.331 121.223 0.087 0.000 2.410 378 L HA 0.588 4.907 4.340 -0.035 0.000 0.273 378 L C -0.183 176.799 176.870 0.187 0.000 1.144 378 L CA 1.003 55.930 54.840 0.145 0.000 0.863 378 L CB 0.667 42.831 42.059 0.174 0.000 1.140 378 L HN 0.451 nan 8.230 nan 0.000 0.463 379 T N 2.594 117.276 114.554 0.215 0.000 2.912 379 T HA 0.756 5.085 4.350 -0.035 0.000 0.299 379 T C -0.854 174.014 174.700 0.280 0.000 1.052 379 T CA -0.491 61.705 62.100 0.159 0.000 0.996 379 T CB 1.408 70.326 68.868 0.084 0.000 1.070 379 T HN 0.760 nan 8.240 nan 0.000 0.465 380 Y N -0.359 119.976 120.300 0.059 0.000 2.741 380 Y HA 0.741 5.270 4.550 -0.035 0.000 0.339 380 Y C -1.872 174.062 175.900 0.056 0.000 1.226 380 Y CA -1.701 56.437 58.100 0.063 0.000 1.072 380 Y CB 1.384 39.880 38.460 0.060 0.000 1.331 380 Y HN 0.729 nan 8.280 nan 0.000 0.453 381 M N 2.592 122.296 119.600 0.174 0.000 2.321 381 M HA 0.572 5.031 4.480 -0.035 0.000 0.315 381 M C -1.443 174.971 176.300 0.190 0.000 1.052 381 M CA -1.180 54.164 55.300 0.072 0.000 0.936 381 M CB 2.443 35.080 32.600 0.062 0.000 1.639 381 M HN 0.520 nan 8.290 nan 0.000 0.433 382 V N 4.643 124.644 119.914 0.145 0.000 2.432 382 V HA 0.193 4.292 4.120 -0.035 0.000 0.271 382 V C 0.886 177.047 176.094 0.111 0.000 1.046 382 V CA -0.076 62.329 62.300 0.174 0.000 0.945 382 V CB 1.034 32.955 31.823 0.164 0.000 0.992 382 V HN 0.859 nan 8.190 nan 0.000 0.471 383 L N 3.004 124.294 121.223 0.112 0.000 2.470 383 L HA 0.452 4.771 4.340 -0.035 0.000 0.219 383 L C 0.796 177.710 176.870 0.073 0.000 1.071 383 L CA 0.529 55.420 54.840 0.085 0.000 0.850 383 L CB 0.331 42.444 42.059 0.090 0.000 1.040 383 L HN 0.720 nan 8.230 nan 0.000 0.475 384 E N -0.017 120.232 120.200 0.081 0.000 2.400 384 E HA 0.359 4.688 4.350 -0.035 0.000 0.285 384 E C -1.885 174.754 176.600 0.064 0.000 1.005 384 E CA -0.350 56.086 56.400 0.061 0.000 0.816 384 E CB 2.773 32.507 29.700 0.055 0.000 1.220 384 E HN -0.236 nan 8.360 nan 0.000 0.426 385 V N 3.686 123.624 119.914 0.039 0.000 2.444 385 V HA 0.384 4.483 4.120 -0.035 0.000 0.294 385 V C -0.656 175.421 176.094 -0.028 0.000 1.022 385 V CA -0.623 61.699 62.300 0.037 0.000 0.850 385 V CB 1.609 33.462 31.823 0.051 0.000 0.992 385 V HN 0.615 nan 8.190 nan 0.000 0.426 386 Q N 4.530 124.294 119.800 -0.060 0.000 2.331 386 Q HA 0.574 4.893 4.340 -0.035 0.000 0.267 386 Q C -0.916 174.929 176.000 -0.258 0.000 1.006 386 Q CA -0.899 54.773 55.803 -0.217 0.000 0.818 386 Q CB 2.556 31.110 28.738 -0.306 0.000 1.276 386 Q HN 0.507 nan 8.270 nan 0.000 0.450 387 R N 2.718 123.031 120.500 -0.311 0.000 2.246 387 R HA 0.391 4.709 4.340 -0.035 0.000 0.332 387 R C -1.050 175.029 176.300 -0.370 0.000 0.974 387 R CA -0.272 55.675 56.100 -0.255 0.000 0.837 387 R CB 0.494 30.701 30.300 -0.156 0.000 1.145 387 R HN 0.613 nan 8.270 nan 0.000 0.467 388 Y N 2.566 122.667 120.300 -0.332 0.000 2.602 388 Y HA 0.283 4.812 4.550 -0.035 0.000 0.330 388 Y C -1.060 174.663 175.900 -0.295 0.000 1.114 388 Y CA -2.271 55.599 58.100 -0.383 0.000 1.182 388 Y CB 1.733 39.753 38.460 -0.733 0.000 1.305 388 Y HN 0.331 nan 8.280 nan 0.000 0.502 389 P HA -0.132 nan 4.420 nan 0.000 0.218 389 P C 0.865 178.135 177.300 -0.050 0.000 1.149 389 P CA 1.682 64.755 63.100 -0.044 0.000 0.817 389 P CB 0.414 32.094 31.700 -0.033 0.000 0.785 390 L N -2.664 118.544 121.223 -0.025 0.000 2.567 390 L HA 0.142 4.461 4.340 -0.035 0.000 0.225 390 L C 0.650 177.793 176.870 0.456 0.000 1.119 390 L CA -0.019 54.927 54.840 0.177 0.000 0.871 390 L CB -0.306 41.943 42.059 0.317 0.000 1.036 390 L HN 0.077 nan 8.230 nan 0.000 0.459 391 Y N -4.755 115.634 120.300 0.149 0.000 2.774 391 Y HA 0.426 4.956 4.550 -0.035 0.000 0.346 391 Y C -0.894 175.006 175.900 0.000 0.000 1.222 391 Y CA -1.403 56.735 58.100 0.063 0.000 1.088 391 Y CB 0.580 39.074 38.460 0.057 0.000 1.354 391 Y HN -0.377 nan 8.280 nan 0.000 0.455 392 T N 2.399 116.978 114.554 0.041 0.000 2.794 392 T HA 0.426 4.755 4.350 -0.035 0.000 0.280 392 T C -1.163 173.638 174.700 0.169 0.000 0.987 392 T CA -0.811 61.270 62.100 -0.032 0.000 0.993 392 T CB 0.926 69.661 68.868 -0.221 0.000 0.939 392 T HN 0.614 nan 8.240 nan 0.000 0.449 393 K N 4.475 124.986 120.400 0.184 0.000 2.394 393 K HA 0.513 4.812 4.320 -0.035 0.000 0.260 393 K C -1.038 175.635 176.600 0.121 0.000 0.967 393 K CA -0.599 55.801 56.287 0.188 0.000 0.855 393 K CB 0.660 33.332 32.500 0.286 0.000 1.101 393 K HN 0.561 nan 8.250 nan 0.000 0.433 394 I N 3.811 124.458 120.570 0.127 0.000 2.312 394 I HA 0.156 4.305 4.170 -0.035 0.000 0.290 394 I C -0.120 176.068 176.117 0.119 0.000 1.008 394 I CA -0.644 60.732 61.300 0.126 0.000 1.226 394 I CB 1.869 39.957 38.000 0.147 0.000 1.371 394 I HN 0.501 nan 8.210 nan 0.000 0.468 395 T N 6.614 121.240 114.554 0.119 0.000 2.771 395 T HA 0.500 4.829 4.350 -0.035 0.000 0.291 395 T C -0.098 174.682 174.700 0.133 0.000 0.954 395 T CA -0.447 61.731 62.100 0.131 0.000 1.045 395 T CB 1.212 70.156 68.868 0.127 0.000 0.917 395 T HN 0.458 nan 8.240 nan 0.000 0.484 396 V N 0.434 120.428 119.914 0.133 0.000 3.007 396 V HA 0.724 4.823 4.120 -0.035 0.000 0.311 396 V C -1.208 174.973 176.094 0.145 0.000 1.120 396 V CA -1.185 61.208 62.300 0.155 0.000 0.980 396 V CB 2.438 34.347 31.823 0.143 0.000 1.033 396 V HN 0.661 nan 8.190 nan 0.000 0.429 397 D N 2.516 123.016 120.400 0.167 0.000 2.392 397 D HA 0.458 5.077 4.640 -0.035 0.000 0.228 397 D C 0.471 176.884 176.300 0.187 0.000 1.074 397 D CA -0.501 53.590 54.000 0.151 0.000 0.838 397 D CB 1.526 42.401 40.800 0.126 0.000 1.067 397 D HN 0.782 nan 8.370 nan 0.000 0.511 398 I N 1.239 121.920 120.570 0.185 0.000 3.914 398 I HA 0.511 4.660 4.170 -0.035 0.000 0.333 398 I C 0.991 177.295 176.117 0.311 0.000 1.449 398 I CA -0.456 60.975 61.300 0.218 0.000 1.135 398 I CB 0.058 38.129 38.000 0.119 0.000 1.073 398 I HN 0.446 nan 8.210 nan 0.000 0.401 399 G N 1.990 110.935 108.800 0.242 0.000 2.642 399 G HA2 -0.163 3.776 3.960 -0.035 0.000 0.231 399 G HA3 -0.163 3.776 3.960 -0.035 0.000 0.231 399 G C -0.147 174.833 174.900 0.134 0.000 1.338 399 G CA -0.082 45.134 45.100 0.194 0.000 0.883 399 G HN 0.747 nan 8.290 nan 0.000 0.570 400 T N -1.945 112.521 114.554 -0.147 0.000 2.887 400 T HA 0.753 5.082 4.350 -0.035 0.000 0.292 400 T C -3.146 170.868 174.700 -1.143 0.000 1.087 400 T CA -1.232 60.502 62.100 -0.610 0.000 1.009 400 T CB 2.169 70.845 68.868 -0.320 0.000 1.203 400 T HN 0.582 nan 8.240 nan 0.000 0.518 401 P HA 0.324 nan 4.420 nan 0.000 0.265 401 P C -0.597 176.365 177.300 -0.564 0.000 1.193 401 P CA 0.082 62.347 63.100 -1.393 0.000 0.765 401 P CB 0.411 31.560 31.700 -0.918 0.000 0.823 402 S N 0.000 115.516 115.700 -0.307 0.000 2.498 402 S HA 0.000 4.449 4.470 -0.035 0.000 0.327 402 S CA 0.000 58.123 58.200 -0.128 0.000 1.107 402 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517