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 2q61_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTXXKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH IXXXXXXXKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMXXH PLLQEIYKDL 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.601 176.600 0.001 0.000 1.382 207 E CA 0.000 56.401 56.400 0.001 0.000 0.976 207 E CB 0.000 29.702 29.700 0.004 0.000 0.812 208 S N 0.869 116.567 115.700 -0.002 0.000 2.359 208 S HA -0.212 4.260 4.470 0.004 0.000 0.223 208 S C 1.951 176.551 174.600 0.001 0.000 1.039 208 S CA 2.183 60.380 58.200 -0.004 0.000 1.042 208 S CB -0.082 63.113 63.200 -0.008 0.000 0.915 208 S HN 0.615 nan 8.310 nan 0.000 0.439 209 A N 1.864 124.685 122.820 0.003 0.000 1.908 209 A HA -0.204 4.118 4.320 0.004 0.000 0.218 209 A C 1.695 179.286 177.584 0.012 0.000 1.181 209 A CA 2.155 54.196 52.037 0.006 0.000 0.627 209 A CB -0.840 18.163 19.000 0.005 0.000 0.818 209 A HN 0.731 nan 8.150 nan 0.000 0.445 210 D N -0.231 120.176 120.400 0.011 0.000 2.289 210 D HA -0.026 4.616 4.640 0.004 0.000 0.207 210 D C 1.601 177.915 176.300 0.022 0.000 0.966 210 D CA 0.507 54.515 54.000 0.015 0.000 0.868 210 D CB -0.481 40.324 40.800 0.008 0.000 0.943 210 D HN 0.447 nan 8.370 nan 0.000 0.514 211 L N -0.274 120.961 121.223 0.020 0.000 2.131 211 L HA -0.053 4.290 4.340 0.004 0.000 0.210 211 L C 2.682 179.574 176.870 0.036 0.000 1.092 211 L CA 0.789 55.645 54.840 0.027 0.000 0.759 211 L CB -0.353 41.714 42.059 0.013 0.000 0.903 211 L HN 0.027 nan 8.230 nan 0.000 0.435 212 R N 0.180 120.696 120.500 0.027 0.000 2.066 212 R HA -0.065 4.277 4.340 0.004 0.000 0.232 212 R C 2.399 178.729 176.300 0.050 0.000 1.131 212 R CA 1.447 57.565 56.100 0.029 0.000 0.955 212 R CB -0.615 29.694 30.300 0.015 0.000 0.851 212 R HN 0.334 nan 8.270 nan 0.000 0.432 213 A N 1.495 124.344 122.820 0.049 0.000 1.883 213 A HA -0.186 4.136 4.320 0.004 0.000 0.217 213 A C 2.169 179.817 177.584 0.107 0.000 1.186 213 A CA 1.291 53.369 52.037 0.068 0.000 0.624 213 A CB -0.637 18.390 19.000 0.045 0.000 0.822 213 A HN 0.240 nan 8.150 nan 0.000 0.444 214 L N -0.115 121.161 121.223 0.089 0.000 2.012 214 L HA -0.129 4.213 4.340 0.004 0.000 0.210 214 L C 2.666 179.644 176.870 0.180 0.000 1.073 214 L CA 2.403 57.318 54.840 0.125 0.000 0.748 214 L CB -0.956 41.154 42.059 0.087 0.000 0.891 214 L HN 0.359 nan 8.230 nan 0.000 0.431 215 A N -0.847 122.055 122.820 0.137 0.000 1.908 215 A HA -0.228 4.095 4.320 0.004 0.000 0.218 215 A C 2.437 180.125 177.584 0.173 0.000 1.181 215 A CA 1.883 54.006 52.037 0.143 0.000 0.627 215 A CB -0.629 18.424 19.000 0.089 0.000 0.818 215 A HN 0.425 nan 8.150 nan 0.000 0.445 216 K N -0.816 119.677 120.400 0.155 0.000 2.057 216 K HA -0.199 4.123 4.320 0.004 0.000 0.206 216 K C 1.954 178.692 176.600 0.230 0.000 1.050 216 K CA 1.948 58.341 56.287 0.176 0.000 0.935 216 K CB -0.473 32.103 32.500 0.126 0.000 0.715 216 K HN 0.737 nan 8.250 nan 0.000 0.439 217 H N 0.714 119.862 119.070 0.130 0.000 2.352 217 H HA -0.050 4.508 4.556 0.004 0.000 0.299 217 H C 2.064 177.486 175.328 0.157 0.000 1.097 217 H CA 2.035 58.154 56.048 0.119 0.000 1.311 217 H CB -0.153 29.656 29.762 0.078 0.000 1.377 217 H HN 0.082 nan 8.280 nan 0.000 0.504 218 L N -0.928 120.396 121.223 0.167 0.000 2.056 218 L HA -0.157 4.185 4.340 0.004 0.000 0.207 218 L C 2.291 179.334 176.870 0.288 0.000 1.078 218 L CA 1.374 56.336 54.840 0.204 0.000 0.749 218 L CB -0.669 41.574 42.059 0.306 0.000 0.901 218 L HN 0.335 nan 8.230 nan 0.000 0.433 219 Y N 1.421 121.799 120.300 0.129 0.000 2.128 219 Y HA -0.336 4.216 4.550 0.004 0.000 0.284 219 Y C 2.289 178.278 175.900 0.148 0.000 1.154 219 Y CA 1.936 60.091 58.100 0.091 0.000 1.149 219 Y CB -0.298 38.179 38.460 0.028 0.000 0.976 219 Y HN 0.224 nan 8.280 nan 0.000 0.505 220 D N -0.468 119.969 120.400 0.062 0.000 2.123 220 D HA -0.180 4.463 4.640 0.004 0.000 0.196 220 D C 2.333 178.586 176.300 -0.079 0.000 0.992 220 D CA 1.890 55.865 54.000 -0.041 0.000 0.833 220 D CB -0.398 40.416 40.800 0.024 0.000 0.954 220 D HN 0.413 nan 8.370 nan 0.000 0.455 221 S N -0.351 115.314 115.700 -0.059 0.000 2.383 221 S HA -0.157 4.315 4.470 0.004 0.000 0.227 221 S C 1.858 176.543 174.600 0.141 0.000 1.026 221 S CA 0.480 58.677 58.200 -0.006 0.000 0.981 221 S CB -0.468 62.691 63.200 -0.068 0.000 0.818 221 S HN 0.394 nan 8.310 nan 0.000 0.472 222 Y N 2.600 122.948 120.300 0.080 0.000 2.114 222 Y HA -0.175 4.378 4.550 0.004 0.000 0.284 222 Y C 2.030 177.868 175.900 -0.104 0.000 1.143 222 Y CA 1.360 59.427 58.100 -0.054 0.000 1.135 222 Y CB -0.320 38.093 38.460 -0.078 0.000 0.980 222 Y HN 0.066 nan 8.280 nan 0.000 0.499 223 I N 1.118 121.678 120.570 -0.017 0.000 2.185 223 I HA -0.354 3.819 4.170 0.004 0.000 0.246 223 I C 2.388 178.430 176.117 -0.126 0.000 1.088 223 I CA 1.853 63.079 61.300 -0.123 0.000 1.347 223 I CB -1.317 36.535 38.000 -0.246 0.000 1.041 223 I HN 0.323 nan 8.210 nan 0.000 0.415 224 K N 0.335 120.659 120.400 -0.128 0.000 2.097 224 K HA -0.088 4.234 4.320 0.004 0.000 0.205 224 K C 2.220 178.699 176.600 -0.202 0.000 1.050 224 K CA 1.508 57.718 56.287 -0.128 0.000 0.938 224 K CB 0.147 32.586 32.500 -0.101 0.000 0.718 224 K HN 0.161 nan 8.250 nan 0.000 0.442 225 S N -0.329 115.164 115.700 -0.345 0.000 2.439 225 S HA 0.088 4.561 4.470 0.004 0.000 0.224 225 S C -0.158 174.017 174.600 -0.709 0.000 1.029 225 S CA 0.358 58.199 58.200 -0.599 0.000 0.946 225 S CB 0.136 62.798 63.200 -0.897 0.000 0.797 225 S HN 0.098 nan 8.310 nan 0.000 0.504 226 F N 1.527 121.297 119.950 -0.301 0.000 2.366 226 F HA 0.422 4.951 4.527 0.004 0.000 0.366 226 F C -2.046 173.609 175.800 -0.241 0.000 1.096 226 F CA -2.683 55.111 58.000 -0.344 0.000 1.060 226 F CB 0.948 39.565 39.000 -0.639 0.000 1.282 226 F HN -0.072 nan 8.300 nan 0.000 0.450 227 P HA -0.154 nan 4.420 nan 0.000 0.215 227 P C 0.285 177.588 177.300 0.004 0.000 1.153 227 P CA 0.959 64.051 63.100 -0.012 0.000 0.853 227 P CB 0.415 32.107 31.700 -0.013 0.000 0.788 228 L N 1.050 122.279 121.223 0.010 0.000 2.288 228 L HA 0.280 4.622 4.340 0.004 0.000 0.283 228 L C 0.302 177.174 176.870 0.004 0.000 1.072 228 L CA -0.417 54.431 54.840 0.013 0.000 0.862 228 L CB -0.428 41.641 42.059 0.016 0.000 1.245 228 L HN -0.045 nan 8.230 nan 0.000 0.432 229 T N 0.206 114.783 114.554 0.038 0.000 2.824 229 T HA 0.248 4.600 4.350 0.004 0.000 0.277 229 T C 1.068 175.835 174.700 0.112 0.000 0.975 229 T CA -0.429 61.726 62.100 0.091 0.000 0.966 229 T CB 1.078 70.051 68.868 0.175 0.000 1.054 229 T HN 0.589 nan 8.240 nan 0.000 0.533 230 K N 0.145 120.645 120.400 0.166 0.000 2.057 230 K HA -0.041 4.281 4.320 0.004 0.000 0.206 230 K C 2.474 179.142 176.600 0.113 0.000 1.050 230 K CA 1.147 57.515 56.287 0.135 0.000 0.935 230 K CB -0.846 31.743 32.500 0.149 0.000 0.715 230 K HN 0.708 nan 8.250 nan 0.000 0.439 231 A N 1.515 124.411 122.820 0.127 0.000 1.883 231 A HA -0.226 4.096 4.320 0.004 0.000 0.217 231 A C 1.942 179.573 177.584 0.079 0.000 1.186 231 A CA 1.912 54.008 52.037 0.099 0.000 0.624 231 A CB -0.414 18.655 19.000 0.115 0.000 0.822 231 A HN 0.318 nan 8.150 nan 0.000 0.444 232 K N -0.531 119.918 120.400 0.081 0.000 2.025 232 K HA -0.018 4.305 4.320 0.004 0.000 0.207 232 K C 2.356 178.991 176.600 0.057 0.000 1.049 232 K CA 1.115 57.440 56.287 0.062 0.000 0.933 232 K CB -0.339 32.196 32.500 0.057 0.000 0.714 232 K HN 0.437 nan 8.250 nan 0.000 0.438 233 A N 1.303 124.163 122.820 0.067 0.000 1.902 233 A HA -0.181 4.142 4.320 0.004 0.000 0.217 233 A C 2.070 179.694 177.584 0.066 0.000 1.181 233 A CA 1.533 53.613 52.037 0.072 0.000 0.623 233 A CB -0.357 18.692 19.000 0.082 0.000 0.818 233 A HN 0.083 nan 8.150 nan 0.000 0.443 234 R N -0.219 120.319 120.500 0.063 0.000 2.115 234 R HA 0.048 4.390 4.340 0.004 0.000 0.230 234 R C 2.179 178.497 176.300 0.030 0.000 1.111 234 R CA 1.309 57.438 56.100 0.049 0.000 0.976 234 R CB -0.913 29.417 30.300 0.051 0.000 0.870 234 R HN 0.494 nan 8.270 nan 0.000 0.445 235 A N -0.449 122.390 122.820 0.031 0.000 2.119 235 A HA -0.013 4.309 4.320 0.004 0.000 0.217 235 A C 1.950 179.538 177.584 0.007 0.000 1.153 235 A CA 0.919 52.967 52.037 0.019 0.000 0.692 235 A CB -0.349 18.666 19.000 0.024 0.000 0.799 235 A HN 0.244 nan 8.150 nan 0.000 0.458 236 I N -1.054 119.522 120.570 0.010 0.000 2.429 236 I HA -0.080 4.093 4.170 0.004 0.000 0.247 236 I C 2.161 178.248 176.117 -0.049 0.000 1.099 236 I CA 0.565 61.861 61.300 -0.008 0.000 1.422 236 I CB -0.193 37.819 38.000 0.019 0.000 1.112 236 I HN 0.211 nan 8.210 nan 0.000 0.430 237 L N 0.455 121.660 121.223 -0.030 0.000 2.093 237 L HA -0.166 4.176 4.340 0.004 0.000 0.208 237 L C 2.650 179.473 176.870 -0.078 0.000 1.085 237 L CA 1.888 56.686 54.840 -0.069 0.000 0.755 237 L CB -0.853 41.217 42.059 0.019 0.000 0.904 237 L HN 0.428 nan 8.230 nan 0.000 0.435 238 T N -3.432 111.099 114.554 -0.039 0.000 3.067 238 T HA 0.179 4.532 4.350 0.004 0.000 0.257 238 T C 1.209 175.881 174.700 -0.046 0.000 1.105 238 T CA 0.378 62.457 62.100 -0.036 0.000 1.104 238 T CB 0.116 68.976 68.868 -0.014 0.000 0.925 238 T HN 0.426 nan 8.240 nan 0.000 0.498 239 G N 1.765 110.535 108.800 -0.050 0.000 2.623 239 G HA2 -0.200 3.763 3.960 0.004 0.000 0.281 239 G HA3 -0.200 3.763 3.960 0.004 0.000 0.281 239 G C -0.260 174.622 174.900 -0.029 0.000 1.087 239 G CA -0.077 44.994 45.100 -0.049 0.000 1.244 239 G HN 0.632 nan 8.290 nan 0.000 0.544 240 K N 1.220 121.610 120.400 -0.018 0.000 2.655 240 K HA 0.511 4.834 4.320 0.004 0.000 0.213 240 K C 0.002 176.599 176.600 -0.005 0.000 1.126 240 K CA -0.003 56.279 56.287 -0.009 0.000 1.076 240 K CB 0.353 32.851 32.500 -0.002 0.000 1.644 240 K HN 0.399 nan 8.250 nan 0.000 0.523 245 S N 1.955 117.671 115.700 0.027 0.000 2.542 245 S HA 0.803 5.276 4.470 0.004 0.000 0.276 245 S C -2.962 171.670 174.600 0.053 0.000 1.148 245 S CA -0.584 57.629 58.200 0.022 0.000 0.886 245 S CB 1.687 64.891 63.200 0.006 0.000 1.109 245 S HN 0.861 nan 8.310 nan 0.000 0.458 246 P HA 0.314 nan 4.420 nan 0.000 0.278 246 P C -0.888 176.513 177.300 0.169 0.000 1.238 246 P CA -0.389 62.788 63.100 0.128 0.000 0.794 246 P CB 0.220 32.007 31.700 0.145 0.000 0.955 247 F N 2.962 122.965 119.950 0.087 0.000 2.504 247 F HA 0.176 4.706 4.527 0.004 0.000 0.369 247 F C -0.135 175.764 175.800 0.165 0.000 1.082 247 F CA -0.149 57.912 58.000 0.102 0.000 1.216 247 F CB 0.594 39.638 39.000 0.074 0.000 1.108 247 F HN 0.024 nan 8.300 nan 0.000 0.554 248 V N 8.127 127.867 119.914 -0.290 0.000 2.465 248 V HA 0.235 4.358 4.120 0.004 0.000 0.279 248 V C 0.240 176.323 176.094 -0.018 0.000 1.045 248 V CA -0.590 61.726 62.300 0.026 0.000 0.938 248 V CB 1.373 33.261 31.823 0.108 0.000 0.986 248 V HN 0.560 nan 8.190 nan 0.000 0.467 249 I N 6.082 126.729 120.570 0.129 0.000 2.388 249 I HA 0.263 4.435 4.170 0.004 0.000 0.281 249 I C 0.275 176.282 176.117 -0.184 0.000 1.046 249 I CA -0.262 60.994 61.300 -0.073 0.000 1.187 249 I CB 0.475 38.489 38.000 0.024 0.000 1.351 249 I HN 0.841 nan 8.210 nan 0.000 0.472 250 Y N 2.847 122.989 120.300 -0.263 0.000 2.444 250 Y HA 0.393 4.945 4.550 0.004 0.000 0.252 250 Y C 0.108 175.859 175.900 -0.247 0.000 1.091 250 Y CA -0.628 57.373 58.100 -0.165 0.000 1.276 250 Y CB 0.179 38.602 38.460 -0.062 0.000 1.170 250 Y HN 0.466 nan 8.280 nan 0.000 0.517 251 D N -1.497 118.365 120.400 -0.896 0.000 2.825 251 D HA 0.136 4.779 4.640 0.004 0.000 0.327 251 D C 0.482 176.363 176.300 -0.699 0.000 1.277 251 D CA -0.699 52.950 54.000 -0.586 0.000 0.950 251 D CB 0.565 41.256 40.800 -0.182 0.000 1.438 251 D HN -0.042 nan 8.370 nan 0.000 0.526 252 M N 0.455 119.944 119.600 -0.186 0.000 2.175 252 M HA 0.075 4.558 4.480 0.004 0.000 0.264 252 M C 1.520 177.747 176.300 -0.121 0.000 1.063 252 M CA 1.591 56.861 55.300 -0.051 0.000 1.119 252 M CB -0.885 31.768 32.600 0.088 0.000 1.377 252 M HN 0.486 nan 8.290 nan 0.000 0.415 253 N N -0.849 117.763 118.700 -0.146 0.000 2.043 253 N HA -0.180 4.562 4.740 0.004 0.000 0.193 253 N C 1.586 177.012 175.510 -0.140 0.000 1.037 253 N CA 1.819 54.801 53.050 -0.113 0.000 0.851 253 N CB -0.056 38.379 38.487 -0.086 0.000 1.027 253 N HN 0.446 nan 8.380 nan 0.000 0.422 254 S N 1.311 116.813 115.700 -0.329 0.000 2.368 254 S HA -0.145 4.328 4.470 0.004 0.000 0.225 254 S C 2.012 176.601 174.600 -0.019 0.000 1.030 254 S CA 0.656 58.718 58.200 -0.231 0.000 0.999 254 S CB -0.696 62.079 63.200 -0.709 0.000 0.844 254 S HN 0.228 nan 8.310 nan 0.000 0.459 255 L N 1.219 122.316 121.223 -0.211 0.000 1.978 255 L HA -0.102 4.240 4.340 0.004 0.000 0.218 255 L C 2.476 179.353 176.870 0.011 0.000 1.075 255 L CA 2.117 56.909 54.840 -0.080 0.000 0.767 255 L CB -0.935 41.063 42.059 -0.102 0.000 0.890 255 L HN 0.195 nan 8.230 nan 0.000 0.434 256 M N -1.192 118.403 119.600 -0.009 0.000 2.088 256 M HA -0.306 4.176 4.480 0.004 0.000 0.256 256 M C 2.356 178.659 176.300 0.006 0.000 1.071 256 M CA 2.670 57.972 55.300 0.004 0.000 1.097 256 M CB -0.706 31.894 32.600 0.001 0.000 1.315 256 M HN 0.507 nan 8.290 nan 0.000 0.406 257 M N -0.983 118.633 119.600 0.026 0.000 2.132 257 M HA -0.041 4.442 4.480 0.004 0.000 0.263 257 M C 2.007 178.189 176.300 -0.197 0.000 1.065 257 M CA 1.998 57.296 55.300 -0.003 0.000 1.122 257 M CB -0.633 32.046 32.600 0.133 0.000 1.365 257 M HN 0.313 nan 8.290 nan 0.000 0.411 258 G N 0.167 108.839 108.800 -0.214 0.000 2.469 258 G HA2 -0.260 3.702 3.960 0.004 0.000 0.219 258 G HA3 -0.260 3.702 3.960 0.004 0.000 0.219 258 G C 1.287 176.186 174.900 -0.001 0.000 1.150 258 G CA 1.260 46.134 45.100 -0.377 0.000 0.763 258 G HN 0.625 nan 8.290 nan 0.000 0.561 259 E N -0.251 120.015 120.200 0.109 0.000 2.204 259 E HA -0.093 4.259 4.350 0.004 0.000 0.194 259 E C 1.980 178.626 176.600 0.076 0.000 0.989 259 E CA 0.947 57.450 56.400 0.172 0.000 0.824 259 E CB 0.006 29.711 29.700 0.008 0.000 0.756 259 E HN 0.418 nan 8.360 nan 0.000 0.477 260 D N 0.277 120.663 120.400 -0.022 0.000 2.216 260 D HA -0.064 4.579 4.640 0.004 0.000 0.208 260 D C 1.789 178.035 176.300 -0.089 0.000 0.960 260 D CA 0.838 54.809 54.000 -0.049 0.000 0.861 260 D CB 0.230 41.002 40.800 -0.048 0.000 0.985 260 D HN -0.084 nan 8.370 nan 0.000 0.493 261 K N -0.301 119.992 120.400 -0.178 0.000 1.995 261 K HA 0.052 4.374 4.320 0.004 0.000 0.207 261 K C 0.536 177.014 176.600 -0.203 0.000 1.041 261 K CA 0.469 56.619 56.287 -0.228 0.000 0.942 261 K CB -0.003 32.237 32.500 -0.432 0.000 0.731 261 K HN 0.117 nan 8.250 nan 0.000 0.439 262 I N 1.266 121.681 120.570 -0.258 0.000 2.720 262 I HA -0.001 4.172 4.170 0.004 0.000 0.287 262 I C 1.743 177.709 176.117 -0.251 0.000 1.090 262 I CA -0.059 61.057 61.300 -0.307 0.000 1.384 262 I CB 1.321 38.998 38.000 -0.538 0.000 1.420 262 I HN 0.229 nan 8.210 nan 0.000 0.575 263 K N 5.035 125.283 120.400 -0.254 0.000 1.977 263 K HA -0.118 4.205 4.320 0.004 0.000 0.218 263 K C 0.696 177.262 176.600 -0.055 0.000 1.051 263 K CA 1.439 57.639 56.287 -0.145 0.000 0.953 263 K CB -0.925 31.500 32.500 -0.126 0.000 0.727 263 K HN 0.628 nan 8.250 nan 0.000 0.445 264 F N -1.506 118.409 119.950 -0.058 0.000 2.062 264 F HA -0.134 4.395 4.527 0.004 0.000 0.408 264 F C 1.592 177.330 175.800 -0.103 0.000 1.169 264 F CA 0.336 58.300 58.000 -0.061 0.000 1.332 264 F CB -1.004 37.898 39.000 -0.164 0.000 2.100 264 F HN 0.480 nan 8.300 nan 0.000 0.732 265 K N 3.243 123.749 120.400 0.178 0.000 2.366 265 K HA -0.099 4.223 4.320 0.004 0.000 0.198 265 K C 1.539 178.116 176.600 -0.039 0.000 1.044 265 K CA 1.450 57.745 56.287 0.015 0.000 0.973 265 K CB -0.842 31.638 32.500 -0.033 0.000 0.767 265 K HN 0.916 nan 8.250 nan 0.000 0.475 266 H N -0.066 119.061 119.070 0.095 0.000 2.502 266 H HA 0.096 4.655 4.556 0.004 0.000 0.283 266 H C 1.114 176.472 175.328 0.050 0.000 1.015 266 H CA 0.599 56.723 56.048 0.128 0.000 1.298 266 H CB -0.509 29.406 29.762 0.256 0.000 1.411 266 H HN 0.568 nan 8.280 nan 0.000 0.556 276 E N 2.552 122.725 120.200 -0.046 0.000 2.437 276 E HA 0.000 4.352 4.350 0.004 0.000 0.263 276 E C 0.425 176.964 176.600 -0.103 0.000 1.030 276 E CA -0.361 56.002 56.400 -0.063 0.000 0.934 276 E CB 0.902 30.562 29.700 -0.068 0.000 0.943 276 E HN 0.269 nan 8.360 nan 0.000 0.444 277 V N 3.845 123.711 119.914 -0.081 0.000 2.231 277 V HA -0.359 3.764 4.120 0.004 0.000 0.248 277 V C 2.411 178.397 176.094 -0.179 0.000 1.054 277 V CA 2.730 64.984 62.300 -0.077 0.000 1.015 277 V CB -1.144 30.681 31.823 0.004 0.000 0.638 277 V HN 0.910 nan 8.190 nan 0.000 0.444 278 A N -0.132 122.525 122.820 -0.272 0.000 1.948 278 A HA -0.202 4.121 4.320 0.004 0.000 0.220 278 A C 2.124 179.237 177.584 -0.786 0.000 1.177 278 A CA 2.039 53.773 52.037 -0.505 0.000 0.636 278 A CB -0.522 18.118 19.000 -0.599 0.000 0.815 278 A HN 0.446 nan 8.150 nan 0.000 0.449 279 I N -0.721 119.449 120.570 -0.666 0.000 2.142 279 I HA -0.184 3.989 4.170 0.004 0.000 0.240 279 I C 2.509 178.453 176.117 -0.288 0.000 1.078 279 I CA 1.656 62.664 61.300 -0.485 0.000 1.343 279 I CB -1.422 36.416 38.000 -0.270 0.000 1.046 279 I HN 0.354 nan 8.210 nan 0.000 0.405 280 R N 0.642 120.996 120.500 -0.244 0.000 2.103 280 R HA -0.170 4.173 4.340 0.004 0.000 0.242 280 R C 2.350 178.364 176.300 -0.478 0.000 1.142 280 R CA 1.562 57.499 56.100 -0.271 0.000 0.960 280 R CB -0.229 29.975 30.300 -0.159 0.000 0.858 280 R HN 0.317 nan 8.270 nan 0.000 0.439 281 I N -0.839 119.535 120.570 -0.326 0.000 2.252 281 I HA -0.267 3.905 4.170 0.004 0.000 0.245 281 I C 2.005 178.040 176.117 -0.137 0.000 1.102 281 I CA 1.112 62.276 61.300 -0.225 0.000 1.385 281 I CB -0.242 37.740 38.000 -0.030 0.000 1.064 281 I HN 0.160 nan 8.210 nan 0.000 0.414 282 F N 1.453 121.238 119.950 -0.275 0.000 2.206 282 F HA -0.178 4.352 4.527 0.004 0.000 0.298 282 F C 2.604 178.213 175.800 -0.318 0.000 1.090 282 F CA 1.459 59.302 58.000 -0.261 0.000 1.323 282 F CB -0.136 38.668 39.000 -0.327 0.000 1.028 282 F HN 0.013 nan 8.300 nan 0.000 0.492 283 Q N -0.182 119.443 119.800 -0.292 0.000 2.079 283 Q HA -0.111 4.231 4.340 0.004 0.000 0.200 283 Q C 2.531 177.937 176.000 -0.989 0.000 0.974 283 Q CA 1.268 56.665 55.803 -0.677 0.000 0.840 283 Q CB -0.803 27.580 28.738 -0.593 0.000 0.898 283 Q HN 0.570 nan 8.270 nan 0.000 0.430 284 G N 0.552 109.007 108.800 -0.575 0.000 2.442 284 G HA2 -0.332 3.630 3.960 0.004 0.000 0.219 284 G HA3 -0.332 3.630 3.960 0.004 0.000 0.219 284 G C 1.602 176.409 174.900 -0.154 0.000 1.141 284 G CA 0.996 45.947 45.100 -0.248 0.000 0.763 284 G HN 0.462 nan 8.290 nan 0.000 0.554 285 C N -0.435 118.715 119.300 -0.249 0.000 2.446 285 C HA -0.009 4.454 4.460 0.004 0.000 0.277 285 C C 2.802 177.642 174.990 -0.251 0.000 1.275 285 C CA 1.689 60.589 59.018 -0.196 0.000 1.727 285 C CB -0.638 26.979 27.740 -0.205 0.000 2.010 285 C HN 0.506 nan 8.230 nan 0.000 0.486 286 Q N -0.024 119.523 119.800 -0.421 0.000 2.050 286 Q HA -0.113 4.230 4.340 0.004 0.000 0.202 286 Q C 1.891 177.823 176.000 -0.114 0.000 0.980 286 Q CA 2.140 57.752 55.803 -0.317 0.000 0.840 286 Q CB -0.667 27.833 28.738 -0.396 0.000 0.898 286 Q HN 0.652 nan 8.270 nan 0.000 0.424 287 F N 0.074 119.903 119.950 -0.201 0.000 2.120 287 F HA -0.138 4.391 4.527 0.004 0.000 0.300 287 F C 2.425 178.190 175.800 -0.058 0.000 1.095 287 F CA 1.505 59.325 58.000 -0.299 0.000 1.249 287 F CB -0.836 37.927 39.000 -0.394 0.000 0.995 287 F HN 0.138 nan 8.300 nan 0.000 0.480 288 R N 0.243 120.821 120.500 0.130 0.000 2.090 288 R HA -0.044 4.298 4.340 0.004 0.000 0.228 288 R C 2.281 178.599 176.300 0.030 0.000 1.110 288 R CA 1.506 57.656 56.100 0.084 0.000 0.973 288 R CB -0.757 29.582 30.300 0.065 0.000 0.869 288 R HN 0.066 nan 8.270 nan 0.000 0.440 289 S N -0.514 115.171 115.700 -0.024 0.000 2.368 289 S HA -0.105 4.368 4.470 0.004 0.000 0.225 289 S C 1.835 176.418 174.600 -0.027 0.000 1.030 289 S CA 1.382 59.529 58.200 -0.088 0.000 0.999 289 S CB -0.229 62.871 63.200 -0.168 0.000 0.844 289 S HN 0.149 nan 8.310 nan 0.000 0.459 290 V N 1.796 121.760 119.914 0.083 0.000 2.407 290 V HA -0.166 3.957 4.120 0.004 0.000 0.248 290 V C 2.333 178.484 176.094 0.095 0.000 1.055 290 V CA 1.551 63.927 62.300 0.126 0.000 1.049 290 V CB -0.586 31.428 31.823 0.319 0.000 0.662 290 V HN 0.492 nan 8.190 nan 0.000 0.455 291 E N 0.166 120.436 120.200 0.116 0.000 2.077 291 E HA -0.210 4.143 4.350 0.004 0.000 0.193 291 E C 2.365 178.985 176.600 0.034 0.000 0.989 291 E CA 1.308 57.751 56.400 0.072 0.000 0.800 291 E CB -0.286 29.458 29.700 0.073 0.000 0.746 291 E HN 0.607 nan 8.360 nan 0.000 0.452 292 A N 0.990 123.821 122.820 0.017 0.000 1.902 292 A HA -0.161 4.162 4.320 0.004 0.000 0.217 292 A C 2.504 180.100 177.584 0.020 0.000 1.181 292 A CA 1.224 53.267 52.037 0.010 0.000 0.623 292 A CB -0.733 18.237 19.000 -0.049 0.000 0.818 292 A HN 0.122 nan 8.150 nan 0.000 0.443 293 V N 0.270 120.176 119.914 -0.014 0.000 2.324 293 V HA -0.318 3.804 4.120 0.004 0.000 0.250 293 V C 2.699 178.794 176.094 0.002 0.000 1.060 293 V CA 2.200 64.491 62.300 -0.016 0.000 1.042 293 V CB -0.783 31.019 31.823 -0.036 0.000 0.650 293 V HN 0.580 nan 8.190 nan 0.000 0.450 294 Q N -0.314 119.486 119.800 -0.001 0.000 2.172 294 Q HA -0.159 4.184 4.340 0.004 0.000 0.200 294 Q C 2.168 178.149 176.000 -0.032 0.000 0.964 294 Q CA 1.289 57.083 55.803 -0.014 0.000 0.855 294 Q CB -0.282 28.446 28.738 -0.016 0.000 0.918 294 Q HN 0.739 nan 8.270 nan 0.000 0.444 295 E N 0.388 120.577 120.200 -0.019 0.000 2.072 295 E HA -0.088 4.264 4.350 0.004 0.000 0.191 295 E C 2.084 178.626 176.600 -0.096 0.000 0.985 295 E CA 0.662 57.006 56.400 -0.093 0.000 0.801 295 E CB -0.077 29.620 29.700 -0.004 0.000 0.750 295 E HN 0.309 nan 8.360 nan 0.000 0.452 296 I N 1.041 121.688 120.570 0.129 0.000 2.252 296 I HA -0.237 3.936 4.170 0.004 0.000 0.245 296 I C 2.366 178.522 176.117 0.065 0.000 1.102 296 I CA 1.048 62.476 61.300 0.213 0.000 1.385 296 I CB -0.413 37.688 38.000 0.167 0.000 1.064 296 I HN 0.091 nan 8.210 nan 0.000 0.414 297 T N 0.045 114.597 114.554 -0.002 0.000 2.684 297 T HA -0.256 4.097 4.350 0.004 0.000 0.267 297 T C 1.803 176.453 174.700 -0.084 0.000 1.036 297 T CA 1.772 63.846 62.100 -0.044 0.000 1.148 297 T CB -0.280 68.581 68.868 -0.012 0.000 0.863 297 T HN 0.446 nan 8.240 nan 0.000 0.436 298 E N -0.185 119.964 120.200 -0.086 0.000 2.038 298 E HA -0.223 4.130 4.350 0.004 0.000 0.195 298 E C 2.074 178.591 176.600 -0.138 0.000 1.000 298 E CA 1.260 57.593 56.400 -0.111 0.000 0.803 298 E CB -0.315 29.303 29.700 -0.137 0.000 0.750 298 E HN 0.586 nan 8.360 nan 0.000 0.448 299 Y N 0.873 120.995 120.300 -0.296 0.000 2.114 299 Y HA -0.288 4.264 4.550 0.004 0.000 0.282 299 Y C 2.104 177.892 175.900 -0.187 0.000 1.165 299 Y CA 1.993 59.938 58.100 -0.259 0.000 1.148 299 Y CB -0.779 37.511 38.460 -0.283 0.000 0.972 299 Y HN 0.175 nan 8.280 nan 0.000 0.504 300 A N 0.410 123.030 122.820 -0.335 0.000 1.883 300 A HA -0.257 4.065 4.320 0.004 0.000 0.217 300 A C 2.199 179.364 177.584 -0.698 0.000 1.186 300 A CA 2.172 53.798 52.037 -0.686 0.000 0.624 300 A CB -0.683 17.778 19.000 -0.898 0.000 0.822 300 A HN 0.553 nan 8.150 nan 0.000 0.444 301 K N 0.317 120.498 120.400 -0.366 0.000 2.360 301 K HA -0.088 4.234 4.320 0.004 0.000 0.201 301 K C 1.904 178.473 176.600 -0.052 0.000 1.046 301 K CA 1.274 57.522 56.287 -0.067 0.000 0.945 301 K CB -0.145 32.365 32.500 0.016 0.000 0.750 301 K HN 0.668 nan 8.250 nan 0.000 0.464 302 S N 0.270 115.866 115.700 -0.174 0.000 2.575 302 S HA 0.105 4.577 4.470 0.004 0.000 0.215 302 S C 0.659 175.249 174.600 -0.017 0.000 0.966 302 S CA -0.409 57.739 58.200 -0.086 0.000 0.911 302 S CB -0.201 62.895 63.200 -0.173 0.000 0.780 302 S HN 0.078 nan 8.310 nan 0.000 0.514 303 I N 3.416 123.897 120.570 -0.147 0.000 2.505 303 I HA 0.251 4.423 4.170 0.004 0.000 0.287 303 I C -2.424 173.740 176.117 0.077 0.000 1.104 303 I CA -2.282 58.991 61.300 -0.044 0.000 1.387 303 I CB 0.449 38.387 38.000 -0.104 0.000 1.404 303 I HN 0.020 nan 8.210 nan 0.000 0.528 304 P HA 0.036 nan 4.420 nan 0.000 0.264 304 P C 0.886 178.221 177.300 0.058 0.000 1.193 304 P CA 0.696 63.808 63.100 0.020 0.000 0.763 304 P CB 0.705 32.369 31.700 -0.060 0.000 0.810 305 G N 2.509 111.343 108.800 0.058 0.000 2.284 305 G HA2 -0.379 3.583 3.960 0.004 0.000 0.230 305 G HA3 -0.379 3.583 3.960 0.004 0.000 0.230 305 G C 0.910 175.853 174.900 0.073 0.000 1.021 305 G CA 0.205 45.336 45.100 0.052 0.000 0.619 305 G HN 0.493 nan 8.290 nan 0.000 0.510 306 F N 2.252 122.196 119.950 -0.009 0.000 2.095 306 F HA -0.027 4.502 4.527 0.004 0.000 0.298 306 F C 2.724 178.520 175.800 -0.006 0.000 1.104 306 F CA 3.170 61.166 58.000 -0.007 0.000 1.232 306 F CB -0.158 38.831 39.000 -0.017 0.000 0.987 306 F HN 0.495 nan 8.300 nan 0.000 0.475 307 V N -1.639 118.357 119.914 0.137 0.000 3.380 307 V HA -0.065 4.057 4.120 0.004 0.000 0.268 307 V C 1.235 177.306 176.094 -0.039 0.000 1.168 307 V CA 1.600 63.930 62.300 0.050 0.000 1.156 307 V CB -0.952 30.933 31.823 0.104 0.000 0.785 307 V HN 0.362 nan 8.190 nan 0.000 0.487 308 N N 0.587 119.256 118.700 -0.051 0.000 2.280 308 N HA 0.295 5.038 4.740 0.004 0.000 0.192 308 N C 0.513 175.968 175.510 -0.093 0.000 1.109 308 N CA 0.115 53.133 53.050 -0.055 0.000 0.855 308 N CB 0.279 38.749 38.487 -0.028 0.000 0.974 308 N HN 0.478 nan 8.380 nan 0.000 0.482 309 L N 1.049 122.171 121.223 -0.169 0.000 2.452 309 L HA 0.077 4.419 4.340 0.004 0.000 0.267 309 L C 0.731 177.506 176.870 -0.159 0.000 1.188 309 L CA -0.499 54.228 54.840 -0.188 0.000 0.821 309 L CB 0.254 42.123 42.059 -0.317 0.000 1.102 309 L HN 0.002 nan 8.230 nan 0.000 0.470 310 D N 0.637 120.969 120.400 -0.114 0.000 2.571 310 D HA -0.106 4.536 4.640 0.004 0.000 0.231 310 D C 0.802 177.038 176.300 -0.107 0.000 1.133 310 D CA -0.025 53.923 54.000 -0.086 0.000 0.862 310 D CB 0.791 41.555 40.800 -0.060 0.000 1.179 310 D HN 0.402 nan 8.370 nan 0.000 0.474 311 L N 4.121 125.298 121.223 -0.077 0.000 2.083 311 L HA -0.111 4.232 4.340 0.004 0.000 0.209 311 L C 1.366 178.208 176.870 -0.048 0.000 1.083 311 L CA 1.822 56.621 54.840 -0.068 0.000 0.752 311 L CB -0.746 41.291 42.059 -0.037 0.000 0.899 311 L HN 0.556 nan 8.230 nan 0.000 0.433 312 N N -0.386 118.294 118.700 -0.032 0.000 2.149 312 N HA -0.191 4.551 4.740 0.004 0.000 0.188 312 N C 1.288 176.794 175.510 -0.007 0.000 1.019 312 N CA 1.487 54.530 53.050 -0.010 0.000 0.857 312 N CB -0.175 38.309 38.487 -0.004 0.000 0.997 312 N HN 0.410 nan 8.380 nan 0.000 0.426 313 D N 0.490 120.866 120.400 -0.040 0.000 2.137 313 D HA -0.075 4.567 4.640 0.004 0.000 0.202 313 D C 1.902 178.159 176.300 -0.072 0.000 0.970 313 D CA 0.747 54.721 54.000 -0.043 0.000 0.837 313 D CB -0.227 40.531 40.800 -0.072 0.000 0.981 313 D HN 0.320 nan 8.370 nan 0.000 0.475 314 Q N 0.264 119.954 119.800 -0.184 0.000 2.077 314 Q HA -0.139 4.204 4.340 0.004 0.000 0.206 314 Q C 2.315 178.369 176.000 0.091 0.000 0.989 314 Q CA 1.220 56.883 55.803 -0.233 0.000 0.853 314 Q CB -0.148 28.398 28.738 -0.320 0.000 0.907 314 Q HN 0.169 nan 8.270 nan 0.000 0.418 315 V N 0.513 120.462 119.914 0.059 0.000 2.343 315 V HA -0.258 3.865 4.120 0.004 0.000 0.247 315 V C 2.212 178.367 176.094 0.100 0.000 1.051 315 V CA 2.168 64.516 62.300 0.081 0.000 1.036 315 V CB -0.876 30.973 31.823 0.043 0.000 0.654 315 V HN 0.446 nan 8.190 nan 0.000 0.451 316 T N 0.527 115.149 114.554 0.113 0.000 2.746 316 T HA -0.131 4.222 4.350 0.004 0.000 0.267 316 T C 1.888 176.753 174.700 0.274 0.000 1.039 316 T CA 1.562 63.780 62.100 0.198 0.000 1.142 316 T CB -0.303 68.677 68.868 0.187 0.000 0.866 316 T HN 0.303 nan 8.240 nan 0.000 0.444 317 L N 0.233 121.591 121.223 0.226 0.000 2.046 317 L HA -0.043 4.299 4.340 0.004 0.000 0.208 317 L C 2.478 179.498 176.870 0.249 0.000 1.077 317 L CA 1.130 56.126 54.840 0.260 0.000 0.747 317 L CB -0.577 41.674 42.059 0.319 0.000 0.896 317 L HN 0.252 nan 8.230 nan 0.000 0.432 318 L N -0.161 121.203 121.223 0.236 0.000 2.072 318 L HA -0.203 4.140 4.340 0.004 0.000 0.205 318 L C 2.740 179.662 176.870 0.086 0.000 1.079 318 L CA 1.194 56.125 54.840 0.152 0.000 0.752 318 L CB -0.501 41.647 42.059 0.149 0.000 0.906 318 L HN 0.257 nan 8.230 nan 0.000 0.436 319 K N 0.157 120.584 120.400 0.043 0.000 2.020 319 K HA -0.247 4.075 4.320 0.004 0.000 0.212 319 K C 1.990 178.500 176.600 -0.149 0.000 1.050 319 K CA 2.044 58.271 56.287 -0.100 0.000 0.929 319 K CB -0.314 32.050 32.500 -0.228 0.000 0.714 319 K HN 0.240 nan 8.250 nan 0.000 0.443 320 Y N -0.619 119.737 120.300 0.093 0.000 2.523 320 Y HA 0.128 4.681 4.550 0.005 0.000 0.279 320 Y C 2.251 178.204 175.900 0.090 0.000 1.139 320 Y CA 0.557 58.709 58.100 0.087 0.000 1.296 320 Y CB 0.417 38.912 38.460 0.059 0.000 1.045 320 Y HN 0.276 nan 8.280 nan 0.000 0.538 321 G N -0.541 108.381 108.800 0.203 0.000 2.608 321 G HA2 -0.097 3.865 3.960 0.004 0.000 0.210 321 G HA3 -0.097 3.865 3.960 0.004 0.000 0.210 321 G C 1.659 176.614 174.900 0.092 0.000 1.139 321 G CA 0.763 45.945 45.100 0.135 0.000 0.812 321 G HN 0.286 nan 8.290 nan 0.000 0.529 322 V N -1.124 118.834 119.914 0.072 0.000 2.392 322 V HA -0.213 3.910 4.120 0.004 0.000 0.249 322 V C 2.244 178.314 176.094 -0.039 0.000 1.059 322 V CA 2.420 64.720 62.300 0.001 0.000 1.051 322 V CB -1.211 30.585 31.823 -0.045 0.000 0.658 322 V HN 0.369 nan 8.190 nan 0.000 0.455 323 H N 0.821 119.882 119.070 -0.014 0.000 2.321 323 H HA -0.070 4.489 4.556 0.004 0.000 0.300 323 H C 2.466 177.806 175.328 0.020 0.000 1.087 323 H CA 2.338 58.379 56.048 -0.012 0.000 1.319 323 H CB -0.034 29.790 29.762 0.102 0.000 1.379 323 H HN 0.555 nan 8.280 nan 0.000 0.501 324 E N 0.035 120.343 120.200 0.179 0.000 2.077 324 E HA -0.160 4.193 4.350 0.004 0.000 0.193 324 E C 2.095 178.696 176.600 0.001 0.000 0.989 324 E CA 1.303 57.753 56.400 0.083 0.000 0.800 324 E CB -0.019 29.702 29.700 0.035 0.000 0.746 324 E HN 0.483 nan 8.360 nan 0.000 0.452 325 I N 0.811 121.363 120.570 -0.031 0.000 2.252 325 I HA -0.257 3.916 4.170 0.004 0.000 0.245 325 I C 2.313 178.346 176.117 -0.139 0.000 1.102 325 I CA 0.927 62.181 61.300 -0.076 0.000 1.385 325 I CB -0.194 37.776 38.000 -0.050 0.000 1.064 325 I HN 0.092 nan 8.210 nan 0.000 0.414 326 I N -0.157 120.289 120.570 -0.208 0.000 2.151 326 I HA -0.357 3.816 4.170 0.004 0.000 0.243 326 I C 2.380 178.268 176.117 -0.382 0.000 1.080 326 I CA 1.968 63.058 61.300 -0.350 0.000 1.339 326 I CB -0.435 37.248 38.000 -0.529 0.000 1.039 326 I HN 0.184 nan 8.210 nan 0.000 0.409 327 Y N 0.293 120.505 120.300 -0.148 0.000 2.263 327 Y HA -0.204 4.348 4.550 0.004 0.000 0.292 327 Y C 2.831 178.663 175.900 -0.113 0.000 1.130 327 Y CA 1.372 59.366 58.100 -0.176 0.000 1.179 327 Y CB -0.717 37.568 38.460 -0.292 0.000 0.998 327 Y HN 0.097 nan 8.280 nan 0.000 0.532 328 T N 0.362 114.914 114.554 -0.003 0.000 2.652 328 T HA -0.246 4.106 4.350 0.004 0.000 0.267 328 T C 1.810 176.507 174.700 -0.005 0.000 1.039 328 T CA 1.869 63.940 62.100 -0.048 0.000 1.153 328 T CB -0.330 68.558 68.868 0.033 0.000 0.863 328 T HN 0.318 nan 8.240 nan 0.000 0.428 329 M N 0.048 119.619 119.600 -0.048 0.000 2.349 329 M HA 0.123 4.605 4.480 0.004 0.000 0.266 329 M C 2.202 178.473 176.300 -0.050 0.000 1.076 329 M CA 0.665 55.919 55.300 -0.077 0.000 1.126 329 M CB -0.361 32.091 32.600 -0.247 0.000 1.392 329 M HN 0.136 nan 8.290 nan 0.000 0.440 330 L N 1.092 122.281 121.223 -0.056 0.000 2.131 330 L HA -0.065 4.277 4.340 0.004 0.000 0.210 330 L C 2.559 179.442 176.870 0.023 0.000 1.092 330 L CA 1.723 56.542 54.840 -0.035 0.000 0.759 330 L CB -0.662 41.360 42.059 -0.061 0.000 0.903 330 L HN 0.217 nan 8.230 nan 0.000 0.435 331 A N -1.602 121.265 122.820 0.080 0.000 1.978 331 A HA -0.202 4.120 4.320 0.004 0.000 0.220 331 A C 2.378 180.035 177.584 0.122 0.000 1.170 331 A CA 1.921 54.024 52.037 0.110 0.000 0.636 331 A CB -0.804 18.279 19.000 0.139 0.000 0.810 331 A HN 0.525 nan 8.150 nan 0.000 0.448 332 S N -0.234 115.536 115.700 0.116 0.000 2.423 332 S HA -0.007 4.466 4.470 0.004 0.000 0.231 332 S C 1.400 176.059 174.600 0.100 0.000 1.014 332 S CA 1.119 59.388 58.200 0.114 0.000 0.965 332 S CB -0.285 62.976 63.200 0.102 0.000 0.785 332 S HN 0.559 nan 8.310 nan 0.000 0.495 333 L N 0.329 121.602 121.223 0.084 0.000 2.592 333 L HA 0.291 4.634 4.340 0.004 0.000 0.227 333 L C 0.211 177.174 176.870 0.155 0.000 1.127 333 L CA 0.229 55.133 54.840 0.106 0.000 0.884 333 L CB -0.372 41.731 42.059 0.072 0.000 1.065 333 L HN 0.249 nan 8.230 nan 0.000 0.457 334 M N 0.364 120.052 119.600 0.146 0.000 2.535 334 M HA 0.350 4.833 4.480 0.004 0.000 0.314 334 M C -0.732 175.713 176.300 0.241 0.000 1.153 334 M CA -0.594 54.829 55.300 0.204 0.000 0.924 334 M CB 2.220 34.866 32.600 0.076 0.000 1.710 334 M HN 0.013 nan 8.290 nan 0.000 0.451 335 N N 0.804 119.705 118.700 0.336 0.000 3.283 335 N HA 0.380 5.122 4.740 0.004 0.000 0.338 335 N C -0.127 175.561 175.510 0.298 0.000 1.517 335 N CA -0.992 52.214 53.050 0.261 0.000 0.733 335 N CB 0.346 38.953 38.487 0.199 0.000 1.797 335 N HN 0.615 nan 8.380 nan 0.000 0.637 336 K N -1.603 118.904 120.400 0.179 0.000 2.362 336 K HA 0.001 4.324 4.320 0.004 0.000 0.200 336 K C -0.285 176.317 176.600 0.003 0.000 1.046 336 K CA 1.353 57.701 56.287 0.102 0.000 0.952 336 K CB -0.123 32.411 32.500 0.057 0.000 0.753 336 K HN 0.378 nan 8.250 nan 0.000 0.466 337 D N 0.424 120.886 120.400 0.102 0.000 2.366 337 D HA 0.146 4.788 4.640 0.004 0.000 0.205 337 D C 0.865 177.209 176.300 0.073 0.000 1.022 337 D CA 0.938 54.999 54.000 0.102 0.000 0.868 337 D CB 1.136 42.069 40.800 0.221 0.000 0.953 337 D HN 0.452 nan 8.370 nan 0.000 0.514 338 G N -0.394 108.501 108.800 0.158 0.000 2.336 338 G HA2 0.306 4.269 3.960 0.004 0.000 0.286 338 G HA3 0.306 4.269 3.960 0.004 0.000 0.286 338 G C -2.058 172.952 174.900 0.185 0.000 1.269 338 G CA -0.235 44.807 45.100 -0.097 0.000 0.873 338 G HN 0.056 nan 8.290 nan 0.000 0.494 339 V N 0.433 120.230 119.914 -0.195 0.000 2.709 339 V HA 0.697 4.820 4.120 0.004 0.000 0.308 339 V C -0.273 175.860 176.094 0.064 0.000 1.062 339 V CA -0.901 61.430 62.300 0.052 0.000 0.901 339 V CB 1.531 33.376 31.823 0.037 0.000 1.003 339 V HN 0.789 nan 8.190 nan 0.000 0.425 340 L N 7.059 128.440 121.223 0.263 0.000 2.455 340 L HA 0.418 4.761 4.340 0.004 0.000 0.272 340 L C 0.073 177.036 176.870 0.155 0.000 1.174 340 L CA 0.288 55.286 54.840 0.264 0.000 0.869 340 L CB 0.714 42.906 42.059 0.222 0.000 1.130 340 L HN 0.674 nan 8.230 nan 0.000 0.474 341 I N -0.520 120.147 120.570 0.162 0.000 3.108 341 I HA 0.497 4.669 4.170 0.004 0.000 0.312 341 I C 0.378 176.545 176.117 0.083 0.000 1.095 341 I CA -0.998 60.386 61.300 0.140 0.000 1.000 341 I CB 1.976 40.103 38.000 0.213 0.000 1.229 341 I HN 0.644 nan 8.210 nan 0.000 0.454 342 S N 0.636 116.361 115.700 0.041 0.000 3.292 342 S HA -0.234 4.238 4.470 0.004 0.000 0.360 342 S C 0.268 174.849 174.600 -0.033 0.000 0.930 342 S CA 1.184 59.347 58.200 -0.062 0.000 1.317 342 S CB -2.059 60.965 63.200 -0.294 0.000 0.920 342 S HN 1.050 nan 8.310 nan 0.000 0.540 343 E N -0.959 119.244 120.200 0.005 0.000 2.476 343 E HA -0.191 4.161 4.350 0.004 0.000 0.251 343 E C 1.147 177.760 176.600 0.023 0.000 1.130 343 E CA 1.127 57.532 56.400 0.008 0.000 0.736 343 E CB -2.110 27.584 29.700 -0.010 0.000 1.298 343 E HN 2.100 nan 8.360 nan 0.000 0.400 344 G N -0.356 108.474 108.800 0.050 0.000 2.199 344 G HA2 -0.441 3.522 3.960 0.004 0.000 0.254 344 G HA3 -0.441 3.522 3.960 0.004 0.000 0.254 344 G C 0.695 175.641 174.900 0.076 0.000 0.982 344 G CA 0.571 45.715 45.100 0.073 0.000 0.632 344 G HN 0.384 nan 8.290 nan 0.000 0.529 345 Q N 0.228 120.055 119.800 0.046 0.000 2.482 345 Q HA 0.407 4.749 4.340 0.004 0.000 0.209 345 Q C 1.392 177.454 176.000 0.102 0.000 0.961 345 Q CA 0.932 56.760 55.803 0.042 0.000 0.945 345 Q CB 0.254 28.976 28.738 -0.026 0.000 1.012 345 Q HN 0.801 nan 8.270 nan 0.000 0.515 346 G N -0.802 108.087 108.800 0.148 0.000 2.708 346 G HA2 0.549 4.512 3.960 0.004 0.000 0.289 346 G HA3 0.549 4.512 3.960 0.004 0.000 0.289 346 G C -2.090 173.015 174.900 0.342 0.000 1.416 346 G CA -0.592 44.663 45.100 0.257 0.000 0.829 346 G HN 0.073 nan 8.290 nan 0.000 0.480 347 F N 0.605 120.665 119.950 0.183 0.000 2.607 347 F HA 0.676 5.205 4.527 0.004 0.000 0.322 347 F C -0.660 175.255 175.800 0.191 0.000 1.176 347 F CA -0.987 57.111 58.000 0.163 0.000 0.977 347 F CB 2.171 41.242 39.000 0.118 0.000 1.242 347 F HN 0.501 nan 8.300 nan 0.000 0.465 348 M N 6.628 126.048 119.600 -0.301 0.000 2.205 348 M HA 0.387 4.869 4.480 0.004 0.000 0.344 348 M C -0.374 175.700 176.300 -0.376 0.000 1.085 348 M CA -0.459 54.755 55.300 -0.143 0.000 1.001 348 M CB 1.386 34.042 32.600 0.094 0.000 1.626 348 M HN 0.778 nan 8.290 nan 0.000 0.442 349 T N 1.297 115.766 114.554 -0.142 0.000 2.926 349 T HA 0.182 4.535 4.350 0.004 0.000 0.307 349 T C 0.961 175.614 174.700 -0.079 0.000 1.059 349 T CA -0.423 61.612 62.100 -0.109 0.000 1.122 349 T CB 1.058 69.989 68.868 0.105 0.000 0.972 349 T HN 0.953 nan 8.240 nan 0.000 0.545 350 R N 1.473 121.814 120.500 -0.265 0.000 2.091 350 R HA -0.125 4.217 4.340 0.004 0.000 0.238 350 R C 2.754 178.920 176.300 -0.223 0.000 1.136 350 R CA 2.082 57.879 56.100 -0.505 0.000 0.959 350 R CB -1.034 28.685 30.300 -0.968 0.000 0.856 350 R HN 0.930 nan 8.270 nan 0.000 0.437 351 E N 0.388 120.526 120.200 -0.103 0.000 2.077 351 E HA -0.237 4.116 4.350 0.004 0.000 0.193 351 E C 1.592 178.228 176.600 0.061 0.000 0.989 351 E CA 1.414 57.806 56.400 -0.015 0.000 0.800 351 E CB -0.977 28.741 29.700 0.031 0.000 0.746 351 E HN 0.542 nan 8.360 nan 0.000 0.452 352 F N 0.548 120.485 119.950 -0.022 0.000 2.234 352 F HA 0.060 4.590 4.527 0.004 0.000 0.299 352 F C 2.058 177.861 175.800 0.004 0.000 1.087 352 F CA 1.215 59.217 58.000 0.003 0.000 1.340 352 F CB -0.105 38.903 39.000 0.013 0.000 1.031 352 F HN 0.152 nan 8.300 nan 0.000 0.500 353 L N -0.276 120.835 121.223 -0.188 0.000 2.109 353 L HA -0.170 4.172 4.340 0.004 0.000 0.207 353 L C 2.506 179.266 176.870 -0.184 0.000 1.086 353 L CA 1.086 55.775 54.840 -0.252 0.000 0.760 353 L CB -0.696 41.297 42.059 -0.110 0.000 0.910 353 L HN -0.199 nan 8.230 nan 0.000 0.437 354 K N -0.357 119.971 120.400 -0.120 0.000 2.147 354 K HA -0.112 4.210 4.320 0.004 0.000 0.205 354 K C 2.325 178.891 176.600 -0.057 0.000 1.049 354 K CA 1.229 57.475 56.287 -0.069 0.000 0.936 354 K CB -0.652 31.815 32.500 -0.055 0.000 0.722 354 K HN 0.671 nan 8.250 nan 0.000 0.446 355 S N 0.366 116.015 115.700 -0.085 0.000 2.481 355 S HA 0.052 4.525 4.470 0.004 0.000 0.231 355 S C 0.884 175.441 174.600 -0.072 0.000 0.996 355 S CA 0.113 58.281 58.200 -0.054 0.000 0.942 355 S CB -0.682 62.512 63.200 -0.010 0.000 0.768 355 S HN 0.344 nan 8.310 nan 0.000 0.520 356 L N 2.821 123.965 121.223 -0.131 0.000 2.483 356 L HA 0.176 4.519 4.340 0.004 0.000 0.276 356 L C 0.912 177.803 176.870 0.035 0.000 1.213 356 L CA -0.560 54.236 54.840 -0.073 0.000 0.843 356 L CB 0.223 42.249 42.059 -0.055 0.000 1.107 356 L HN 0.406 nan 8.230 nan 0.000 0.487 357 R N 1.625 122.161 120.500 0.060 0.000 2.679 357 R HA 0.324 4.667 4.340 0.004 0.000 0.268 357 R C 0.013 176.395 176.300 0.137 0.000 1.044 357 R CA -0.495 55.656 56.100 0.084 0.000 1.105 357 R CB -0.104 30.241 30.300 0.074 0.000 0.989 357 R HN 0.496 nan 8.270 nan 0.000 0.447 358 K N 3.318 123.758 120.400 0.066 0.000 2.485 358 K HA 0.087 4.410 4.320 0.004 0.000 0.277 358 K C -1.636 174.951 176.600 -0.022 0.000 0.990 358 K CA -0.760 55.535 56.287 0.013 0.000 0.994 358 K CB -0.597 31.893 32.500 -0.016 0.000 0.906 358 K HN 0.778 nan 8.250 nan 0.000 0.488 359 P HA 0.165 nan 4.420 nan 0.000 0.257 359 P C 0.045 177.149 177.300 -0.326 0.000 1.325 359 P CA 0.199 63.110 63.100 -0.315 0.000 0.850 359 P CB -0.021 31.391 31.700 -0.480 0.000 1.324 360 F N 0.111 120.075 119.950 0.023 0.000 2.569 360 F HA 0.204 4.733 4.527 0.004 0.000 0.295 360 F C 2.573 178.536 175.800 0.271 0.000 1.115 360 F CA 0.857 58.979 58.000 0.203 0.000 1.450 360 F CB -0.870 38.188 39.000 0.097 0.000 1.107 360 F HN -0.014 nan 8.300 nan 0.000 0.563 361 G N -0.893 108.044 108.800 0.228 0.000 2.443 361 G HA2 -0.190 3.772 3.960 0.004 0.000 0.219 361 G HA3 -0.190 3.772 3.960 0.004 0.000 0.219 361 G C 1.280 176.218 174.900 0.064 0.000 1.131 361 G CA 0.880 46.038 45.100 0.098 0.000 0.775 361 G HN 0.213 nan 8.290 nan 0.000 0.547 362 D N -0.599 119.853 120.400 0.088 0.000 2.349 362 D HA 0.071 4.713 4.640 0.004 0.000 0.214 362 D C 1.820 178.192 176.300 0.119 0.000 1.063 362 D CA -0.276 53.764 54.000 0.067 0.000 0.847 362 D CB 0.220 41.043 40.800 0.038 0.000 0.933 362 D HN 0.423 nan 8.370 nan 0.000 0.513 363 F N -0.022 119.971 119.950 0.071 0.000 2.234 363 F HA 0.027 4.557 4.527 0.004 0.000 0.296 363 F C 1.719 177.622 175.800 0.172 0.000 1.089 363 F CA 0.827 58.902 58.000 0.124 0.000 1.343 363 F CB -0.198 38.902 39.000 0.166 0.000 1.040 363 F HN -0.201 nan 8.300 nan 0.000 0.498 364 M N 0.369 119.701 119.600 -0.448 0.000 2.501 364 M HA 0.040 4.523 4.480 0.004 0.000 0.261 364 M C 1.899 178.219 176.300 0.034 0.000 1.129 364 M CA 0.576 55.693 55.300 -0.305 0.000 1.126 364 M CB -0.774 31.568 32.600 -0.431 0.000 1.359 364 M HN 0.186 nan 8.290 nan 0.000 0.471 365 E N 0.696 120.946 120.200 0.083 0.000 2.070 365 E HA -0.171 4.181 4.350 0.004 0.000 0.197 365 E C -0.684 176.004 176.600 0.146 0.000 1.004 365 E CA 1.598 58.093 56.400 0.158 0.000 0.805 365 E CB -1.559 28.187 29.700 0.077 0.000 0.744 365 E HN 0.313 nan 8.360 nan 0.000 0.451 366 P HA -0.118 nan 4.420 nan 0.000 0.218 366 P C 1.043 178.383 177.300 0.067 0.000 1.148 366 P CA 1.455 64.592 63.100 0.063 0.000 0.822 366 P CB 0.057 31.769 31.700 0.020 0.000 0.784 367 K N -1.532 118.876 120.400 0.013 0.000 2.103 367 K HA -0.020 4.303 4.320 0.004 0.000 0.204 367 K C 1.726 178.330 176.600 0.008 0.000 1.052 367 K CA 1.162 57.435 56.287 -0.024 0.000 0.945 367 K CB -1.031 31.392 32.500 -0.130 0.000 0.722 367 K HN 0.077 nan 8.250 nan 0.000 0.443 368 F N 1.356 121.346 119.950 0.067 0.000 2.146 368 F HA -0.127 4.402 4.527 0.004 0.000 0.298 368 F C 2.174 178.011 175.800 0.061 0.000 1.096 368 F CA 1.150 59.184 58.000 0.057 0.000 1.275 368 F CB -0.264 38.748 39.000 0.019 0.000 1.008 368 F HN -0.007 nan 8.300 nan 0.000 0.480 369 E N -0.066 120.279 120.200 0.240 0.000 2.038 369 E HA -0.250 4.103 4.350 0.004 0.000 0.195 369 E C 2.054 178.740 176.600 0.144 0.000 1.000 369 E CA 1.381 57.877 56.400 0.160 0.000 0.803 369 E CB -0.947 28.833 29.700 0.132 0.000 0.750 369 E HN 0.371 nan 8.360 nan 0.000 0.448 370 F N 0.751 120.727 119.950 0.044 0.000 2.095 370 F HA -0.212 4.317 4.527 0.004 0.000 0.298 370 F C 2.023 177.876 175.800 0.089 0.000 1.104 370 F CA 1.886 59.908 58.000 0.038 0.000 1.232 370 F CB -0.593 38.389 39.000 -0.030 0.000 0.987 370 F HN 0.032 nan 8.300 nan 0.000 0.475 371 A N -0.024 122.721 122.820 -0.125 0.000 1.902 371 A HA -0.095 4.227 4.320 0.004 0.000 0.217 371 A C 2.324 179.856 177.584 -0.088 0.000 1.181 371 A CA 1.829 53.769 52.037 -0.162 0.000 0.623 371 A CB -1.395 17.621 19.000 0.026 0.000 0.818 371 A HN 0.306 nan 8.150 nan 0.000 0.443 372 V N 0.283 120.195 119.914 -0.002 0.000 2.343 372 V HA -0.292 3.830 4.120 0.004 0.000 0.247 372 V C 2.452 178.518 176.094 -0.046 0.000 1.051 372 V CA 2.438 64.746 62.300 0.014 0.000 1.036 372 V CB -0.672 31.186 31.823 0.059 0.000 0.654 372 V HN 0.592 nan 8.190 nan 0.000 0.451 373 K N -0.763 119.588 120.400 -0.080 0.000 2.057 373 K HA -0.166 4.157 4.320 0.004 0.000 0.206 373 K C 2.097 178.605 176.600 -0.154 0.000 1.050 373 K CA 1.768 57.998 56.287 -0.095 0.000 0.935 373 K CB -0.342 32.120 32.500 -0.062 0.000 0.715 373 K HN 0.411 nan 8.250 nan 0.000 0.439 374 F N 2.542 122.219 119.950 -0.456 0.000 2.163 374 F HA -0.095 4.434 4.527 0.004 0.000 0.297 374 F C 1.651 177.289 175.800 -0.270 0.000 1.094 374 F CA 1.240 58.958 58.000 -0.471 0.000 1.290 374 F CB -0.065 38.418 39.000 -0.861 0.000 1.017 374 F HN -0.010 nan 8.300 nan 0.000 0.483 375 N N 0.620 119.255 118.700 -0.107 0.000 2.381 375 N HA -0.073 4.669 4.740 0.004 0.000 0.182 375 N C 1.797 177.224 175.510 -0.138 0.000 1.025 375 N CA 1.006 54.000 53.050 -0.094 0.000 0.888 375 N CB -0.579 37.913 38.487 0.008 0.000 0.965 375 N HN 0.367 nan 8.380 nan 0.000 0.438 376 A N 0.470 123.202 122.820 -0.145 0.000 2.172 376 A HA 0.006 4.328 4.320 0.004 0.000 0.216 376 A C 2.063 179.539 177.584 -0.181 0.000 1.154 376 A CA 0.546 52.506 52.037 -0.128 0.000 0.701 376 A CB -0.474 18.466 19.000 -0.099 0.000 0.789 376 A HN 0.230 nan 8.150 nan 0.000 0.465 377 L N -1.267 119.780 121.223 -0.293 0.000 2.291 377 L HA -0.041 4.301 4.340 0.004 0.000 0.214 377 L C 0.403 177.086 176.870 -0.311 0.000 1.120 377 L CA 0.701 55.327 54.840 -0.356 0.000 0.799 377 L CB -0.605 41.127 42.059 -0.544 0.000 0.925 377 L HN 0.475 nan 8.230 nan 0.000 0.446 378 E N 0.455 120.520 120.200 -0.225 0.000 2.389 378 E HA -0.203 4.149 4.350 0.004 0.000 0.243 378 E C -0.234 176.333 176.600 -0.055 0.000 1.154 378 E CA -0.031 56.307 56.400 -0.103 0.000 0.723 378 E CB -1.784 27.896 29.700 -0.033 0.000 1.261 378 E HN 0.436 nan 8.360 nan 0.000 0.390 379 L N 1.121 122.247 121.223 -0.161 0.000 2.467 379 L HA 0.147 4.489 4.340 0.004 0.000 0.270 379 L C 1.028 177.924 176.870 0.043 0.000 1.205 379 L CA 0.160 54.960 54.840 -0.067 0.000 0.828 379 L CB 0.147 42.101 42.059 -0.175 0.000 1.101 379 L HN 0.157 nan 8.230 nan 0.000 0.479 380 D N -1.015 119.436 120.400 0.086 0.000 2.506 380 D HA 0.137 4.780 4.640 0.004 0.000 0.254 380 D C 0.302 176.627 176.300 0.042 0.000 1.089 380 D CA -0.658 53.378 54.000 0.060 0.000 1.050 380 D CB 0.621 41.439 40.800 0.030 0.000 1.221 380 D HN 0.341 nan 8.370 nan 0.000 0.589 381 D N -0.573 119.861 120.400 0.057 0.000 2.158 381 D HA -0.195 4.448 4.640 0.004 0.000 0.197 381 D C 1.951 178.153 176.300 -0.164 0.000 0.995 381 D CA 2.150 56.119 54.000 -0.052 0.000 0.846 381 D CB -0.261 40.662 40.800 0.205 0.000 0.941 381 D HN 0.499 nan 8.370 nan 0.000 0.456 382 S N 0.796 116.501 115.700 0.008 0.000 2.383 382 S HA -0.149 4.323 4.470 0.004 0.000 0.227 382 S C 1.511 176.115 174.600 0.007 0.000 1.026 382 S CA 0.996 59.192 58.200 -0.006 0.000 0.981 382 S CB -0.074 62.988 63.200 -0.230 0.000 0.818 382 S HN 0.063 nan 8.310 nan 0.000 0.472 383 D N 2.021 122.437 120.400 0.025 0.000 2.097 383 D HA 0.000 4.643 4.640 0.004 0.000 0.197 383 D C 2.059 178.431 176.300 0.119 0.000 0.984 383 D CA 1.108 55.160 54.000 0.087 0.000 0.826 383 D CB -0.446 40.416 40.800 0.102 0.000 0.973 383 D HN 0.392 nan 8.370 nan 0.000 0.460 384 L N 0.870 122.130 121.223 0.062 0.000 2.141 384 L HA -0.080 4.262 4.340 0.004 0.000 0.209 384 L C 2.599 179.520 176.870 0.084 0.000 1.094 384 L CA 0.741 55.670 54.840 0.148 0.000 0.763 384 L CB -0.373 41.759 42.059 0.122 0.000 0.908 384 L HN -0.042 nan 8.230 nan 0.000 0.437 385 A N 0.726 123.431 122.820 -0.191 0.000 1.892 385 A HA -0.217 4.105 4.320 0.004 0.000 0.218 385 A C 2.173 179.922 177.584 0.276 0.000 1.188 385 A CA 1.860 53.878 52.037 -0.033 0.000 0.631 385 A CB -0.670 18.282 19.000 -0.080 0.000 0.822 385 A HN 0.410 nan 8.150 nan 0.000 0.447 386 I N -2.337 118.377 120.570 0.240 0.000 2.406 386 I HA -0.122 4.050 4.170 0.004 0.000 0.249 386 I C 2.347 178.650 176.117 0.310 0.000 1.122 386 I CA 1.126 62.589 61.300 0.272 0.000 1.431 386 I CB -0.439 37.699 38.000 0.230 0.000 1.087 386 I HN 0.373 nan 8.210 nan 0.000 0.424 387 F N 2.956 123.014 119.950 0.179 0.000 2.134 387 F HA -0.214 4.315 4.527 0.003 0.000 0.299 387 F C 2.343 178.259 175.800 0.193 0.000 1.097 387 F CA 1.776 59.889 58.000 0.188 0.000 1.264 387 F CB -0.378 38.740 39.000 0.198 0.000 1.001 387 F HN 0.049 nan 8.300 nan 0.000 0.479 388 I N -0.887 119.730 120.570 0.078 0.000 2.315 388 I HA -0.075 4.097 4.170 0.004 0.000 0.248 388 I C 2.353 178.529 176.117 0.098 0.000 1.117 388 I CA 1.469 62.763 61.300 -0.010 0.000 1.404 388 I CB -1.381 36.672 38.000 0.088 0.000 1.071 388 I HN 0.092 nan 8.210 nan 0.000 0.419 389 A N 1.651 124.622 122.820 0.251 0.000 1.883 389 A HA -0.114 4.208 4.320 0.004 0.000 0.217 389 A C 2.447 180.088 177.584 0.096 0.000 1.186 389 A CA 2.262 54.414 52.037 0.192 0.000 0.624 389 A CB -1.231 17.897 19.000 0.213 0.000 0.822 389 A HN 0.352 nan 8.150 nan 0.000 0.444 390 V N 0.397 120.359 119.914 0.079 0.000 2.282 390 V HA -0.329 3.793 4.120 0.004 0.000 0.249 390 V C 2.445 178.527 176.094 -0.019 0.000 1.057 390 V CA 2.244 64.578 62.300 0.056 0.000 1.032 390 V CB -0.729 31.158 31.823 0.106 0.000 0.645 390 V HN 0.595 nan 8.190 nan 0.000 0.447 391 I N -0.501 119.975 120.570 -0.156 0.000 2.163 391 I HA -0.299 3.874 4.170 0.004 0.000 0.243 391 I C 2.278 178.384 176.117 -0.019 0.000 1.085 391 I CA 1.940 63.149 61.300 -0.150 0.000 1.347 391 I CB -0.372 37.460 38.000 -0.279 0.000 1.044 391 I HN 0.261 nan 8.210 nan 0.000 0.408 392 I N 0.156 120.738 120.570 0.018 0.000 2.252 392 I HA -0.227 3.946 4.170 0.004 0.000 0.245 392 I C 1.239 177.438 176.117 0.138 0.000 1.102 392 I CA 0.866 62.213 61.300 0.079 0.000 1.385 392 I CB -0.127 37.896 38.000 0.039 0.000 1.064 392 I HN 0.165 nan 8.210 nan 0.000 0.414 393 L N 1.896 123.194 121.223 0.124 0.000 2.873 393 L HA 0.149 4.492 4.340 0.004 0.000 0.236 393 L C 0.103 177.029 176.870 0.094 0.000 1.375 393 L CA 0.560 55.483 54.840 0.139 0.000 1.239 393 L CB -1.240 40.903 42.059 0.139 0.000 1.603 393 L HN 0.079 nan 8.230 nan 0.000 0.430 394 S N -0.026 115.723 115.700 0.081 0.000 2.430 394 S HA 0.312 4.785 4.470 0.004 0.000 0.289 394 S C 1.403 176.026 174.600 0.039 0.000 1.143 394 S CA -0.415 57.815 58.200 0.051 0.000 1.067 394 S CB 1.553 64.774 63.200 0.036 0.000 0.964 394 S HN 0.576 nan 8.310 nan 0.000 0.485 395 G N 1.749 110.567 108.800 0.030 0.000 2.882 395 G HA2 -0.090 3.872 3.960 0.004 0.000 0.206 395 G HA3 -0.090 3.872 3.960 0.004 0.000 0.206 395 G C 0.785 175.681 174.900 -0.007 0.000 1.155 395 G CA 0.137 45.246 45.100 0.015 0.000 0.800 395 G HN 0.783 nan 8.290 nan 0.000 0.524 396 D N -0.407 119.981 120.400 -0.019 0.000 2.369 396 D HA 0.026 4.669 4.640 0.004 0.000 0.211 396 D C 0.609 176.848 176.300 -0.101 0.000 1.077 396 D CA -0.472 53.501 54.000 -0.046 0.000 0.842 396 D CB 0.087 40.866 40.800 -0.035 0.000 0.947 396 D HN -0.094 nan 8.370 nan 0.000 0.509 397 R N 2.287 122.720 120.500 -0.111 0.000 2.537 397 R HA 0.256 4.599 4.340 0.004 0.000 0.280 397 R C -2.091 174.059 176.300 -0.251 0.000 1.058 397 R CA -1.657 54.292 56.100 -0.251 0.000 1.057 397 R CB -0.626 29.595 30.300 -0.132 0.000 0.973 397 R HN 0.228 nan 8.270 nan 0.000 0.438 398 P HA 0.063 nan 4.420 nan 0.000 0.271 398 P C 0.429 177.687 177.300 -0.071 0.000 1.216 398 P CA 0.133 63.108 63.100 -0.208 0.000 0.776 398 P CB 0.637 32.204 31.700 -0.222 0.000 0.881 399 G N 1.564 110.352 108.800 -0.019 0.000 2.136 399 G HA2 -0.230 3.732 3.960 0.004 0.000 0.242 399 G HA3 -0.230 3.732 3.960 0.004 0.000 0.242 399 G C -0.026 174.889 174.900 0.025 0.000 0.989 399 G CA -0.298 44.816 45.100 0.023 0.000 0.682 399 G HN 0.467 nan 8.290 nan 0.000 0.522 400 L N 0.020 121.246 121.223 0.005 0.000 2.416 400 L HA 0.339 4.682 4.340 0.004 0.000 0.272 400 L C 2.002 178.872 176.870 -0.000 0.000 1.161 400 L CA -0.516 54.327 54.840 0.006 0.000 0.845 400 L CB 0.811 42.869 42.059 -0.001 0.000 1.119 400 L HN 0.105 nan 8.230 nan 0.000 0.464 401 L N 2.007 123.228 121.223 -0.003 0.000 2.221 401 L HA 0.089 4.431 4.340 0.004 0.000 0.202 401 L C 0.631 177.495 176.870 -0.010 0.000 1.074 401 L CA 0.610 55.446 54.840 -0.006 0.000 0.795 401 L CB -0.020 42.033 42.059 -0.009 0.000 0.960 401 L HN 0.618 nan 8.230 nan 0.000 0.458 402 N N -0.670 118.021 118.700 -0.014 0.000 2.716 402 N HA 0.156 4.898 4.740 0.004 0.000 0.253 402 N C 0.306 175.809 175.510 -0.013 0.000 1.170 402 N CA -0.089 52.953 53.050 -0.015 0.000 0.807 402 N CB 1.397 39.871 38.487 -0.021 0.000 1.183 402 N HN -0.232 nan 8.380 nan 0.000 0.524 403 V N 2.767 122.677 119.914 -0.006 0.000 2.626 403 V HA -0.148 3.974 4.120 0.004 0.000 0.252 403 V C 2.425 178.521 176.094 0.003 0.000 1.067 403 V CA 1.340 63.639 62.300 -0.001 0.000 1.081 403 V CB -0.381 31.442 31.823 -0.000 0.000 0.686 403 V HN 0.615 nan 8.190 nan 0.000 0.468 404 K N 0.813 121.214 120.400 0.001 0.000 2.001 404 K HA -0.190 4.132 4.320 0.004 0.000 0.214 404 K C -0.106 176.498 176.600 0.007 0.000 1.050 404 K CA 2.212 58.502 56.287 0.004 0.000 0.934 404 K CB -1.144 31.357 32.500 0.002 0.000 0.718 404 K HN 0.435 nan 8.250 nan 0.000 0.443 405 P HA -0.112 nan 4.420 nan 0.000 0.221 405 P C 1.454 178.762 177.300 0.012 0.000 1.150 405 P CA 1.238 64.339 63.100 0.002 0.000 0.800 405 P CB -0.072 31.620 31.700 -0.013 0.000 0.787 406 I N 0.493 121.070 120.570 0.011 0.000 2.202 406 I HA -0.192 3.980 4.170 0.004 0.000 0.242 406 I C 2.480 178.624 176.117 0.045 0.000 1.091 406 I CA 1.500 62.818 61.300 0.030 0.000 1.368 406 I CB -0.699 37.316 38.000 0.026 0.000 1.058 406 I HN -0.049 nan 8.210 nan 0.000 0.410 407 E N 0.643 120.864 120.200 0.036 0.000 2.208 407 E HA -0.191 4.161 4.350 0.004 0.000 0.193 407 E C 1.551 178.177 176.600 0.045 0.000 0.988 407 E CA 0.953 57.377 56.400 0.041 0.000 0.828 407 E CB -0.082 29.637 29.700 0.033 0.000 0.763 407 E HN 0.481 nan 8.360 nan 0.000 0.478 408 D N 0.913 121.334 120.400 0.036 0.000 2.117 408 D HA -0.105 4.537 4.640 0.004 0.000 0.198 408 D C 2.025 178.352 176.300 0.045 0.000 0.982 408 D CA 0.784 54.806 54.000 0.036 0.000 0.828 408 D CB -0.156 40.659 40.800 0.025 0.000 0.967 408 D HN 0.182 nan 8.370 nan 0.000 0.464 409 I N 0.688 121.288 120.570 0.051 0.000 2.142 409 I HA -0.270 3.902 4.170 0.004 0.000 0.240 409 I C 2.636 178.801 176.117 0.080 0.000 1.078 409 I CA 1.063 62.403 61.300 0.066 0.000 1.343 409 I CB -0.311 37.736 38.000 0.079 0.000 1.046 409 I HN -0.019 nan 8.210 nan 0.000 0.405 410 Q N 0.611 120.462 119.800 0.084 0.000 2.112 410 Q HA -0.308 4.034 4.340 0.004 0.000 0.206 410 Q C 2.014 178.075 176.000 0.102 0.000 0.987 410 Q CA 2.088 57.949 55.803 0.096 0.000 0.858 410 Q CB -0.203 28.587 28.738 0.088 0.000 0.905 410 Q HN 0.491 nan 8.270 nan 0.000 0.420 411 D N -0.235 120.216 120.400 0.085 0.000 2.116 411 D HA -0.190 4.453 4.640 0.004 0.000 0.193 411 D C 1.187 177.535 176.300 0.080 0.000 0.998 411 D CA 1.559 55.610 54.000 0.084 0.000 0.836 411 D CB -0.044 40.794 40.800 0.063 0.000 0.951 411 D HN 0.336 nan 8.370 nan 0.000 0.449 412 N N -0.304 118.438 118.700 0.070 0.000 2.188 412 N HA -0.059 4.683 4.740 0.004 0.000 0.184 412 N C 2.067 177.625 175.510 0.080 0.000 1.018 412 N CA 0.581 53.668 53.050 0.062 0.000 0.858 412 N CB -0.010 38.508 38.487 0.051 0.000 0.989 412 N HN 0.176 nan 8.380 nan 0.000 0.426 413 L N 0.438 121.722 121.223 0.102 0.000 2.046 413 L HA -0.149 4.194 4.340 0.004 0.000 0.208 413 L C 2.007 178.974 176.870 0.161 0.000 1.077 413 L CA 0.936 55.855 54.840 0.131 0.000 0.747 413 L CB -0.445 41.697 42.059 0.140 0.000 0.896 413 L HN 0.222 nan 8.230 nan 0.000 0.432 414 L N -0.804 120.527 121.223 0.180 0.000 2.046 414 L HA -0.241 4.102 4.340 0.004 0.000 0.208 414 L C 2.753 179.699 176.870 0.125 0.000 1.077 414 L CA 1.328 56.328 54.840 0.266 0.000 0.747 414 L CB -0.473 41.770 42.059 0.307 0.000 0.896 414 L HN 0.326 nan 8.230 nan 0.000 0.432 415 Q N -0.439 119.395 119.800 0.056 0.000 2.084 415 Q HA -0.204 4.139 4.340 0.004 0.000 0.202 415 Q C 2.447 178.424 176.000 -0.038 0.000 0.978 415 Q CA 1.590 57.375 55.803 -0.031 0.000 0.844 415 Q CB -0.299 28.437 28.738 -0.002 0.000 0.898 415 Q HN 0.576 nan 8.270 nan 0.000 0.426 416 A N 0.921 123.757 122.820 0.027 0.000 1.902 416 A HA -0.179 4.144 4.320 0.004 0.000 0.217 416 A C 2.056 179.668 177.584 0.046 0.000 1.181 416 A CA 1.201 53.262 52.037 0.041 0.000 0.623 416 A CB -0.596 18.452 19.000 0.081 0.000 0.818 416 A HN 0.344 nan 8.150 nan 0.000 0.443 417 L N 0.023 121.302 121.223 0.094 0.000 2.056 417 L HA -0.124 4.218 4.340 0.004 0.000 0.207 417 L C 2.242 179.125 176.870 0.022 0.000 1.078 417 L CA 2.628 57.558 54.840 0.150 0.000 0.749 417 L CB -0.627 41.634 42.059 0.336 0.000 0.901 417 L HN 0.595 nan 8.230 nan 0.000 0.433 418 E N -0.838 119.201 120.200 -0.268 0.000 2.051 418 E HA -0.272 4.081 4.350 0.004 0.000 0.192 418 E C 2.184 178.631 176.600 -0.255 0.000 0.991 418 E CA 1.583 57.606 56.400 -0.629 0.000 0.799 418 E CB -0.225 28.859 29.700 -1.027 0.000 0.748 418 E HN 0.447 nan 8.360 nan 0.000 0.449 419 L N 1.236 122.366 121.223 -0.155 0.000 2.027 419 L HA -0.199 4.143 4.340 0.004 0.000 0.206 419 L C 2.488 179.338 176.870 -0.034 0.000 1.074 419 L CA 2.077 56.869 54.840 -0.080 0.000 0.745 419 L CB -0.789 41.238 42.059 -0.053 0.000 0.898 419 L HN 0.141 nan 8.230 nan 0.000 0.433 420 Q N -0.221 119.576 119.800 -0.006 0.000 2.077 420 Q HA -0.232 4.110 4.340 0.004 0.000 0.206 420 Q C 2.063 178.095 176.000 0.052 0.000 0.989 420 Q CA 2.515 58.332 55.803 0.023 0.000 0.853 420 Q CB -0.627 28.144 28.738 0.054 0.000 0.907 420 Q HN 0.633 nan 8.270 nan 0.000 0.418 421 L N -0.287 120.985 121.223 0.081 0.000 2.093 421 L HA -0.128 4.215 4.340 0.004 0.000 0.208 421 L C 2.463 179.405 176.870 0.120 0.000 1.085 421 L CA 1.312 56.246 54.840 0.158 0.000 0.755 421 L CB -0.407 41.728 42.059 0.126 0.000 0.904 421 L HN 0.187 nan 8.230 nan 0.000 0.435 422 K N 0.234 120.655 120.400 0.036 0.000 2.057 422 K HA -0.144 4.178 4.320 0.004 0.000 0.207 422 K C 2.094 178.698 176.600 0.007 0.000 1.049 422 K CA 1.258 57.553 56.287 0.014 0.000 0.931 422 K CB -0.139 32.347 32.500 -0.024 0.000 0.714 422 K HN 0.252 nan 8.250 nan 0.000 0.440 423 L N 0.504 121.721 121.223 -0.010 0.000 2.131 423 L HA -0.106 4.237 4.340 0.004 0.000 0.206 423 L C 2.146 178.974 176.870 -0.069 0.000 1.087 423 L CA 0.733 55.552 54.840 -0.034 0.000 0.767 423 L CB -0.269 41.768 42.059 -0.037 0.000 0.917 423 L HN 0.179 nan 8.230 nan 0.000 0.441 424 N N -0.906 117.740 118.700 -0.090 0.000 2.376 424 N HA -0.096 4.646 4.740 0.004 0.000 0.177 424 N C 0.452 175.682 175.510 -0.466 0.000 1.024 424 N CA 0.880 53.775 53.050 -0.260 0.000 0.893 424 N CB 0.298 38.628 38.487 -0.262 0.000 0.980 424 N HN 0.281 nan 8.380 nan 0.000 0.439 425 H N -0.719 118.331 119.070 -0.035 0.000 2.379 425 H HA 0.235 4.794 4.556 0.004 0.000 0.229 425 H C -1.817 173.495 175.328 -0.027 0.000 1.423 425 H CA -1.242 54.786 56.048 -0.034 0.000 1.375 425 H CB 1.417 31.156 29.762 -0.039 0.000 1.592 425 H HN 0.274 nan 8.280 nan 0.000 0.507 426 P HA -0.128 nan 4.420 nan 0.000 0.220 426 P C 0.968 178.283 177.300 0.025 0.000 1.148 426 P CA 1.060 64.171 63.100 0.020 0.000 0.803 426 P CB 0.629 32.325 31.700 -0.006 0.000 0.782 427 E N -0.508 119.710 120.200 0.031 0.000 2.465 427 E HA 0.103 4.455 4.350 0.004 0.000 0.191 427 E C 0.271 176.885 176.600 0.023 0.000 1.053 427 E CA 0.177 56.589 56.400 0.021 0.000 0.869 427 E CB 0.000 29.708 29.700 0.013 0.000 0.977 427 E HN 0.043 nan 8.360 nan 0.000 0.483 428 S N 0.958 116.680 115.700 0.037 0.000 2.567 428 S HA 0.172 4.645 4.470 0.004 0.000 0.262 428 S C -0.161 174.442 174.600 0.004 0.000 1.237 428 S CA -0.234 57.974 58.200 0.014 0.000 1.093 428 S CB 0.342 63.548 63.200 0.010 0.000 1.095 428 S HN -0.001 nan 8.310 nan 0.000 0.489 429 S N 3.162 118.862 115.700 0.000 0.000 2.537 429 S HA 0.067 4.539 4.470 0.004 0.000 0.286 429 S C 0.607 175.210 174.600 0.005 0.000 1.299 429 S CA 0.317 58.521 58.200 0.006 0.000 1.067 429 S CB 0.059 63.261 63.200 0.003 0.000 0.864 429 S HN 0.766 nan 8.310 nan 0.000 0.494 430 Q N 1.453 121.269 119.800 0.027 0.000 2.480 430 Q HA -0.217 4.126 4.340 0.004 0.000 0.265 430 Q C 0.613 176.630 176.000 0.028 0.000 1.072 430 Q CA 0.656 56.485 55.803 0.043 0.000 1.018 430 Q CB -2.025 26.729 28.738 0.026 0.000 1.433 430 Q HN 0.774 nan 8.270 nan 0.000 0.513 431 L N -0.542 120.690 121.223 0.015 0.000 2.042 431 L HA -0.126 4.217 4.340 0.004 0.000 0.210 431 L C 1.879 178.761 176.870 0.020 0.000 1.076 431 L CA 2.314 57.130 54.840 -0.040 0.000 0.749 431 L CB -0.582 41.414 42.059 -0.106 0.000 0.893 431 L HN 0.371 nan 8.230 nan 0.000 0.432 432 F N 0.544 120.460 119.950 -0.057 0.000 2.043 432 F HA -0.339 4.189 4.527 0.003 0.000 0.297 432 F C 2.360 178.154 175.800 -0.010 0.000 1.118 432 F CA 1.999 59.986 58.000 -0.021 0.000 1.202 432 F CB -1.063 37.943 39.000 0.010 0.000 0.965 432 F HN 0.171 nan 8.300 nan 0.000 0.482 433 A N -0.015 122.771 122.820 -0.056 0.000 1.908 433 A HA -0.239 4.083 4.320 0.004 0.000 0.218 433 A C 2.261 179.772 177.584 -0.122 0.000 1.181 433 A CA 2.099 54.050 52.037 -0.144 0.000 0.627 433 A CB -0.756 18.231 19.000 -0.021 0.000 0.818 433 A HN 0.526 nan 8.150 nan 0.000 0.445 434 K N -0.969 119.379 120.400 -0.087 0.000 2.097 434 K HA -0.081 4.242 4.320 0.004 0.000 0.205 434 K C 1.912 178.443 176.600 -0.116 0.000 1.050 434 K CA 1.229 57.462 56.287 -0.090 0.000 0.938 434 K CB -0.350 32.091 32.500 -0.099 0.000 0.718 434 K HN 0.374 nan 8.250 nan 0.000 0.442 435 L N 1.645 122.763 121.223 -0.174 0.000 1.994 435 L HA -0.147 4.195 4.340 0.004 0.000 0.208 435 L C 1.868 178.673 176.870 -0.107 0.000 1.071 435 L CA 1.583 56.280 54.840 -0.238 0.000 0.745 435 L CB -0.522 41.333 42.059 -0.339 0.000 0.892 435 L HN 0.137 nan 8.230 nan 0.000 0.431 436 L N -0.380 120.772 121.223 -0.117 0.000 2.079 436 L HA -0.268 4.075 4.340 0.004 0.000 0.210 436 L C 2.712 179.603 176.870 0.034 0.000 1.081 436 L CA 1.876 56.698 54.840 -0.031 0.000 0.752 436 L CB -0.809 41.115 42.059 -0.226 0.000 0.896 436 L HN 0.558 nan 8.230 nan 0.000 0.433 437 Q N -0.658 119.140 119.800 -0.003 0.000 2.297 437 Q HA -0.148 4.194 4.340 0.004 0.000 0.204 437 Q C 1.708 177.766 176.000 0.097 0.000 0.962 437 Q CA 0.580 56.403 55.803 0.034 0.000 0.879 437 Q CB -0.193 28.549 28.738 0.008 0.000 0.947 437 Q HN 0.267 nan 8.270 nan 0.000 0.462 438 K N 0.506 120.989 120.400 0.139 0.000 2.281 438 K HA -0.054 4.269 4.320 0.004 0.000 0.203 438 K C 1.816 178.611 176.600 0.326 0.000 1.046 438 K CA 0.860 57.315 56.287 0.281 0.000 0.938 438 K CB -0.162 32.573 32.500 0.391 0.000 0.737 438 K HN 0.379 nan 8.250 nan 0.000 0.458 439 M N 0.434 120.196 119.600 0.270 0.000 2.279 439 M HA -0.121 4.362 4.480 0.004 0.000 0.264 439 M C 2.228 178.594 176.300 0.109 0.000 1.062 439 M CA 1.814 57.240 55.300 0.210 0.000 1.099 439 M CB -1.473 31.235 32.600 0.180 0.000 1.394 439 M HN 0.292 nan 8.290 nan 0.000 0.426 440 T N -1.884 112.729 114.554 0.098 0.000 2.737 440 T HA -0.130 4.222 4.350 0.004 0.000 0.265 440 T C 1.483 176.209 174.700 0.044 0.000 1.038 440 T CA 1.634 63.769 62.100 0.058 0.000 1.144 440 T CB -0.316 68.582 68.868 0.050 0.000 0.866 440 T HN 0.161 nan 8.240 nan 0.000 0.434 441 D N 0.969 121.422 120.400 0.089 0.000 2.144 441 D HA 0.087 4.729 4.640 0.004 0.000 0.200 441 D C 2.143 178.391 176.300 -0.087 0.000 0.978 441 D CA 0.462 54.508 54.000 0.078 0.000 0.833 441 D CB -0.473 40.466 40.800 0.232 0.000 0.961 441 D HN 0.308 nan 8.370 nan 0.000 0.470 442 L N 0.437 121.573 121.223 -0.145 0.000 1.971 442 L HA -0.214 4.128 4.340 0.004 0.000 0.215 442 L C 2.550 179.283 176.870 -0.228 0.000 1.072 442 L CA 1.436 56.052 54.840 -0.373 0.000 0.758 442 L CB -0.133 41.803 42.059 -0.204 0.000 0.889 442 L HN 0.019 nan 8.230 nan 0.000 0.433 443 R N -0.830 119.613 120.500 -0.095 0.000 2.105 443 R HA -0.229 4.113 4.340 0.004 0.000 0.239 443 R C 2.194 178.446 176.300 -0.080 0.000 1.135 443 R CA 1.499 57.563 56.100 -0.061 0.000 0.967 443 R CB -0.316 29.973 30.300 -0.019 0.000 0.861 443 R HN 0.525 nan 8.270 nan 0.000 0.442 444 Q N 0.503 120.254 119.800 -0.083 0.000 2.020 444 Q HA -0.166 4.177 4.340 0.004 0.000 0.202 444 Q C 2.078 178.007 176.000 -0.118 0.000 0.982 444 Q CA 1.218 56.976 55.803 -0.075 0.000 0.838 444 Q CB 0.081 28.793 28.738 -0.044 0.000 0.899 444 Q HN 0.181 nan 8.270 nan 0.000 0.423 445 I N 0.367 120.814 120.570 -0.205 0.000 2.145 445 I HA -0.284 3.889 4.170 0.004 0.000 0.244 445 I C 2.363 178.293 176.117 -0.311 0.000 1.075 445 I CA 1.177 62.283 61.300 -0.323 0.000 1.332 445 I CB -1.305 36.337 38.000 -0.596 0.000 1.033 445 I HN 0.151 nan 8.210 nan 0.000 0.410 446 V N 0.365 120.130 119.914 -0.247 0.000 2.307 446 V HA -0.247 3.875 4.120 0.004 0.000 0.245 446 V C 2.516 178.567 176.094 -0.070 0.000 1.045 446 V CA 2.190 64.422 62.300 -0.113 0.000 1.024 446 V CB -0.993 30.807 31.823 -0.038 0.000 0.651 446 V HN 0.425 nan 8.190 nan 0.000 0.449 447 T N 0.757 115.268 114.554 -0.072 0.000 2.708 447 T HA -0.236 4.116 4.350 0.004 0.000 0.266 447 T C 1.794 176.472 174.700 -0.037 0.000 1.037 447 T CA 1.945 64.015 62.100 -0.050 0.000 1.146 447 T CB -0.321 68.524 68.868 -0.039 0.000 0.865 447 T HN 0.862 nan 8.240 nan 0.000 0.435 448 E N 0.519 120.699 120.200 -0.034 0.000 2.150 448 E HA -0.234 4.119 4.350 0.004 0.000 0.193 448 E C 2.024 178.636 176.600 0.019 0.000 0.985 448 E CA 1.345 57.734 56.400 -0.017 0.000 0.814 448 E CB -0.444 29.244 29.700 -0.020 0.000 0.752 448 E HN 0.630 nan 8.360 nan 0.000 0.466 449 H N 1.764 120.804 119.070 -0.050 0.000 2.293 449 H HA -0.121 4.437 4.556 0.004 0.000 0.300 449 H C 2.267 177.628 175.328 0.056 0.000 1.082 449 H CA 2.709 58.778 56.048 0.036 0.000 1.308 449 H CB -0.270 29.538 29.762 0.076 0.000 1.375 449 H HN 0.164 nan 8.280 nan 0.000 0.495 450 V N 0.244 120.122 119.914 -0.060 0.000 2.392 450 V HA -0.273 3.849 4.120 0.004 0.000 0.249 450 V C 2.155 178.184 176.094 -0.109 0.000 1.059 450 V CA 2.219 64.453 62.300 -0.111 0.000 1.051 450 V CB -1.009 30.759 31.823 -0.091 0.000 0.658 450 V HN 0.780 nan 8.190 nan 0.000 0.455 451 Q N 0.422 120.171 119.800 -0.086 0.000 2.245 451 Q HA -0.114 4.229 4.340 0.004 0.000 0.201 451 Q C 2.185 178.120 176.000 -0.108 0.000 0.955 451 Q CA 1.821 57.576 55.803 -0.080 0.000 0.870 451 Q CB -0.350 28.353 28.738 -0.057 0.000 0.945 451 Q HN 0.653 nan 8.270 nan 0.000 0.461 452 L N 0.433 121.578 121.223 -0.131 0.000 2.072 452 L HA -0.026 4.316 4.340 0.004 0.000 0.205 452 L C 2.179 178.907 176.870 -0.236 0.000 1.079 452 L CA 1.232 55.971 54.840 -0.169 0.000 0.752 452 L CB -0.388 41.607 42.059 -0.106 0.000 0.906 452 L HN 0.256 nan 8.230 nan 0.000 0.436 453 L N 0.104 121.189 121.223 -0.230 0.000 2.012 453 L HA -0.240 4.102 4.340 0.004 0.000 0.210 453 L C 2.568 179.365 176.870 -0.122 0.000 1.073 453 L CA 1.801 56.552 54.840 -0.148 0.000 0.748 453 L CB -0.742 41.254 42.059 -0.105 0.000 0.891 453 L HN 0.560 nan 8.230 nan 0.000 0.431 454 Q N -0.703 119.032 119.800 -0.108 0.000 2.259 454 Q HA 0.209 4.552 4.340 0.004 0.000 0.228 454 Q C 1.090 177.032 176.000 -0.097 0.000 0.909 454 Q CA 0.741 56.495 55.803 -0.081 0.000 0.948 454 Q CB -0.210 28.493 28.738 -0.058 0.000 1.041 454 Q HN 0.424 nan 8.270 nan 0.000 0.445 455 V N -1.674 118.157 119.914 -0.139 0.000 3.177 455 V HA 0.063 4.186 4.120 0.004 0.000 0.220 455 V C 2.051 178.030 176.094 -0.191 0.000 1.395 455 V CA 0.465 62.675 62.300 -0.149 0.000 1.317 455 V CB 0.022 31.750 31.823 -0.159 0.000 1.148 455 V HN 0.608 nan 8.190 nan 0.000 0.499 456 I N 1.582 121.983 120.570 -0.281 0.000 2.118 456 I HA -0.332 3.841 4.170 0.004 0.000 0.241 456 I C 2.929 178.938 176.117 -0.180 0.000 1.070 456 I CA 2.690 63.784 61.300 -0.344 0.000 1.327 456 I CB -0.425 37.221 38.000 -0.589 0.000 1.034 456 I HN 0.428 nan 8.210 nan 0.000 0.405 457 K N 1.018 121.344 120.400 -0.123 0.000 1.991 457 K HA -0.220 4.103 4.320 0.004 0.000 0.212 457 K C 2.357 178.926 176.600 -0.051 0.000 1.049 457 K CA 2.313 58.566 56.287 -0.056 0.000 0.932 457 K CB -1.646 30.837 32.500 -0.028 0.000 0.717 457 K HN 0.443 nan 8.250 nan 0.000 0.441 458 K N 1.047 121.411 120.400 -0.060 0.000 2.519 458 K HA -0.054 4.268 4.320 0.004 0.000 0.196 458 K C 2.058 178.627 176.600 -0.051 0.000 1.041 458 K CA 2.075 58.332 56.287 -0.049 0.000 0.954 458 K CB -0.948 31.522 32.500 -0.050 0.000 0.774 458 K HN 0.879 nan 8.250 nan 0.000 0.480 459 T N -3.427 111.087 114.554 -0.066 0.000 3.016 459 T HA 0.193 4.545 4.350 0.004 0.000 0.271 459 T C -0.172 174.500 174.700 -0.046 0.000 0.968 459 T CA -0.411 61.652 62.100 -0.062 0.000 0.891 459 T CB 0.408 69.225 68.868 -0.085 0.000 1.149 459 T HN 0.246 nan 8.240 nan 0.000 0.524 460 E N 1.502 121.677 120.200 -0.040 0.000 2.133 460 E HA 0.322 4.675 4.350 0.004 0.000 0.274 460 E C 0.277 176.876 176.600 -0.002 0.000 0.930 460 E CA -0.247 56.148 56.400 -0.008 0.000 0.770 460 E CB 1.941 31.652 29.700 0.018 0.000 1.104 460 E HN 0.134 nan 8.360 nan 0.000 0.403 461 T N 1.287 115.842 114.554 0.001 0.000 2.978 461 T HA -0.052 4.301 4.350 0.004 0.000 0.262 461 T C 0.155 174.859 174.700 0.007 0.000 1.063 461 T CA 0.521 62.622 62.100 0.003 0.000 1.140 461 T CB 0.170 69.039 68.868 0.001 0.000 0.886 461 T HN 0.174 nan 8.240 nan 0.000 0.470 462 D N 2.419 122.821 120.400 0.004 0.000 2.517 462 D HA 0.322 4.965 4.640 0.004 0.000 0.220 462 D C -0.003 176.300 176.300 0.004 0.000 1.158 462 D CA 0.207 54.208 54.000 0.001 0.000 0.992 462 D CB 0.256 41.045 40.800 -0.017 0.000 1.058 462 D HN 0.351 nan 8.370 nan 0.000 0.516 467 P HA -0.162 nan 4.420 nan 0.000 0.215 467 P C 1.771 179.189 177.300 0.197 0.000 1.157 467 P CA 0.575 63.727 63.100 0.087 0.000 0.874 467 P CB 0.589 32.283 31.700 -0.010 0.000 0.790 468 L N -0.893 120.547 121.223 0.362 0.000 2.012 468 L HA -0.135 4.207 4.340 0.004 0.000 0.210 468 L C 2.760 179.724 176.870 0.158 0.000 1.073 468 L CA 1.543 56.522 54.840 0.230 0.000 0.748 468 L CB -1.783 40.391 42.059 0.192 0.000 0.891 468 L HN -0.071 nan 8.230 nan 0.000 0.431 469 L N -1.441 119.906 121.223 0.206 0.000 2.083 469 L HA -0.268 4.074 4.340 0.004 0.000 0.209 469 L C 2.581 179.634 176.870 0.306 0.000 1.083 469 L CA 1.124 56.108 54.840 0.239 0.000 0.752 469 L CB -0.281 41.924 42.059 0.243 0.000 0.899 469 L HN 0.404 nan 8.230 nan 0.000 0.433 470 Q N -0.076 119.871 119.800 0.244 0.000 2.096 470 Q HA -0.293 4.050 4.340 0.004 0.000 0.204 470 Q C 2.022 178.104 176.000 0.137 0.000 0.982 470 Q CA 1.919 57.840 55.803 0.198 0.000 0.850 470 Q CB 0.093 28.916 28.738 0.140 0.000 0.901 470 Q HN 0.252 nan 8.270 nan 0.000 0.422 471 E N 0.158 120.414 120.200 0.093 0.000 2.077 471 E HA -0.157 4.196 4.350 0.004 0.000 0.193 471 E C 1.642 178.225 176.600 -0.030 0.000 0.989 471 E CA 1.369 57.789 56.400 0.033 0.000 0.800 471 E CB -0.162 29.553 29.700 0.025 0.000 0.746 471 E HN 0.498 nan 8.360 nan 0.000 0.452 472 I N -0.891 119.622 120.570 -0.096 0.000 2.252 472 I HA -0.235 3.938 4.170 0.004 0.000 0.245 472 I C 1.344 177.189 176.117 -0.453 0.000 1.102 472 I CA 1.099 62.179 61.300 -0.366 0.000 1.385 472 I CB -0.159 37.443 38.000 -0.663 0.000 1.064 472 I HN 0.125 nan 8.210 nan 0.000 0.414 473 Y N 0.854 121.223 120.300 0.114 0.000 2.449 473 Y HA 0.061 4.613 4.550 0.004 0.000 0.254 473 Y C 2.196 178.147 175.900 0.086 0.000 1.140 473 Y CA -0.178 58.008 58.100 0.142 0.000 1.272 473 Y CB -0.261 38.382 38.460 0.305 0.000 1.114 473 Y HN 0.122 nan 8.280 nan 0.000 0.525 474 K N 0.320 120.810 120.400 0.149 0.000 2.097 474 K HA -0.021 4.301 4.320 0.004 0.000 0.206 474 K C 0.576 177.225 176.600 0.082 0.000 1.049 474 K CA 1.528 57.880 56.287 0.107 0.000 0.933 474 K CB -0.560 31.986 32.500 0.076 0.000 0.717 474 K HN 0.208 nan 8.250 nan 0.000 0.442 475 D N 1.094 121.527 120.400 0.055 0.000 2.350 475 D HA 0.487 5.130 4.640 0.004 0.000 0.238 475 D C -0.135 176.183 176.300 0.030 0.000 0.989 475 D CA -0.840 53.186 54.000 0.044 0.000 0.921 475 D CB 0.906 41.717 40.800 0.018 0.000 1.297 475 D HN 0.101 nan 8.370 nan 0.000 0.490 476 L N 0.000 121.232 121.223 0.015 0.000 2.949 476 L HA 0.000 4.342 4.340 0.004 0.000 0.249 476 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 476 L CB 0.000 41.957 42.059 -0.170 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502