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 3b2z_1_C DATA FIRST_RESID 215 DATA SEQUENCE SLSRFVETLV VADDKMAAFH GAGLKRYLLT VMAAAAKAFK HPSIRNPVSL DATA SEQUENCE VVTRLVILGS GEEGPQVGPS AAQTLRSFcA WQRGLNTPED SDPDHFDTAI DATA SEQUENCE LFTRQDLcGV STcDTLGMAD VGTVcDPARS cAIVEDDGLQ SAFTAAHQLG DATA SEQUENCE HVFNMLHDNS KPcISLNGPL STSRHVMAPV MAHVDPEEPW SPcSARFITD DATA SEQUENCE FLDNGYGHcL LDKPEAPLHL PVTFPGKDYD ADRQcQLTFG PDSRHcPQLP DATA SEQUENCE PPcAALWcSG HXXXXAMcQT KHSPWADGTP cGPAQAcMGG RcL 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 215 S HA 0.000 nan 4.470 nan 0.000 0.327 215 S C 0.000 174.585 174.600 -0.026 0.000 1.055 215 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 215 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 216 L N 3.945 125.153 121.223 -0.024 0.000 2.426 216 L HA 0.462 4.802 4.340 -0.001 0.000 0.271 216 L C 1.017 177.849 176.870 -0.064 0.000 1.169 216 L CA -0.351 54.473 54.840 -0.027 0.000 0.836 216 L CB 0.966 43.018 42.059 -0.011 0.000 1.112 216 L HN 0.709 nan 8.230 nan 0.000 0.465 217 S N 3.392 119.038 115.700 -0.089 0.000 2.562 217 S HA 0.619 5.088 4.470 -0.001 0.000 0.275 217 S C -0.270 174.117 174.600 -0.354 0.000 1.281 217 S CA -0.942 57.130 58.200 -0.214 0.000 1.045 217 S CB 1.213 64.284 63.200 -0.214 0.000 0.962 217 S HN 0.630 nan 8.310 nan 0.000 0.503 218 R N 1.199 121.394 120.500 -0.507 0.000 2.750 218 R HA 0.616 4.956 4.340 -0.001 0.000 0.281 218 R C -1.573 174.328 176.300 -0.664 0.000 0.972 218 R CA -0.641 55.207 56.100 -0.420 0.000 0.912 218 R CB 1.317 31.538 30.300 -0.131 0.000 1.187 218 R HN 0.633 nan 8.270 nan 0.000 0.464 219 F N 0.300 120.283 119.950 0.054 0.000 2.529 219 F HA 0.361 4.888 4.527 -0.001 0.000 0.320 219 F C -0.022 175.819 175.800 0.069 0.000 1.118 219 F CA -1.136 56.894 58.000 0.051 0.000 0.915 219 F CB 2.153 41.179 39.000 0.043 0.000 1.161 219 F HN 0.057 nan 8.300 nan 0.000 0.445 220 V N 2.492 122.537 119.914 0.218 0.000 2.259 220 V HA 0.185 4.304 4.120 -0.001 0.000 0.267 220 V C -0.170 176.014 176.094 0.150 0.000 1.051 220 V CA -0.906 61.494 62.300 0.168 0.000 0.830 220 V CB 0.251 32.152 31.823 0.129 0.000 1.080 220 V HN 0.708 nan 8.190 nan 0.000 0.467 221 E N 3.040 123.336 120.200 0.161 0.000 2.341 221 E HA 0.148 4.498 4.350 -0.001 0.000 0.256 221 E C -0.018 176.670 176.600 0.147 0.000 1.125 221 E CA 0.101 56.589 56.400 0.145 0.000 0.939 221 E CB 0.307 30.098 29.700 0.150 0.000 0.991 221 E HN 0.630 nan 8.360 nan 0.000 0.458 222 T N 3.372 117.990 114.554 0.108 0.000 2.779 222 T HA 0.325 4.675 4.350 -0.001 0.000 0.280 222 T C -0.266 174.441 174.700 0.013 0.000 0.987 222 T CA -0.819 61.325 62.100 0.072 0.000 0.966 222 T CB 0.918 69.823 68.868 0.062 0.000 0.933 222 T HN 0.234 nan 8.240 nan 0.000 0.442 223 L N 4.367 125.515 121.223 -0.126 0.000 2.326 223 L HA 0.663 5.002 4.340 -0.001 0.000 0.278 223 L C -0.899 175.923 176.870 -0.080 0.000 1.092 223 L CA -0.187 54.491 54.840 -0.270 0.000 0.810 223 L CB 0.735 42.243 42.059 -0.919 0.000 1.153 223 L HN 0.458 nan 8.230 nan 0.000 0.439 224 V N 5.891 125.809 119.914 0.006 0.000 2.409 224 V HA 0.522 4.641 4.120 -0.001 0.000 0.291 224 V C -0.371 175.807 176.094 0.139 0.000 1.020 224 V CA -0.617 61.756 62.300 0.121 0.000 0.848 224 V CB 1.670 33.581 31.823 0.147 0.000 0.990 224 V HN 0.605 nan 8.190 nan 0.000 0.430 225 V N 3.752 123.780 119.914 0.189 0.000 2.495 225 V HA 0.861 4.981 4.120 -0.001 0.000 0.298 225 V C 0.257 176.434 176.094 0.138 0.000 1.031 225 V CA -0.512 61.894 62.300 0.178 0.000 0.871 225 V CB 1.795 33.794 31.823 0.295 0.000 0.988 225 V HN 0.985 nan 8.190 nan 0.000 0.432 226 A N 3.434 126.318 122.820 0.106 0.000 2.342 226 A HA 0.787 5.107 4.320 -0.001 0.000 0.323 226 A C -0.387 177.212 177.584 0.025 0.000 1.125 226 A CA -0.646 51.440 52.037 0.082 0.000 0.785 226 A CB 1.008 20.051 19.000 0.071 0.000 1.221 226 A HN 0.886 nan 8.150 nan 0.000 0.463 227 D N 0.947 121.344 120.400 -0.005 0.000 2.506 227 D HA 0.088 4.727 4.640 -0.001 0.000 0.272 227 D C 0.345 176.642 176.300 -0.005 0.000 1.214 227 D CA 0.106 54.081 54.000 -0.042 0.000 1.067 227 D CB 0.340 41.085 40.800 -0.092 0.000 1.117 227 D HN 0.513 nan 8.370 nan 0.000 0.578 228 D N -0.230 120.159 120.400 -0.018 0.000 2.149 228 D HA -0.179 4.460 4.640 -0.001 0.000 0.201 228 D C 1.320 177.632 176.300 0.021 0.000 0.972 228 D CA 0.746 54.748 54.000 0.003 0.000 0.835 228 D CB -0.044 40.751 40.800 -0.008 0.000 0.966 228 D HN 0.295 nan 8.370 nan 0.000 0.476 229 K N 0.303 120.711 120.400 0.013 0.000 2.063 229 K HA -0.137 4.183 4.320 -0.001 0.000 0.208 229 K C 2.215 178.857 176.600 0.069 0.000 1.048 229 K CA 0.733 57.037 56.287 0.028 0.000 0.928 229 K CB -0.563 31.936 32.500 -0.001 0.000 0.713 229 K HN 0.182 nan 8.250 nan 0.000 0.442 230 M N 1.419 121.062 119.600 0.071 0.000 2.106 230 M HA -0.150 4.330 4.480 -0.001 0.000 0.259 230 M C 2.087 178.508 176.300 0.202 0.000 1.068 230 M CA 1.829 57.218 55.300 0.148 0.000 1.100 230 M CB -0.369 32.301 32.600 0.116 0.000 1.351 230 M HN 0.222 nan 8.290 nan 0.000 0.404 231 A N -1.100 121.790 122.820 0.116 0.000 2.016 231 A HA 0.267 4.587 4.320 -0.001 0.000 0.217 231 A C 2.243 179.871 177.584 0.074 0.000 1.162 231 A CA 1.304 53.398 52.037 0.096 0.000 0.662 231 A CB -1.034 18.001 19.000 0.058 0.000 0.812 231 A HN 0.569 nan 8.150 nan 0.000 0.450 232 A N -1.206 121.652 122.820 0.063 0.000 1.929 232 A HA 0.041 4.360 4.320 -0.001 0.000 0.216 232 A C 1.985 179.572 177.584 0.005 0.000 1.176 232 A CA 1.369 53.423 52.037 0.029 0.000 0.628 232 A CB -0.620 18.397 19.000 0.029 0.000 0.816 232 A HN 0.568 nan 8.150 nan 0.000 0.444 233 F N -0.346 119.532 119.950 -0.120 0.000 2.163 233 F HA -0.123 4.403 4.527 -0.001 0.000 0.297 233 F C 2.407 177.987 175.800 -0.367 0.000 1.094 233 F CA 1.977 59.814 58.000 -0.272 0.000 1.290 233 F CB 0.015 38.777 39.000 -0.396 0.000 1.017 233 F HN 0.346 nan 8.300 nan 0.000 0.483 234 H N -0.558 118.527 119.070 0.026 0.000 2.595 234 H HA 0.257 4.813 4.556 -0.001 0.000 0.265 234 H C 1.827 177.114 175.328 -0.068 0.000 0.953 234 H CA 0.697 56.706 56.048 -0.065 0.000 1.197 234 H CB -0.288 29.433 29.762 -0.068 0.000 1.438 234 H HN 0.417 nan 8.280 nan 0.000 0.531 235 G N 1.333 110.163 108.800 0.049 0.000 2.634 235 G HA2 -0.439 3.520 3.960 -0.001 0.000 0.309 235 G HA3 -0.439 3.520 3.960 -0.001 0.000 0.309 235 G C 1.497 176.425 174.900 0.047 0.000 1.265 235 G CA 1.535 46.648 45.100 0.023 0.000 0.998 235 G HN 0.511 nan 8.290 nan 0.000 0.551 236 A N -0.426 122.412 122.820 0.031 0.000 2.024 236 A HA 0.256 4.575 4.320 -0.001 0.000 0.220 236 A C 2.748 180.365 177.584 0.056 0.000 1.164 236 A CA 2.448 54.507 52.037 0.036 0.000 0.643 236 A CB -0.934 18.080 19.000 0.024 0.000 0.806 236 A HN 2.194 nan 8.150 nan 0.000 0.451 237 G N -0.824 108.022 108.800 0.075 0.000 2.776 237 G HA2 0.133 4.093 3.960 -0.001 0.000 0.209 237 G HA3 0.133 4.093 3.960 -0.001 0.000 0.209 237 G C 1.182 176.157 174.900 0.124 0.000 1.145 237 G CA 0.715 45.884 45.100 0.115 0.000 0.791 237 G HN 0.423 nan 8.290 nan 0.000 0.530 238 L N 0.870 122.146 121.223 0.088 0.000 1.961 238 L HA 0.081 4.420 4.340 -0.001 0.000 0.210 238 L C 2.631 179.513 176.870 0.020 0.000 1.072 238 L CA 2.380 57.237 54.840 0.028 0.000 0.749 238 L CB -0.722 41.366 42.059 0.049 0.000 0.889 238 L HN 0.191 nan 8.230 nan 0.000 0.432 239 K N -0.582 119.832 120.400 0.024 0.000 2.034 239 K HA -0.295 4.025 4.320 -0.001 0.000 0.214 239 K C 2.473 179.076 176.600 0.004 0.000 1.051 239 K CA 2.177 58.467 56.287 0.004 0.000 0.931 239 K CB -0.347 32.161 32.500 0.014 0.000 0.715 239 K HN 0.302 nan 8.250 nan 0.000 0.446 240 R N -0.466 120.061 120.500 0.046 0.000 2.127 240 R HA -0.203 4.137 4.340 -0.001 0.000 0.238 240 R C 2.297 178.658 176.300 0.103 0.000 1.134 240 R CA 1.733 57.868 56.100 0.058 0.000 0.975 240 R CB -0.355 29.991 30.300 0.078 0.000 0.865 240 R HN 0.420 nan 8.270 nan 0.000 0.447 241 Y N 0.841 121.130 120.300 -0.019 0.000 2.163 241 Y HA -0.174 4.376 4.550 -0.001 0.000 0.288 241 Y C 1.865 177.624 175.900 -0.235 0.000 1.136 241 Y CA 1.608 59.639 58.100 -0.114 0.000 1.147 241 Y CB -0.167 38.095 38.460 -0.329 0.000 0.987 241 Y HN -0.001 nan 8.280 nan 0.000 0.509 242 L N -0.670 120.361 121.223 -0.320 0.000 2.017 242 L HA -0.245 4.094 4.340 -0.001 0.000 0.208 242 L C 2.304 178.975 176.870 -0.330 0.000 1.073 242 L CA 0.842 55.401 54.840 -0.469 0.000 0.745 242 L CB -0.740 41.120 42.059 -0.332 0.000 0.894 242 L HN 0.264 nan 8.230 nan 0.000 0.432 243 L N -0.351 120.759 121.223 -0.188 0.000 2.127 243 L HA -0.206 4.133 4.340 -0.001 0.000 0.211 243 L C 2.597 179.376 176.870 -0.151 0.000 1.089 243 L CA 1.955 56.713 54.840 -0.138 0.000 0.757 243 L CB -1.187 40.810 42.059 -0.103 0.000 0.899 243 L HN 0.281 nan 8.230 nan 0.000 0.434 244 T N -1.978 112.478 114.554 -0.163 0.000 2.812 244 T HA -0.110 4.239 4.350 -0.001 0.000 0.264 244 T C 2.050 176.619 174.700 -0.219 0.000 1.042 244 T CA 1.222 63.242 62.100 -0.133 0.000 1.140 244 T CB -0.334 68.535 68.868 0.002 0.000 0.870 244 T HN 0.079 nan 8.240 nan 0.000 0.445 245 V N 1.770 121.451 119.914 -0.389 0.000 2.244 245 V HA -0.159 3.960 4.120 -0.001 0.000 0.244 245 V C 2.658 178.628 176.094 -0.207 0.000 1.042 245 V CA 1.421 63.489 62.300 -0.386 0.000 1.006 245 V CB -0.552 30.892 31.823 -0.633 0.000 0.641 245 V HN 0.370 nan 8.190 nan 0.000 0.446 246 M N 0.029 119.528 119.600 -0.168 0.000 2.106 246 M HA -0.180 4.300 4.480 -0.001 0.000 0.259 246 M C 2.390 178.669 176.300 -0.034 0.000 1.068 246 M CA 2.289 57.563 55.300 -0.043 0.000 1.100 246 M CB -1.745 30.841 32.600 -0.022 0.000 1.351 246 M HN 0.408 nan 8.290 nan 0.000 0.404 247 A N -0.159 122.619 122.820 -0.069 0.000 1.978 247 A HA -0.032 4.288 4.320 -0.001 0.000 0.220 247 A C 2.398 179.955 177.584 -0.045 0.000 1.170 247 A CA 2.189 54.197 52.037 -0.049 0.000 0.636 247 A CB -0.808 18.147 19.000 -0.076 0.000 0.810 247 A HN 0.515 nan 8.150 nan 0.000 0.448 248 A N -0.531 122.232 122.820 -0.095 0.000 1.930 248 A HA 0.344 4.663 4.320 -0.001 0.000 0.215 248 A C 2.459 179.961 177.584 -0.137 0.000 1.176 248 A CA 1.540 53.489 52.037 -0.148 0.000 0.632 248 A CB -0.856 17.992 19.000 -0.253 0.000 0.819 248 A HN 0.944 nan 8.150 nan 0.000 0.445 249 A N 0.288 123.071 122.820 -0.062 0.000 1.858 249 A HA 0.135 4.454 4.320 -0.001 0.000 0.216 249 A C 2.524 180.267 177.584 0.266 0.000 1.190 249 A CA 2.170 54.269 52.037 0.103 0.000 0.617 249 A CB -1.177 17.919 19.000 0.161 0.000 0.827 249 A HN 1.083 nan 8.150 nan 0.000 0.443 250 A N -0.367 122.557 122.820 0.173 0.000 1.917 250 A HA -0.257 4.063 4.320 -0.001 0.000 0.219 250 A C 2.156 179.879 177.584 0.232 0.000 1.182 250 A CA 2.217 54.369 52.037 0.192 0.000 0.633 250 A CB -0.513 18.547 19.000 0.100 0.000 0.819 250 A HN 0.544 nan 8.150 nan 0.000 0.448 251 K N -0.648 119.843 120.400 0.151 0.000 2.211 251 K HA -0.002 4.317 4.320 -0.001 0.000 0.203 251 K C 2.118 178.846 176.600 0.214 0.000 1.050 251 K CA 0.881 57.254 56.287 0.144 0.000 0.945 251 K CB -0.257 32.288 32.500 0.074 0.000 0.732 251 K HN 0.433 nan 8.250 nan 0.000 0.451 252 A N 0.403 123.360 122.820 0.229 0.000 1.873 252 A HA -0.115 4.204 4.320 -0.001 0.000 0.215 252 A C 1.743 179.624 177.584 0.495 0.000 1.186 252 A CA 1.134 53.319 52.037 0.246 0.000 0.616 252 A CB -0.680 18.373 19.000 0.087 0.000 0.823 252 A HN 0.327 nan 8.150 nan 0.000 0.442 253 F N -0.195 119.990 119.950 0.391 0.000 2.604 253 F HA 0.022 4.548 4.527 -0.001 0.000 0.298 253 F C 2.101 177.959 175.800 0.098 0.000 1.131 253 F CA 1.153 59.278 58.000 0.209 0.000 1.457 253 F CB 0.134 39.163 39.000 0.049 0.000 1.095 253 F HN 0.119 nan 8.300 nan 0.000 0.574 254 K N -1.130 119.443 120.400 0.288 0.000 2.393 254 K HA -0.043 4.277 4.320 -0.001 0.000 0.193 254 K C 0.595 177.290 176.600 0.157 0.000 1.026 254 K CA -0.019 56.369 56.287 0.169 0.000 1.064 254 K CB -0.034 32.547 32.500 0.134 0.000 0.833 254 K HN 0.131 nan 8.250 nan 0.000 0.521 255 H N 1.341 120.499 119.070 0.146 0.000 2.722 255 H HA 0.041 4.597 4.556 -0.001 0.000 0.328 255 H C -2.007 173.378 175.328 0.096 0.000 1.067 255 H CA -1.570 54.559 56.048 0.135 0.000 1.447 255 H CB 1.581 31.456 29.762 0.190 0.000 1.469 255 H HN -0.140 nan 8.280 nan 0.000 0.544 256 P HA -0.230 nan 4.420 nan 0.000 0.218 256 P C 1.551 178.893 177.300 0.071 0.000 1.147 256 P CA 2.065 65.108 63.100 -0.095 0.000 0.827 256 P CB 0.120 31.699 31.700 -0.203 0.000 0.778 257 S N -1.290 114.610 115.700 0.335 0.000 2.423 257 S HA -0.124 4.346 4.470 -0.001 0.000 0.231 257 S C 1.906 176.601 174.600 0.159 0.000 1.014 257 S CA 0.624 59.005 58.200 0.301 0.000 0.965 257 S CB -1.473 61.969 63.200 0.403 0.000 0.785 257 S HN 0.131 nan 8.310 nan 0.000 0.495 258 I N 0.783 121.406 120.570 0.088 0.000 2.756 258 I HA -0.030 4.139 4.170 -0.001 0.000 0.262 258 I C 1.042 177.060 176.117 -0.165 0.000 1.225 258 I CA 0.593 61.745 61.300 -0.246 0.000 1.472 258 I CB -0.071 37.555 38.000 -0.624 0.000 1.094 258 I HN 0.172 nan 8.210 nan 0.000 0.454 259 R N 0.497 120.956 120.500 -0.069 0.000 3.922 259 R HA -0.184 4.155 4.340 -0.001 0.000 0.447 259 R C -0.910 175.349 176.300 -0.069 0.000 1.035 259 R CA 0.829 56.897 56.100 -0.054 0.000 1.289 259 R CB -2.779 27.496 30.300 -0.042 0.000 1.906 259 R HN 0.461 nan 8.270 nan 0.000 0.540 260 N N 0.337 118.978 118.700 -0.099 0.000 2.287 260 N HA 0.308 5.047 4.740 -0.001 0.000 0.289 260 N C -2.845 172.606 175.510 -0.098 0.000 1.066 260 N CA -1.371 51.620 53.050 -0.098 0.000 0.841 260 N CB 1.872 40.287 38.487 -0.119 0.000 1.599 260 N HN -0.221 nan 8.380 nan 0.000 0.476 261 P HA 0.077 nan 4.420 nan 0.000 0.268 261 P C -0.958 176.249 177.300 -0.156 0.000 1.485 261 P CA 0.045 63.082 63.100 -0.105 0.000 1.102 261 P CB 0.137 31.773 31.700 -0.107 0.000 1.501 262 V N 2.679 122.520 119.914 -0.123 0.000 2.417 262 V HA 0.298 4.417 4.120 -0.001 0.000 0.291 262 V C 0.533 176.575 176.094 -0.087 0.000 1.024 262 V CA -0.332 61.881 62.300 -0.146 0.000 0.861 262 V CB 1.894 33.622 31.823 -0.158 0.000 0.985 262 V HN 0.304 nan 8.190 nan 0.000 0.436 263 S N 5.405 121.022 115.700 -0.139 0.000 2.498 263 S HA 0.532 5.002 4.470 -0.001 0.000 0.324 263 S C -0.266 174.368 174.600 0.057 0.000 1.071 263 S CA -0.434 57.769 58.200 0.006 0.000 1.113 263 S CB 0.529 63.790 63.200 0.102 0.000 0.976 263 S HN 0.542 nan 8.310 nan 0.000 0.462 264 L N 4.256 125.493 121.223 0.023 0.000 2.410 264 L HA 0.403 4.743 4.340 -0.001 0.000 0.273 264 L C -0.548 176.372 176.870 0.083 0.000 1.144 264 L CA -0.079 54.767 54.840 0.010 0.000 0.863 264 L CB 0.826 42.862 42.059 -0.039 0.000 1.140 264 L HN 0.311 nan 8.230 nan 0.000 0.463 265 V N 4.387 124.358 119.914 0.094 0.000 2.760 265 V HA 0.265 4.385 4.120 -0.001 0.000 0.309 265 V C -0.274 175.866 176.094 0.077 0.000 1.077 265 V CA -0.634 61.726 62.300 0.101 0.000 0.910 265 V CB 2.677 34.580 31.823 0.133 0.000 1.008 265 V HN 0.347 nan 8.190 nan 0.000 0.424 266 V N 3.985 123.936 119.914 0.061 0.000 2.353 266 V HA 0.168 4.287 4.120 -0.001 0.000 0.264 266 V C 1.353 177.477 176.094 0.050 0.000 1.049 266 V CA 0.677 63.007 62.300 0.050 0.000 0.896 266 V CB 0.961 32.804 31.823 0.033 0.000 1.025 266 V HN 1.077 nan 8.190 nan 0.000 0.475 267 T N 5.328 119.917 114.554 0.058 0.000 2.942 267 T HA 0.059 4.408 4.350 -0.001 0.000 0.265 267 T C 0.678 175.410 174.700 0.054 0.000 1.062 267 T CA 0.746 62.884 62.100 0.064 0.000 1.139 267 T CB 0.032 68.959 68.868 0.099 0.000 0.883 267 T HN 0.803 nan 8.240 nan 0.000 0.468 268 R N 0.644 121.166 120.500 0.036 0.000 2.647 268 R HA 0.490 4.830 4.340 -0.001 0.000 0.260 268 R C -1.690 174.612 176.300 0.004 0.000 1.154 268 R CA -1.031 55.085 56.100 0.025 0.000 1.029 268 R CB 0.162 30.486 30.300 0.040 0.000 1.262 268 R HN 0.210 nan 8.270 nan 0.000 0.437 269 L N 1.482 122.717 121.223 0.020 0.000 2.307 269 L HA 0.876 5.215 4.340 -0.001 0.000 0.284 269 L C -0.226 176.671 176.870 0.045 0.000 1.023 269 L CA -0.838 54.019 54.840 0.029 0.000 0.810 269 L CB 2.034 44.109 42.059 0.026 0.000 1.231 269 L HN 0.583 nan 8.230 nan 0.000 0.423 270 V N 2.025 121.981 119.914 0.070 0.000 2.769 270 V HA 0.716 4.835 4.120 -0.001 0.000 0.312 270 V C -0.331 175.822 176.094 0.098 0.000 1.058 270 V CA -0.648 61.709 62.300 0.095 0.000 0.952 270 V CB 1.769 33.674 31.823 0.137 0.000 1.019 270 V HN 0.833 nan 8.190 nan 0.000 0.445 271 I N 3.732 124.355 120.570 0.088 0.000 2.478 271 I HA 0.452 4.622 4.170 -0.001 0.000 0.287 271 I C -0.966 175.192 176.117 0.068 0.000 1.042 271 I CA -0.464 60.877 61.300 0.070 0.000 1.067 271 I CB 1.993 40.025 38.000 0.053 0.000 1.233 271 I HN 0.537 nan 8.210 nan 0.000 0.431 272 L N 5.948 127.202 121.223 0.052 0.000 2.272 272 L HA 0.686 5.025 4.340 -0.001 0.000 0.289 272 L C 0.732 177.617 176.870 0.024 0.000 1.032 272 L CA -0.437 54.426 54.840 0.038 0.000 0.810 272 L CB 1.274 43.332 42.059 -0.002 0.000 1.205 272 L HN 0.613 nan 8.230 nan 0.000 0.422 273 G N 0.475 109.292 108.800 0.029 0.000 2.535 273 G HA2 0.332 4.291 3.960 -0.001 0.000 0.303 273 G HA3 0.332 4.291 3.960 -0.001 0.000 0.303 273 G C 0.702 175.609 174.900 0.012 0.000 1.237 273 G CA -0.102 45.010 45.100 0.020 0.000 0.986 273 G HN 0.666 nan 8.290 nan 0.000 0.494 274 S N -1.566 114.139 115.700 0.008 0.000 2.650 274 S HA 0.118 4.588 4.470 -0.001 0.000 0.219 274 S C 1.654 176.261 174.600 0.012 0.000 0.960 274 S CA 0.458 58.660 58.200 0.003 0.000 0.925 274 S CB 0.396 63.596 63.200 -0.001 0.000 0.775 274 S HN 0.834 nan 8.310 nan 0.000 0.525 275 G N 0.310 109.122 108.800 0.020 0.000 3.314 275 G HA2 0.422 4.381 3.960 -0.001 0.000 0.238 275 G HA3 0.422 4.381 3.960 -0.001 0.000 0.238 275 G C -0.209 174.714 174.900 0.038 0.000 1.184 275 G CA -0.374 44.742 45.100 0.026 0.000 0.806 275 G HN 0.451 nan 8.290 nan 0.000 0.536 276 E N -0.278 119.945 120.200 0.039 0.000 2.340 276 E HA 0.473 4.822 4.350 -0.001 0.000 0.273 276 E C -1.255 175.373 176.600 0.046 0.000 0.891 276 E CA -0.618 55.819 56.400 0.061 0.000 0.757 276 E CB 1.759 31.505 29.700 0.076 0.000 1.231 276 E HN 0.030 nan 8.360 nan 0.000 0.439 277 E N 0.874 121.121 120.200 0.079 0.000 2.028 277 E HA 0.450 4.800 4.350 -0.001 0.000 0.266 277 E C 0.193 176.804 176.600 0.019 0.000 0.962 277 E CA -0.331 56.099 56.400 0.050 0.000 0.784 277 E CB 1.129 30.879 29.700 0.084 0.000 1.114 277 E HN 0.549 nan 8.360 nan 0.000 0.414 278 G N 3.141 111.830 108.800 -0.184 0.000 2.494 278 G HA2 0.351 4.310 3.960 -0.001 0.000 0.270 278 G HA3 0.351 4.310 3.960 -0.001 0.000 0.270 278 G C -2.081 172.327 174.900 -0.820 0.000 1.423 278 G CA -1.001 43.714 45.100 -0.642 0.000 1.055 278 G HN 0.315 nan 8.290 nan 0.000 0.536 279 P HA 0.121 nan 4.420 nan 0.000 0.276 279 P C -0.699 176.465 177.300 -0.225 0.000 1.244 279 P CA -0.454 62.344 63.100 -0.503 0.000 0.801 279 P CB 0.861 32.424 31.700 -0.230 0.000 1.006 280 Q N 1.348 121.093 119.800 -0.091 0.000 2.325 280 Q HA 0.154 4.494 4.340 -0.001 0.000 0.256 280 Q C -0.644 175.329 176.000 -0.045 0.000 1.142 280 Q CA 0.019 55.791 55.803 -0.053 0.000 0.902 280 Q CB -0.135 28.596 28.738 -0.011 0.000 1.350 280 Q HN 0.196 nan 8.270 nan 0.000 0.449 281 V N 2.918 122.790 119.914 -0.069 0.000 2.498 281 V HA 0.583 4.703 4.120 -0.001 0.000 0.279 281 V C 0.853 176.920 176.094 -0.045 0.000 1.048 281 V CA 0.507 62.767 62.300 -0.066 0.000 0.967 281 V CB 0.728 32.495 31.823 -0.092 0.000 0.988 281 V HN 0.993 nan 8.190 nan 0.000 0.473 282 G N 6.609 115.387 108.800 -0.037 0.000 2.828 282 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.463 282 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.463 282 G C -1.577 173.314 174.900 -0.015 0.000 1.394 282 G CA -0.115 44.969 45.100 -0.026 0.000 0.862 282 G HN 0.580 nan 8.290 nan 0.000 0.540 283 P HA 0.037 nan 4.420 nan 0.000 0.215 283 P C 1.291 178.582 177.300 -0.015 0.000 1.157 283 P CA 1.825 64.918 63.100 -0.013 0.000 0.859 283 P CB -0.193 31.503 31.700 -0.008 0.000 0.786 284 S N -1.167 114.526 115.700 -0.010 0.000 2.693 284 S HA 0.606 5.075 4.470 -0.001 0.000 0.276 284 S C 1.415 176.007 174.600 -0.013 0.000 1.192 284 S CA -0.171 58.022 58.200 -0.011 0.000 0.994 284 S CB 1.202 64.398 63.200 -0.006 0.000 1.012 284 S HN 0.135 nan 8.310 nan 0.000 0.550 285 A N 0.827 123.639 122.820 -0.015 0.000 1.929 285 A HA 0.302 4.622 4.320 -0.001 0.000 0.216 285 A C 2.205 179.784 177.584 -0.008 0.000 1.176 285 A CA 1.313 53.339 52.037 -0.018 0.000 0.628 285 A CB -1.433 17.554 19.000 -0.021 0.000 0.816 285 A HN 1.251 nan 8.150 nan 0.000 0.444 286 A N -1.065 121.754 122.820 -0.002 0.000 2.016 286 A HA -0.005 4.314 4.320 -0.001 0.000 0.217 286 A C 2.062 179.657 177.584 0.017 0.000 1.162 286 A CA 1.684 53.725 52.037 0.007 0.000 0.662 286 A CB -0.316 18.686 19.000 0.003 0.000 0.812 286 A HN 0.494 nan 8.150 nan 0.000 0.450 287 Q N 0.283 120.090 119.800 0.013 0.000 2.119 287 Q HA -0.110 4.230 4.340 -0.001 0.000 0.201 287 Q C 1.827 177.844 176.000 0.029 0.000 0.972 287 Q CA 2.595 58.409 55.803 0.018 0.000 0.847 287 Q CB -0.853 27.891 28.738 0.009 0.000 0.903 287 Q HN 0.552 nan 8.270 nan 0.000 0.433 288 T N 0.794 115.360 114.554 0.020 0.000 2.904 288 T HA -0.089 4.260 4.350 -0.001 0.000 0.267 288 T C 1.559 176.309 174.700 0.085 0.000 1.059 288 T CA 0.990 63.106 62.100 0.027 0.000 1.137 288 T CB -0.278 68.578 68.868 -0.020 0.000 0.879 288 T HN 0.218 nan 8.240 nan 0.000 0.467 289 L N 1.253 122.522 121.223 0.076 0.000 2.056 289 L HA 0.029 4.369 4.340 -0.001 0.000 0.207 289 L C 2.377 179.333 176.870 0.144 0.000 1.078 289 L CA 1.648 56.562 54.840 0.123 0.000 0.749 289 L CB -0.438 41.665 42.059 0.073 0.000 0.901 289 L HN -0.058 nan 8.230 nan 0.000 0.433 290 R N -0.686 119.870 120.500 0.094 0.000 2.075 290 R HA -0.064 4.275 4.340 -0.001 0.000 0.232 290 R C 2.547 178.909 176.300 0.103 0.000 1.126 290 R CA 1.336 57.485 56.100 0.081 0.000 0.963 290 R CB -1.581 28.751 30.300 0.053 0.000 0.858 290 R HN 0.540 nan 8.270 nan 0.000 0.435 291 S N 0.553 116.321 115.700 0.113 0.000 2.370 291 S HA -0.167 4.302 4.470 -0.001 0.000 0.226 291 S C 1.820 176.552 174.600 0.219 0.000 1.033 291 S CA 1.177 59.456 58.200 0.132 0.000 1.011 291 S CB -0.320 62.935 63.200 0.092 0.000 0.852 291 S HN 0.337 nan 8.310 nan 0.000 0.457 292 F N 1.286 121.287 119.950 0.085 0.000 2.186 292 F HA 0.029 4.555 4.527 -0.001 0.000 0.299 292 F C 2.568 178.498 175.800 0.217 0.000 1.090 292 F CA 0.928 59.018 58.000 0.150 0.000 1.307 292 F CB -1.108 37.935 39.000 0.072 0.000 1.019 292 F HN 0.378 nan 8.300 nan 0.000 0.489 293 c N 0.221 118.847 118.600 0.042 0.000 2.440 293 c HA 0.025 4.594 4.570 -0.001 0.000 0.278 293 c C 3.101 177.150 174.090 -0.069 0.000 1.295 293 c CA 1.272 57.554 56.329 -0.078 0.000 1.738 293 c CB -1.715 40.810 42.510 0.026 0.000 1.987 293 c HN 0.599 nan 8.230 nan 0.000 0.492 294 A N -1.472 121.359 122.820 0.018 0.000 1.929 294 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 294 A C 1.921 179.526 177.584 0.035 0.000 1.176 294 A CA 1.349 53.402 52.037 0.027 0.000 0.628 294 A CB -0.998 18.039 19.000 0.062 0.000 0.816 294 A HN 0.807 nan 8.150 nan 0.000 0.444 295 W N 0.930 122.175 121.300 -0.091 0.000 2.355 295 W HA -0.222 4.437 4.660 -0.001 0.000 0.309 295 W C 2.422 178.862 176.519 -0.132 0.000 1.206 295 W CA 2.144 59.445 57.345 -0.074 0.000 1.284 295 W CB -0.202 29.254 29.460 -0.007 0.000 1.145 295 W HN 0.491 nan 8.180 nan 0.000 0.502 296 Q N 1.091 120.737 119.800 -0.256 0.000 2.096 296 Q HA -0.290 4.049 4.340 -0.001 0.000 0.208 296 Q C 2.103 177.960 176.000 -0.239 0.000 0.993 296 Q CA 2.458 58.017 55.803 -0.406 0.000 0.862 296 Q CB -0.742 27.675 28.738 -0.535 0.000 0.915 296 Q HN 0.403 nan 8.270 nan 0.000 0.416 297 R N -0.457 119.933 120.500 -0.183 0.000 2.113 297 R HA -0.166 4.174 4.340 -0.001 0.000 0.244 297 R C 2.377 178.570 176.300 -0.179 0.000 1.142 297 R CA 1.364 57.377 56.100 -0.145 0.000 0.953 297 R CB -0.943 29.291 30.300 -0.110 0.000 0.860 297 R HN 0.488 nan 8.270 nan 0.000 0.438 298 G N 0.405 109.057 108.800 -0.247 0.000 2.653 298 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.212 298 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.212 298 G C 1.056 175.804 174.900 -0.253 0.000 1.138 298 G CA 0.303 45.255 45.100 -0.246 0.000 0.782 298 G HN 0.100 nan 8.290 nan 0.000 0.535 299 L N -0.609 120.469 121.223 -0.241 0.000 2.556 299 L HA 0.336 4.675 4.340 -0.001 0.000 0.226 299 L C 1.080 177.970 176.870 0.034 0.000 1.089 299 L CA -0.055 54.724 54.840 -0.102 0.000 0.864 299 L CB -0.026 41.960 42.059 -0.122 0.000 1.067 299 L HN 0.009 nan 8.230 nan 0.000 0.477 300 N N -0.497 118.125 118.700 -0.129 0.000 2.379 300 N HA 0.332 5.071 4.740 -0.001 0.000 0.260 300 N C -0.034 175.343 175.510 -0.221 0.000 1.254 300 N CA 0.259 53.033 53.050 -0.459 0.000 0.958 300 N CB 0.886 38.904 38.487 -0.781 0.000 1.208 300 N HN 0.120 nan 8.380 nan 0.000 0.532 301 T N -2.799 111.662 114.554 -0.156 0.000 2.916 301 T HA 0.511 4.861 4.350 -0.001 0.000 0.292 301 T C -2.021 172.717 174.700 0.064 0.000 1.055 301 T CA -1.510 60.584 62.100 -0.011 0.000 1.009 301 T CB 1.826 70.701 68.868 0.013 0.000 1.118 301 T HN 0.177 nan 8.240 nan 0.000 0.497 302 P HA -0.009 nan 4.420 nan 0.000 0.213 302 P C 0.126 177.342 177.300 -0.141 0.000 1.170 302 P CA 1.171 64.243 63.100 -0.048 0.000 0.898 302 P CB 0.100 31.770 31.700 -0.050 0.000 0.787 303 E N -0.219 119.879 120.200 -0.170 0.000 2.231 303 E HA 0.046 4.396 4.350 -0.001 0.000 0.277 303 E C 0.218 176.557 176.600 -0.435 0.000 0.999 303 E CA -0.333 55.913 56.400 -0.256 0.000 0.827 303 E CB 0.704 30.320 29.700 -0.141 0.000 1.101 303 E HN 0.028 nan 8.360 nan 0.000 0.393 304 D N 1.230 121.299 120.400 -0.551 0.000 2.378 304 D HA -0.098 4.541 4.640 -0.001 0.000 0.222 304 D C 1.148 177.353 176.300 -0.157 0.000 0.980 304 D CA 0.581 54.286 54.000 -0.491 0.000 0.907 304 D CB 0.218 40.823 40.800 -0.325 0.000 0.899 304 D HN 0.333 nan 8.370 nan 0.000 0.527 305 S N -1.387 114.237 115.700 -0.126 0.000 2.605 305 S HA 0.024 4.493 4.470 -0.001 0.000 0.217 305 S C 0.542 175.120 174.600 -0.036 0.000 0.958 305 S CA -0.611 57.553 58.200 -0.060 0.000 0.919 305 S CB 0.317 63.484 63.200 -0.056 0.000 0.780 305 S HN 0.045 nan 8.310 nan 0.000 0.507 306 D N 2.264 122.646 120.400 -0.029 0.000 2.225 306 D HA 0.298 4.937 4.640 -0.001 0.000 0.248 306 D C -1.926 174.399 176.300 0.042 0.000 1.096 306 D CA -2.039 51.965 54.000 0.006 0.000 0.863 306 D CB 2.042 42.847 40.800 0.010 0.000 1.156 306 D HN -0.022 nan 8.370 nan 0.000 0.450 307 P HA -0.056 nan 4.420 nan 0.000 0.220 307 P C 0.487 177.834 177.300 0.078 0.000 1.148 307 P CA 0.664 63.793 63.100 0.048 0.000 0.803 307 P CB 0.391 32.109 31.700 0.031 0.000 0.782 308 D N -2.357 118.088 120.400 0.074 0.000 2.371 308 D HA -0.092 4.548 4.640 -0.001 0.000 0.221 308 D C 0.534 176.890 176.300 0.094 0.000 0.986 308 D CA 0.714 54.771 54.000 0.095 0.000 0.899 308 D CB -0.765 40.073 40.800 0.064 0.000 0.902 308 D HN 0.328 nan 8.370 nan 0.000 0.530 309 H N -0.034 119.015 119.070 -0.036 0.000 2.646 309 H HA 0.258 4.814 4.556 -0.001 0.000 0.325 309 H C -0.499 174.791 175.328 -0.063 0.000 1.075 309 H CA -0.471 55.474 56.048 -0.171 0.000 1.421 309 H CB 0.046 29.714 29.762 -0.156 0.000 1.461 309 H HN -0.194 nan 8.280 nan 0.000 0.525 310 F N 2.053 121.737 119.950 -0.443 0.000 2.538 310 F HA 0.379 4.905 4.527 -0.001 0.000 0.325 310 F C 0.400 176.022 175.800 -0.296 0.000 1.066 310 F CA -1.102 56.755 58.000 -0.239 0.000 0.946 310 F CB 1.119 40.033 39.000 -0.143 0.000 1.199 310 F HN 0.380 nan 8.300 nan 0.000 0.473 311 D N -0.123 120.340 120.400 0.105 0.000 2.144 311 D HA 0.008 4.647 4.640 -0.001 0.000 0.207 311 D C 0.581 176.938 176.300 0.093 0.000 0.970 311 D CA 1.435 55.476 54.000 0.068 0.000 0.853 311 D CB 0.201 41.054 40.800 0.089 0.000 1.007 311 D HN 0.574 nan 8.370 nan 0.000 0.469 312 T N -0.867 113.777 114.554 0.150 0.000 2.916 312 T HA 0.673 5.022 4.350 -0.001 0.000 0.292 312 T C -1.685 173.104 174.700 0.149 0.000 1.064 312 T CA -0.687 61.489 62.100 0.126 0.000 1.011 312 T CB 1.851 70.748 68.868 0.049 0.000 1.152 312 T HN 0.027 nan 8.240 nan 0.000 0.510 313 A N 2.835 125.725 122.820 0.116 0.000 2.449 313 A HA 0.835 5.154 4.320 -0.001 0.000 0.302 313 A C -1.267 176.460 177.584 0.239 0.000 1.048 313 A CA -0.665 51.420 52.037 0.081 0.000 0.708 313 A CB 0.997 19.981 19.000 -0.026 0.000 1.274 313 A HN 0.789 nan 8.150 nan 0.000 0.410 314 I N 2.127 122.821 120.570 0.207 0.000 2.545 314 I HA 0.371 4.540 4.170 -0.001 0.000 0.292 314 I C -1.150 174.866 176.117 -0.168 0.000 1.040 314 I CA -0.858 60.458 61.300 0.026 0.000 1.068 314 I CB 1.968 39.897 38.000 -0.118 0.000 1.251 314 I HN 0.569 nan 8.210 nan 0.000 0.424 315 L N 6.464 127.309 121.223 -0.630 0.000 2.295 315 L HA 0.579 4.918 4.340 -0.001 0.000 0.285 315 L C -1.357 175.153 176.870 -0.600 0.000 1.035 315 L CA 0.129 54.503 54.840 -0.777 0.000 0.806 315 L CB 0.904 42.159 42.059 -1.341 0.000 1.214 315 L HN 0.254 nan 8.230 nan 0.000 0.426 316 F N 2.997 122.820 119.950 -0.211 0.000 2.469 316 F HA 0.666 5.192 4.527 -0.001 0.000 0.332 316 F C 0.551 176.275 175.800 -0.128 0.000 1.103 316 F CA -0.340 57.584 58.000 -0.127 0.000 0.979 316 F CB 2.155 41.119 39.000 -0.060 0.000 1.137 316 F HN 0.487 nan 8.300 nan 0.000 0.463 317 T N 2.094 116.672 114.554 0.041 0.000 2.903 317 T HA 0.406 4.755 4.350 -0.001 0.000 0.299 317 T C 0.409 175.095 174.700 -0.023 0.000 1.093 317 T CA -0.726 61.367 62.100 -0.013 0.000 1.002 317 T CB 1.305 70.124 68.868 -0.081 0.000 1.127 317 T HN 0.569 nan 8.240 nan 0.000 0.488 318 R N 1.480 121.949 120.500 -0.053 0.000 2.362 318 R HA 0.180 4.519 4.340 -0.001 0.000 0.227 318 R C 0.361 176.599 176.300 -0.103 0.000 0.905 318 R CA -0.187 55.839 56.100 -0.124 0.000 1.067 318 R CB -0.203 29.983 30.300 -0.190 0.000 1.078 318 R HN 0.567 nan 8.270 nan 0.000 0.516 319 Q N 1.894 121.651 119.800 -0.072 0.000 2.300 319 Q HA -0.062 4.277 4.340 -0.001 0.000 0.280 319 Q C -0.659 175.302 176.000 -0.066 0.000 1.033 319 Q CA 0.377 56.144 55.803 -0.061 0.000 0.903 319 Q CB 0.566 29.270 28.738 -0.056 0.000 1.195 319 Q HN -0.129 nan 8.270 nan 0.000 0.386 320 D N 4.030 124.396 120.400 -0.057 0.000 2.374 320 D HA 0.080 4.720 4.640 -0.001 0.000 0.240 320 D C 0.080 176.354 176.300 -0.042 0.000 1.229 320 D CA 0.229 54.197 54.000 -0.053 0.000 0.895 320 D CB 0.342 41.116 40.800 -0.044 0.000 1.046 320 D HN 0.691 nan 8.370 nan 0.000 0.498 321 L N 2.117 123.313 121.223 -0.045 0.000 2.253 321 L HA 0.040 4.379 4.340 -0.001 0.000 0.205 321 L C 2.038 178.889 176.870 -0.032 0.000 1.078 321 L CA 0.186 55.004 54.840 -0.038 0.000 0.805 321 L CB 0.053 42.086 42.059 -0.044 0.000 0.963 321 L HN 0.438 nan 8.230 nan 0.000 0.459 322 c N 0.498 119.076 118.600 -0.036 0.000 2.573 322 c HA 0.163 4.732 4.570 -0.001 0.000 0.273 322 c C 2.274 176.349 174.090 -0.026 0.000 1.346 322 c CA 0.449 56.760 56.329 -0.031 0.000 1.702 322 c CB -1.568 40.920 42.510 -0.037 0.000 1.751 322 c HN 0.645 nan 8.230 nan 0.000 0.583 323 G N -0.159 108.626 108.800 -0.024 0.000 2.709 323 G HA2 0.141 4.101 3.960 -0.001 0.000 0.208 323 G HA3 0.141 4.101 3.960 -0.001 0.000 0.208 323 G C 1.354 176.246 174.900 -0.013 0.000 1.129 323 G CA 0.557 45.647 45.100 -0.017 0.000 0.793 323 G HN 0.364 nan 8.290 nan 0.000 0.524 324 V N 1.045 120.950 119.914 -0.015 0.000 2.436 324 V HA 0.142 4.261 4.120 -0.001 0.000 0.240 324 V C 1.570 177.658 176.094 -0.011 0.000 1.040 324 V CA 1.451 63.744 62.300 -0.012 0.000 1.052 324 V CB 0.259 32.075 31.823 -0.013 0.000 0.707 324 V HN 0.444 nan 8.190 nan 0.000 0.469 325 S N -0.076 115.616 115.700 -0.013 0.000 2.704 325 S HA 0.459 4.928 4.470 -0.001 0.000 0.305 325 S C -0.030 174.562 174.600 -0.012 0.000 1.107 325 S CA -0.061 58.133 58.200 -0.011 0.000 0.993 325 S CB 1.512 64.706 63.200 -0.011 0.000 1.110 325 S HN 0.505 nan 8.310 nan 0.000 0.534 326 T N -0.576 113.973 114.554 -0.009 0.000 2.901 326 T HA 0.512 4.861 4.350 -0.001 0.000 0.301 326 T C 0.624 175.318 174.700 -0.010 0.000 1.012 326 T CA -0.482 61.613 62.100 -0.008 0.000 1.135 326 T CB -0.946 67.920 68.868 -0.003 0.000 0.936 326 T HN 1.342 nan 8.240 nan 0.000 0.539 327 c N 1.613 120.206 118.600 -0.012 0.000 3.259 327 c HA 0.696 5.265 4.570 -0.001 0.000 0.328 327 c C 1.126 175.214 174.090 -0.003 0.000 1.425 327 c CA -0.609 55.713 56.329 -0.011 0.000 1.465 327 c CB 1.303 43.799 42.510 -0.022 0.000 1.890 327 c HN 0.873 nan 8.230 nan 0.000 0.450 328 D N 0.077 120.482 120.400 0.008 0.000 2.154 328 D HA 0.092 4.731 4.640 -0.001 0.000 0.211 328 D C 1.692 177.979 176.300 -0.021 0.000 0.977 328 D CA 2.142 56.171 54.000 0.048 0.000 0.869 328 D CB 0.254 41.114 40.800 0.100 0.000 1.022 328 D HN 0.753 nan 8.370 nan 0.000 0.461 329 T N -1.210 113.293 114.554 -0.084 0.000 3.447 329 T HA 0.338 4.688 4.350 -0.001 0.000 0.218 329 T C 0.879 175.520 174.700 -0.098 0.000 0.972 329 T CA -0.198 61.793 62.100 -0.183 0.000 1.264 329 T CB 0.417 69.057 68.868 -0.379 0.000 1.284 329 T HN -0.042 nan 8.240 nan 0.000 0.361 330 L N 0.935 122.116 121.223 -0.069 0.000 3.358 330 L HA 0.541 4.880 4.340 -0.001 0.000 0.301 330 L C 0.490 177.338 176.870 -0.038 0.000 1.276 330 L CA -0.421 54.391 54.840 -0.046 0.000 1.028 330 L CB 0.980 43.016 42.059 -0.038 0.000 1.421 330 L HN 0.401 nan 8.230 nan 0.000 0.604 331 G N -0.104 108.682 108.800 -0.024 0.000 2.911 331 G HA2 0.707 4.666 3.960 -0.001 0.000 0.299 331 G HA3 0.707 4.666 3.960 -0.001 0.000 0.299 331 G C -1.666 173.240 174.900 0.011 0.000 1.283 331 G CA -0.455 44.635 45.100 -0.017 0.000 0.805 331 G HN -0.127 nan 8.290 nan 0.000 0.548 332 M N -0.674 118.938 119.600 0.020 0.000 2.346 332 M HA 0.685 5.165 4.480 -0.001 0.000 0.287 332 M C -1.449 174.867 176.300 0.025 0.000 1.100 332 M CA -0.081 55.228 55.300 0.015 0.000 0.950 332 M CB 1.705 34.302 32.600 -0.005 0.000 1.815 332 M HN 1.764 nan 8.290 nan 0.000 0.497 333 A N 2.451 125.272 122.820 0.002 0.000 2.612 333 A HA 0.755 5.075 4.320 -0.001 0.000 0.293 333 A C -1.809 175.750 177.584 -0.041 0.000 1.075 333 A CA -0.845 51.202 52.037 0.017 0.000 0.680 333 A CB 1.277 20.327 19.000 0.084 0.000 1.279 333 A HN 0.711 nan 8.150 nan 0.000 0.411 334 D N 0.381 120.773 120.400 -0.012 0.000 2.312 334 D HA 0.448 5.088 4.640 -0.001 0.000 0.248 334 D C -0.201 176.078 176.300 -0.034 0.000 1.086 334 D CA 0.116 54.097 54.000 -0.032 0.000 0.948 334 D CB 1.730 42.527 40.800 -0.007 0.000 1.162 334 D HN 0.227 nan 8.370 nan 0.000 0.446 335 V N 0.408 120.291 119.914 -0.051 0.000 2.407 335 V HA 0.485 4.605 4.120 -0.001 0.000 0.278 335 V C 0.942 176.988 176.094 -0.081 0.000 1.037 335 V CA -0.407 61.860 62.300 -0.056 0.000 0.900 335 V CB 0.800 32.591 31.823 -0.054 0.000 0.983 335 V HN 0.846 nan 8.190 nan 0.000 0.459 336 G N 3.948 112.636 108.800 -0.186 0.000 2.385 336 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.294 336 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.294 336 G C 0.311 175.259 174.900 0.080 0.000 1.070 336 G CA 0.390 45.354 45.100 -0.228 0.000 1.172 336 G HN 1.339 nan 8.290 nan 0.000 0.516 337 T N -3.869 110.715 114.554 0.049 0.000 3.087 337 T HA 0.304 4.653 4.350 -0.001 0.000 0.283 337 T C 2.138 176.873 174.700 0.059 0.000 0.956 337 T CA 1.120 63.269 62.100 0.082 0.000 0.894 337 T CB 0.321 69.204 68.868 0.026 0.000 1.160 337 T HN 0.872 nan 8.240 nan 0.000 0.532 338 V N 1.176 121.095 119.914 0.007 0.000 2.277 338 V HA -0.236 3.883 4.120 -0.001 0.000 0.253 338 V C 2.326 178.390 176.094 -0.051 0.000 1.067 338 V CA 1.867 64.078 62.300 -0.147 0.000 1.047 338 V CB -1.295 30.286 31.823 -0.402 0.000 0.649 338 V HN 0.729 nan 8.190 nan 0.000 0.447 339 c N -0.040 118.563 118.600 0.004 0.000 2.668 339 c HA 0.308 4.878 4.570 -0.001 0.000 0.301 339 c C 0.730 174.842 174.090 0.036 0.000 1.351 339 c CA -0.784 55.514 56.329 -0.051 0.000 1.757 339 c CB -1.328 41.031 42.510 -0.252 0.000 2.179 339 c HN 0.515 nan 8.230 nan 0.000 0.586 340 D N 1.606 122.046 120.400 0.067 0.000 2.428 340 D HA 0.202 4.841 4.640 -0.001 0.000 0.221 340 D C -1.681 174.639 176.300 0.032 0.000 1.123 340 D CA -1.753 52.288 54.000 0.069 0.000 0.869 340 D CB 1.410 42.258 40.800 0.081 0.000 1.032 340 D HN 0.079 nan 8.370 nan 0.000 0.506 341 P HA -0.058 nan 4.420 nan 0.000 0.223 341 P C 0.624 177.904 177.300 -0.033 0.000 1.144 341 P CA 0.739 63.823 63.100 -0.027 0.000 0.783 341 P CB 0.356 32.044 31.700 -0.019 0.000 0.771 342 A N -1.257 121.557 122.820 -0.009 0.000 2.267 342 A HA 0.151 4.470 4.320 -0.001 0.000 0.213 342 A C 1.809 179.392 177.584 -0.001 0.000 1.192 342 A CA 0.397 52.427 52.037 -0.012 0.000 0.851 342 A CB -0.216 18.782 19.000 -0.004 0.000 0.881 342 A HN 0.041 nan 8.150 nan 0.000 0.494 343 R N -1.282 119.225 120.500 0.011 0.000 2.538 343 R HA 0.169 4.508 4.340 -0.001 0.000 0.372 343 R C 0.194 176.508 176.300 0.024 0.000 0.950 343 R CA 0.143 56.255 56.100 0.020 0.000 1.168 343 R CB 0.567 30.883 30.300 0.028 0.000 1.542 343 R HN 0.214 nan 8.270 nan 0.000 0.536 344 S N 1.029 116.742 115.700 0.022 0.000 4.120 344 S HA 0.226 4.696 4.470 -0.001 0.000 0.196 344 S C -0.383 174.250 174.600 0.055 0.000 1.447 344 S CA -0.346 57.870 58.200 0.026 0.000 0.939 344 S CB -0.486 62.726 63.200 0.020 0.000 1.496 344 S HN 0.255 nan 8.310 nan 0.000 0.460 345 c N 2.398 121.039 118.600 0.070 0.000 2.561 345 c HA 0.974 5.543 4.570 -0.001 0.000 0.319 345 c C 0.490 174.662 174.090 0.138 0.000 1.198 345 c CA -0.723 55.691 56.329 0.140 0.000 1.665 345 c CB 0.913 43.518 42.510 0.158 0.000 2.258 345 c HN 0.792 nan 8.230 nan 0.000 0.493 346 A N 2.003 124.923 122.820 0.167 0.000 2.532 346 A HA 0.981 5.300 4.320 -0.001 0.000 0.290 346 A C -1.415 176.161 177.584 -0.015 0.000 1.143 346 A CA -0.441 51.641 52.037 0.076 0.000 0.728 346 A CB 0.994 20.022 19.000 0.047 0.000 1.317 346 A HN 0.785 nan 8.150 nan 0.000 0.414 347 I N 0.182 120.698 120.570 -0.091 0.000 2.722 347 I HA 0.522 4.691 4.170 -0.001 0.000 0.295 347 I C -1.341 174.640 176.117 -0.226 0.000 1.161 347 I CA -0.800 60.371 61.300 -0.215 0.000 1.032 347 I CB 2.482 40.396 38.000 -0.143 0.000 1.244 347 I HN 0.371 nan 8.210 nan 0.000 0.421 348 V N 4.749 124.460 119.914 -0.338 0.000 2.638 348 V HA 0.296 4.415 4.120 -0.001 0.000 0.306 348 V C -0.350 175.669 176.094 -0.126 0.000 1.052 348 V CA -0.704 61.450 62.300 -0.243 0.000 0.885 348 V CB 1.977 33.562 31.823 -0.398 0.000 0.999 348 V HN 0.710 nan 8.190 nan 0.000 0.424 349 E N 2.780 122.943 120.200 -0.061 0.000 2.223 349 E HA 0.223 4.572 4.350 -0.001 0.000 0.282 349 E C -0.839 175.768 176.600 0.011 0.000 1.046 349 E CA -0.478 55.899 56.400 -0.038 0.000 0.857 349 E CB 0.901 30.567 29.700 -0.057 0.000 1.055 349 E HN 0.748 nan 8.360 nan 0.000 0.409 350 D N 3.206 123.628 120.400 0.036 0.000 2.304 350 D HA 0.036 4.675 4.640 -0.001 0.000 0.250 350 D C -0.406 175.839 176.300 -0.091 0.000 1.107 350 D CA -0.137 53.902 54.000 0.065 0.000 0.885 350 D CB 0.863 41.745 40.800 0.136 0.000 1.192 350 D HN 0.516 nan 8.370 nan 0.000 0.436 351 D N 2.410 122.762 120.400 -0.081 0.000 2.672 351 D HA 0.306 4.945 4.640 -0.001 0.000 0.287 351 D C 0.504 176.703 176.300 -0.168 0.000 1.559 351 D CA -0.142 53.742 54.000 -0.193 0.000 0.796 351 D CB -0.150 40.548 40.800 -0.169 0.000 1.181 351 D HN 0.613 nan 8.370 nan 0.000 0.458 352 G N 0.221 108.997 108.800 -0.040 0.000 2.353 352 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.615 352 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.615 352 G C 0.033 175.004 174.900 0.119 0.000 1.280 352 G CA -0.395 44.729 45.100 0.039 0.000 1.000 352 G HN 0.029 nan 8.290 nan 0.000 0.516 353 L N 0.480 121.751 121.223 0.080 0.000 2.189 353 L HA -0.075 4.264 4.340 -0.001 0.000 0.214 353 L C 3.005 179.887 176.870 0.021 0.000 1.097 353 L CA 2.718 57.553 54.840 -0.009 0.000 0.764 353 L CB -1.108 40.954 42.059 0.004 0.000 0.900 353 L HN 0.726 nan 8.230 nan 0.000 0.436 354 Q N -0.963 118.896 119.800 0.098 0.000 2.308 354 Q HA -0.197 4.142 4.340 -0.001 0.000 0.209 354 Q C 2.176 178.278 176.000 0.169 0.000 0.985 354 Q CA 1.550 57.469 55.803 0.194 0.000 0.881 354 Q CB -0.659 28.161 28.738 0.136 0.000 0.917 354 Q HN 0.670 nan 8.270 nan 0.000 0.443 355 S N -0.371 115.384 115.700 0.091 0.000 2.507 355 S HA 0.031 4.501 4.470 -0.001 0.000 0.235 355 S C 1.960 176.627 174.600 0.112 0.000 0.988 355 S CA 0.483 58.755 58.200 0.121 0.000 0.944 355 S CB -0.188 63.113 63.200 0.169 0.000 0.762 355 S HN 0.421 nan 8.310 nan 0.000 0.526 356 A N 1.157 123.959 122.820 -0.029 0.000 1.933 356 A HA 0.140 4.459 4.320 -0.001 0.000 0.218 356 A C 1.770 179.249 177.584 -0.174 0.000 1.175 356 A CA 1.087 53.030 52.037 -0.157 0.000 0.628 356 A CB -0.905 17.869 19.000 -0.376 0.000 0.814 356 A HN 0.593 nan 8.150 nan 0.000 0.444 357 F N -0.059 119.919 119.950 0.046 0.000 2.335 357 F HA -0.055 4.472 4.527 -0.001 0.000 0.296 357 F C 2.663 178.497 175.800 0.057 0.000 1.091 357 F CA 1.352 59.365 58.000 0.021 0.000 1.399 357 F CB -0.433 38.552 39.000 -0.024 0.000 1.067 357 F HN 0.103 nan 8.300 nan 0.000 0.520 358 T N 0.102 114.788 114.554 0.219 0.000 2.708 358 T HA -0.221 4.128 4.350 -0.001 0.000 0.266 358 T C 2.344 177.158 174.700 0.190 0.000 1.037 358 T CA 1.353 63.546 62.100 0.154 0.000 1.146 358 T CB -0.635 68.286 68.868 0.087 0.000 0.865 358 T HN 0.296 nan 8.240 nan 0.000 0.435 359 A N 1.604 124.522 122.820 0.164 0.000 1.892 359 A HA 0.018 4.338 4.320 -0.001 0.000 0.218 359 A C 2.645 180.386 177.584 0.262 0.000 1.188 359 A CA 2.118 54.250 52.037 0.158 0.000 0.631 359 A CB -1.197 17.914 19.000 0.186 0.000 0.822 359 A HN 0.531 nan 8.150 nan 0.000 0.447 360 A N -1.409 121.593 122.820 0.303 0.000 1.969 360 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 360 A C 1.964 179.807 177.584 0.431 0.000 1.169 360 A CA 1.967 54.282 52.037 0.464 0.000 0.635 360 A CB -0.843 18.335 19.000 0.296 0.000 0.810 360 A HN 0.808 nan 8.150 nan 0.000 0.445 361 H N -0.637 118.560 119.070 0.213 0.000 2.353 361 H HA -0.125 4.430 4.556 -0.001 0.000 0.300 361 H C 2.177 177.648 175.328 0.238 0.000 1.090 361 H CA 2.063 58.213 56.048 0.170 0.000 1.327 361 H CB 0.130 29.973 29.762 0.135 0.000 1.383 361 H HN 0.372 nan 8.280 nan 0.000 0.508 362 Q N 0.245 120.288 119.800 0.405 0.000 2.083 362 Q HA -0.057 4.283 4.340 -0.001 0.000 0.198 362 Q C 2.686 178.864 176.000 0.297 0.000 0.969 362 Q CA 0.955 56.977 55.803 0.366 0.000 0.838 362 Q CB -0.272 28.607 28.738 0.236 0.000 0.900 362 Q HN 0.520 nan 8.270 nan 0.000 0.436 363 L N 0.180 121.602 121.223 0.332 0.000 2.131 363 L HA -0.102 4.237 4.340 -0.001 0.000 0.210 363 L C 2.298 179.501 176.870 0.555 0.000 1.092 363 L CA 0.962 56.036 54.840 0.390 0.000 0.759 363 L CB -0.895 41.390 42.059 0.376 0.000 0.903 363 L HN 0.273 nan 8.230 nan 0.000 0.435 364 G N -0.602 108.503 108.800 0.507 0.000 2.514 364 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.217 364 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.217 364 G C 1.364 176.301 174.900 0.062 0.000 1.198 364 G CA 0.792 46.054 45.100 0.270 0.000 0.780 364 G HN 0.373 nan 8.290 nan 0.000 0.565 365 H N 0.041 119.130 119.070 0.032 0.000 2.387 365 H HA -0.059 4.496 4.556 -0.001 0.000 0.299 365 H C 2.872 178.148 175.328 -0.087 0.000 1.099 365 H CA 1.280 57.289 56.048 -0.065 0.000 1.315 365 H CB -0.500 29.227 29.762 -0.059 0.000 1.380 365 H HN 0.199 nan 8.280 nan 0.000 0.513 366 V N 0.667 120.635 119.914 0.090 0.000 2.392 366 V HA -0.239 3.880 4.120 -0.001 0.000 0.249 366 V C 1.445 177.328 176.094 -0.351 0.000 1.059 366 V CA 1.415 63.661 62.300 -0.089 0.000 1.051 366 V CB -0.681 31.097 31.823 -0.075 0.000 0.658 366 V HN 0.184 nan 8.190 nan 0.000 0.455 367 F N 0.630 120.465 119.950 -0.192 0.000 2.811 367 F HA 0.234 4.760 4.527 -0.001 0.000 0.292 367 F C 1.317 176.641 175.800 -0.793 0.000 1.240 367 F CA 0.442 58.169 58.000 -0.456 0.000 1.422 367 F CB -1.122 37.810 39.000 -0.113 0.000 1.045 367 F HN 0.224 nan 8.300 nan 0.000 0.512 368 N N -0.366 117.940 118.700 -0.656 0.000 2.900 368 N HA -0.265 4.474 4.740 -0.001 0.000 0.240 368 N C 0.156 175.579 175.510 -0.145 0.000 0.953 368 N CA 0.698 53.468 53.050 -0.467 0.000 0.950 368 N CB -0.968 37.092 38.487 -0.713 0.000 1.102 368 N HN 0.301 nan 8.380 nan 0.000 0.593 369 M N 0.693 120.204 119.600 -0.149 0.000 2.248 369 M HA 0.156 4.635 4.480 -0.001 0.000 0.337 369 M C 0.502 176.604 176.300 -0.330 0.000 1.121 369 M CA 0.488 55.656 55.300 -0.220 0.000 1.155 369 M CB 0.478 32.960 32.600 -0.197 0.000 1.514 369 M HN 0.083 nan 8.290 nan 0.000 0.452 370 L N 0.936 121.853 121.223 -0.510 0.000 2.335 370 L HA 0.442 4.781 4.340 -0.001 0.000 0.268 370 L C -0.073 176.649 176.870 -0.246 0.000 1.016 370 L CA -1.074 53.531 54.840 -0.392 0.000 0.805 370 L CB 1.044 42.806 42.059 -0.495 0.000 1.311 370 L HN 0.596 nan 8.230 nan 0.000 0.456 371 H N 0.121 119.140 119.070 -0.085 0.000 2.848 371 H HA -0.044 4.511 4.556 -0.001 0.000 0.341 371 H C -0.117 175.170 175.328 -0.068 0.000 1.060 371 H CA -0.507 55.524 56.048 -0.027 0.000 1.444 371 H CB 1.008 30.814 29.762 0.073 0.000 1.446 371 H HN 0.508 nan 8.280 nan 0.000 0.583 372 D N 1.688 122.141 120.400 0.087 0.000 2.392 372 D HA -0.122 4.518 4.640 -0.001 0.000 0.228 372 D C 1.080 177.402 176.300 0.037 0.000 1.003 372 D CA 0.725 54.743 54.000 0.029 0.000 0.917 372 D CB 0.091 40.913 40.800 0.036 0.000 0.890 372 D HN 0.638 nan 8.370 nan 0.000 0.532 373 N N -0.438 118.297 118.700 0.060 0.000 2.184 373 N HA -0.086 4.653 4.740 -0.001 0.000 0.206 373 N C 0.203 175.744 175.510 0.051 0.000 1.151 373 N CA -0.191 52.887 53.050 0.047 0.000 0.878 373 N CB 0.022 38.530 38.487 0.036 0.000 1.014 373 N HN -0.148 nan 8.380 nan 0.000 0.512 374 S N 0.460 116.192 115.700 0.054 0.000 2.579 374 S HA 0.189 4.659 4.470 -0.001 0.000 0.275 374 S C 1.149 175.765 174.600 0.028 0.000 1.345 374 S CA -0.532 57.688 58.200 0.034 0.000 1.031 374 S CB 1.607 64.804 63.200 -0.004 0.000 0.892 374 S HN 0.149 nan 8.310 nan 0.000 0.529 375 K N 1.666 122.086 120.400 0.034 0.000 2.032 375 K HA -0.128 4.191 4.320 -0.001 0.000 0.218 375 K C -0.673 175.962 176.600 0.057 0.000 1.054 375 K CA 1.874 58.187 56.287 0.043 0.000 0.941 375 K CB -1.479 31.047 32.500 0.044 0.000 0.720 375 K HN 0.630 nan 8.250 nan 0.000 0.449 376 P HA -0.045 nan 4.420 nan 0.000 0.226 376 P C 0.786 178.168 177.300 0.136 0.000 1.153 376 P CA 1.061 64.243 63.100 0.137 0.000 0.777 376 P CB 0.017 31.871 31.700 0.256 0.000 0.794 377 c N -0.823 117.815 118.600 0.063 0.000 2.485 377 c HA 0.153 4.722 4.570 -0.001 0.000 0.277 377 c C 2.775 176.890 174.090 0.041 0.000 1.376 377 c CA -0.009 56.344 56.329 0.040 0.000 1.759 377 c CB -1.378 41.115 42.510 -0.028 0.000 1.970 377 c HN 0.164 nan 8.230 nan 0.000 0.509 378 I N 0.483 121.077 120.570 0.040 0.000 2.439 378 I HA -0.148 4.021 4.170 -0.001 0.000 0.251 378 I C 2.660 178.800 176.117 0.039 0.000 1.139 378 I CA 1.205 62.526 61.300 0.035 0.000 1.438 378 I CB -0.450 37.569 38.000 0.032 0.000 1.085 378 I HN 0.267 nan 8.210 nan 0.000 0.427 379 S N 1.107 116.836 115.700 0.049 0.000 2.359 379 S HA -0.132 4.337 4.470 -0.001 0.000 0.224 379 S C 1.993 176.621 174.600 0.047 0.000 1.035 379 S CA 1.527 59.756 58.200 0.048 0.000 1.018 379 S CB -0.122 63.114 63.200 0.059 0.000 0.876 379 S HN 0.334 nan 8.310 nan 0.000 0.448 380 L N 1.086 122.345 121.223 0.060 0.000 2.202 380 L HA 0.136 4.476 4.340 -0.001 0.000 0.205 380 L C 2.064 178.955 176.870 0.034 0.000 1.083 380 L CA 0.584 55.458 54.840 0.056 0.000 0.790 380 L CB -0.338 41.777 42.059 0.093 0.000 0.942 380 L HN 0.244 nan 8.230 nan 0.000 0.452 381 N N 0.125 118.841 118.700 0.027 0.000 2.457 381 N HA 0.072 4.812 4.740 -0.001 0.000 0.180 381 N C 0.853 176.373 175.510 0.018 0.000 1.050 381 N CA 1.001 54.057 53.050 0.009 0.000 0.906 381 N CB 0.299 38.788 38.487 0.003 0.000 0.968 381 N HN 0.325 nan 8.380 nan 0.000 0.445 382 G N 0.707 109.521 108.800 0.023 0.000 2.662 382 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.686 382 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.686 382 G C -2.176 172.738 174.900 0.024 0.000 1.271 382 G CA -0.581 44.533 45.100 0.023 0.000 0.816 382 G HN -0.003 nan 8.290 nan 0.000 0.608 383 P HA 0.069 nan 4.420 nan 0.000 0.217 383 P C 1.849 179.161 177.300 0.020 0.000 1.151 383 P CA 0.946 64.058 63.100 0.020 0.000 0.828 383 P CB 0.061 31.771 31.700 0.017 0.000 0.788 384 L N -1.315 119.921 121.223 0.022 0.000 2.612 384 L HA 0.130 4.469 4.340 -0.001 0.000 0.230 384 L C 1.085 177.972 176.870 0.030 0.000 1.140 384 L CA -0.233 54.620 54.840 0.022 0.000 0.896 384 L CB -0.582 41.488 42.059 0.019 0.000 1.065 384 L HN -0.060 nan 8.230 nan 0.000 0.447 385 S N 0.749 116.471 115.700 0.038 0.000 2.563 385 S HA 0.091 4.560 4.470 -0.001 0.000 0.284 385 S C 0.580 175.210 174.600 0.049 0.000 1.331 385 S CA -0.266 57.970 58.200 0.059 0.000 1.047 385 S CB 0.400 63.637 63.200 0.062 0.000 0.859 385 S HN 0.431 nan 8.310 nan 0.000 0.514 386 T N 0.935 115.521 114.554 0.054 0.000 2.948 386 T HA 0.537 4.887 4.350 -0.001 0.000 0.285 386 T C 0.422 175.098 174.700 -0.041 0.000 1.019 386 T CA -0.418 61.676 62.100 -0.011 0.000 1.013 386 T CB 1.292 70.118 68.868 -0.069 0.000 1.117 386 T HN 0.661 nan 8.240 nan 0.000 0.533 387 S N -0.223 115.424 115.700 -0.088 0.000 2.596 387 S HA 0.253 4.723 4.470 -0.001 0.000 0.248 387 S C 0.455 174.746 174.600 -0.515 0.000 1.162 387 S CA -0.944 57.164 58.200 -0.153 0.000 1.185 387 S CB -0.550 62.626 63.200 -0.040 0.000 0.833 387 S HN 0.665 nan 8.310 nan 0.000 0.472 388 R N 2.222 122.296 120.500 -0.710 0.000 3.534 388 R HA 0.299 4.638 4.340 -0.001 0.000 0.312 388 R C -0.529 175.171 176.300 -1.001 0.000 1.419 388 R CA -0.173 55.358 56.100 -0.949 0.000 1.262 388 R CB -0.059 29.820 30.300 -0.702 0.000 1.437 388 R HN 0.539 nan 8.270 nan 0.000 0.627 389 H N -1.337 117.519 119.070 -0.357 0.000 2.928 389 H HA 0.087 4.643 4.556 -0.001 0.000 0.371 389 H C 1.358 176.504 175.328 -0.303 0.000 1.186 389 H CA -0.811 55.051 56.048 -0.311 0.000 1.134 389 H CB 1.847 31.489 29.762 -0.200 0.000 1.824 389 H HN -0.226 nan 8.280 nan 0.000 0.554 390 V N 0.666 120.412 119.914 -0.279 0.000 2.546 390 V HA -0.199 3.921 4.120 -0.001 0.000 0.254 390 V C 1.581 177.669 176.094 -0.012 0.000 1.076 390 V CA 1.496 63.620 62.300 -0.293 0.000 1.087 390 V CB -0.419 30.910 31.823 -0.823 0.000 0.674 390 V HN 0.576 nan 8.190 nan 0.000 0.470 391 M N 0.184 119.771 119.600 -0.021 0.000 2.859 391 M HA 0.433 4.912 4.480 -0.001 0.000 0.297 391 M C 0.416 176.780 176.300 0.107 0.000 1.268 391 M CA -0.537 54.763 55.300 -0.001 0.000 1.003 391 M CB -0.379 32.165 32.600 -0.093 0.000 1.308 391 M HN 0.272 nan 8.290 nan 0.000 0.502 392 A N 2.032 124.901 122.820 0.083 0.000 2.331 392 A HA 0.565 4.884 4.320 -0.001 0.000 0.283 392 A C -1.233 176.311 177.584 -0.065 0.000 1.142 392 A CA -1.012 51.025 52.037 0.000 0.000 0.812 392 A CB 0.280 19.242 19.000 -0.064 0.000 1.074 392 A HN 0.229 nan 8.150 nan 0.000 0.497 393 P HA -0.050 nan 4.420 nan 0.000 0.223 393 P C 0.367 177.515 177.300 -0.252 0.000 1.151 393 P CA 1.218 64.046 63.100 -0.454 0.000 0.787 393 P CB -0.347 31.102 31.700 -0.418 0.000 0.788 394 V N -2.398 117.428 119.914 -0.147 0.000 2.294 394 V HA 0.399 4.518 4.120 -0.001 0.000 0.272 394 V C 0.246 176.299 176.094 -0.069 0.000 1.027 394 V CA -0.902 61.338 62.300 -0.100 0.000 0.823 394 V CB 0.612 32.398 31.823 -0.062 0.000 1.030 394 V HN -0.197 nan 8.190 nan 0.000 0.457 395 M N 3.568 123.109 119.600 -0.098 0.000 2.202 395 M HA 0.763 5.242 4.480 -0.001 0.000 0.316 395 M C 0.197 176.493 176.300 -0.007 0.000 1.138 395 M CA 0.165 55.423 55.300 -0.071 0.000 1.151 395 M CB 1.525 34.060 32.600 -0.108 0.000 1.422 395 M HN 0.990 nan 8.290 nan 0.000 0.471 396 A N 2.093 124.937 122.820 0.040 0.000 2.500 396 A HA 0.563 4.882 4.320 -0.001 0.000 0.291 396 A C -1.009 176.574 177.584 -0.002 0.000 1.048 396 A CA -0.765 51.245 52.037 -0.044 0.000 0.791 396 A CB 0.593 19.497 19.000 -0.160 0.000 1.309 396 A HN 0.967 nan 8.150 nan 0.000 0.397 397 H N 1.682 120.567 119.070 -0.308 0.000 2.712 397 H HA 0.323 4.878 4.556 -0.001 0.000 0.226 397 H C -1.103 174.009 175.328 -0.360 0.000 1.422 397 H CA -0.666 55.200 56.048 -0.303 0.000 1.270 397 H CB -1.211 28.427 29.762 -0.206 0.000 1.891 397 H HN 0.232 nan 8.280 nan 0.000 0.518 398 V N 1.773 121.349 119.914 -0.562 0.000 2.450 398 V HA -0.090 4.030 4.120 -0.001 0.000 0.281 398 V C 0.805 176.669 176.094 -0.383 0.000 1.019 398 V CA 0.176 62.145 62.300 -0.552 0.000 1.062 398 V CB 0.347 31.784 31.823 -0.644 0.000 0.979 398 V HN 0.529 nan 8.190 nan 0.000 0.477 399 D N 9.171 129.356 120.400 -0.359 0.000 2.426 399 D HA 0.030 4.670 4.640 -0.001 0.000 0.261 399 D C -0.913 175.280 176.300 -0.178 0.000 1.245 399 D CA -1.635 52.226 54.000 -0.231 0.000 0.917 399 D CB 1.383 42.047 40.800 -0.226 0.000 1.123 399 D HN 0.290 nan 8.370 nan 0.000 0.508 400 P HA -0.112 nan 4.420 nan 0.000 0.223 400 P C 0.724 177.982 177.300 -0.070 0.000 1.151 400 P CA 0.681 63.747 63.100 -0.057 0.000 0.787 400 P CB 0.490 32.214 31.700 0.040 0.000 0.788 401 E N 0.094 120.281 120.200 -0.022 0.000 2.216 401 E HA -0.071 4.278 4.350 -0.001 0.000 0.192 401 E C 0.826 177.449 176.600 0.038 0.000 0.988 401 E CA 0.749 57.194 56.400 0.076 0.000 0.834 401 E CB 0.026 29.770 29.700 0.072 0.000 0.772 401 E HN 0.443 nan 8.360 nan 0.000 0.479 402 E N 0.030 120.173 120.200 -0.096 0.000 3.544 402 E HA 0.092 4.441 4.350 -0.001 0.000 0.264 402 E C -2.102 174.461 176.600 -0.063 0.000 1.225 402 E CA -1.269 55.109 56.400 -0.036 0.000 1.045 402 E CB 0.954 30.734 29.700 0.132 0.000 1.338 402 E HN -0.137 nan 8.360 nan 0.000 0.395 403 P HA -0.132 nan 4.420 nan 0.000 0.215 403 P C -0.169 176.882 177.300 -0.415 0.000 1.153 403 P CA 1.096 63.947 63.100 -0.414 0.000 0.853 403 P CB 0.094 31.430 31.700 -0.608 0.000 0.788 404 W N 1.007 122.243 121.300 -0.107 0.000 2.469 404 W HA 0.380 5.039 4.660 -0.001 0.000 0.320 404 W C 0.885 177.224 176.519 -0.301 0.000 1.086 404 W CA -0.593 56.653 57.345 -0.165 0.000 1.211 404 W CB 0.535 29.886 29.460 -0.181 0.000 1.298 404 W HN -0.162 nan 8.180 nan 0.000 0.525 405 S N 2.003 117.560 115.700 -0.237 0.000 2.600 405 S HA 0.242 4.711 4.470 -0.001 0.000 0.265 405 S C -1.742 172.779 174.600 -0.133 0.000 1.325 405 S CA -0.856 57.078 58.200 -0.443 0.000 1.002 405 S CB 1.201 64.166 63.200 -0.392 0.000 0.921 405 S HN 0.292 nan 8.310 nan 0.000 0.554 406 P HA -0.102 nan 4.420 nan 0.000 0.216 406 P C 1.723 179.035 177.300 0.020 0.000 1.150 406 P CA 0.952 64.037 63.100 -0.024 0.000 0.843 406 P CB -0.261 31.429 31.700 -0.017 0.000 0.787 407 c N -0.953 117.660 118.600 0.022 0.000 2.436 407 c HA -0.134 4.436 4.570 -0.001 0.000 0.277 407 c C 2.845 177.013 174.090 0.131 0.000 1.241 407 c CA 1.831 58.220 56.329 0.101 0.000 1.721 407 c CB -1.644 40.888 42.510 0.036 0.000 2.043 407 c HN 0.195 nan 8.230 nan 0.000 0.472 408 S N 0.896 116.619 115.700 0.038 0.000 2.374 408 S HA -0.162 4.307 4.470 -0.001 0.000 0.227 408 S C 2.175 176.778 174.600 0.006 0.000 1.037 408 S CA 1.583 59.800 58.200 0.030 0.000 1.024 408 S CB -0.685 62.593 63.200 0.130 0.000 0.861 408 S HN 0.852 nan 8.310 nan 0.000 0.456 409 A N 1.778 124.597 122.820 -0.002 0.000 1.865 409 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 409 A C 2.131 179.723 177.584 0.013 0.000 1.191 409 A CA 1.830 53.845 52.037 -0.038 0.000 0.623 409 A CB -0.621 18.367 19.000 -0.019 0.000 0.826 409 A HN 0.437 nan 8.150 nan 0.000 0.444 410 R N -1.811 118.732 120.500 0.071 0.000 2.070 410 R HA -0.119 4.220 4.340 -0.001 0.000 0.233 410 R C 1.935 178.264 176.300 0.049 0.000 1.137 410 R CA 1.779 57.907 56.100 0.046 0.000 0.945 410 R CB -0.441 29.876 30.300 0.029 0.000 0.845 410 R HN 0.457 nan 8.270 nan 0.000 0.430 411 F N 0.783 120.726 119.950 -0.012 0.000 2.120 411 F HA -0.238 4.288 4.527 -0.001 0.000 0.300 411 F C 2.323 178.144 175.800 0.034 0.000 1.095 411 F CA 1.613 59.613 58.000 0.000 0.000 1.249 411 F CB -0.340 38.638 39.000 -0.037 0.000 0.995 411 F HN 0.113 nan 8.300 nan 0.000 0.480 412 I N -0.832 119.836 120.570 0.163 0.000 2.353 412 I HA -0.268 3.901 4.170 -0.001 0.000 0.248 412 I C 2.124 178.341 176.117 0.167 0.000 1.119 412 I CA 1.413 62.796 61.300 0.140 0.000 1.417 412 I CB -0.350 37.611 38.000 -0.065 0.000 1.078 412 I HN 0.108 nan 8.210 nan 0.000 0.421 413 T N 0.719 115.318 114.554 0.075 0.000 2.674 413 T HA -0.186 4.163 4.350 -0.001 0.000 0.265 413 T C 1.458 176.210 174.700 0.088 0.000 1.039 413 T CA 1.742 63.875 62.100 0.056 0.000 1.150 413 T CB -0.409 68.465 68.868 0.010 0.000 0.864 413 T HN 0.377 nan 8.240 nan 0.000 0.427 414 D N 0.576 121.016 120.400 0.068 0.000 2.137 414 D HA -0.106 4.533 4.640 -0.001 0.000 0.189 414 D C 1.696 178.107 176.300 0.186 0.000 0.998 414 D CA 0.978 55.018 54.000 0.068 0.000 0.839 414 D CB -0.746 40.034 40.800 -0.034 0.000 0.962 414 D HN 0.323 nan 8.370 nan 0.000 0.446 415 F N 0.892 120.891 119.950 0.082 0.000 2.048 415 F HA -0.291 4.235 4.527 -0.001 0.000 0.296 415 F C 2.369 178.328 175.800 0.266 0.000 1.109 415 F CA 1.511 59.612 58.000 0.169 0.000 1.214 415 F CB -0.191 38.903 39.000 0.157 0.000 0.963 415 F HN -0.054 nan 8.300 nan 0.000 0.491 416 L N -0.517 120.871 121.223 0.275 0.000 2.141 416 L HA -0.202 4.138 4.340 -0.001 0.000 0.209 416 L C 1.931 178.837 176.870 0.060 0.000 1.094 416 L CA 1.152 56.080 54.840 0.146 0.000 0.763 416 L CB -0.682 41.481 42.059 0.172 0.000 0.908 416 L HN 0.137 nan 8.230 nan 0.000 0.437 417 D N 0.130 120.570 120.400 0.066 0.000 2.144 417 D HA -0.140 4.500 4.640 -0.001 0.000 0.200 417 D C 1.482 177.784 176.300 0.002 0.000 0.978 417 D CA 1.106 55.122 54.000 0.026 0.000 0.833 417 D CB -0.312 40.504 40.800 0.026 0.000 0.961 417 D HN 0.318 nan 8.370 nan 0.000 0.470 418 N N -0.220 118.500 118.700 0.032 0.000 2.551 418 N HA 0.153 4.892 4.740 -0.001 0.000 0.199 418 N C 0.767 176.149 175.510 -0.213 0.000 1.277 418 N CA 0.400 53.441 53.050 -0.016 0.000 0.870 418 N CB 0.337 38.912 38.487 0.147 0.000 1.028 418 N HN 0.130 nan 8.380 nan 0.000 0.452 419 G N 0.083 108.789 108.800 -0.157 0.000 2.198 419 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.260 419 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.260 419 G C 0.258 174.980 174.900 -0.297 0.000 1.025 419 G CA 0.056 45.037 45.100 -0.199 0.000 0.769 419 G HN 0.474 nan 8.290 nan 0.000 0.507 420 Y N -0.253 119.853 120.300 -0.323 0.000 2.546 420 Y HA 0.289 4.839 4.550 -0.001 0.000 0.287 420 Y C 2.473 178.187 175.900 -0.310 0.000 1.158 420 Y CA 0.967 58.769 58.100 -0.496 0.000 1.307 420 Y CB 0.546 38.193 38.460 -1.355 0.000 1.036 420 Y HN 0.349 nan 8.280 nan 0.000 0.532 421 G N -0.640 108.136 108.800 -0.040 0.000 3.949 421 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.295 421 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.295 421 G C 0.854 175.766 174.900 0.019 0.000 1.286 421 G CA -0.204 44.929 45.100 0.054 0.000 1.171 421 G HN 0.579 nan 8.290 nan 0.000 0.586 422 H N -1.594 117.457 119.070 -0.032 0.000 2.563 422 H HA -0.039 4.516 4.556 -0.001 0.000 0.272 422 H C 1.458 176.784 175.328 -0.004 0.000 1.005 422 H CA 0.952 56.977 56.048 -0.037 0.000 1.171 422 H CB -0.373 29.338 29.762 -0.085 0.000 1.351 422 H HN 0.392 nan 8.280 nan 0.000 0.602 423 c N -0.906 117.475 118.600 -0.365 0.000 3.336 423 c HA 0.406 4.976 4.570 -0.001 0.000 0.291 423 c C 1.166 175.230 174.090 -0.043 0.000 1.363 423 c CA -0.598 55.575 56.329 -0.260 0.000 1.737 423 c CB -0.896 41.383 42.510 -0.386 0.000 2.274 423 c HN 0.272 nan 8.230 nan 0.000 0.663 424 L N 0.800 122.031 121.223 0.014 0.000 2.741 424 L HA 0.377 4.716 4.340 -0.001 0.000 0.237 424 L C 1.619 178.579 176.870 0.149 0.000 1.178 424 L CA 0.641 55.545 54.840 0.107 0.000 0.973 424 L CB 0.106 42.245 42.059 0.134 0.000 1.255 424 L HN 0.274 nan 8.230 nan 0.000 0.498 425 L N -0.692 120.607 121.223 0.126 0.000 2.515 425 L HA 0.185 4.525 4.340 -0.001 0.000 0.223 425 L C 0.670 177.660 176.870 0.200 0.000 1.079 425 L CA 0.421 55.348 54.840 0.145 0.000 0.857 425 L CB -0.114 41.996 42.059 0.086 0.000 1.050 425 L HN 0.309 nan 8.230 nan 0.000 0.476 426 D N 0.549 121.039 120.400 0.150 0.000 2.304 426 D HA 0.029 4.669 4.640 -0.001 0.000 0.250 426 D C -0.157 176.184 176.300 0.068 0.000 1.107 426 D CA -0.255 53.802 54.000 0.094 0.000 0.885 426 D CB 1.064 41.886 40.800 0.036 0.000 1.192 426 D HN -0.021 nan 8.370 nan 0.000 0.436 427 K N 2.477 122.814 120.400 -0.104 0.000 2.201 427 K HA 0.297 4.616 4.320 -0.001 0.000 0.278 427 K C -2.268 174.158 176.600 -0.291 0.000 1.027 427 K CA -1.688 54.307 56.287 -0.486 0.000 0.909 427 K CB 0.936 33.053 32.500 -0.638 0.000 1.062 427 K HN 0.376 nan 8.250 nan 0.000 0.465 428 P HA 0.099 nan 4.420 nan 0.000 0.275 428 P C -0.461 176.763 177.300 -0.126 0.000 1.227 428 P CA -0.095 62.928 63.100 -0.128 0.000 0.781 428 P CB 1.080 32.737 31.700 -0.072 0.000 0.906 429 E N 1.377 121.535 120.200 -0.071 0.000 2.216 429 E HA 0.092 4.442 4.350 -0.001 0.000 0.192 429 E C 0.458 177.031 176.600 -0.046 0.000 0.988 429 E CA 0.661 57.025 56.400 -0.061 0.000 0.834 429 E CB 0.174 29.851 29.700 -0.039 0.000 0.772 429 E HN 0.537 nan 8.360 nan 0.000 0.479 430 A N 2.517 125.319 122.820 -0.029 0.000 3.156 430 A HA 0.293 4.612 4.320 -0.001 0.000 0.311 430 A C -2.520 175.066 177.584 0.003 0.000 1.129 430 A CA -1.109 50.921 52.037 -0.013 0.000 0.809 430 A CB 0.195 19.192 19.000 -0.004 0.000 1.257 430 A HN -0.059 nan 8.150 nan 0.000 0.491 431 P HA 0.402 nan 4.420 nan 0.000 0.273 431 P C -0.218 177.108 177.300 0.043 0.000 1.250 431 P CA -0.260 62.856 63.100 0.026 0.000 0.793 431 P CB 0.668 32.385 31.700 0.028 0.000 1.011 432 L N 0.553 121.807 121.223 0.051 0.000 2.349 432 L HA 0.201 4.540 4.340 -0.001 0.000 0.275 432 L C 1.353 178.284 176.870 0.102 0.000 1.115 432 L CA -0.543 54.335 54.840 0.063 0.000 0.820 432 L CB -0.173 41.909 42.059 0.039 0.000 1.135 432 L HN 0.537 nan 8.230 nan 0.000 0.445 433 H N 4.397 123.469 119.070 0.003 0.000 2.975 433 H HA 0.202 4.758 4.556 -0.001 0.000 0.303 433 H C -0.769 174.558 175.328 -0.001 0.000 1.023 433 H CA -0.681 55.368 56.048 0.002 0.000 1.473 433 H CB 0.581 30.343 29.762 -0.001 0.000 1.498 433 H HN 0.428 nan 8.280 nan 0.000 0.549 434 L N 8.519 129.707 121.223 -0.059 0.000 2.305 434 L HA 0.267 4.606 4.340 -0.001 0.000 0.281 434 L C -1.812 174.822 176.870 -0.393 0.000 1.085 434 L CA -2.162 52.568 54.840 -0.182 0.000 0.813 434 L CB 1.149 43.182 42.059 -0.042 0.000 1.157 434 L HN 0.606 nan 8.230 nan 0.000 0.436 435 P HA -0.060 nan 4.420 nan 0.000 0.266 435 P C 0.319 177.530 177.300 -0.148 0.000 1.193 435 P CA 0.001 62.923 63.100 -0.296 0.000 0.770 435 P CB 0.925 32.518 31.700 -0.178 0.000 0.836 436 V N -1.452 118.410 119.914 -0.087 0.000 3.319 436 V HA 0.197 4.316 4.120 -0.001 0.000 0.317 436 V C 0.471 176.480 176.094 -0.142 0.000 1.411 436 V CA 0.066 62.325 62.300 -0.068 0.000 1.112 436 V CB -0.644 31.189 31.823 0.016 0.000 1.031 436 V HN 0.615 nan 8.190 nan 0.000 0.448 437 T N -2.166 112.310 114.554 -0.130 0.000 2.925 437 T HA 0.708 5.057 4.350 -0.001 0.000 0.285 437 T C -0.393 174.225 174.700 -0.136 0.000 1.021 437 T CA -0.570 61.450 62.100 -0.133 0.000 1.042 437 T CB 1.544 70.403 68.868 -0.014 0.000 1.037 437 T HN 0.113 nan 8.240 nan 0.000 0.481 438 F N 2.743 122.715 119.950 0.037 0.000 2.607 438 F HA 0.205 4.731 4.527 -0.001 0.000 0.374 438 F C -0.751 175.086 175.800 0.061 0.000 1.104 438 F CA -1.685 56.346 58.000 0.052 0.000 1.296 438 F CB 0.370 39.408 39.000 0.063 0.000 1.085 438 F HN 0.468 nan 8.300 nan 0.000 0.584 439 P HA -0.073 nan 4.420 nan 0.000 0.226 439 P C 1.296 178.751 177.300 0.258 0.000 1.153 439 P CA 1.116 64.351 63.100 0.224 0.000 0.777 439 P CB 0.008 31.805 31.700 0.161 0.000 0.794 440 G N -0.088 108.859 108.800 0.246 0.000 3.026 440 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.208 440 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.208 440 G C 1.396 176.388 174.900 0.154 0.000 1.169 440 G CA 0.117 45.332 45.100 0.192 0.000 0.788 440 G HN 0.279 nan 8.290 nan 0.000 0.533 441 K N -0.522 119.974 120.400 0.160 0.000 2.502 441 K HA 0.093 4.413 4.320 -0.001 0.000 0.211 441 K C 0.869 177.485 176.600 0.028 0.000 1.259 441 K CA -0.044 56.304 56.287 0.102 0.000 0.983 441 K CB 0.581 33.163 32.500 0.138 0.000 1.054 441 K HN -0.021 nan 8.250 nan 0.000 0.572 442 D N 0.342 120.747 120.400 0.008 0.000 2.103 442 D HA -0.057 4.582 4.640 -0.001 0.000 0.199 442 D C -0.110 175.933 176.300 -0.429 0.000 0.978 442 D CA 1.361 55.228 54.000 -0.221 0.000 0.829 442 D CB 0.162 40.843 40.800 -0.199 0.000 0.981 442 D HN 0.077 nan 8.370 nan 0.000 0.464 443 Y N 0.829 121.163 120.300 0.057 0.000 2.338 443 Y HA 0.249 4.799 4.550 -0.001 0.000 0.333 443 Y C 0.066 175.983 175.900 0.028 0.000 0.968 443 Y CA -1.586 56.544 58.100 0.050 0.000 1.123 443 Y CB 1.246 39.752 38.460 0.076 0.000 1.165 443 Y HN -0.187 nan 8.280 nan 0.000 0.452 444 D N 1.152 121.626 120.400 0.123 0.000 2.433 444 D HA 0.294 4.933 4.640 -0.001 0.000 0.255 444 D C 1.261 177.541 176.300 -0.033 0.000 1.226 444 D CA -0.147 53.877 54.000 0.039 0.000 1.015 444 D CB 0.661 41.471 40.800 0.017 0.000 1.091 444 D HN 0.554 nan 8.370 nan 0.000 0.527 445 A N 0.340 123.049 122.820 -0.186 0.000 1.903 445 A HA -0.286 4.033 4.320 -0.001 0.000 0.219 445 A C 1.744 179.177 177.584 -0.251 0.000 1.191 445 A CA 2.223 53.973 52.037 -0.478 0.000 0.638 445 A CB -0.883 17.559 19.000 -0.930 0.000 0.823 445 A HN 0.655 nan 8.150 nan 0.000 0.451 446 D N -0.862 119.491 120.400 -0.078 0.000 2.097 446 D HA -0.133 4.506 4.640 -0.001 0.000 0.195 446 D C 2.201 178.521 176.300 0.033 0.000 0.989 446 D CA 1.042 55.052 54.000 0.016 0.000 0.827 446 D CB -0.332 40.491 40.800 0.038 0.000 0.966 446 D HN 0.267 nan 8.370 nan 0.000 0.456 447 R N 0.749 121.282 120.500 0.054 0.000 2.081 447 R HA -0.082 4.258 4.340 -0.001 0.000 0.235 447 R C 2.319 178.670 176.300 0.084 0.000 1.131 447 R CA 0.838 57.002 56.100 0.108 0.000 0.960 447 R CB -0.554 29.877 30.300 0.219 0.000 0.856 447 R HN 0.471 nan 8.270 nan 0.000 0.436 448 Q N -0.432 119.398 119.800 0.050 0.000 2.084 448 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 448 Q C 2.414 178.428 176.000 0.022 0.000 0.978 448 Q CA 1.551 57.361 55.803 0.012 0.000 0.844 448 Q CB -0.272 28.446 28.738 -0.033 0.000 0.898 448 Q HN 0.319 nan 8.270 nan 0.000 0.426 449 c N 0.945 119.567 118.600 0.037 0.000 2.425 449 c HA -0.149 4.420 4.570 -0.001 0.000 0.277 449 c C 2.580 176.774 174.090 0.173 0.000 1.280 449 c CA 0.846 57.264 56.329 0.148 0.000 1.744 449 c CB -0.800 41.800 42.510 0.149 0.000 1.989 449 c HN 0.535 nan 8.230 nan 0.000 0.491 450 Q N 0.128 119.993 119.800 0.107 0.000 2.124 450 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 450 Q C 2.097 178.170 176.000 0.123 0.000 0.977 450 Q CA 1.219 57.076 55.803 0.090 0.000 0.850 450 Q CB -0.266 28.491 28.738 0.032 0.000 0.901 450 Q HN 0.674 nan 8.270 nan 0.000 0.429 451 L N 0.006 121.284 121.223 0.092 0.000 2.201 451 L HA -0.133 4.207 4.340 -0.001 0.000 0.212 451 L C 2.148 179.013 176.870 -0.008 0.000 1.105 451 L CA 0.968 55.871 54.840 0.105 0.000 0.775 451 L CB -0.312 41.751 42.059 0.006 0.000 0.913 451 L HN 0.246 nan 8.230 nan 0.000 0.440 452 T N -1.103 113.389 114.554 -0.105 0.000 2.837 452 T HA 0.003 4.352 4.350 -0.001 0.000 0.248 452 T C 1.155 175.603 174.700 -0.419 0.000 1.033 452 T CA 1.022 62.864 62.100 -0.429 0.000 1.150 452 T CB -0.177 68.216 68.868 -0.791 0.000 0.865 452 T HN 0.111 nan 8.240 nan 0.000 0.425 453 F N 1.270 121.257 119.950 0.061 0.000 2.664 453 F HA 0.511 5.038 4.527 -0.001 0.000 0.303 453 F C 1.406 177.269 175.800 0.105 0.000 1.092 453 F CA -0.072 57.965 58.000 0.061 0.000 1.305 453 F CB 0.384 39.401 39.000 0.029 0.000 1.054 453 F HN 0.412 nan 8.300 nan 0.000 0.565 454 G N 0.653 109.631 108.800 0.296 0.000 2.555 454 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.686 454 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.686 454 G C -2.437 172.476 174.900 0.023 0.000 1.275 454 G CA -1.030 44.162 45.100 0.153 0.000 0.871 454 G HN -0.100 nan 8.290 nan 0.000 0.603 455 P HA 0.070 nan 4.420 nan 0.000 0.220 455 P C 0.972 178.255 177.300 -0.029 0.000 1.148 455 P CA 1.417 64.454 63.100 -0.105 0.000 0.803 455 P CB 0.136 31.742 31.700 -0.157 0.000 0.782 456 D N -1.485 118.917 120.400 0.003 0.000 2.349 456 D HA 0.032 4.671 4.640 -0.001 0.000 0.224 456 D C 0.441 176.782 176.300 0.069 0.000 1.029 456 D CA 0.619 54.634 54.000 0.025 0.000 0.879 456 D CB -0.180 40.633 40.800 0.021 0.000 0.906 456 D HN 0.054 nan 8.370 nan 0.000 0.528 457 S N 0.578 116.329 115.700 0.085 0.000 2.513 457 S HA 0.343 4.812 4.470 -0.001 0.000 0.276 457 S C 0.085 174.739 174.600 0.091 0.000 1.254 457 S CA -0.556 57.707 58.200 0.105 0.000 1.053 457 S CB 0.881 64.185 63.200 0.174 0.000 0.958 457 S HN -0.074 nan 8.310 nan 0.000 0.491 458 R N 2.043 122.589 120.500 0.076 0.000 2.892 458 R HA 0.310 4.649 4.340 -0.001 0.000 0.265 458 R C -0.351 176.006 176.300 0.095 0.000 1.025 458 R CA -0.719 55.426 56.100 0.076 0.000 0.982 458 R CB 0.806 31.139 30.300 0.055 0.000 1.185 458 R HN 0.826 nan 8.270 nan 0.000 0.484 459 H N 0.738 119.790 119.070 -0.030 0.000 2.767 459 H HA 0.136 4.692 4.556 -0.001 0.000 0.316 459 H C -0.621 174.682 175.328 -0.042 0.000 1.059 459 H CA -0.264 55.744 56.048 -0.067 0.000 1.461 459 H CB 0.672 30.342 29.762 -0.153 0.000 1.475 459 H HN 0.401 nan 8.280 nan 0.000 0.531 460 c N 9.128 127.552 118.600 -0.293 0.000 2.192 460 c HA 0.154 4.723 4.570 -0.001 0.000 0.337 460 c C -0.961 172.733 174.090 -0.659 0.000 1.103 460 c CA -1.319 54.809 56.329 -0.336 0.000 1.581 460 c CB -0.212 42.213 42.510 -0.142 0.000 2.070 460 c HN 0.749 nan 8.230 nan 0.000 0.485 461 P HA -0.120 nan 4.420 nan 0.000 0.231 461 P C 1.472 178.736 177.300 -0.060 0.000 1.168 461 P CA 1.175 64.003 63.100 -0.455 0.000 0.779 461 P CB 0.141 31.741 31.700 -0.168 0.000 0.844 462 Q N -0.141 119.588 119.800 -0.118 0.000 2.436 462 Q HA -0.029 4.311 4.340 -0.001 0.000 0.209 462 Q C 0.390 176.341 176.000 -0.081 0.000 0.965 462 Q CA 0.580 56.337 55.803 -0.075 0.000 0.910 462 Q CB -0.956 27.721 28.738 -0.101 0.000 0.980 462 Q HN 0.257 nan 8.270 nan 0.000 0.491 463 L N 4.675 125.831 121.223 -0.111 0.000 2.315 463 L HA 0.274 4.614 4.340 -0.001 0.000 0.283 463 L C -2.015 174.844 176.870 -0.018 0.000 1.089 463 L CA -1.458 53.276 54.840 -0.176 0.000 0.833 463 L CB 0.626 42.376 42.059 -0.515 0.000 1.170 463 L HN 0.042 nan 8.230 nan 0.000 0.442 464 P HA 0.336 nan 4.420 nan 0.000 0.277 464 P C -2.582 174.727 177.300 0.014 0.000 1.240 464 P CA -1.234 61.862 63.100 -0.008 0.000 0.798 464 P CB 0.153 31.837 31.700 -0.027 0.000 0.979 465 P HA 0.455 nan 4.420 nan 0.000 0.281 465 P C -2.702 174.534 177.300 -0.107 0.000 1.264 465 P CA -2.177 60.895 63.100 -0.048 0.000 0.824 465 P CB -0.884 30.775 31.700 -0.067 0.000 1.092 466 P HA 0.012 nan 4.420 nan 0.000 0.268 466 P C 0.172 176.962 177.300 -0.851 0.000 1.208 466 P CA 0.052 62.873 63.100 -0.465 0.000 0.777 466 P CB -0.031 31.490 31.700 -0.298 0.000 0.875 467 c N 0.129 117.523 118.600 -2.010 0.000 5.880 467 c HA -0.237 4.332 4.570 -0.001 0.000 0.324 467 c C 2.357 175.911 174.090 -0.894 0.000 2.398 467 c CA 1.111 56.465 56.329 -1.625 0.000 2.160 467 c CB -2.502 39.598 42.510 -0.683 0.000 3.197 467 c HN 0.714 nan 8.230 nan 0.000 0.289 468 A N 0.366 122.897 122.820 -0.483 0.000 1.933 468 A HA 0.458 4.777 4.320 -0.001 0.000 0.218 468 A C 0.952 178.545 177.584 0.015 0.000 1.175 468 A CA 2.329 54.274 52.037 -0.153 0.000 0.628 468 A CB -0.269 18.691 19.000 -0.067 0.000 0.814 468 A HN 2.160 nan 8.150 nan 0.000 0.444 469 A N -1.265 121.666 122.820 0.184 0.000 2.427 469 A HA 0.579 4.899 4.320 -0.001 0.000 0.298 469 A C -0.954 176.995 177.584 0.608 0.000 1.036 469 A CA -0.533 51.668 52.037 0.273 0.000 0.701 469 A CB 0.766 19.845 19.000 0.132 0.000 1.250 469 A HN 0.607 nan 8.150 nan 0.000 0.412 470 L N 2.578 124.054 121.223 0.421 0.000 2.325 470 L HA 0.528 4.868 4.340 -0.001 0.000 0.284 470 L C -1.106 175.823 176.870 0.098 0.000 1.089 470 L CA 0.250 55.252 54.840 0.270 0.000 0.836 470 L CB -0.369 41.745 42.059 0.091 0.000 1.184 470 L HN 0.645 nan 8.230 nan 0.000 0.444 471 W N 4.687 126.108 121.300 0.202 0.000 2.496 471 W HA 0.619 5.278 4.660 -0.001 0.000 0.327 471 W C -0.423 176.109 176.519 0.023 0.000 1.086 471 W CA -0.271 57.109 57.345 0.058 0.000 1.222 471 W CB 1.525 30.992 29.460 0.010 0.000 1.304 471 W HN 0.453 nan 8.180 nan 0.000 0.547 472 c N 1.351 120.014 118.600 0.105 0.000 2.994 472 c HA 0.644 5.213 4.570 -0.001 0.000 0.304 472 c C 0.330 174.338 174.090 -0.138 0.000 1.273 472 c CA -1.068 55.254 56.329 -0.012 0.000 1.537 472 c CB 1.126 43.641 42.510 0.008 0.000 2.001 472 c HN 0.681 nan 8.230 nan 0.000 0.471 473 S N 0.796 116.443 115.700 -0.087 0.000 2.603 473 S HA 0.822 5.291 4.470 -0.001 0.000 0.268 473 S C -0.117 174.386 174.600 -0.161 0.000 1.317 473 S CA 0.021 58.145 58.200 -0.128 0.000 1.012 473 S CB 1.223 64.382 63.200 -0.068 0.000 0.926 473 S HN 1.588 nan 8.310 nan 0.000 0.539 474 G N 0.301 108.946 108.800 -0.259 0.000 2.673 474 G HA2 0.618 4.578 3.960 -0.001 0.000 0.292 474 G HA3 0.618 4.578 3.960 -0.001 0.000 0.292 474 G C -1.900 172.763 174.900 -0.395 0.000 1.450 474 G CA -0.824 44.166 45.100 -0.184 0.000 0.837 474 G HN 0.800 nan 8.290 nan 0.000 0.505 481 M N 0.529 119.958 119.600 -0.286 0.000 2.682 481 M HA 0.652 5.131 4.480 -0.001 0.000 0.272 481 M C -2.173 174.029 176.300 -0.164 0.000 1.232 481 M CA -0.266 54.927 55.300 -0.178 0.000 0.849 481 M CB 1.620 34.137 32.600 -0.139 0.000 1.695 481 M HN 0.972 nan 8.290 nan 0.000 0.481 482 c N 3.081 121.628 118.600 -0.089 0.000 2.345 482 c HA 0.688 5.258 4.570 -0.001 0.000 0.323 482 c C -0.230 173.940 174.090 0.134 0.000 1.276 482 c CA -0.507 55.819 56.329 -0.005 0.000 1.543 482 c CB 1.401 43.913 42.510 0.003 0.000 2.211 482 c HN 0.794 nan 8.230 nan 0.000 0.493 483 Q N 1.637 121.415 119.800 -0.036 0.000 2.359 483 Q HA 0.872 5.212 4.340 -0.001 0.000 0.275 483 Q C -0.959 174.783 176.000 -0.431 0.000 1.082 483 Q CA -0.410 55.266 55.803 -0.213 0.000 0.849 483 Q CB 2.225 30.671 28.738 -0.485 0.000 1.377 483 Q HN 0.569 nan 8.270 nan 0.000 0.452 484 T N -0.662 113.565 114.554 -0.545 0.000 2.853 484 T HA 0.354 4.704 4.350 -0.001 0.000 0.311 484 T C -0.815 173.735 174.700 -0.249 0.000 1.307 484 T CA -0.613 61.106 62.100 -0.634 0.000 1.019 484 T CB 1.753 69.518 68.868 -1.838 0.000 1.264 484 T HN 0.690 nan 8.240 nan 0.000 0.497 485 K N 0.808 121.145 120.400 -0.105 0.000 2.387 485 K HA 0.208 4.528 4.320 -0.001 0.000 0.203 485 K C 0.212 176.778 176.600 -0.057 0.000 1.030 485 K CA -0.061 56.191 56.287 -0.058 0.000 1.099 485 K CB 0.031 32.492 32.500 -0.065 0.000 0.863 485 K HN 0.825 nan 8.250 nan 0.000 0.529 486 H N -1.100 117.852 119.070 -0.197 0.000 3.612 486 H HA -0.195 4.361 4.556 -0.001 0.000 0.212 486 H C 0.138 175.408 175.328 -0.097 0.000 1.041 486 H CA 0.956 56.899 56.048 -0.175 0.000 1.205 486 H CB -1.337 28.338 29.762 -0.145 0.000 1.159 486 H HN 0.285 nan 8.280 nan 0.000 0.323 487 S N 1.267 116.979 115.700 0.019 0.000 2.580 487 S HA 0.428 4.898 4.470 -0.001 0.000 0.274 487 S C -1.960 172.689 174.600 0.082 0.000 1.329 487 S CA -1.007 57.213 58.200 0.033 0.000 1.036 487 S CB 2.304 65.521 63.200 0.029 0.000 0.919 487 S HN 0.134 nan 8.310 nan 0.000 0.515 488 P HA 0.252 nan 4.420 nan 0.000 0.289 488 P C -0.521 176.980 177.300 0.334 0.000 1.299 488 P CA -0.631 62.571 63.100 0.170 0.000 0.766 488 P CB 0.222 31.953 31.700 0.053 0.000 1.226 489 W N -0.641 120.685 121.300 0.043 0.000 2.126 489 W HA 0.428 5.087 4.660 -0.001 0.000 0.346 489 W C 0.725 177.282 176.519 0.063 0.000 1.279 489 W CA -0.652 56.716 57.345 0.038 0.000 1.259 489 W CB -1.181 28.292 29.460 0.023 0.000 1.133 489 W HN 0.342 nan 8.180 nan 0.000 0.592 490 A N 2.109 125.102 122.820 0.288 0.000 2.445 490 A HA 0.133 4.452 4.320 -0.001 0.000 0.242 490 A C -0.036 177.688 177.584 0.233 0.000 1.075 490 A CA -0.397 51.784 52.037 0.240 0.000 0.777 490 A CB -0.111 19.006 19.000 0.195 0.000 1.013 490 A HN 0.530 nan 8.150 nan 0.000 0.493 491 D N 0.737 121.277 120.400 0.232 0.000 2.458 491 D HA 0.394 5.034 4.640 -0.001 0.000 0.243 491 D C 1.282 177.656 176.300 0.123 0.000 1.146 491 D CA 1.922 56.029 54.000 0.180 0.000 0.877 491 D CB 0.746 41.698 40.800 0.254 0.000 1.176 491 D HN 1.061 nan 8.370 nan 0.000 0.461 492 G N 1.925 110.666 108.800 -0.099 0.000 2.194 492 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.236 492 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.236 492 G C 0.573 175.457 174.900 -0.026 0.000 0.987 492 G CA 0.095 45.043 45.100 -0.254 0.000 0.635 492 G HN 0.581 nan 8.290 nan 0.000 0.520 493 T N 3.962 118.571 114.554 0.093 0.000 2.871 493 T HA 0.420 4.769 4.350 -0.001 0.000 0.296 493 T C -2.022 172.775 174.700 0.161 0.000 0.998 493 T CA 0.058 62.254 62.100 0.159 0.000 1.162 493 T CB 1.211 70.248 68.868 0.282 0.000 0.947 493 T HN 0.168 nan 8.240 nan 0.000 0.536 494 P HA 0.131 nan 4.420 nan 0.000 0.265 494 P C 0.507 177.940 177.300 0.220 0.000 1.193 494 P CA -0.318 62.855 63.100 0.121 0.000 0.765 494 P CB 0.259 32.013 31.700 0.091 0.000 0.823 495 c N 1.174 119.879 118.600 0.175 0.000 4.260 495 c HA 0.656 5.225 4.570 -0.001 0.000 0.363 495 c C 0.692 174.851 174.090 0.115 0.000 1.765 495 c CA 0.263 56.720 56.329 0.214 0.000 1.877 495 c CB -0.005 42.577 42.510 0.120 0.000 3.089 495 c HN 0.552 nan 8.230 nan 0.000 0.652 496 G N 0.861 109.706 108.800 0.075 0.000 2.866 496 G HA2 0.642 4.601 3.960 -0.001 0.000 0.289 496 G HA3 0.642 4.601 3.960 -0.001 0.000 0.289 496 G C -1.940 172.985 174.900 0.042 0.000 1.396 496 G CA -0.336 44.793 45.100 0.048 0.000 0.848 496 G HN -0.104 nan 8.290 nan 0.000 0.515 497 P HA -0.007 nan 4.420 nan 0.000 0.215 497 P C 1.095 178.409 177.300 0.023 0.000 1.153 497 P CA 2.206 65.322 63.100 0.026 0.000 0.853 497 P CB 0.345 32.057 31.700 0.020 0.000 0.788 498 A N -2.547 120.283 122.820 0.017 0.000 2.600 498 A HA 0.213 4.532 4.320 -0.001 0.000 0.252 498 A C 0.706 178.291 177.584 0.002 0.000 1.200 498 A CA -0.112 51.932 52.037 0.011 0.000 0.981 498 A CB -0.008 18.998 19.000 0.010 0.000 1.207 498 A HN 0.123 nan 8.150 nan 0.000 0.577 499 Q N -0.074 119.728 119.800 0.003 0.000 2.260 499 Q HA 0.758 5.098 4.340 -0.001 0.000 0.238 499 Q C -0.102 175.891 176.000 -0.012 0.000 0.948 499 Q CA 0.718 56.514 55.803 -0.011 0.000 0.895 499 Q CB 1.494 30.224 28.738 -0.013 0.000 1.218 499 Q HN 0.549 nan 8.270 nan 0.000 0.470 500 A N 0.107 122.902 122.820 -0.042 0.000 2.594 500 A HA 0.632 4.951 4.320 -0.001 0.000 0.291 500 A C -1.172 176.369 177.584 -0.072 0.000 1.105 500 A CA -0.794 51.215 52.037 -0.048 0.000 0.694 500 A CB 0.885 19.820 19.000 -0.107 0.000 1.291 500 A HN 0.803 nan 8.150 nan 0.000 0.410 501 c N 1.571 120.144 118.600 -0.044 0.000 2.514 501 c HA 0.654 5.223 4.570 -0.001 0.000 0.392 501 c C -0.064 173.989 174.090 -0.062 0.000 1.294 501 c CA -0.312 55.980 56.329 -0.060 0.000 1.957 501 c CB -0.715 41.785 42.510 -0.016 0.000 2.541 501 c HN 0.639 nan 8.230 nan 0.000 0.569 502 M N 2.916 122.479 119.600 -0.062 0.000 2.067 502 M HA 0.336 4.815 4.480 -0.001 0.000 0.286 502 M C 0.816 177.099 176.300 -0.028 0.000 0.922 502 M CA -0.138 55.145 55.300 -0.028 0.000 0.937 502 M CB 0.607 33.190 32.600 -0.029 0.000 1.550 502 M HN 1.073 nan 8.290 nan 0.000 0.433 503 G N 1.886 110.681 108.800 -0.008 0.000 2.187 503 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.261 503 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.261 503 G C 0.771 175.625 174.900 -0.076 0.000 1.000 503 G CA 0.830 45.896 45.100 -0.056 0.000 0.718 503 G HN 1.669 nan 8.290 nan 0.000 0.519 504 G N -1.972 106.782 108.800 -0.078 0.000 2.167 504 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.194 504 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.194 504 G C -0.064 174.737 174.900 -0.164 0.000 1.027 504 G CA 0.541 45.565 45.100 -0.126 0.000 0.717 504 G HN 1.095 nan 8.290 nan 0.000 0.501 505 R N -1.224 119.185 120.500 -0.151 0.000 2.584 505 R HA 0.496 4.835 4.340 -0.001 0.000 0.276 505 R C -0.421 175.793 176.300 -0.143 0.000 1.046 505 R CA -0.609 55.402 56.100 -0.149 0.000 0.906 505 R CB 1.712 31.954 30.300 -0.098 0.000 1.215 505 R HN 0.274 nan 8.270 nan 0.000 0.449 506 c N 4.818 123.328 118.600 -0.151 0.000 2.627 506 c HA 0.425 4.995 4.570 -0.001 0.000 0.404 506 c C -0.012 174.035 174.090 -0.072 0.000 1.340 506 c CA 0.089 56.352 56.329 -0.110 0.000 1.758 506 c CB -1.304 41.146 42.510 -0.101 0.000 2.501 506 c HN 0.539 nan 8.230 nan 0.000 0.588 507 L N 0.000 121.187 121.223 -0.060 0.000 2.949 507 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 507 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 507 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 507 L HN 0.000 nan 8.230 nan 0.000 0.502