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 1nhe_1_D DATA FIRST_RESID 131 DATA SEQUENCE LTAcPEESPL LVGPXLIEFN IPVDLKLVEQ QNPKVKLGGR YTPXDcISPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPILQRQQ LDYGIYVINQ AGESXFNRAK DATA SEQUENCE LLNVGFKEAL KDYDYNcFVF SDVDLIPXND HNTYRcFSQP RHISVAXDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLSINGFPNN YWGWGGEDDD IYNRLAFRGX DATA SEQUENCE SVSRPNAVIG KCRXIRHSRD KKNEPNPQRF DRIAHTKETX LSDGLNSLTY DATA SEQUENCE XVLEVQRYPL 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 0.000 176.860 176.870 -0.017 0.000 1.165 131 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 131 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 132 T N -0.480 114.066 114.554 -0.013 0.000 2.897 132 T HA 0.702 5.058 4.350 0.010 0.000 0.294 132 T C 0.180 174.871 174.700 -0.015 0.000 1.004 132 T CA -0.190 61.902 62.100 -0.012 0.000 1.106 132 T CB 1.439 70.302 68.868 -0.007 0.000 0.949 132 T HN 0.777 nan 8.240 nan 0.000 0.520 133 A N 1.947 124.756 122.820 -0.019 0.000 2.507 133 A HA 0.369 4.695 4.320 0.010 0.000 0.235 133 A C 0.907 178.482 177.584 -0.016 0.000 1.070 133 A CA -0.730 51.290 52.037 -0.027 0.000 0.768 133 A CB -0.541 18.437 19.000 -0.037 0.000 1.011 133 A HN 1.093 nan 8.150 nan 0.000 0.502 134 c N 3.120 121.710 118.600 -0.017 0.000 2.662 134 c HA 0.389 4.965 4.570 0.010 0.000 0.420 134 c C -1.377 172.720 174.090 0.011 0.000 1.314 134 c CA -0.584 55.749 56.329 0.007 0.000 1.963 134 c CB -0.454 42.072 42.510 0.026 0.000 2.686 134 c HN 0.773 nan 8.230 nan 0.000 0.609 135 P HA 0.007 nan 4.420 nan 0.000 0.267 135 P C 0.766 178.089 177.300 0.038 0.000 1.200 135 P CA 0.393 63.507 63.100 0.024 0.000 0.772 135 P CB 0.539 32.253 31.700 0.024 0.000 0.855 136 E N 0.777 121.000 120.200 0.038 0.000 2.164 136 E HA -0.200 4.155 4.350 0.010 0.000 0.206 136 E C 0.795 177.433 176.600 0.065 0.000 1.032 136 E CA 1.685 58.117 56.400 0.053 0.000 0.832 136 E CB 0.060 29.788 29.700 0.046 0.000 0.742 136 E HN 0.649 nan 8.360 nan 0.000 0.460 137 E N -0.007 120.221 120.200 0.046 0.000 2.234 137 E HA 0.275 4.631 4.350 0.010 0.000 0.266 137 E C -0.666 175.941 176.600 0.011 0.000 0.877 137 E CA -0.689 55.728 56.400 0.027 0.000 0.758 137 E CB 1.600 31.317 29.700 0.028 0.000 1.170 137 E HN -0.145 nan 8.360 nan 0.000 0.415 138 S N 3.275 118.971 115.700 -0.007 0.000 2.549 138 S HA 0.104 4.580 4.470 0.010 0.000 0.286 138 S C -1.337 173.245 174.600 -0.029 0.000 1.314 138 S CA -0.711 57.483 58.200 -0.009 0.000 1.062 138 S CB 0.345 63.535 63.200 -0.017 0.000 0.865 138 S HN 0.501 nan 8.310 nan 0.000 0.498 139 P HA 0.100 nan 4.420 nan 0.000 0.249 139 P C 0.932 178.226 177.300 -0.010 0.000 1.229 139 P CA 0.369 63.467 63.100 -0.004 0.000 0.788 139 P CB 0.085 31.790 31.700 0.009 0.000 1.072 140 L N -1.326 119.884 121.223 -0.021 0.000 2.375 140 L HA 0.072 4.417 4.340 0.010 0.000 0.215 140 L C 0.770 177.616 176.870 -0.041 0.000 1.108 140 L CA -0.267 54.559 54.840 -0.023 0.000 0.830 140 L CB -0.711 41.337 42.059 -0.019 0.000 0.959 140 L HN -0.105 nan 8.230 nan 0.000 0.457 141 L N 0.276 121.449 121.223 -0.082 0.000 2.628 141 L HA -0.143 4.203 4.340 0.010 0.000 0.292 141 L C 1.098 177.964 176.870 -0.005 0.000 1.250 141 L CA 0.813 55.585 54.840 -0.114 0.000 0.892 141 L CB 0.197 42.036 42.059 -0.366 0.000 1.138 141 L HN -0.124 nan 8.230 nan 0.000 0.502 142 V N 1.408 121.336 119.914 0.025 0.000 3.661 142 V HA 0.453 4.578 4.120 0.010 0.000 0.271 142 V C 1.289 177.442 176.094 0.098 0.000 1.315 142 V CA 0.764 63.095 62.300 0.051 0.000 1.072 142 V CB -0.479 31.350 31.823 0.011 0.000 0.830 142 V HN 1.189 nan 8.190 nan 0.000 0.443 143 G N 1.486 110.400 108.800 0.191 0.000 2.496 143 G HA2 -0.172 3.794 3.960 0.010 0.000 0.243 143 G HA3 -0.172 3.794 3.960 0.010 0.000 0.243 143 G C -2.359 172.573 174.900 0.053 0.000 1.176 143 G CA -0.171 45.024 45.100 0.158 0.000 0.940 143 G HN 0.351 nan 8.290 nan 0.000 0.573 147 I N 3.749 124.180 120.570 -0.232 0.000 2.362 147 I HA 0.581 4.757 4.170 0.010 0.000 0.289 147 I C -0.019 175.736 176.117 -0.605 0.000 0.994 147 I CA -0.263 60.740 61.300 -0.494 0.000 1.158 147 I CB 1.527 39.119 38.000 -0.680 0.000 1.315 147 I HN 0.691 nan 8.210 nan 0.000 0.451 148 E N 4.976 124.840 120.200 -0.560 0.000 2.367 148 E HA 0.493 4.848 4.350 0.010 0.000 0.273 148 E C -1.289 174.870 176.600 -0.735 0.000 0.903 148 E CA -0.503 55.505 56.400 -0.652 0.000 0.764 148 E CB 2.606 32.168 29.700 -0.229 0.000 1.252 148 E HN 0.368 nan 8.360 nan 0.000 0.446 149 F N 1.532 121.370 119.950 -0.186 0.000 2.831 149 F HA 0.339 4.872 4.527 0.011 0.000 0.355 149 F C 0.898 176.603 175.800 -0.159 0.000 1.341 149 F CA -0.366 57.346 58.000 -0.480 0.000 1.201 149 F CB 0.334 38.982 39.000 -0.588 0.000 1.058 149 F HN 0.260 nan 8.300 nan 0.000 0.514 150 N N 0.566 119.315 118.700 0.082 0.000 2.463 150 N HA 0.109 4.854 4.740 0.010 0.000 0.183 150 N C 0.273 175.870 175.510 0.146 0.000 1.064 150 N CA 0.296 53.411 53.050 0.109 0.000 0.879 150 N CB 1.083 39.597 38.487 0.045 0.000 1.148 150 N HN 0.267 nan 8.380 nan 0.000 0.451 151 I N 3.253 123.910 120.570 0.144 0.000 2.342 151 I HA 0.325 4.501 4.170 0.010 0.000 0.291 151 I C -2.444 173.730 176.117 0.094 0.000 1.010 151 I CA -2.480 58.870 61.300 0.082 0.000 1.308 151 I CB 0.945 38.946 38.000 0.002 0.000 1.400 151 I HN -0.122 nan 8.210 nan 0.000 0.488 152 P HA 0.195 nan 4.420 nan 0.000 0.271 152 P C -1.231 175.934 177.300 -0.226 0.000 1.233 152 P CA -0.298 62.741 63.100 -0.100 0.000 0.789 152 P CB 0.572 32.237 31.700 -0.057 0.000 0.951 153 V N -0.987 118.717 119.914 -0.351 0.000 2.715 153 V HA 0.573 4.698 4.120 0.010 0.000 0.310 153 V C -0.847 175.157 176.094 -0.150 0.000 1.054 153 V CA -0.681 61.440 62.300 -0.298 0.000 0.928 153 V CB 1.992 33.576 31.823 -0.398 0.000 1.007 153 V HN 0.391 nan 8.190 nan 0.000 0.437 154 D N 3.993 124.351 120.400 -0.070 0.000 2.460 154 D HA 0.341 4.986 4.640 0.010 0.000 0.232 154 D C 1.031 177.339 176.300 0.012 0.000 1.079 154 D CA -0.287 53.698 54.000 -0.025 0.000 0.864 154 D CB 1.534 42.327 40.800 -0.011 0.000 1.048 154 D HN 0.679 nan 8.370 nan 0.000 0.523 155 L N 3.076 124.308 121.223 0.015 0.000 2.189 155 L HA -0.176 4.170 4.340 0.010 0.000 0.214 155 L C 2.434 179.330 176.870 0.043 0.000 1.097 155 L CA 0.822 55.691 54.840 0.049 0.000 0.764 155 L CB -0.117 41.977 42.059 0.058 0.000 0.900 155 L HN 0.330 nan 8.230 nan 0.000 0.436 156 K N -0.130 120.287 120.400 0.029 0.000 2.002 156 K HA -0.160 4.166 4.320 0.010 0.000 0.209 156 K C 2.102 178.713 176.600 0.019 0.000 1.048 156 K CA 1.062 57.363 56.287 0.022 0.000 0.930 156 K CB -0.271 32.239 32.500 0.017 0.000 0.714 156 K HN 0.187 nan 8.250 nan 0.000 0.438 157 L N 1.124 122.361 121.223 0.025 0.000 1.971 157 L HA -0.215 4.131 4.340 0.010 0.000 0.215 157 L C 2.572 179.459 176.870 0.028 0.000 1.072 157 L CA 1.497 56.355 54.840 0.029 0.000 0.758 157 L CB -1.249 40.837 42.059 0.046 0.000 0.889 157 L HN -0.030 nan 8.230 nan 0.000 0.433 158 V N 0.028 119.974 119.914 0.054 0.000 2.250 158 V HA -0.358 3.768 4.120 0.010 0.000 0.250 158 V C 2.606 178.687 176.094 -0.021 0.000 1.060 158 V CA 2.146 64.468 62.300 0.036 0.000 1.030 158 V CB -0.662 31.219 31.823 0.096 0.000 0.643 158 V HN 0.550 nan 8.190 nan 0.000 0.445 159 E N 0.033 120.225 120.200 -0.013 0.000 2.049 159 E HA -0.366 3.990 4.350 0.010 0.000 0.198 159 E C 2.329 178.905 176.600 -0.040 0.000 1.007 159 E CA 2.086 58.462 56.400 -0.041 0.000 0.809 159 E CB -0.256 29.436 29.700 -0.014 0.000 0.749 159 E HN 0.728 nan 8.360 nan 0.000 0.450 160 Q N 0.088 119.877 119.800 -0.020 0.000 2.112 160 Q HA -0.259 4.087 4.340 0.010 0.000 0.206 160 Q C 2.077 178.061 176.000 -0.028 0.000 0.987 160 Q CA 2.115 57.907 55.803 -0.018 0.000 0.858 160 Q CB -0.029 28.705 28.738 -0.006 0.000 0.905 160 Q HN 0.434 nan 8.270 nan 0.000 0.420 161 Q N -0.438 119.341 119.800 -0.035 0.000 2.378 161 Q HA 0.030 4.376 4.340 0.010 0.000 0.205 161 Q C -0.016 175.940 176.000 -0.073 0.000 0.954 161 Q CA 0.448 56.219 55.803 -0.052 0.000 0.901 161 Q CB 0.414 29.113 28.738 -0.066 0.000 0.981 161 Q HN 0.361 nan 8.270 nan 0.000 0.483 162 N N 0.816 119.467 118.700 -0.083 0.000 2.765 162 N HA 0.125 4.870 4.740 0.010 0.000 0.277 162 N C -2.216 173.246 175.510 -0.081 0.000 1.750 162 N CA -0.858 52.132 53.050 -0.100 0.000 0.827 162 N CB 1.273 39.670 38.487 -0.151 0.000 1.200 162 N HN 0.082 nan 8.380 nan 0.000 0.494 163 P HA -0.129 nan 4.420 nan 0.000 0.219 163 P C 0.914 178.210 177.300 -0.007 0.000 1.146 163 P CA 1.053 64.136 63.100 -0.027 0.000 0.808 163 P CB 0.590 32.279 31.700 -0.018 0.000 0.779 164 K N -0.455 119.961 120.400 0.026 0.000 2.439 164 K HA 0.067 4.392 4.320 0.010 0.000 0.197 164 K C 0.479 177.154 176.600 0.125 0.000 1.041 164 K CA 0.181 56.532 56.287 0.106 0.000 0.970 164 K CB -0.441 32.220 32.500 0.268 0.000 0.773 164 K HN 0.034 nan 8.250 nan 0.000 0.479 165 V N 2.871 122.805 119.914 0.033 0.000 2.408 165 V HA 0.076 4.202 4.120 0.010 0.000 0.267 165 V C 0.200 176.268 176.094 -0.043 0.000 1.047 165 V CA -0.507 61.786 62.300 -0.012 0.000 0.937 165 V CB 0.790 32.527 31.823 -0.143 0.000 0.999 165 V HN 0.163 nan 8.190 nan 0.000 0.472 166 K N 4.086 124.457 120.400 -0.049 0.000 2.107 166 K HA 0.420 4.746 4.320 0.010 0.000 0.251 166 K C 0.014 176.578 176.600 -0.060 0.000 1.012 166 K CA -0.878 55.373 56.287 -0.060 0.000 0.920 166 K CB 0.906 33.358 32.500 -0.080 0.000 1.033 166 K HN 0.427 nan 8.250 nan 0.000 0.478 167 L N 1.717 122.904 121.223 -0.061 0.000 2.667 167 L HA -0.177 4.169 4.340 0.010 0.000 0.296 167 L C 0.946 177.771 176.870 -0.075 0.000 1.252 167 L CA 2.404 57.204 54.840 -0.067 0.000 0.891 167 L CB -0.704 41.312 42.059 -0.071 0.000 1.141 167 L HN 1.073 nan 8.230 nan 0.000 0.501 168 G N 2.856 111.605 108.800 -0.086 0.000 2.199 168 G HA2 -0.174 3.792 3.960 0.010 0.000 0.254 168 G HA3 -0.174 3.792 3.960 0.010 0.000 0.254 168 G C 0.993 175.855 174.900 -0.062 0.000 0.982 168 G CA 0.363 45.399 45.100 -0.107 0.000 0.632 168 G HN 2.144 nan 8.290 nan 0.000 0.529 169 G N -0.872 107.934 108.800 0.009 0.000 2.303 169 G HA2 -0.084 3.882 3.960 0.010 0.000 0.260 169 G HA3 -0.084 3.882 3.960 0.010 0.000 0.260 169 G C -0.005 174.956 174.900 0.101 0.000 1.106 169 G CA 0.723 45.910 45.100 0.145 0.000 0.900 169 G HN 0.822 nan 8.290 nan 0.000 0.495 170 R N -0.858 119.621 120.500 -0.035 0.000 2.589 170 R HA 0.730 5.076 4.340 0.010 0.000 0.293 170 R C -0.973 175.190 176.300 -0.228 0.000 0.963 170 R CA -0.822 55.190 56.100 -0.147 0.000 0.905 170 R CB 1.955 32.159 30.300 -0.160 0.000 1.144 170 R HN 0.467 nan 8.270 nan 0.000 0.459 171 Y N -0.359 119.580 120.300 -0.602 0.000 2.513 171 Y HA 0.404 4.959 4.550 0.010 0.000 0.340 171 Y C -1.397 174.286 175.900 -0.361 0.000 1.055 171 Y CA -0.304 57.481 58.100 -0.525 0.000 1.020 171 Y CB 2.436 40.452 38.460 -0.740 0.000 1.301 171 Y HN 0.497 nan 8.280 nan 0.000 0.453 172 T N 7.433 121.317 114.554 -1.116 0.000 2.971 172 T HA 0.426 4.782 4.350 0.010 0.000 0.304 172 T C -2.741 171.364 174.700 -0.991 0.000 1.038 172 T CA -1.155 60.494 62.100 -0.750 0.000 1.007 172 T CB 1.992 70.626 68.868 -0.391 0.000 1.055 172 T HN 0.416 nan 8.240 nan 0.000 0.451 176 c N 1.148 119.748 118.600 -0.000 0.000 2.672 176 c HA 0.769 5.345 4.570 0.010 0.000 0.317 176 c C 0.597 174.676 174.090 -0.018 0.000 2.142 176 c CA -0.818 55.508 56.329 -0.006 0.000 1.910 176 c CB -0.281 42.232 42.510 0.005 0.000 1.919 176 c HN 0.391 nan 8.230 nan 0.000 0.515 177 I N 1.230 121.787 120.570 -0.022 0.000 2.436 177 I HA 0.313 4.489 4.170 0.010 0.000 0.289 177 I C -0.023 176.070 176.117 -0.041 0.000 1.010 177 I CA 0.272 61.553 61.300 -0.033 0.000 1.098 177 I CB 1.709 39.687 38.000 -0.037 0.000 1.266 177 I HN 0.790 nan 8.210 nan 0.000 0.434 178 S N 7.283 122.962 115.700 -0.034 0.000 2.480 178 S HA 0.438 4.914 4.470 0.010 0.000 0.286 178 S C -1.267 173.254 174.600 -0.132 0.000 1.180 178 S CA -1.444 56.720 58.200 -0.061 0.000 1.075 178 S CB 1.191 64.421 63.200 0.050 0.000 0.996 178 S HN 0.485 nan 8.310 nan 0.000 0.487 179 P HA 0.004 nan 4.420 nan 0.000 0.227 179 P C -0.406 176.759 177.300 -0.225 0.000 1.161 179 P CA 0.523 63.443 63.100 -0.299 0.000 0.788 179 P CB -0.087 31.377 31.700 -0.393 0.000 0.822 180 H N 1.760 120.853 119.070 0.040 0.000 2.934 180 H HA 0.261 4.823 4.556 0.010 0.000 0.273 180 H C 0.254 175.651 175.328 0.116 0.000 1.121 180 H CA 0.014 56.097 56.048 0.059 0.000 1.451 180 H CB 0.123 29.917 29.762 0.052 0.000 1.469 180 H HN 0.144 nan 8.280 nan 0.000 0.476 181 K N 3.493 124.021 120.400 0.214 0.000 2.290 181 K HA 0.287 4.612 4.320 0.010 0.000 0.250 181 K C -0.499 176.295 176.600 0.323 0.000 1.092 181 K CA -0.433 56.029 56.287 0.292 0.000 1.006 181 K CB 1.060 33.672 32.500 0.186 0.000 1.549 181 K HN 0.227 nan 8.250 nan 0.000 0.436 182 V N 2.081 122.178 119.914 0.306 0.000 2.407 182 V HA 0.363 4.489 4.120 0.010 0.000 0.278 182 V C 0.192 176.198 176.094 -0.146 0.000 1.037 182 V CA -0.906 61.434 62.300 0.066 0.000 0.900 182 V CB 1.224 33.113 31.823 0.110 0.000 0.983 182 V HN 0.674 nan 8.190 nan 0.000 0.459 183 A N 6.731 129.116 122.820 -0.725 0.000 2.258 183 A HA 0.743 5.069 4.320 0.010 0.000 0.316 183 A C -0.348 176.992 177.584 -0.407 0.000 1.279 183 A CA -0.478 50.994 52.037 -0.940 0.000 0.876 183 A CB 0.165 18.194 19.000 -1.618 0.000 1.170 183 A HN 0.805 nan 8.150 nan 0.000 0.520 184 I N 3.840 124.369 120.570 -0.068 0.000 2.297 184 I HA 0.201 4.377 4.170 0.010 0.000 0.291 184 I C -0.841 175.298 176.117 0.037 0.000 1.033 184 I CA -0.318 60.993 61.300 0.019 0.000 1.253 184 I CB 0.833 38.959 38.000 0.211 0.000 1.396 184 I HN 0.448 nan 8.210 nan 0.000 0.476 185 I N 7.961 128.509 120.570 -0.037 0.000 2.331 185 I HA 0.333 4.509 4.170 0.010 0.000 0.292 185 I C 0.016 176.192 176.117 0.099 0.000 0.998 185 I CA 0.018 61.364 61.300 0.076 0.000 1.267 185 I CB 1.045 39.147 38.000 0.170 0.000 1.386 185 I HN 0.355 nan 8.210 nan 0.000 0.476 186 I N 8.666 129.261 120.570 0.042 0.000 2.411 186 I HA 0.339 4.515 4.170 0.010 0.000 0.284 186 I C -2.275 173.917 176.117 0.126 0.000 1.012 186 I CA -1.976 59.321 61.300 -0.004 0.000 1.119 186 I CB 1.745 39.587 38.000 -0.264 0.000 1.261 186 I HN 0.339 nan 8.210 nan 0.000 0.448 187 P HA 0.139 nan 4.420 nan 0.000 0.271 187 P C -1.082 176.489 177.300 0.452 0.000 1.216 187 P CA 0.228 63.507 63.100 0.299 0.000 0.776 187 P CB 0.981 32.869 31.700 0.313 0.000 0.881 188 F N 2.430 122.560 119.950 0.301 0.000 2.641 188 F HA 0.606 5.138 4.527 0.008 0.000 0.308 188 F C -1.046 174.937 175.800 0.305 0.000 1.105 188 F CA -0.717 57.415 58.000 0.221 0.000 0.964 188 F CB 2.057 41.099 39.000 0.071 0.000 1.294 188 F HN 0.235 nan 8.300 nan 0.000 0.442 189 R N 4.682 124.875 120.500 -0.511 0.000 2.937 189 R HA 0.141 4.487 4.340 0.010 0.000 0.273 189 R C -0.954 174.963 176.300 -0.639 0.000 1.176 189 R CA -0.258 55.661 56.100 -0.301 0.000 1.132 189 R CB 1.148 31.550 30.300 0.169 0.000 1.270 189 R HN 0.985 nan 8.270 nan 0.000 0.425 190 N N 2.650 121.021 118.700 -0.548 0.000 2.716 190 N HA -0.185 4.560 4.740 0.010 0.000 0.250 190 N C -0.741 174.454 175.510 -0.526 0.000 1.033 190 N CA 0.737 53.552 53.050 -0.391 0.000 0.727 190 N CB -0.049 38.311 38.487 -0.212 0.000 0.950 190 N HN 0.579 nan 8.380 nan 0.000 0.541 191 R N 0.589 120.588 120.500 -0.835 0.000 2.734 191 R HA 0.101 4.447 4.340 0.010 0.000 0.395 191 R C 1.202 177.432 176.300 -0.117 0.000 1.096 191 R CA -0.402 55.369 56.100 -0.548 0.000 1.071 191 R CB 0.469 30.451 30.300 -0.531 0.000 1.348 191 R HN 0.301 nan 8.270 nan 0.000 0.600 192 Q N 1.376 121.204 119.800 0.047 0.000 2.045 192 Q HA -0.182 4.164 4.340 0.010 0.000 0.206 192 Q C 1.362 177.393 176.000 0.052 0.000 0.991 192 Q CA 1.930 57.842 55.803 0.181 0.000 0.851 192 Q CB 0.254 29.060 28.738 0.114 0.000 0.911 192 Q HN 0.153 nan 8.270 nan 0.000 0.418 193 E N -0.568 119.612 120.200 -0.033 0.000 2.130 193 E HA -0.206 4.150 4.350 0.010 0.000 0.196 193 E C 1.998 178.692 176.600 0.156 0.000 0.998 193 E CA 1.335 57.731 56.400 -0.007 0.000 0.806 193 E CB -0.387 29.302 29.700 -0.017 0.000 0.738 193 E HN 0.559 nan 8.360 nan 0.000 0.459 194 H N 0.387 119.508 119.070 0.085 0.000 2.387 194 H HA -0.013 4.551 4.556 0.013 0.000 0.299 194 H C 2.262 177.706 175.328 0.193 0.000 1.090 194 H CA 0.513 56.640 56.048 0.131 0.000 1.332 194 H CB -0.509 29.255 29.762 0.003 0.000 1.386 194 H HN 0.106 nan 8.280 nan 0.000 0.516 195 L N 0.652 122.026 121.223 0.252 0.000 2.046 195 L HA -0.203 4.143 4.340 0.010 0.000 0.208 195 L C 2.175 179.132 176.870 0.145 0.000 1.077 195 L CA 1.449 56.367 54.840 0.131 0.000 0.747 195 L CB -0.159 41.848 42.059 -0.086 0.000 0.896 195 L HN 0.250 nan 8.230 nan 0.000 0.432 196 K N -0.861 119.574 120.400 0.059 0.000 2.063 196 K HA -0.237 4.089 4.320 0.010 0.000 0.208 196 K C 1.974 178.642 176.600 0.113 0.000 1.048 196 K CA 1.766 58.059 56.287 0.010 0.000 0.928 196 K CB -0.398 32.016 32.500 -0.142 0.000 0.713 196 K HN 0.351 nan 8.250 nan 0.000 0.442 197 Y N -0.732 119.709 120.300 0.235 0.000 2.181 197 Y HA -0.261 4.295 4.550 0.010 0.000 0.288 197 Y C 2.412 178.596 175.900 0.473 0.000 1.146 197 Y CA 0.825 59.128 58.100 0.339 0.000 1.164 197 Y CB -0.206 38.470 38.460 0.360 0.000 0.982 197 Y HN 0.227 nan 8.280 nan 0.000 0.515 198 W N 0.755 122.275 121.300 0.366 0.000 2.333 198 W HA -0.252 4.414 4.660 0.010 0.000 0.316 198 W C 1.888 178.518 176.519 0.185 0.000 1.215 198 W CA 1.972 59.468 57.345 0.253 0.000 1.278 198 W CB -0.500 29.035 29.460 0.125 0.000 1.154 198 W HN -0.041 nan 8.180 nan 0.000 0.486 199 L N -0.952 120.560 121.223 0.481 0.000 2.017 199 L HA -0.276 4.069 4.340 0.010 0.000 0.208 199 L C 2.427 179.445 176.870 0.247 0.000 1.073 199 L CA 1.849 56.905 54.840 0.360 0.000 0.745 199 L CB -1.591 40.711 42.059 0.405 0.000 0.894 199 L HN 0.074 nan 8.230 nan 0.000 0.432 200 Y N -0.207 120.142 120.300 0.081 0.000 2.102 200 Y HA -0.377 4.180 4.550 0.011 0.000 0.280 200 Y C 2.418 178.209 175.900 -0.182 0.000 1.178 200 Y CA 1.854 59.907 58.100 -0.080 0.000 1.146 200 Y CB -0.518 37.831 38.460 -0.184 0.000 0.968 200 Y HN 0.043 nan 8.280 nan 0.000 0.504 201 Y N -1.438 118.924 120.300 0.102 0.000 2.176 201 Y HA -0.195 4.360 4.550 0.009 0.000 0.291 201 Y C 2.462 178.152 175.900 -0.350 0.000 1.122 201 Y CA 0.749 58.779 58.100 -0.117 0.000 1.128 201 Y CB -0.328 38.132 38.460 -0.000 0.000 1.005 201 Y HN 0.067 nan 8.280 nan 0.000 0.509 202 L N -0.410 120.559 121.223 -0.424 0.000 2.046 202 L HA -0.260 4.086 4.340 0.010 0.000 0.208 202 L C 2.317 178.838 176.870 -0.583 0.000 1.077 202 L CA 1.859 56.230 54.840 -0.781 0.000 0.747 202 L CB -1.424 39.634 42.059 -1.667 0.000 0.896 202 L HN 0.427 nan 8.230 nan 0.000 0.432 203 H N -0.039 118.832 119.070 -0.332 0.000 2.289 203 H HA -0.142 4.419 4.556 0.009 0.000 0.294 203 H C -0.289 174.901 175.328 -0.230 0.000 1.095 203 H CA 2.047 57.981 56.048 -0.191 0.000 1.256 203 H CB -1.588 28.144 29.762 -0.050 0.000 1.359 203 H HN 0.284 nan 8.280 nan 0.000 0.487 204 P HA -0.074 nan 4.420 nan 0.000 0.218 204 P C 1.747 178.931 177.300 -0.192 0.000 1.149 204 P CA 1.035 64.037 63.100 -0.164 0.000 0.817 204 P CB -0.110 31.478 31.700 -0.187 0.000 0.785 205 I N -1.441 118.980 120.570 -0.248 0.000 2.286 205 I HA -0.185 3.991 4.170 0.010 0.000 0.245 205 I C 2.089 178.023 176.117 -0.304 0.000 1.104 205 I CA 1.240 62.375 61.300 -0.275 0.000 1.397 205 I CB -0.550 37.236 38.000 -0.357 0.000 1.072 205 I HN -0.121 nan 8.210 nan 0.000 0.417 206 L N -0.165 120.811 121.223 -0.411 0.000 2.217 206 L HA -0.159 4.187 4.340 0.010 0.000 0.211 206 L C 2.478 179.266 176.870 -0.136 0.000 1.107 206 L CA 1.083 55.666 54.840 -0.429 0.000 0.783 206 L CB -0.546 40.914 42.059 -0.999 0.000 0.919 206 L HN 0.292 nan 8.230 nan 0.000 0.442 207 Q N -0.335 119.376 119.800 -0.149 0.000 2.096 207 Q HA -0.131 4.215 4.340 0.010 0.000 0.197 207 Q C 2.288 178.240 176.000 -0.079 0.000 0.964 207 Q CA 0.851 56.508 55.803 -0.243 0.000 0.838 207 Q CB -0.062 28.331 28.738 -0.575 0.000 0.906 207 Q HN 0.335 nan 8.270 nan 0.000 0.444 208 R N 0.880 121.317 120.500 -0.105 0.000 2.152 208 R HA -0.129 4.217 4.340 0.010 0.000 0.232 208 R C 1.369 177.647 176.300 -0.037 0.000 1.117 208 R CA 1.144 57.203 56.100 -0.068 0.000 0.981 208 R CB 0.160 30.402 30.300 -0.096 0.000 0.870 208 R HN 0.339 nan 8.270 nan 0.000 0.451 209 Q N 0.258 120.036 119.800 -0.037 0.000 2.322 209 Q HA 0.007 4.353 4.340 0.010 0.000 0.203 209 Q C -0.612 175.441 176.000 0.088 0.000 0.923 209 Q CA -0.023 55.776 55.803 -0.007 0.000 0.949 209 Q CB 0.584 29.298 28.738 -0.039 0.000 1.039 209 Q HN 0.275 nan 8.270 nan 0.000 0.496 210 Q N 0.651 120.537 119.800 0.143 0.000 2.431 210 Q HA -0.207 4.139 4.340 0.010 0.000 0.344 210 Q C -0.813 175.359 176.000 0.286 0.000 1.384 210 Q CA 0.435 56.377 55.803 0.231 0.000 0.984 210 Q CB -1.718 27.112 28.738 0.153 0.000 1.204 210 Q HN 0.433 nan 8.270 nan 0.000 0.392 211 L N -0.399 121.053 121.223 0.382 0.000 2.331 211 L HA 0.535 4.881 4.340 0.010 0.000 0.268 211 L C 0.460 177.587 176.870 0.429 0.000 1.015 211 L CA -0.978 54.101 54.840 0.399 0.000 0.807 211 L CB 0.966 43.248 42.059 0.371 0.000 1.293 211 L HN 0.010 nan 8.230 nan 0.000 0.451 212 D N 0.831 121.429 120.400 0.329 0.000 2.485 212 D HA 0.221 4.867 4.640 0.010 0.000 0.256 212 D C -1.015 175.480 176.300 0.324 0.000 1.141 212 D CA -0.243 53.876 54.000 0.199 0.000 0.942 212 D CB 0.100 41.003 40.800 0.171 0.000 1.003 212 D HN 0.319 nan 8.370 nan 0.000 0.507 213 Y N 0.152 120.598 120.300 0.243 0.000 2.568 213 Y HA 0.854 5.410 4.550 0.009 0.000 0.327 213 Y C 0.001 176.067 175.900 0.277 0.000 1.163 213 Y CA -1.304 56.952 58.100 0.260 0.000 1.219 213 Y CB 1.381 39.967 38.460 0.210 0.000 1.308 213 Y HN 0.109 nan 8.280 nan 0.000 0.503 214 G N 2.010 111.122 108.800 0.521 0.000 2.682 214 G HA2 0.585 4.551 3.960 0.010 0.000 0.300 214 G HA3 0.585 4.551 3.960 0.010 0.000 0.300 214 G C -1.937 173.180 174.900 0.361 0.000 1.391 214 G CA -0.927 44.419 45.100 0.410 0.000 0.990 214 G HN 0.540 nan 8.290 nan 0.000 0.501 215 I N 1.670 122.343 120.570 0.172 0.000 2.321 215 I HA 0.361 4.537 4.170 0.010 0.000 0.291 215 I C -1.102 174.906 176.117 -0.181 0.000 0.998 215 I CA -1.361 60.020 61.300 0.135 0.000 1.227 215 I CB 0.710 38.870 38.000 0.266 0.000 1.368 215 I HN 0.349 nan 8.210 nan 0.000 0.466 216 Y N 5.014 125.340 120.300 0.043 0.000 2.326 216 Y HA 0.418 4.974 4.550 0.010 0.000 0.329 216 Y C 0.076 175.968 175.900 -0.014 0.000 0.973 216 Y CA -0.875 57.250 58.100 0.041 0.000 1.162 216 Y CB 1.973 40.447 38.460 0.024 0.000 1.147 216 Y HN 0.195 nan 8.280 nan 0.000 0.456 217 V N 5.869 125.828 119.914 0.075 0.000 2.333 217 V HA 0.284 4.410 4.120 0.010 0.000 0.274 217 V C -0.230 175.900 176.094 0.059 0.000 1.028 217 V CA -0.646 61.626 62.300 -0.048 0.000 0.851 217 V CB 0.564 32.199 31.823 -0.313 0.000 1.000 217 V HN 0.478 nan 8.190 nan 0.000 0.456 218 I N 4.630 125.271 120.570 0.118 0.000 2.301 218 I HA 0.284 4.460 4.170 0.010 0.000 0.292 218 I C 0.259 176.500 176.117 0.205 0.000 1.046 218 I CA -0.302 61.081 61.300 0.138 0.000 1.282 218 I CB 0.488 38.550 38.000 0.104 0.000 1.409 218 I HN 0.563 nan 8.210 nan 0.000 0.484 219 N N 5.730 124.559 118.700 0.214 0.000 2.437 219 N HA 0.117 4.863 4.740 0.010 0.000 0.259 219 N C -0.320 175.328 175.510 0.230 0.000 0.983 219 N CA -0.364 52.884 53.050 0.330 0.000 0.937 219 N CB 1.068 39.760 38.487 0.341 0.000 1.122 219 N HN 0.536 nan 8.380 nan 0.000 0.499 220 Q N 2.747 122.677 119.800 0.217 0.000 2.297 220 Q HA 0.409 4.755 4.340 0.010 0.000 0.267 220 Q C -0.647 175.456 176.000 0.171 0.000 1.006 220 Q CA -0.586 55.299 55.803 0.136 0.000 0.896 220 Q CB 0.614 29.381 28.738 0.049 0.000 1.186 220 Q HN 0.731 nan 8.270 nan 0.000 0.392 221 A N 3.298 126.208 122.820 0.151 0.000 2.286 221 A HA 0.776 5.102 4.320 0.010 0.000 0.286 221 A C 0.490 178.154 177.584 0.134 0.000 1.097 221 A CA 0.462 52.584 52.037 0.142 0.000 0.821 221 A CB 0.430 19.508 19.000 0.129 0.000 1.076 221 A HN 1.140 nan 8.150 nan 0.000 0.490 222 G N 0.196 109.065 108.800 0.116 0.000 2.632 222 G HA2 -0.092 3.874 3.960 0.010 0.000 0.224 222 G HA3 -0.092 3.874 3.960 0.010 0.000 0.224 222 G C 0.059 175.024 174.900 0.108 0.000 1.341 222 G CA 0.350 45.511 45.100 0.102 0.000 0.880 222 G HN 1.669 nan 8.290 nan 0.000 0.566 223 E N -0.874 119.385 120.200 0.097 0.000 2.876 223 E HA 0.428 4.784 4.350 0.010 0.000 0.208 223 E C 0.824 177.490 176.600 0.110 0.000 0.981 223 E CA 0.517 56.977 56.400 0.100 0.000 1.174 223 E CB 0.340 30.082 29.700 0.070 0.000 1.047 223 E HN 0.937 nan 8.360 nan 0.000 0.477 227 N N 4.506 122.747 118.700 -0.764 0.000 2.762 227 N HA 0.218 4.964 4.740 0.010 0.000 0.252 227 N C 0.772 175.862 175.510 -0.701 0.000 1.269 227 N CA -0.242 52.358 53.050 -0.749 0.000 0.799 227 N CB 0.880 38.669 38.487 -1.164 0.000 1.173 227 N HN 0.926 nan 8.380 nan 0.000 0.516 228 R N 1.979 122.247 120.500 -0.387 0.000 2.115 228 R HA -0.185 4.161 4.340 0.010 0.000 0.239 228 R C 1.731 177.932 176.300 -0.164 0.000 1.133 228 R CA 2.462 58.481 56.100 -0.135 0.000 0.935 228 R CB -0.163 30.194 30.300 0.095 0.000 0.853 228 R HN 0.450 nan 8.270 nan 0.000 0.433 229 A N 0.928 123.630 122.820 -0.196 0.000 1.892 229 A HA -0.257 4.069 4.320 0.010 0.000 0.218 229 A C 2.165 179.704 177.584 -0.077 0.000 1.188 229 A CA 1.949 53.900 52.037 -0.143 0.000 0.631 229 A CB -0.675 18.210 19.000 -0.192 0.000 0.822 229 A HN 0.487 nan 8.150 nan 0.000 0.447 230 K N -0.455 119.826 120.400 -0.198 0.000 2.032 230 K HA -0.120 4.206 4.320 0.010 0.000 0.209 230 K C 1.878 178.399 176.600 -0.131 0.000 1.048 230 K CA 1.666 57.851 56.287 -0.169 0.000 0.927 230 K CB -0.374 31.949 32.500 -0.295 0.000 0.712 230 K HN 0.480 nan 8.250 nan 0.000 0.441 231 L N 0.911 122.023 121.223 -0.186 0.000 2.127 231 L HA -0.193 4.153 4.340 0.010 0.000 0.211 231 L C 2.254 179.127 176.870 0.005 0.000 1.089 231 L CA 0.881 55.648 54.840 -0.121 0.000 0.757 231 L CB -0.338 41.622 42.059 -0.165 0.000 0.899 231 L HN 0.233 nan 8.230 nan 0.000 0.434 232 L N -0.601 120.664 121.223 0.069 0.000 2.156 232 L HA -0.143 4.203 4.340 0.010 0.000 0.208 232 L C 2.264 179.267 176.870 0.222 0.000 1.095 232 L CA 0.649 55.627 54.840 0.229 0.000 0.770 232 L CB -0.519 41.666 42.059 0.209 0.000 0.914 232 L HN 0.344 nan 8.230 nan 0.000 0.439 233 N N -0.146 118.621 118.700 0.112 0.000 2.106 233 N HA -0.127 4.618 4.740 0.010 0.000 0.188 233 N C 1.925 177.470 175.510 0.059 0.000 1.029 233 N CA 1.091 54.196 53.050 0.091 0.000 0.848 233 N CB -0.377 38.135 38.487 0.041 0.000 1.007 233 N HN 0.043 nan 8.380 nan 0.000 0.423 234 V N 0.928 120.774 119.914 -0.114 0.000 2.287 234 V HA -0.199 3.927 4.120 0.010 0.000 0.248 234 V C 2.415 178.423 176.094 -0.142 0.000 1.053 234 V CA 2.113 64.185 62.300 -0.379 0.000 1.027 234 V CB -1.303 30.194 31.823 -0.543 0.000 0.646 234 V HN 0.364 nan 8.190 nan 0.000 0.447 235 G N -0.994 107.804 108.800 -0.004 0.000 2.442 235 G HA2 -0.333 3.633 3.960 0.010 0.000 0.219 235 G HA3 -0.333 3.633 3.960 0.010 0.000 0.219 235 G C 1.496 176.405 174.900 0.015 0.000 1.141 235 G CA 1.090 46.213 45.100 0.039 0.000 0.763 235 G HN 0.469 nan 8.290 nan 0.000 0.554 236 F N 1.693 121.589 119.950 -0.090 0.000 2.025 236 F HA -0.082 4.450 4.527 0.009 0.000 0.297 236 F C 2.748 178.470 175.800 -0.130 0.000 1.132 236 F CA 2.216 60.057 58.000 -0.266 0.000 1.191 236 F CB -0.370 38.299 39.000 -0.551 0.000 0.963 236 F HN 0.047 nan 8.300 nan 0.000 0.481 237 K N -0.054 120.346 120.400 -0.001 0.000 1.987 237 K HA -0.219 4.107 4.320 0.010 0.000 0.216 237 K C 1.929 178.501 176.600 -0.046 0.000 1.051 237 K CA 1.831 58.107 56.287 -0.019 0.000 0.942 237 K CB -0.552 32.073 32.500 0.209 0.000 0.722 237 K HN 0.242 nan 8.250 nan 0.000 0.444 238 E N 0.410 120.613 120.200 0.005 0.000 2.169 238 E HA -0.248 4.107 4.350 0.010 0.000 0.202 238 E C 1.948 178.496 176.600 -0.087 0.000 1.016 238 E CA 1.643 58.056 56.400 0.021 0.000 0.817 238 E CB -0.301 29.430 29.700 0.052 0.000 0.736 238 E HN 0.407 nan 8.360 nan 0.000 0.462 239 A N 0.827 123.462 122.820 -0.310 0.000 1.929 239 A HA -0.079 4.247 4.320 0.010 0.000 0.216 239 A C 2.117 179.714 177.584 0.022 0.000 1.176 239 A CA 0.584 52.313 52.037 -0.514 0.000 0.628 239 A CB -0.252 18.223 19.000 -0.875 0.000 0.816 239 A HN 0.135 nan 8.150 nan 0.000 0.444 240 L N 0.099 121.301 121.223 -0.035 0.000 2.353 240 L HA -0.130 4.215 4.340 0.010 0.000 0.220 240 L C 2.023 178.911 176.870 0.030 0.000 1.133 240 L CA 1.671 56.516 54.840 0.007 0.000 0.798 240 L CB -1.114 40.844 42.059 -0.167 0.000 0.922 240 L HN 0.480 nan 8.230 nan 0.000 0.445 241 K N -0.490 119.938 120.400 0.048 0.000 2.103 241 K HA -0.107 4.218 4.320 0.010 0.000 0.204 241 K C 1.396 178.055 176.600 0.100 0.000 1.052 241 K CA 1.049 57.377 56.287 0.068 0.000 0.945 241 K CB 0.059 32.610 32.500 0.085 0.000 0.722 241 K HN 0.224 nan 8.250 nan 0.000 0.443 242 D N -1.100 119.401 120.400 0.169 0.000 2.323 242 D HA -0.004 4.642 4.640 0.010 0.000 0.209 242 D C -0.243 176.158 176.300 0.169 0.000 0.973 242 D CA 0.874 54.992 54.000 0.197 0.000 0.874 242 D CB 0.222 41.235 40.800 0.355 0.000 0.930 242 D HN 0.044 nan 8.370 nan 0.000 0.521 243 Y N -0.074 120.138 120.300 -0.147 0.000 2.774 243 Y HA 0.079 4.635 4.550 0.010 0.000 0.346 243 Y C -1.401 174.272 175.900 -0.379 0.000 1.222 243 Y CA -1.523 56.345 58.100 -0.387 0.000 1.088 243 Y CB 0.953 38.929 38.460 -0.807 0.000 1.354 243 Y HN -0.206 nan 8.280 nan 0.000 0.455 244 D N 2.063 122.001 120.400 -0.770 0.000 2.896 244 D HA 0.126 4.771 4.640 0.010 0.000 0.240 244 D C -0.807 175.235 176.300 -0.430 0.000 1.193 244 D CA -0.043 53.665 54.000 -0.487 0.000 0.983 244 D CB -0.886 39.664 40.800 -0.418 0.000 1.074 244 D HN 0.312 nan 8.370 nan 0.000 0.496 245 Y N 1.337 121.540 120.300 -0.161 0.000 2.397 245 Y HA 0.069 4.625 4.550 0.010 0.000 0.335 245 Y C 1.626 177.452 175.900 -0.124 0.000 1.213 245 Y CA -0.456 57.553 58.100 -0.153 0.000 1.391 245 Y CB 0.513 38.777 38.460 -0.327 0.000 1.293 245 Y HN 0.210 nan 8.280 nan 0.000 0.557 246 N N -0.170 118.577 118.700 0.077 0.000 2.200 246 N HA 0.182 4.927 4.740 0.010 0.000 0.224 246 N C -1.113 174.495 175.510 0.163 0.000 1.179 246 N CA -0.269 52.869 53.050 0.147 0.000 0.877 246 N CB 0.555 39.103 38.487 0.102 0.000 1.072 246 N HN 0.424 nan 8.380 nan 0.000 0.519 247 c N 0.331 118.898 118.600 -0.054 0.000 2.701 247 c HA 0.686 5.261 4.570 0.010 0.000 0.336 247 c C -1.942 171.846 174.090 -0.502 0.000 1.123 247 c CA -1.042 55.265 56.329 -0.036 0.000 1.326 247 c CB -0.365 42.175 42.510 0.050 0.000 1.833 247 c HN 0.294 nan 8.230 nan 0.000 0.473 248 F N 4.793 124.711 119.950 -0.054 0.000 2.467 248 F HA 0.617 5.150 4.527 0.009 0.000 0.336 248 F C 0.105 175.638 175.800 -0.445 0.000 1.123 248 F CA -0.730 57.062 58.000 -0.348 0.000 0.964 248 F CB 1.958 40.684 39.000 -0.457 0.000 1.136 248 F HN 0.306 nan 8.300 nan 0.000 0.447 249 V N 4.533 124.201 119.914 -0.410 0.000 2.357 249 V HA 0.361 4.487 4.120 0.010 0.000 0.284 249 V C -0.698 175.181 176.094 -0.358 0.000 1.018 249 V CA -0.854 61.295 62.300 -0.251 0.000 0.841 249 V CB 0.982 32.765 31.823 -0.066 0.000 0.991 249 V HN 0.471 nan 8.190 nan 0.000 0.437 250 F N 3.131 123.158 119.950 0.127 0.000 2.385 250 F HA 0.638 5.171 4.527 0.009 0.000 0.360 250 F C 0.578 176.412 175.800 0.056 0.000 1.122 250 F CA -0.138 57.937 58.000 0.124 0.000 1.090 250 F CB 1.830 40.942 39.000 0.186 0.000 1.150 250 F HN 0.435 nan 8.300 nan 0.000 0.472 251 S N 2.282 118.107 115.700 0.209 0.000 2.536 251 S HA 0.429 4.904 4.470 0.010 0.000 0.287 251 S C -0.995 173.675 174.600 0.117 0.000 1.101 251 S CA -0.948 57.358 58.200 0.177 0.000 0.950 251 S CB 0.932 64.323 63.200 0.320 0.000 1.056 251 S HN 0.480 nan 8.310 nan 0.000 0.481 252 D N 2.169 122.646 120.400 0.129 0.000 2.362 252 D HA 0.136 4.782 4.640 0.010 0.000 0.242 252 D C 1.748 178.082 176.300 0.055 0.000 1.132 252 D CA -0.204 53.853 54.000 0.095 0.000 0.907 252 D CB 1.273 42.139 40.800 0.110 0.000 1.195 252 D HN 0.372 nan 8.370 nan 0.000 0.429 253 V N -0.194 119.718 119.914 -0.004 0.000 2.515 253 V HA -0.207 3.919 4.120 0.010 0.000 0.250 253 V C 1.203 177.380 176.094 0.138 0.000 1.058 253 V CA 1.637 63.912 62.300 -0.042 0.000 1.064 253 V CB -0.844 31.017 31.823 0.063 0.000 0.675 253 V HN 0.463 nan 8.190 nan 0.000 0.461 254 D N 0.064 120.484 120.400 0.034 0.000 2.340 254 D HA 0.112 4.758 4.640 0.010 0.000 0.220 254 D C 0.467 176.769 176.300 0.003 0.000 1.039 254 D CA 0.178 54.108 54.000 -0.116 0.000 0.866 254 D CB -0.440 40.167 40.800 -0.322 0.000 0.913 254 D HN 0.465 nan 8.370 nan 0.000 0.523 255 L N 0.666 121.998 121.223 0.182 0.000 2.272 255 L HA 0.431 4.777 4.340 0.010 0.000 0.289 255 L C -0.750 176.263 176.870 0.239 0.000 1.032 255 L CA -0.975 53.978 54.840 0.189 0.000 0.810 255 L CB 1.317 43.491 42.059 0.192 0.000 1.205 255 L HN -0.156 nan 8.230 nan 0.000 0.422 256 I N 5.810 126.464 120.570 0.140 0.000 2.389 256 I HA 0.418 4.594 4.170 0.010 0.000 0.288 256 I C -1.858 174.265 176.117 0.010 0.000 0.999 256 I CA -1.859 59.457 61.300 0.028 0.000 1.129 256 I CB 1.658 39.626 38.000 -0.054 0.000 1.288 256 I HN 0.371 nan 8.210 nan 0.000 0.444 260 D N 1.437 121.871 120.400 0.056 0.000 2.378 260 D HA -0.037 4.609 4.640 0.010 0.000 0.227 260 D C 0.783 177.094 176.300 0.019 0.000 1.012 260 D CA 0.878 54.879 54.000 0.001 0.000 0.905 260 D CB -0.125 40.639 40.800 -0.061 0.000 0.895 260 D HN 0.552 nan 8.370 nan 0.000 0.532 261 H N -0.348 118.728 119.070 0.010 0.000 2.535 261 H HA 0.108 4.669 4.556 0.010 0.000 0.273 261 H C 0.517 175.887 175.328 0.069 0.000 0.983 261 H CA 0.445 56.514 56.048 0.035 0.000 1.238 261 H CB -0.144 29.634 29.762 0.027 0.000 1.412 261 H HN 0.012 nan 8.280 nan 0.000 0.562 262 N N 1.667 120.474 118.700 0.179 0.000 3.103 262 N HA -0.055 4.691 4.740 0.010 0.000 0.305 262 N C -0.772 174.879 175.510 0.236 0.000 1.232 262 N CA 0.023 53.176 53.050 0.172 0.000 1.190 262 N CB -0.611 37.969 38.487 0.154 0.000 1.461 262 N HN 0.102 nan 8.380 nan 0.000 0.538 263 T N 2.265 116.944 114.554 0.208 0.000 2.891 263 T HA -0.156 4.200 4.350 0.010 0.000 0.296 263 T C 0.300 175.179 174.700 0.300 0.000 1.025 263 T CA 0.535 62.757 62.100 0.203 0.000 1.149 263 T CB 0.092 69.037 68.868 0.128 0.000 1.007 263 T HN 0.202 nan 8.240 nan 0.000 0.528 264 Y N 4.478 124.770 120.300 -0.013 0.000 2.826 264 Y HA 0.257 4.813 4.550 0.009 0.000 0.371 264 Y C 1.231 177.127 175.900 -0.007 0.000 1.252 264 Y CA -0.935 57.163 58.100 -0.003 0.000 1.813 264 Y CB -0.617 37.810 38.460 -0.056 0.000 1.913 264 Y HN 0.604 nan 8.280 nan 0.000 0.447 265 R N -1.806 118.756 120.500 0.104 0.000 3.176 265 R HA 0.812 5.158 4.340 0.010 0.000 0.247 265 R C -1.103 175.268 176.300 0.118 0.000 1.382 265 R CA -0.696 55.400 56.100 -0.008 0.000 1.040 265 R CB 0.452 30.541 30.300 -0.352 0.000 1.426 265 R HN 0.123 nan 8.270 nan 0.000 0.485 266 c N -0.384 118.225 118.600 0.016 0.000 2.407 266 c HA 0.783 5.359 4.570 0.010 0.000 0.366 266 c C -0.823 173.255 174.090 -0.021 0.000 1.213 266 c CA -0.275 56.169 56.329 0.191 0.000 2.011 266 c CB 0.658 43.278 42.510 0.184 0.000 2.306 266 c HN 0.563 nan 8.230 nan 0.000 0.527 267 F N -0.514 119.502 119.950 0.110 0.000 2.790 267 F HA 0.361 4.893 4.527 0.009 0.000 0.337 267 F C 1.501 177.366 175.800 0.108 0.000 1.163 267 F CA -0.597 57.464 58.000 0.101 0.000 0.997 267 F CB 0.499 39.552 39.000 0.089 0.000 1.437 267 F HN 0.551 nan 8.300 nan 0.000 0.512 268 S N -1.103 114.771 115.700 0.290 0.000 2.419 268 S HA -0.011 4.465 4.470 0.010 0.000 0.233 268 S C 0.363 175.069 174.600 0.178 0.000 1.016 268 S CA 0.672 58.984 58.200 0.188 0.000 0.974 268 S CB -0.265 63.024 63.200 0.149 0.000 0.786 268 S HN 0.492 nan 8.310 nan 0.000 0.492 269 Q N 1.096 121.022 119.800 0.210 0.000 2.351 269 Q HA 0.525 4.871 4.340 0.010 0.000 0.273 269 Q C -3.036 173.080 176.000 0.194 0.000 1.077 269 Q CA -2.634 53.259 55.803 0.151 0.000 0.843 269 Q CB 1.012 29.808 28.738 0.095 0.000 1.367 269 Q HN 0.066 nan 8.270 nan 0.000 0.449 270 P HA 0.052 nan 4.420 nan 0.000 0.265 270 P C -0.625 176.848 177.300 0.289 0.000 1.193 270 P CA 0.262 63.515 63.100 0.254 0.000 0.765 270 P CB 0.468 32.255 31.700 0.144 0.000 0.823 271 R N 2.704 123.405 120.500 0.335 0.000 2.445 271 R HA 0.322 4.668 4.340 0.010 0.000 0.308 271 R C -0.681 175.743 176.300 0.206 0.000 0.961 271 R CA -0.537 55.672 56.100 0.180 0.000 0.862 271 R CB 0.636 30.926 30.300 -0.017 0.000 1.144 271 R HN 0.566 nan 8.270 nan 0.000 0.447 272 H N 5.841 124.939 119.070 0.046 0.000 2.594 272 H HA 0.223 4.784 4.556 0.009 0.000 0.304 272 H C 0.395 175.630 175.328 -0.155 0.000 1.068 272 H CA -0.444 55.520 56.048 -0.140 0.000 1.308 272 H CB 1.000 30.770 29.762 0.014 0.000 1.409 272 H HN 0.680 nan 8.280 nan 0.000 0.460 273 I N 2.754 123.049 120.570 -0.460 0.000 2.556 273 I HA -0.123 4.053 4.170 0.010 0.000 0.251 273 I C 1.327 177.206 176.117 -0.397 0.000 1.105 273 I CA 0.358 61.421 61.300 -0.396 0.000 1.436 273 I CB -0.033 37.713 38.000 -0.423 0.000 1.139 273 I HN 0.477 nan 8.210 nan 0.000 0.438 274 S N 1.238 116.656 115.700 -0.470 0.000 4.085 274 S HA 0.143 4.619 4.470 0.010 0.000 0.189 274 S C 1.111 175.560 174.600 -0.252 0.000 1.392 274 S CA -0.328 57.734 58.200 -0.230 0.000 0.972 274 S CB -0.088 63.070 63.200 -0.069 0.000 1.482 274 S HN 0.101 nan 8.310 nan 0.000 0.446 275 V N 0.772 120.541 119.914 -0.242 0.000 2.427 275 V HA 0.094 4.220 4.120 0.010 0.000 0.248 275 V C 1.430 177.585 176.094 0.103 0.000 1.051 275 V CA 1.872 64.132 62.300 -0.068 0.000 1.048 275 V CB -0.524 31.268 31.823 -0.051 0.000 0.666 275 V HN 0.935 nan 8.190 nan 0.000 0.456 279 K N 0.309 120.404 120.400 -0.509 0.000 2.360 279 K HA 0.047 4.373 4.320 0.010 0.000 0.201 279 K C 0.037 176.227 176.600 -0.684 0.000 1.046 279 K CA 0.733 56.650 56.287 -0.617 0.000 0.945 279 K CB -0.144 31.877 32.500 -0.799 0.000 0.750 279 K HN 0.236 nan 8.250 nan 0.000 0.464 280 F N 0.009 119.809 119.950 -0.250 0.000 2.850 280 F HA 0.239 4.772 4.527 0.011 0.000 0.329 280 F C 0.914 176.591 175.800 -0.205 0.000 1.182 280 F CA -0.211 57.674 58.000 -0.192 0.000 1.270 280 F CB 1.157 40.066 39.000 -0.152 0.000 0.979 280 F HN 0.093 nan 8.300 nan 0.000 0.506 281 G N 0.203 108.887 108.800 -0.193 0.000 2.258 281 G HA2 -0.379 3.587 3.960 0.010 0.000 0.274 281 G HA3 -0.379 3.587 3.960 0.010 0.000 0.274 281 G C 0.371 175.270 174.900 -0.003 0.000 1.021 281 G CA 0.350 45.359 45.100 -0.152 0.000 0.798 281 G HN 0.579 nan 8.290 nan 0.000 0.507 282 F N -1.723 118.271 119.950 0.074 0.000 3.091 282 F HA -0.225 4.308 4.527 0.010 0.000 0.288 282 F C 0.888 176.724 175.800 0.060 0.000 0.907 282 F CA 0.923 58.959 58.000 0.060 0.000 1.028 282 F CB -2.008 37.008 39.000 0.027 0.000 1.022 282 F HN 0.433 nan 8.300 nan 0.000 0.665 283 S N -0.185 115.621 115.700 0.176 0.000 2.570 283 S HA 0.699 5.174 4.470 0.010 0.000 0.286 283 S C -0.575 174.070 174.600 0.074 0.000 1.099 283 S CA -0.957 57.312 58.200 0.114 0.000 0.913 283 S CB 2.271 65.515 63.200 0.073 0.000 1.085 283 S HN 0.129 nan 8.310 nan 0.000 0.480 284 L N 4.509 125.756 121.223 0.039 0.000 2.499 284 L HA 0.246 4.592 4.340 0.010 0.000 0.273 284 L C -0.990 175.766 176.870 -0.190 0.000 1.195 284 L CA -1.313 53.517 54.840 -0.016 0.000 0.882 284 L CB 0.007 42.076 42.059 0.017 0.000 1.133 284 L HN 0.461 nan 8.230 nan 0.000 0.483 285 P HA -0.163 nan 4.420 nan 0.000 0.216 285 P C -0.898 176.281 177.300 -0.201 0.000 1.150 285 P CA 1.463 64.132 63.100 -0.719 0.000 0.837 285 P CB -0.015 30.716 31.700 -1.616 0.000 0.786 286 Y N -6.785 113.335 120.300 -0.301 0.000 2.521 286 Y HA 0.403 4.959 4.550 0.009 0.000 0.328 286 Y C 0.859 176.691 175.900 -0.113 0.000 1.151 286 Y CA -1.123 56.871 58.100 -0.177 0.000 1.054 286 Y CB 0.220 38.574 38.460 -0.177 0.000 1.338 286 Y HN -0.374 nan 8.280 nan 0.000 0.453 287 V N 1.934 121.844 119.914 -0.007 0.000 2.428 287 V HA -0.332 3.794 4.120 0.010 0.000 0.255 287 V C 1.182 177.163 176.094 -0.189 0.000 1.080 287 V CA 2.791 65.056 62.300 -0.059 0.000 1.083 287 V CB -0.345 31.476 31.823 -0.003 0.000 0.665 287 V HN 0.955 nan 8.190 nan 0.000 0.461 288 Q N -1.631 117.992 119.800 -0.295 0.000 2.247 288 Q HA 0.151 4.497 4.340 0.010 0.000 0.205 288 Q C 0.012 175.429 176.000 -0.971 0.000 0.896 288 Q CA -0.139 55.152 55.803 -0.854 0.000 0.950 288 Q CB -0.045 28.252 28.738 -0.735 0.000 1.054 288 Q HN 0.742 nan 8.270 nan 0.000 0.482 289 Y N -0.064 119.581 120.300 -1.091 0.000 2.377 289 Y HA 0.187 4.743 4.550 0.009 0.000 0.330 289 Y C -0.095 175.351 175.900 -0.756 0.000 1.108 289 Y CA -0.801 56.643 58.100 -1.095 0.000 1.308 289 Y CB 0.338 38.105 38.460 -1.155 0.000 1.216 289 Y HN 0.144 nan 8.280 nan 0.000 0.518 290 F N 4.310 123.517 119.950 -1.239 0.000 2.859 290 F HA 0.469 5.002 4.527 0.010 0.000 0.324 290 F C 0.598 175.891 175.800 -0.844 0.000 1.158 290 F CA -0.435 56.906 58.000 -1.099 0.000 1.147 290 F CB -0.025 38.697 39.000 -0.463 0.000 1.137 290 F HN 0.612 nan 8.300 nan 0.000 0.516 291 G N -0.195 107.747 108.800 -1.430 0.000 2.580 291 G HA2 0.454 4.420 3.960 0.010 0.000 0.278 291 G HA3 0.454 4.420 3.960 0.010 0.000 0.278 291 G C 0.762 175.472 174.900 -0.317 0.000 1.212 291 G CA 0.253 44.879 45.100 -0.791 0.000 0.939 291 G HN 0.877 nan 8.290 nan 0.000 0.513 292 G N -1.645 107.130 108.800 -0.042 0.000 3.594 292 G HA2 -0.156 3.810 3.960 0.010 0.000 0.285 292 G HA3 -0.156 3.810 3.960 0.010 0.000 0.285 292 G C -0.085 174.814 174.900 -0.001 0.000 1.551 292 G CA 0.464 45.600 45.100 0.061 0.000 1.061 292 G HN 1.643 nan 8.290 nan 0.000 0.624 293 V N 1.905 121.770 119.914 -0.082 0.000 2.531 293 V HA 0.771 4.896 4.120 0.010 0.000 0.301 293 V C 0.202 176.148 176.094 -0.247 0.000 1.034 293 V CA 0.369 62.598 62.300 -0.119 0.000 0.865 293 V CB 1.428 33.164 31.823 -0.145 0.000 0.995 293 V HN 1.738 nan 8.190 nan 0.000 0.424 294 S N 2.887 118.487 115.700 -0.166 0.000 2.625 294 S HA 0.975 5.451 4.470 0.010 0.000 0.271 294 S C -0.855 173.800 174.600 0.091 0.000 1.161 294 S CA -0.404 57.684 58.200 -0.186 0.000 0.820 294 S CB 2.305 65.146 63.200 -0.599 0.000 1.137 294 S HN 1.634 nan 8.310 nan 0.000 0.470 295 A N 0.733 123.666 122.820 0.188 0.000 2.408 295 A HA 0.782 5.107 4.320 0.010 0.000 0.295 295 A C -1.717 176.129 177.584 0.436 0.000 1.040 295 A CA -0.528 51.682 52.037 0.290 0.000 0.707 295 A CB 0.945 20.050 19.000 0.174 0.000 1.235 295 A HN 0.691 nan 8.150 nan 0.000 0.418 296 L N 1.507 123.051 121.223 0.534 0.000 2.354 296 L HA 0.664 5.010 4.340 0.010 0.000 0.269 296 L C 0.996 178.150 176.870 0.474 0.000 1.005 296 L CA -0.109 55.045 54.840 0.523 0.000 0.819 296 L CB 2.107 44.553 42.059 0.644 0.000 1.311 296 L HN 0.879 nan 8.230 nan 0.000 0.423 297 S N 0.884 116.817 115.700 0.387 0.000 2.617 297 S HA 0.229 4.705 4.470 0.010 0.000 0.259 297 S C 1.067 175.930 174.600 0.438 0.000 1.301 297 S CA -0.212 58.205 58.200 0.362 0.000 0.984 297 S CB 0.694 64.052 63.200 0.263 0.000 0.954 297 S HN 0.669 nan 8.310 nan 0.000 0.572 298 K N 0.325 120.997 120.400 0.454 0.000 2.026 298 K HA -0.163 4.163 4.320 0.010 0.000 0.208 298 K C 2.450 179.240 176.600 0.315 0.000 1.048 298 K CA 1.634 58.198 56.287 0.461 0.000 0.929 298 K CB -0.403 32.362 32.500 0.442 0.000 0.713 298 K HN 0.721 nan 8.250 nan 0.000 0.439 299 Q N 0.367 120.310 119.800 0.239 0.000 2.014 299 Q HA -0.258 4.088 4.340 0.010 0.000 0.207 299 Q C 2.279 178.364 176.000 0.143 0.000 0.993 299 Q CA 2.141 58.042 55.803 0.163 0.000 0.850 299 Q CB -0.137 28.680 28.738 0.131 0.000 0.916 299 Q HN 0.403 nan 8.270 nan 0.000 0.417 300 Q N -0.369 119.533 119.800 0.170 0.000 2.096 300 Q HA -0.232 4.114 4.340 0.010 0.000 0.208 300 Q C 1.862 177.933 176.000 0.118 0.000 0.993 300 Q CA 1.836 57.726 55.803 0.146 0.000 0.862 300 Q CB -0.319 28.540 28.738 0.201 0.000 0.915 300 Q HN 0.326 nan 8.270 nan 0.000 0.416 301 F N 0.550 120.494 119.950 -0.010 0.000 2.102 301 F HA -0.223 4.310 4.527 0.009 0.000 0.298 301 F C 1.772 177.396 175.800 -0.292 0.000 1.105 301 F CA 0.863 58.736 58.000 -0.212 0.000 1.239 301 F CB -0.079 38.693 39.000 -0.380 0.000 0.991 301 F HN 0.023 nan 8.300 nan 0.000 0.474 302 L N 0.581 121.785 121.223 -0.033 0.000 2.012 302 L HA -0.232 4.114 4.340 0.010 0.000 0.210 302 L C 2.927 179.718 176.870 -0.131 0.000 1.073 302 L CA 2.188 56.975 54.840 -0.088 0.000 0.748 302 L CB -1.776 40.317 42.059 0.056 0.000 0.891 302 L HN 0.394 nan 8.230 nan 0.000 0.431 303 S N 0.292 115.950 115.700 -0.069 0.000 2.374 303 S HA -0.215 4.261 4.470 0.010 0.000 0.227 303 S C 1.691 176.227 174.600 -0.106 0.000 1.037 303 S CA 1.576 59.739 58.200 -0.062 0.000 1.024 303 S CB -1.098 62.088 63.200 -0.024 0.000 0.861 303 S HN 0.598 nan 8.310 nan 0.000 0.456 304 I N -0.596 119.874 120.570 -0.167 0.000 3.749 304 I HA 0.306 4.482 4.170 0.010 0.000 0.314 304 I C 0.620 176.587 176.117 -0.250 0.000 1.278 304 I CA 0.049 61.245 61.300 -0.174 0.000 1.158 304 I CB -1.309 36.596 38.000 -0.158 0.000 1.018 304 I HN 0.406 nan 8.210 nan 0.000 0.435 305 N N 2.116 120.647 118.700 -0.281 0.000 2.727 305 N HA -0.200 4.546 4.740 0.010 0.000 0.249 305 N C 0.879 176.087 175.510 -0.504 0.000 1.048 305 N CA 0.252 53.124 53.050 -0.296 0.000 0.714 305 N CB -0.944 37.443 38.487 -0.167 0.000 0.959 305 N HN 0.945 nan 8.380 nan 0.000 0.544 306 G N -0.602 107.603 108.800 -0.990 0.000 2.564 306 G HA2 -0.328 3.638 3.960 0.010 0.000 0.273 306 G HA3 -0.328 3.638 3.960 0.010 0.000 0.273 306 G C -0.305 174.058 174.900 -0.895 0.000 1.242 306 G CA 0.547 44.571 45.100 -1.793 0.000 0.951 306 G HN 0.317 nan 8.290 nan 0.000 0.564 307 F N 2.323 121.939 119.950 -0.556 0.000 2.541 307 F HA 0.661 5.193 4.527 0.009 0.000 0.331 307 F C -1.531 174.150 175.800 -0.199 0.000 1.057 307 F CA -2.325 55.478 58.000 -0.329 0.000 0.975 307 F CB 1.126 39.950 39.000 -0.292 0.000 1.246 307 F HN 0.353 nan 8.300 nan 0.000 0.484 308 P HA 0.145 nan 4.420 nan 0.000 0.275 308 P C -0.518 176.824 177.300 0.070 0.000 1.228 308 P CA -0.094 63.065 63.100 0.099 0.000 0.786 308 P CB 1.108 32.937 31.700 0.214 0.000 0.927 309 N N 1.605 120.340 118.700 0.059 0.000 2.184 309 N HA 0.046 4.792 4.740 0.010 0.000 0.206 309 N C 0.452 175.949 175.510 -0.021 0.000 1.151 309 N CA 0.184 53.226 53.050 -0.013 0.000 0.878 309 N CB -0.048 38.460 38.487 0.035 0.000 1.014 309 N HN 0.475 nan 8.380 nan 0.000 0.512 310 N N -0.197 118.547 118.700 0.072 0.000 2.268 310 N HA 0.058 4.804 4.740 0.010 0.000 0.204 310 N C -0.832 174.658 175.510 -0.033 0.000 1.124 310 N CA -0.027 53.076 53.050 0.088 0.000 0.838 310 N CB 0.220 38.734 38.487 0.045 0.000 0.994 310 N HN 0.103 nan 8.380 nan 0.000 0.489 311 Y N 0.088 120.278 120.300 -0.184 0.000 2.454 311 Y HA 0.256 4.811 4.550 0.009 0.000 0.345 311 Y C -0.740 174.967 175.900 -0.322 0.000 0.970 311 Y CA -0.890 57.114 58.100 -0.160 0.000 1.204 311 Y CB 0.084 38.437 38.460 -0.178 0.000 1.122 311 Y HN -0.002 nan 8.280 nan 0.000 0.514 312 W N 2.578 123.906 121.300 0.047 0.000 2.478 312 W HA 0.624 5.288 4.660 0.008 0.000 0.318 312 W C 0.386 176.954 176.519 0.082 0.000 1.062 312 W CA -0.315 57.063 57.345 0.055 0.000 1.210 312 W CB 1.606 31.081 29.460 0.024 0.000 1.325 312 W HN 0.844 nan 8.180 nan 0.000 0.496 313 G N 1.828 110.813 108.800 0.308 0.000 2.710 313 G HA2 -0.230 3.736 3.960 0.010 0.000 0.668 313 G HA3 -0.230 3.736 3.960 0.010 0.000 0.668 313 G C -1.283 173.765 174.900 0.248 0.000 1.320 313 G CA -1.149 44.125 45.100 0.289 0.000 0.860 313 G HN 0.692 nan 8.290 nan 0.000 0.538 314 W N 1.189 122.566 121.300 0.128 0.000 2.158 314 W HA 0.505 5.171 4.660 0.009 0.000 0.339 314 W C 1.024 177.586 176.519 0.072 0.000 1.294 314 W CA 2.323 59.728 57.345 0.100 0.000 1.231 314 W CB 0.435 29.939 29.460 0.073 0.000 1.143 314 W HN 2.477 nan 8.180 nan 0.000 0.571 315 G N 2.505 110.370 108.800 -1.558 0.000 2.825 315 G HA2 0.325 4.291 3.960 0.010 0.000 0.684 315 G HA3 0.325 4.291 3.960 0.010 0.000 0.684 315 G C 0.667 175.208 174.900 -0.599 0.000 1.528 315 G CA 0.333 44.531 45.100 -1.504 0.000 0.963 315 G HN 2.217 nan 8.290 nan 0.000 0.577 316 G N 0.070 108.582 108.800 -0.481 0.000 2.336 316 G HA2 -0.197 3.769 3.960 0.010 0.000 0.233 316 G HA3 -0.197 3.769 3.960 0.010 0.000 0.233 316 G C 1.404 175.989 174.900 -0.525 0.000 1.053 316 G CA 1.381 46.325 45.100 -0.261 0.000 0.625 316 G HN 2.158 nan 8.290 nan 0.000 0.511 317 E N 2.178 121.942 120.200 -0.726 0.000 2.110 317 E HA -0.156 4.200 4.350 0.010 0.000 0.193 317 E C 1.814 178.043 176.600 -0.618 0.000 0.988 317 E CA 2.131 57.928 56.400 -1.005 0.000 0.804 317 E CB -0.690 28.604 29.700 -0.677 0.000 0.745 317 E HN 0.574 nan 8.360 nan 0.000 0.458 318 D N 1.229 121.374 120.400 -0.424 0.000 2.219 318 D HA -0.182 4.464 4.640 0.010 0.000 0.205 318 D C 1.339 177.529 176.300 -0.184 0.000 0.970 318 D CA 1.033 54.853 54.000 -0.301 0.000 0.851 318 D CB -0.481 40.156 40.800 -0.272 0.000 0.943 318 D HN 0.166 nan 8.370 nan 0.000 0.488 319 D N 0.727 121.030 120.400 -0.161 0.000 2.123 319 D HA -0.151 4.495 4.640 0.010 0.000 0.200 319 D C 1.679 177.954 176.300 -0.042 0.000 0.976 319 D CA 0.931 54.908 54.000 -0.038 0.000 0.831 319 D CB -0.226 40.592 40.800 0.030 0.000 0.974 319 D HN 0.281 nan 8.370 nan 0.000 0.469 320 D N 1.132 121.428 120.400 -0.174 0.000 2.092 320 D HA -0.136 4.510 4.640 0.010 0.000 0.193 320 D C 2.377 178.597 176.300 -0.133 0.000 0.994 320 D CA 0.622 54.544 54.000 -0.130 0.000 0.828 320 D CB -0.081 40.541 40.800 -0.298 0.000 0.963 320 D HN 0.168 nan 8.370 nan 0.000 0.450 321 I N 0.083 120.513 120.570 -0.233 0.000 2.194 321 I HA -0.315 3.861 4.170 0.010 0.000 0.246 321 I C 2.513 178.479 176.117 -0.252 0.000 1.093 321 I CA 1.233 62.389 61.300 -0.240 0.000 1.355 321 I CB -0.481 37.276 38.000 -0.404 0.000 1.046 321 I HN 0.126 nan 8.210 nan 0.000 0.413 322 Y N 2.117 122.199 120.300 -0.363 0.000 2.181 322 Y HA -0.297 4.259 4.550 0.010 0.000 0.288 322 Y C 2.432 178.113 175.900 -0.364 0.000 1.146 322 Y CA 1.775 59.600 58.100 -0.458 0.000 1.164 322 Y CB -0.319 37.942 38.460 -0.331 0.000 0.982 322 Y HN 0.186 nan 8.280 nan 0.000 0.515 323 N N 0.565 119.169 118.700 -0.160 0.000 2.043 323 N HA -0.198 4.548 4.740 0.010 0.000 0.193 323 N C 1.858 177.122 175.510 -0.410 0.000 1.037 323 N CA 2.009 54.857 53.050 -0.336 0.000 0.851 323 N CB -0.480 37.930 38.487 -0.127 0.000 1.027 323 N HN 0.434 nan 8.380 nan 0.000 0.422 324 R N 0.670 121.077 120.500 -0.156 0.000 2.103 324 R HA -0.065 4.281 4.340 0.010 0.000 0.242 324 R C 2.332 178.536 176.300 -0.159 0.000 1.142 324 R CA 0.952 57.025 56.100 -0.045 0.000 0.960 324 R CB -0.580 29.697 30.300 -0.038 0.000 0.858 324 R HN 0.259 nan 8.270 nan 0.000 0.439 325 L N 0.229 121.256 121.223 -0.327 0.000 2.083 325 L HA -0.173 4.173 4.340 0.010 0.000 0.209 325 L C 2.741 179.402 176.870 -0.349 0.000 1.083 325 L CA 1.306 55.935 54.840 -0.352 0.000 0.752 325 L CB -0.689 41.050 42.059 -0.533 0.000 0.899 325 L HN 0.270 nan 8.230 nan 0.000 0.433 326 A N 0.012 122.529 122.820 -0.504 0.000 1.873 326 A HA -0.142 4.184 4.320 0.010 0.000 0.215 326 A C 1.967 179.420 177.584 -0.219 0.000 1.186 326 A CA 1.030 52.806 52.037 -0.435 0.000 0.616 326 A CB -0.958 17.681 19.000 -0.603 0.000 0.823 326 A HN 0.366 nan 8.150 nan 0.000 0.442 327 F N -1.302 118.553 119.950 -0.158 0.000 2.706 327 F HA -0.031 4.502 4.527 0.009 0.000 0.295 327 F C 1.646 177.388 175.800 -0.097 0.000 1.228 327 F CA 0.395 58.331 58.000 -0.106 0.000 1.474 327 F CB 0.168 39.114 39.000 -0.090 0.000 1.120 327 F HN 0.065 nan 8.300 nan 0.000 0.605 328 R N -0.121 120.406 120.500 0.045 0.000 2.563 328 R HA 0.271 4.617 4.340 0.010 0.000 0.443 328 R C 0.202 176.489 176.300 -0.021 0.000 0.956 328 R CA 0.278 56.382 56.100 0.007 0.000 1.141 328 R CB 0.328 30.618 30.300 -0.017 0.000 1.553 328 R HN 0.193 nan 8.270 nan 0.000 0.577 332 V N 1.826 121.709 119.914 -0.051 0.000 2.417 332 V HA 0.741 4.867 4.120 0.010 0.000 0.291 332 V C 0.276 176.402 176.094 0.053 0.000 1.024 332 V CA -0.333 61.976 62.300 0.014 0.000 0.861 332 V CB 1.412 33.276 31.823 0.069 0.000 0.985 332 V HN 0.971 nan 8.190 nan 0.000 0.436 333 S N 6.214 121.944 115.700 0.050 0.000 2.554 333 S HA 0.715 5.191 4.470 0.010 0.000 0.278 333 S C -0.357 174.207 174.600 -0.060 0.000 1.242 333 S CA -0.556 57.622 58.200 -0.038 0.000 1.051 333 S CB 0.530 63.653 63.200 -0.128 0.000 0.986 333 S HN 0.737 nan 8.310 nan 0.000 0.502 334 R N 2.664 123.110 120.500 -0.091 0.000 2.626 334 R HA 0.475 4.821 4.340 0.010 0.000 0.274 334 R C -2.625 173.612 176.300 -0.104 0.000 1.031 334 R CA -1.646 54.410 56.100 -0.073 0.000 0.898 334 R CB 1.974 32.296 30.300 0.037 0.000 1.222 334 R HN 0.551 nan 8.270 nan 0.000 0.455 335 P HA 0.056 nan 4.420 nan 0.000 0.277 335 P C -1.022 176.268 177.300 -0.016 0.000 1.271 335 P CA -0.511 62.556 63.100 -0.055 0.000 0.795 335 P CB 0.597 32.276 31.700 -0.035 0.000 1.101 336 N N -1.103 117.598 118.700 0.002 0.000 2.399 336 N HA 0.133 4.879 4.740 0.010 0.000 0.250 336 N C 1.173 176.691 175.510 0.012 0.000 1.272 336 N CA -0.391 52.664 53.050 0.008 0.000 0.928 336 N CB 0.573 39.062 38.487 0.005 0.000 1.158 336 N HN 0.321 nan 8.380 nan 0.000 0.463 337 A N 1.217 124.050 122.820 0.021 0.000 2.024 337 A HA -0.136 4.190 4.320 0.010 0.000 0.220 337 A C 2.017 179.614 177.584 0.022 0.000 1.164 337 A CA 1.398 53.458 52.037 0.038 0.000 0.643 337 A CB -0.696 18.333 19.000 0.049 0.000 0.806 337 A HN 0.586 nan 8.150 nan 0.000 0.451 338 V N 0.287 120.195 119.914 -0.010 0.000 2.426 338 V HA -0.070 4.056 4.120 0.010 0.000 0.242 338 V C 2.068 178.132 176.094 -0.050 0.000 1.036 338 V CA 1.640 63.911 62.300 -0.049 0.000 1.044 338 V CB -0.256 31.528 31.823 -0.064 0.000 0.688 338 V HN 0.653 nan 8.190 nan 0.000 0.462 339 I N 0.139 120.691 120.570 -0.030 0.000 3.444 339 I HA 0.285 4.461 4.170 0.010 0.000 0.287 339 I C 1.630 177.759 176.117 0.020 0.000 1.302 339 I CA 1.488 62.780 61.300 -0.013 0.000 1.368 339 I CB -0.871 37.130 38.000 0.002 0.000 1.048 339 I HN 0.141 nan 8.210 nan 0.000 0.487 340 G N 0.792 109.602 108.800 0.017 0.000 3.337 340 G HA2 0.156 4.122 3.960 0.010 0.000 0.246 340 G HA3 0.156 4.122 3.960 0.010 0.000 0.246 340 G C 0.441 175.376 174.900 0.059 0.000 1.131 340 G CA -0.523 44.594 45.100 0.028 0.000 0.773 340 G HN 0.287 nan 8.290 nan 0.000 0.544 341 K N 0.295 120.728 120.400 0.055 0.000 2.448 341 K HA 0.311 4.637 4.320 0.010 0.000 0.278 341 K C -0.666 176.022 176.600 0.145 0.000 1.009 341 K CA 0.082 56.446 56.287 0.128 0.000 0.995 341 K CB 0.940 33.408 32.500 -0.054 0.000 0.917 341 K HN 0.065 nan 8.250 nan 0.000 0.481 342 C N 2.492 121.931 119.300 0.232 0.000 2.609 342 C HA 0.415 4.881 4.460 0.010 0.000 0.313 342 C C 0.348 175.440 174.990 0.171 0.000 1.175 342 C CA -1.012 58.101 59.018 0.158 0.000 1.434 342 C CB 1.508 29.321 27.740 0.121 0.000 2.005 342 C HN 0.829 nan 8.230 nan 0.000 0.471 346 R N 4.553 124.934 120.500 -0.198 0.000 2.522 346 R HA 0.317 4.663 4.340 0.010 0.000 0.284 346 R C -0.589 175.683 176.300 -0.047 0.000 1.032 346 R CA 0.205 56.216 56.100 -0.149 0.000 1.049 346 R CB 0.339 30.587 30.300 -0.087 0.000 0.956 346 R HN 0.713 nan 8.270 nan 0.000 0.422 347 H N -2.415 116.612 119.070 -0.072 0.000 2.981 347 H HA 0.348 4.910 4.556 0.009 0.000 0.327 347 H C -1.115 174.192 175.328 -0.034 0.000 1.342 347 H CA -1.029 55.021 56.048 0.003 0.000 1.123 347 H CB 0.606 30.453 29.762 0.141 0.000 1.851 347 H HN 0.490 nan 8.280 nan 0.000 0.531 348 S N 0.478 116.234 115.700 0.093 0.000 2.616 348 S HA 0.413 4.888 4.470 0.010 0.000 0.277 348 S C 0.299 174.958 174.600 0.098 0.000 1.234 348 S CA -1.122 57.087 58.200 0.014 0.000 1.028 348 S CB 1.628 64.828 63.200 -0.001 0.000 0.988 348 S HN 0.850 nan 8.310 nan 0.000 0.522 349 R N 1.286 121.787 120.500 0.001 0.000 2.640 349 R HA 0.051 4.397 4.340 0.010 0.000 0.270 349 R C -0.739 175.558 176.300 -0.006 0.000 1.024 349 R CA 0.443 56.541 56.100 -0.003 0.000 1.085 349 R CB -0.204 30.049 30.300 -0.077 0.000 0.963 349 R HN 0.661 nan 8.270 nan 0.000 0.426 350 D N 4.088 124.473 120.400 -0.025 0.000 2.304 350 D HA 0.082 4.727 4.640 0.010 0.000 0.250 350 D C -0.130 176.151 176.300 -0.031 0.000 1.107 350 D CA -0.014 53.949 54.000 -0.063 0.000 0.885 350 D CB 0.890 41.602 40.800 -0.146 0.000 1.192 350 D HN 0.346 nan 8.370 nan 0.000 0.436 351 K N 1.514 121.900 120.400 -0.024 0.000 2.319 351 K HA -0.012 4.314 4.320 0.010 0.000 0.265 351 K C 0.524 177.143 176.600 0.033 0.000 1.000 351 K CA -0.222 56.068 56.287 0.005 0.000 0.943 351 K CB 0.578 33.080 32.500 0.004 0.000 0.950 351 K HN 0.307 nan 8.250 nan 0.000 0.485 352 K N 1.134 121.571 120.400 0.062 0.000 3.129 352 K HA -0.205 4.120 4.320 0.010 0.000 0.273 352 K C -0.187 176.510 176.600 0.161 0.000 1.123 352 K CA 0.790 57.143 56.287 0.109 0.000 0.800 352 K CB -1.645 30.926 32.500 0.119 0.000 1.238 352 K HN 0.707 nan 8.250 nan 0.000 0.492 353 N N 0.660 119.442 118.700 0.137 0.000 2.390 353 N HA 0.054 4.800 4.740 0.010 0.000 0.259 353 N C -0.811 174.823 175.510 0.206 0.000 1.395 353 N CA -0.193 52.974 53.050 0.195 0.000 0.852 353 N CB 0.653 39.213 38.487 0.122 0.000 1.371 353 N HN 0.117 nan 8.380 nan 0.000 0.491 354 E N 0.857 121.152 120.200 0.158 0.000 2.467 354 E HA 0.098 4.453 4.350 0.010 0.000 0.264 354 E C -2.281 174.454 176.600 0.225 0.000 1.020 354 E CA -0.895 55.588 56.400 0.138 0.000 0.945 354 E CB 0.161 29.921 29.700 0.100 0.000 0.942 354 E HN 0.247 nan 8.360 nan 0.000 0.449 355 P HA -0.085 nan 4.420 nan 0.000 0.264 355 P C -0.654 176.778 177.300 0.220 0.000 1.183 355 P CA 0.095 63.413 63.100 0.362 0.000 0.763 355 P CB 0.381 32.260 31.700 0.298 0.000 0.807 356 N N 5.019 123.829 118.700 0.183 0.000 2.431 356 N HA 0.058 4.804 4.740 0.010 0.000 0.265 356 N C -1.664 173.855 175.510 0.015 0.000 1.184 356 N CA -1.902 51.202 53.050 0.090 0.000 0.943 356 N CB 0.133 38.660 38.487 0.067 0.000 1.080 356 N HN 0.182 nan 8.380 nan 0.000 0.477 357 P HA -0.069 nan 4.420 nan 0.000 0.222 357 P C 0.238 177.537 177.300 -0.001 0.000 1.147 357 P CA 1.300 64.413 63.100 0.022 0.000 0.790 357 P CB 0.314 32.037 31.700 0.038 0.000 0.780 358 Q N -1.090 118.693 119.800 -0.028 0.000 2.384 358 Q HA 0.080 4.426 4.340 0.010 0.000 0.207 358 Q C 2.035 177.992 176.000 -0.073 0.000 0.904 358 Q CA -0.145 55.634 55.803 -0.040 0.000 0.933 358 Q CB -0.258 28.440 28.738 -0.067 0.000 1.077 358 Q HN 0.314 nan 8.270 nan 0.000 0.522 359 R N 0.748 121.165 120.500 -0.138 0.000 2.165 359 R HA -0.222 4.124 4.340 0.010 0.000 0.254 359 R C 1.436 177.720 176.300 -0.028 0.000 1.153 359 R CA 1.989 58.015 56.100 -0.123 0.000 0.971 359 R CB -0.980 29.150 30.300 -0.283 0.000 0.878 359 R HN 0.224 nan 8.270 nan 0.000 0.449 360 F N 1.602 121.603 119.950 0.086 0.000 2.206 360 F HA -0.093 4.441 4.527 0.011 0.000 0.298 360 F C 2.221 178.075 175.800 0.089 0.000 1.090 360 F CA 0.732 58.780 58.000 0.080 0.000 1.323 360 F CB -0.112 38.923 39.000 0.058 0.000 1.028 360 F HN 0.021 nan 8.300 nan 0.000 0.492 361 D N 0.295 120.833 120.400 0.231 0.000 2.144 361 D HA -0.103 4.543 4.640 0.010 0.000 0.200 361 D C 2.182 178.567 176.300 0.142 0.000 0.978 361 D CA 0.951 55.045 54.000 0.156 0.000 0.833 361 D CB -0.357 40.472 40.800 0.049 0.000 0.961 361 D HN 0.340 nan 8.370 nan 0.000 0.470 362 R N 0.916 121.460 120.500 0.074 0.000 2.092 362 R HA 0.003 4.348 4.340 0.010 0.000 0.231 362 R C 2.626 179.078 176.300 0.253 0.000 1.119 362 R CA 0.763 56.893 56.100 0.049 0.000 0.970 362 R CB -0.548 29.606 30.300 -0.242 0.000 0.864 362 R HN 0.345 nan 8.270 nan 0.000 0.440 363 I N -1.718 119.036 120.570 0.307 0.000 2.830 363 I HA 0.039 4.215 4.170 0.010 0.000 0.263 363 I C 2.098 178.373 176.117 0.264 0.000 1.230 363 I CA 1.167 62.646 61.300 0.299 0.000 1.480 363 I CB -0.297 37.856 38.000 0.256 0.000 1.095 363 I HN -0.050 nan 8.210 nan 0.000 0.455 364 A N 0.821 123.819 122.820 0.297 0.000 2.016 364 A HA -0.054 4.272 4.320 0.010 0.000 0.217 364 A C 1.289 178.961 177.584 0.145 0.000 1.162 364 A CA 0.909 53.085 52.037 0.232 0.000 0.662 364 A CB -0.790 18.356 19.000 0.244 0.000 0.812 364 A HN 0.620 nan 8.150 nan 0.000 0.450 365 H N -0.731 118.411 119.070 0.120 0.000 2.488 365 H HA 0.234 4.796 4.556 0.010 0.000 0.294 365 H C 1.396 176.780 175.328 0.093 0.000 1.088 365 H CA 0.475 56.573 56.048 0.083 0.000 1.086 365 H CB -0.211 29.578 29.762 0.045 0.000 1.569 365 H HN 0.296 nan 8.280 nan 0.000 0.548 366 T N -0.026 114.688 114.554 0.266 0.000 2.720 366 T HA -0.217 4.139 4.350 0.010 0.000 0.268 366 T C 2.105 176.893 174.700 0.146 0.000 1.037 366 T CA 1.582 63.841 62.100 0.265 0.000 1.144 366 T CB 0.149 69.232 68.868 0.359 0.000 0.864 366 T HN 0.232 nan 8.240 nan 0.000 0.444 367 K N 1.421 121.792 120.400 -0.049 0.000 2.044 367 K HA -0.168 4.158 4.320 0.010 0.000 0.210 367 K C 2.024 178.447 176.600 -0.295 0.000 1.049 367 K CA 1.696 57.555 56.287 -0.713 0.000 0.927 367 K CB -0.247 31.505 32.500 -1.246 0.000 0.713 367 K HN 0.476 nan 8.250 nan 0.000 0.443 368 E N 0.009 120.123 120.200 -0.143 0.000 1.996 368 E HA -0.092 4.264 4.350 0.010 0.000 0.197 368 E C 0.875 177.464 176.600 -0.019 0.000 1.002 368 E CA 1.543 57.907 56.400 -0.060 0.000 0.840 368 E CB -0.711 29.001 29.700 0.019 0.000 0.786 368 E HN 0.567 nan 8.360 nan 0.000 0.469 372 S N -1.929 113.765 115.700 -0.010 0.000 2.540 372 S HA 0.187 4.663 4.470 0.010 0.000 0.218 372 S C 0.098 174.704 174.600 0.009 0.000 0.977 372 S CA 0.131 58.331 58.200 -0.001 0.000 0.918 372 S CB 0.245 63.446 63.200 0.003 0.000 0.806 372 S HN 0.310 nan 8.310 nan 0.000 0.496 373 D N -0.341 120.065 120.400 0.009 0.000 2.476 373 D HA 0.644 5.290 4.640 0.010 0.000 0.251 373 D C 0.062 176.362 176.300 0.001 0.000 1.291 373 D CA 0.276 54.290 54.000 0.022 0.000 0.939 373 D CB 1.077 41.906 40.800 0.048 0.000 1.221 373 D HN 0.319 nan 8.370 nan 0.000 0.567 374 G N 2.089 110.880 108.800 -0.015 0.000 2.441 374 G HA2 -0.014 3.952 3.960 0.010 0.000 0.225 374 G HA3 -0.014 3.952 3.960 0.010 0.000 0.225 374 G C 0.490 175.354 174.900 -0.061 0.000 1.200 374 G CA -0.451 44.606 45.100 -0.072 0.000 0.947 374 G HN 0.407 nan 8.290 nan 0.000 0.484 375 L N 1.011 122.161 121.223 -0.122 0.000 2.021 375 L HA -0.208 4.138 4.340 0.010 0.000 0.215 375 L C 2.962 179.845 176.870 0.022 0.000 1.074 375 L CA 2.787 57.603 54.840 -0.039 0.000 0.760 375 L CB -0.641 41.379 42.059 -0.065 0.000 0.889 375 L HN 0.727 nan 8.230 nan 0.000 0.433 376 N N -0.230 118.469 118.700 -0.002 0.000 2.104 376 N HA -0.204 4.542 4.740 0.010 0.000 0.190 376 N C 1.568 177.098 175.510 0.032 0.000 1.024 376 N CA 1.645 54.706 53.050 0.017 0.000 0.853 376 N CB -0.741 37.746 38.487 0.000 0.000 1.008 376 N HN 0.363 nan 8.380 nan 0.000 0.424 377 S N -0.663 115.055 115.700 0.031 0.000 2.593 377 S HA 0.154 4.630 4.470 0.010 0.000 0.217 377 S C 0.562 175.207 174.600 0.075 0.000 0.966 377 S CA -0.569 57.659 58.200 0.047 0.000 0.914 377 S CB -0.437 62.789 63.200 0.042 0.000 0.776 377 S HN 0.280 nan 8.310 nan 0.000 0.523 378 L N 4.313 125.592 121.223 0.092 0.000 2.597 378 L HA 0.330 4.676 4.340 0.010 0.000 0.271 378 L C -0.051 176.932 176.870 0.189 0.000 1.157 378 L CA 0.709 55.640 54.840 0.152 0.000 0.928 378 L CB -0.270 41.896 42.059 0.178 0.000 1.216 378 L HN 0.365 nan 8.230 nan 0.000 0.481 379 T N 3.292 117.962 114.554 0.194 0.000 2.840 379 T HA 0.686 5.041 4.350 0.010 0.000 0.287 379 T C -0.622 174.214 174.700 0.226 0.000 0.991 379 T CA -0.482 61.701 62.100 0.139 0.000 0.964 379 T CB 0.999 69.918 68.868 0.085 0.000 0.954 379 T HN 0.639 nan 8.240 nan 0.000 0.438 383 L N 2.203 123.499 121.223 0.122 0.000 2.556 383 L HA 0.517 4.863 4.340 0.010 0.000 0.226 383 L C 0.652 177.571 176.870 0.082 0.000 1.089 383 L CA 0.727 55.622 54.840 0.093 0.000 0.864 383 L CB 0.470 42.587 42.059 0.097 0.000 1.067 383 L HN 0.834 nan 8.230 nan 0.000 0.477 384 E N -0.415 119.840 120.200 0.092 0.000 2.472 384 E HA 0.314 4.670 4.350 0.010 0.000 0.290 384 E C -1.887 174.761 176.600 0.081 0.000 1.059 384 E CA -0.449 55.995 56.400 0.074 0.000 0.861 384 E CB 1.922 31.662 29.700 0.067 0.000 1.213 384 E HN -0.234 nan 8.360 nan 0.000 0.425 385 V N 3.052 122.999 119.914 0.055 0.000 2.628 385 V HA 0.528 4.654 4.120 0.010 0.000 0.306 385 V C -0.588 175.502 176.094 -0.006 0.000 1.045 385 V CA -0.526 61.806 62.300 0.053 0.000 0.905 385 V CB 1.864 33.722 31.823 0.059 0.000 0.997 385 V HN 0.665 nan 8.190 nan 0.000 0.436 386 Q N 3.544 123.324 119.800 -0.033 0.000 2.289 386 Q HA 0.575 4.921 4.340 0.010 0.000 0.270 386 Q C -1.357 174.499 176.000 -0.240 0.000 1.038 386 Q CA -0.943 54.757 55.803 -0.172 0.000 0.812 386 Q CB 2.930 31.572 28.738 -0.161 0.000 1.300 386 Q HN 0.520 nan 8.270 nan 0.000 0.427 387 R N 2.164 122.451 120.500 -0.355 0.000 2.437 387 R HA 0.504 4.850 4.340 0.010 0.000 0.310 387 R C -1.221 174.793 176.300 -0.477 0.000 0.955 387 R CA -0.471 55.444 56.100 -0.309 0.000 0.851 387 R CB 0.942 31.127 30.300 -0.190 0.000 1.161 387 R HN 0.578 nan 8.270 nan 0.000 0.446 388 Y N 1.970 122.036 120.300 -0.389 0.000 2.598 388 Y HA 0.329 4.884 4.550 0.008 0.000 0.340 388 Y C -1.181 174.563 175.900 -0.259 0.000 1.038 388 Y CA -2.159 55.711 58.100 -0.383 0.000 1.100 388 Y CB 1.602 39.636 38.460 -0.710 0.000 1.281 388 Y HN 0.343 nan 8.280 nan 0.000 0.488 389 P HA -0.133 nan 4.420 nan 0.000 0.218 389 P C 0.789 178.090 177.300 0.001 0.000 1.148 389 P CA 1.736 64.829 63.100 -0.012 0.000 0.822 389 P CB 0.499 32.196 31.700 -0.004 0.000 0.784 390 L N -2.751 118.516 121.223 0.073 0.000 2.513 390 L HA 0.170 4.516 4.340 0.010 0.000 0.222 390 L C 0.804 177.956 176.870 0.470 0.000 1.096 390 L CA -0.118 54.845 54.840 0.204 0.000 0.857 390 L CB -0.213 42.015 42.059 0.281 0.000 1.026 390 L HN 0.046 nan 8.230 nan 0.000 0.469 391 Y N -3.961 116.438 120.300 0.165 0.000 2.624 391 Y HA 0.559 5.114 4.550 0.008 0.000 0.334 391 Y C -0.873 175.054 175.900 0.045 0.000 1.155 391 Y CA -1.319 56.838 58.100 0.095 0.000 1.046 391 Y CB 0.782 39.277 38.460 0.058 0.000 1.316 391 Y HN -0.343 nan 8.280 nan 0.000 0.457 392 T N 3.125 117.678 114.554 -0.002 0.000 2.829 392 T HA 0.413 4.769 4.350 0.010 0.000 0.282 392 T C -1.131 173.637 174.700 0.112 0.000 0.990 392 T CA -0.812 61.228 62.100 -0.099 0.000 1.028 392 T CB 0.954 69.612 68.868 -0.350 0.000 0.951 392 T HN 0.627 nan 8.240 nan 0.000 0.460 393 K N 3.971 124.458 120.400 0.145 0.000 2.502 393 K HA 0.519 4.845 4.320 0.010 0.000 0.254 393 K C -1.232 175.455 176.600 0.145 0.000 0.947 393 K CA -0.609 55.800 56.287 0.202 0.000 0.834 393 K CB 0.717 33.424 32.500 0.345 0.000 1.112 393 K HN 0.557 nan 8.250 nan 0.000 0.427 394 I N 3.604 124.264 120.570 0.150 0.000 2.330 394 I HA 0.170 4.346 4.170 0.010 0.000 0.289 394 I C -0.211 175.993 176.117 0.146 0.000 1.001 394 I CA -0.731 60.658 61.300 0.148 0.000 1.193 394 I CB 1.970 40.072 38.000 0.169 0.000 1.345 394 I HN 0.484 nan 8.210 nan 0.000 0.461 395 T N 6.615 121.255 114.554 0.144 0.000 2.727 395 T HA 0.404 4.760 4.350 0.010 0.000 0.298 395 T C 0.069 174.860 174.700 0.152 0.000 0.942 395 T CA -0.454 61.737 62.100 0.152 0.000 0.997 395 T CB 0.735 69.690 68.868 0.146 0.000 0.917 395 T HN 0.430 nan 8.240 nan 0.000 0.487 396 V N 0.729 120.735 119.914 0.153 0.000 2.919 396 V HA 0.716 4.842 4.120 0.010 0.000 0.316 396 V C -0.528 175.666 176.094 0.165 0.000 1.077 396 V CA -1.144 61.263 62.300 0.178 0.000 0.977 396 V CB 2.262 34.189 31.823 0.174 0.000 1.039 396 V HN 0.696 nan 8.190 nan 0.000 0.441 397 D N 2.502 123.014 120.400 0.187 0.000 2.453 397 D HA 0.338 4.984 4.640 0.010 0.000 0.238 397 D C 0.542 176.963 176.300 0.202 0.000 1.088 397 D CA -0.455 53.645 54.000 0.166 0.000 0.854 397 D CB 1.587 42.468 40.800 0.134 0.000 1.076 397 D HN 0.795 nan 8.370 nan 0.000 0.533 398 I N 0.854 121.549 120.570 0.209 0.000 3.861 398 I HA 0.444 4.620 4.170 0.010 0.000 0.329 398 I C 0.865 177.179 176.117 0.328 0.000 1.321 398 I CA -0.257 61.192 61.300 0.249 0.000 1.126 398 I CB -0.130 37.966 38.000 0.159 0.000 1.018 398 I HN 0.452 nan 8.210 nan 0.000 0.407 399 G N 1.156 110.103 108.800 0.246 0.000 2.795 399 G HA2 -0.194 3.771 3.960 0.010 0.000 0.664 399 G HA3 -0.194 3.771 3.960 0.010 0.000 0.664 399 G C -0.389 174.555 174.900 0.073 0.000 1.381 399 G CA -0.180 45.022 45.100 0.169 0.000 0.853 399 G HN 0.373 nan 8.290 nan 0.000 0.545 400 T N 1.072 115.534 114.554 -0.153 0.000 2.943 400 T HA 0.705 5.061 4.350 0.010 0.000 0.284 400 T C -2.194 171.999 174.700 -0.845 0.000 1.015 400 T CA -0.873 60.966 62.100 -0.436 0.000 1.042 400 T CB 1.086 69.813 68.868 -0.236 0.000 1.055 400 T HN 0.511 nan 8.240 nan 0.000 0.500 401 P HA 0.243 nan 4.420 nan 0.000 0.271 401 P C -0.895 176.070 177.300 -0.558 0.000 1.216 401 P CA -0.274 62.043 63.100 -1.305 0.000 0.771 401 P CB 0.553 31.660 31.700 -0.990 0.000 0.864 402 S N 0.000 115.477 115.700 -0.371 0.000 2.498 402 S HA 0.000 4.476 4.470 0.010 0.000 0.327 402 S CA 0.000 58.095 58.200 -0.175 0.000 1.107 402 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517