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 2q59_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP 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 XXXXXXXXXH PLLQEIYKD 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 0.000 176.599 176.600 -0.002 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 208 S N 0.622 116.319 115.700 -0.005 0.000 2.423 208 S HA -0.003 4.469 4.470 0.004 0.000 0.231 208 S C 1.814 176.413 174.600 -0.002 0.000 1.014 208 S CA 1.126 59.322 58.200 -0.007 0.000 0.965 208 S CB 0.049 63.243 63.200 -0.011 0.000 0.785 208 S HN 0.417 nan 8.310 nan 0.000 0.495 209 A N 2.360 125.180 122.820 0.001 0.000 1.968 209 A HA -0.128 4.195 4.320 0.004 0.000 0.217 209 A C 1.879 179.469 177.584 0.010 0.000 1.169 209 A CA 1.557 53.597 52.037 0.005 0.000 0.638 209 A CB -0.434 18.569 19.000 0.005 0.000 0.812 209 A HN 0.685 nan 8.150 nan 0.000 0.446 210 D N 0.083 120.489 120.400 0.009 0.000 2.289 210 D HA -0.063 4.580 4.640 0.004 0.000 0.207 210 D C 1.732 178.043 176.300 0.018 0.000 0.966 210 D CA 0.609 54.616 54.000 0.012 0.000 0.868 210 D CB -0.349 40.455 40.800 0.007 0.000 0.943 210 D HN 0.476 nan 8.370 nan 0.000 0.514 211 L N -0.176 121.057 121.223 0.016 0.000 2.156 211 L HA -0.017 4.325 4.340 0.004 0.000 0.208 211 L C 2.702 179.590 176.870 0.031 0.000 1.095 211 L CA 0.510 55.363 54.840 0.022 0.000 0.770 211 L CB -0.208 41.856 42.059 0.008 0.000 0.914 211 L HN -0.106 nan 8.230 nan 0.000 0.439 212 R N 0.371 120.885 120.500 0.023 0.000 2.073 212 R HA 0.023 4.365 4.340 0.004 0.000 0.229 212 R C 2.338 178.666 176.300 0.047 0.000 1.120 212 R CA 1.287 57.403 56.100 0.027 0.000 0.967 212 R CB -0.989 29.319 30.300 0.013 0.000 0.862 212 R HN 0.286 nan 8.270 nan 0.000 0.436 213 A N 1.319 124.166 122.820 0.046 0.000 1.902 213 A HA -0.151 4.171 4.320 0.004 0.000 0.217 213 A C 2.170 179.811 177.584 0.095 0.000 1.181 213 A CA 1.311 53.385 52.037 0.062 0.000 0.623 213 A CB -0.557 18.467 19.000 0.040 0.000 0.818 213 A HN 0.225 nan 8.150 nan 0.000 0.443 214 L N -0.288 120.983 121.223 0.079 0.000 2.056 214 L HA -0.013 4.329 4.340 0.004 0.000 0.207 214 L C 2.630 179.596 176.870 0.161 0.000 1.078 214 L CA 2.196 57.099 54.840 0.105 0.000 0.749 214 L CB -0.827 41.273 42.059 0.069 0.000 0.901 214 L HN 0.327 nan 8.230 nan 0.000 0.433 215 A N -0.722 122.173 122.820 0.125 0.000 1.902 215 A HA -0.206 4.116 4.320 0.004 0.000 0.217 215 A C 2.384 180.070 177.584 0.169 0.000 1.181 215 A CA 1.753 53.870 52.037 0.134 0.000 0.623 215 A CB -0.590 18.458 19.000 0.080 0.000 0.818 215 A HN 0.370 nan 8.150 nan 0.000 0.443 216 K N -0.584 119.908 120.400 0.154 0.000 2.025 216 K HA -0.175 4.147 4.320 0.004 0.000 0.207 216 K C 1.918 178.658 176.600 0.234 0.000 1.049 216 K CA 1.996 58.391 56.287 0.179 0.000 0.933 216 K CB -0.658 31.920 32.500 0.129 0.000 0.714 216 K HN 0.753 nan 8.250 nan 0.000 0.438 217 H N 0.620 119.767 119.070 0.128 0.000 2.319 217 H HA -0.055 4.504 4.556 0.004 0.000 0.299 217 H C 2.055 177.474 175.328 0.152 0.000 1.092 217 H CA 2.200 58.317 56.048 0.114 0.000 1.302 217 H CB -0.158 29.647 29.762 0.073 0.000 1.373 217 H HN 0.075 nan 8.280 nan 0.000 0.497 218 L N -0.856 120.503 121.223 0.227 0.000 2.093 218 L HA -0.173 4.169 4.340 0.004 0.000 0.208 218 L C 2.302 179.364 176.870 0.320 0.000 1.085 218 L CA 1.401 56.401 54.840 0.266 0.000 0.755 218 L CB -0.619 41.640 42.059 0.334 0.000 0.904 218 L HN 0.357 nan 8.230 nan 0.000 0.435 219 Y N 1.280 121.664 120.300 0.140 0.000 2.114 219 Y HA -0.290 4.262 4.550 0.003 0.000 0.284 219 Y C 2.311 178.305 175.900 0.157 0.000 1.143 219 Y CA 1.800 59.962 58.100 0.104 0.000 1.135 219 Y CB -0.276 38.209 38.460 0.041 0.000 0.980 219 Y HN 0.186 nan 8.280 nan 0.000 0.499 220 D N -0.687 119.743 120.400 0.049 0.000 2.123 220 D HA -0.210 4.432 4.640 0.004 0.000 0.196 220 D C 2.438 178.686 176.300 -0.087 0.000 0.992 220 D CA 1.724 55.687 54.000 -0.062 0.000 0.833 220 D CB -0.583 40.226 40.800 0.016 0.000 0.954 220 D HN 0.397 nan 8.370 nan 0.000 0.455 221 S N -0.908 114.757 115.700 -0.058 0.000 2.387 221 S HA -0.187 4.286 4.470 0.004 0.000 0.226 221 S C 2.074 176.764 174.600 0.150 0.000 1.026 221 S CA 0.578 58.767 58.200 -0.018 0.000 0.972 221 S CB -0.436 62.688 63.200 -0.127 0.000 0.814 221 S HN 0.390 nan 8.310 nan 0.000 0.477 222 Y N 1.612 121.985 120.300 0.120 0.000 2.181 222 Y HA -0.081 4.471 4.550 0.004 0.000 0.288 222 Y C 1.920 177.793 175.900 -0.046 0.000 1.146 222 Y CA 1.726 59.850 58.100 0.040 0.000 1.164 222 Y CB -0.210 38.271 38.460 0.035 0.000 0.982 222 Y HN 0.241 nan 8.280 nan 0.000 0.515 223 I N 1.188 121.770 120.570 0.020 0.000 2.226 223 I HA -0.286 3.886 4.170 0.004 0.000 0.245 223 I C 2.407 178.451 176.117 -0.122 0.000 1.100 223 I CA 1.601 62.840 61.300 -0.102 0.000 1.374 223 I CB -1.308 36.550 38.000 -0.237 0.000 1.057 223 I HN 0.327 nan 8.210 nan 0.000 0.413 224 K N 0.804 121.128 120.400 -0.128 0.000 2.026 224 K HA -0.133 4.189 4.320 0.004 0.000 0.208 224 K C 2.218 178.688 176.600 -0.217 0.000 1.048 224 K CA 1.773 57.979 56.287 -0.135 0.000 0.929 224 K CB 0.173 32.607 32.500 -0.111 0.000 0.713 224 K HN 0.173 nan 8.250 nan 0.000 0.439 225 S N -0.069 115.409 115.700 -0.370 0.000 2.395 225 S HA 0.017 4.489 4.470 0.004 0.000 0.225 225 S C 0.078 174.219 174.600 -0.766 0.000 1.027 225 S CA 0.617 58.421 58.200 -0.661 0.000 0.965 225 S CB 0.007 62.593 63.200 -1.025 0.000 0.812 225 S HN 0.162 nan 8.310 nan 0.000 0.482 226 F N 1.921 121.705 119.950 -0.277 0.000 2.366 226 F HA 0.400 4.929 4.527 0.003 0.000 0.366 226 F C -1.696 173.969 175.800 -0.224 0.000 1.096 226 F CA -2.735 55.078 58.000 -0.312 0.000 1.060 226 F CB 0.900 39.564 39.000 -0.559 0.000 1.282 226 F HN -0.070 nan 8.300 nan 0.000 0.450 227 P HA -0.174 nan 4.420 nan 0.000 0.215 227 P C 0.502 177.810 177.300 0.013 0.000 1.157 227 P CA 0.983 64.079 63.100 -0.006 0.000 0.868 227 P CB 0.593 32.292 31.700 -0.002 0.000 0.788 228 L N 1.925 123.162 121.223 0.022 0.000 2.282 228 L HA 0.239 4.581 4.340 0.004 0.000 0.287 228 L C 0.453 177.340 176.870 0.028 0.000 1.075 228 L CA -0.444 54.413 54.840 0.029 0.000 0.839 228 L CB -0.151 41.927 42.059 0.031 0.000 1.219 228 L HN -0.017 nan 8.230 nan 0.000 0.434 229 T N 0.443 115.032 114.554 0.059 0.000 2.788 229 T HA 0.153 4.505 4.350 0.004 0.000 0.287 229 T C 1.126 175.897 174.700 0.119 0.000 1.007 229 T CA -0.197 61.972 62.100 0.115 0.000 1.005 229 T CB 0.807 69.779 68.868 0.174 0.000 1.012 229 T HN 0.668 nan 8.240 nan 0.000 0.530 230 K N 0.497 120.997 120.400 0.168 0.000 2.057 230 K HA -0.094 4.229 4.320 0.004 0.000 0.207 230 K C 2.468 179.134 176.600 0.109 0.000 1.049 230 K CA 1.222 57.589 56.287 0.133 0.000 0.931 230 K CB -0.877 31.713 32.500 0.150 0.000 0.714 230 K HN 0.732 nan 8.250 nan 0.000 0.440 231 A N 1.797 124.689 122.820 0.121 0.000 1.873 231 A HA -0.227 4.095 4.320 0.004 0.000 0.218 231 A C 1.948 179.578 177.584 0.076 0.000 1.193 231 A CA 1.960 54.054 52.037 0.094 0.000 0.629 231 A CB -0.461 18.603 19.000 0.107 0.000 0.826 231 A HN 0.339 nan 8.150 nan 0.000 0.447 232 K N -0.538 119.910 120.400 0.080 0.000 2.057 232 K HA -0.051 4.271 4.320 0.004 0.000 0.207 232 K C 2.366 179.002 176.600 0.060 0.000 1.049 232 K CA 1.092 57.416 56.287 0.063 0.000 0.931 232 K CB -0.360 32.176 32.500 0.060 0.000 0.714 232 K HN 0.451 nan 8.250 nan 0.000 0.440 233 A N 1.886 124.747 122.820 0.069 0.000 1.902 233 A HA -0.169 4.153 4.320 0.004 0.000 0.217 233 A C 2.070 179.697 177.584 0.070 0.000 1.181 233 A CA 1.321 53.401 52.037 0.073 0.000 0.623 233 A CB -0.282 18.764 19.000 0.077 0.000 0.818 233 A HN 0.118 nan 8.150 nan 0.000 0.443 234 R N -0.096 120.443 120.500 0.065 0.000 2.092 234 R HA 0.016 4.358 4.340 0.004 0.000 0.231 234 R C 2.305 178.627 176.300 0.037 0.000 1.119 234 R CA 1.340 57.473 56.100 0.054 0.000 0.970 234 R CB -1.564 28.766 30.300 0.049 0.000 0.864 234 R HN 0.528 nan 8.270 nan 0.000 0.440 235 A N 1.098 123.939 122.820 0.035 0.000 1.933 235 A HA -0.094 4.228 4.320 0.004 0.000 0.218 235 A C 2.289 179.881 177.584 0.013 0.000 1.175 235 A CA 1.203 53.254 52.037 0.023 0.000 0.628 235 A CB -0.464 18.552 19.000 0.027 0.000 0.814 235 A HN 0.214 nan 8.150 nan 0.000 0.444 236 I N -0.682 119.902 120.570 0.023 0.000 2.286 236 I HA -0.208 3.964 4.170 0.004 0.000 0.245 236 I C 2.272 178.378 176.117 -0.018 0.000 1.104 236 I CA 0.944 62.252 61.300 0.013 0.000 1.397 236 I CB -0.325 37.699 38.000 0.040 0.000 1.072 236 I HN 0.241 nan 8.210 nan 0.000 0.417 237 L N 0.378 121.603 121.223 0.003 0.000 2.141 237 L HA -0.162 4.180 4.340 0.004 0.000 0.209 237 L C 2.608 179.444 176.870 -0.056 0.000 1.094 237 L CA 1.797 56.621 54.840 -0.027 0.000 0.763 237 L CB -0.758 41.336 42.059 0.057 0.000 0.908 237 L HN 0.425 nan 8.230 nan 0.000 0.437 238 T N -4.243 110.295 114.554 -0.027 0.000 3.081 238 T HA 0.193 4.545 4.350 0.004 0.000 0.255 238 T C 1.487 176.162 174.700 -0.042 0.000 1.113 238 T CA 0.433 62.516 62.100 -0.029 0.000 1.082 238 T CB 0.370 69.232 68.868 -0.010 0.000 0.939 238 T HN 0.428 nan 8.240 nan 0.000 0.506 239 G N 0.949 109.720 108.800 -0.047 0.000 2.143 239 G HA2 -0.252 3.710 3.960 0.004 0.000 0.248 239 G HA3 -0.252 3.710 3.960 0.004 0.000 0.248 239 G C 0.933 175.817 174.900 -0.026 0.000 0.991 239 G CA 0.749 45.822 45.100 -0.046 0.000 0.689 239 G HN 0.979 nan 8.290 nan 0.000 0.522 240 K N -1.021 119.370 120.400 -0.016 0.000 2.288 240 K HA 0.548 4.871 4.320 0.004 0.000 0.201 240 K C 1.616 178.214 176.600 -0.003 0.000 1.048 240 K CA 2.209 58.492 56.287 -0.008 0.000 0.956 240 K CB -1.110 31.389 32.500 -0.002 0.000 0.746 240 K HN 1.993 nan 8.250 nan 0.000 0.461 241 T N 0.655 115.208 114.554 -0.002 0.000 2.761 241 T HA 0.257 4.609 4.350 0.004 0.000 0.287 241 T C 1.143 175.841 174.700 -0.003 0.000 0.931 241 T CA 0.530 62.632 62.100 0.002 0.000 1.164 241 T CB -0.188 68.684 68.868 0.007 0.000 0.876 241 T HN 0.320 nan 8.240 nan 0.000 0.534 242 T N 1.555 116.108 114.554 -0.001 0.000 3.072 242 T HA 0.190 4.542 4.350 0.004 0.000 0.266 242 T C 1.525 176.223 174.700 -0.003 0.000 1.127 242 T CA 2.236 64.334 62.100 -0.003 0.000 1.107 242 T CB -0.320 68.547 68.868 -0.002 0.000 0.910 242 T HN 0.801 nan 8.240 nan 0.000 0.513 243 D N -0.088 120.312 120.400 0.001 0.000 3.203 243 D HA 0.401 5.043 4.640 0.004 0.000 0.249 243 D C 1.451 177.754 176.300 0.006 0.000 1.522 243 D CA 0.359 54.361 54.000 0.003 0.000 1.248 243 D CB -0.543 40.260 40.800 0.005 0.000 1.126 243 D HN 0.435 nan 8.370 nan 0.000 0.326 244 K N 0.936 121.342 120.400 0.010 0.000 2.449 244 K HA 0.568 4.890 4.320 0.004 0.000 0.237 244 K C 0.528 177.141 176.600 0.021 0.000 1.265 244 K CA 0.384 56.682 56.287 0.018 0.000 1.193 244 K CB -0.764 31.748 32.500 0.020 0.000 1.515 244 K HN 0.513 nan 8.250 nan 0.000 0.259 245 S N 3.450 119.159 115.700 0.014 0.000 2.537 245 S HA 0.223 4.695 4.470 0.004 0.000 0.286 245 S C -1.707 172.916 174.600 0.038 0.000 1.299 245 S CA -1.115 57.089 58.200 0.007 0.000 1.067 245 S CB 0.248 63.440 63.200 -0.013 0.000 0.864 245 S HN 0.662 nan 8.310 nan 0.000 0.494 246 P HA 0.202 nan 4.420 nan 0.000 0.274 246 P C -0.573 176.821 177.300 0.157 0.000 1.231 246 P CA -0.560 62.612 63.100 0.120 0.000 0.790 246 P CB 0.311 32.097 31.700 0.144 0.000 0.951 247 F N 2.329 122.327 119.950 0.080 0.000 2.538 247 F HA 0.136 4.665 4.527 0.003 0.000 0.371 247 F C -0.070 175.823 175.800 0.156 0.000 1.087 247 F CA 0.143 58.198 58.000 0.092 0.000 1.250 247 F CB 0.530 39.567 39.000 0.060 0.000 1.110 247 F HN -0.004 nan 8.300 nan 0.000 0.570 248 V N 8.170 127.975 119.914 -0.182 0.000 2.394 248 V HA 0.285 4.407 4.120 0.004 0.000 0.282 248 V C 0.133 176.294 176.094 0.112 0.000 1.031 248 V CA -0.698 61.672 62.300 0.116 0.000 0.881 248 V CB 1.332 33.238 31.823 0.139 0.000 0.982 248 V HN 0.525 nan 8.190 nan 0.000 0.451 249 I N 6.246 126.918 120.570 0.171 0.000 2.330 249 I HA 0.284 4.456 4.170 0.004 0.000 0.286 249 I C 0.296 176.309 176.117 -0.175 0.000 1.025 249 I CA -0.250 61.003 61.300 -0.079 0.000 1.197 249 I CB 0.600 38.564 38.000 -0.059 0.000 1.358 249 I HN 0.856 nan 8.210 nan 0.000 0.467 250 Y N 3.254 123.402 120.300 -0.254 0.000 2.432 250 Y HA 0.408 4.960 4.550 0.003 0.000 0.252 250 Y C -0.021 175.769 175.900 -0.183 0.000 1.097 250 Y CA -0.686 57.334 58.100 -0.134 0.000 1.250 250 Y CB 0.230 38.672 38.460 -0.029 0.000 1.245 250 Y HN 0.483 nan 8.280 nan 0.000 0.522 251 D N -1.373 118.511 120.400 -0.859 0.000 2.838 251 D HA 0.125 4.767 4.640 0.004 0.000 0.334 251 D C 0.487 176.428 176.300 -0.598 0.000 1.315 251 D CA -0.620 53.089 54.000 -0.487 0.000 0.917 251 D CB 0.599 41.298 40.800 -0.169 0.000 1.435 251 D HN -0.032 nan 8.370 nan 0.000 0.517 252 M N 0.309 119.825 119.600 -0.139 0.000 2.132 252 M HA 0.040 4.522 4.480 0.004 0.000 0.263 252 M C 1.310 177.539 176.300 -0.119 0.000 1.065 252 M CA 1.565 56.843 55.300 -0.037 0.000 1.122 252 M CB -0.804 31.839 32.600 0.072 0.000 1.365 252 M HN 0.368 nan 8.290 nan 0.000 0.411 253 N N -0.406 118.211 118.700 -0.138 0.000 2.142 253 N HA -0.108 4.634 4.740 0.004 0.000 0.186 253 N C 1.764 177.197 175.510 -0.128 0.000 1.023 253 N CA 1.848 54.837 53.050 -0.102 0.000 0.852 253 N CB -0.738 37.712 38.487 -0.062 0.000 0.998 253 N HN 0.518 nan 8.380 nan 0.000 0.424 254 S N 0.622 116.143 115.700 -0.298 0.000 2.423 254 S HA -0.052 4.420 4.470 0.004 0.000 0.231 254 S C 2.021 176.588 174.600 -0.054 0.000 1.014 254 S CA 0.425 58.495 58.200 -0.216 0.000 0.965 254 S CB -0.536 62.260 63.200 -0.673 0.000 0.785 254 S HN 0.276 nan 8.310 nan 0.000 0.495 255 L N 1.054 122.137 121.223 -0.233 0.000 1.994 255 L HA 0.079 4.421 4.340 0.004 0.000 0.208 255 L C 2.635 179.484 176.870 -0.035 0.000 1.071 255 L CA 1.867 56.627 54.840 -0.134 0.000 0.745 255 L CB -0.489 41.473 42.059 -0.161 0.000 0.892 255 L HN 0.261 nan 8.230 nan 0.000 0.431 256 M N -1.256 118.319 119.600 -0.042 0.000 2.159 256 M HA -0.255 4.227 4.480 0.004 0.000 0.263 256 M C 2.336 178.622 176.300 -0.023 0.000 1.063 256 M CA 2.226 57.510 55.300 -0.026 0.000 1.110 256 M CB -0.270 32.317 32.600 -0.022 0.000 1.374 256 M HN 0.476 nan 8.290 nan 0.000 0.411 257 M N -0.283 119.317 119.600 -0.001 0.000 2.200 257 M HA -0.067 4.415 4.480 0.004 0.000 0.265 257 M C 1.989 178.152 176.300 -0.228 0.000 1.066 257 M CA 1.763 57.056 55.300 -0.012 0.000 1.127 257 M CB -0.357 32.342 32.600 0.164 0.000 1.379 257 M HN 0.310 nan 8.290 nan 0.000 0.420 258 G N 0.131 108.783 108.800 -0.247 0.000 2.442 258 G HA2 -0.225 3.737 3.960 0.004 0.000 0.219 258 G HA3 -0.225 3.737 3.960 0.004 0.000 0.219 258 G C 1.241 176.083 174.900 -0.097 0.000 1.141 258 G CA 0.975 45.793 45.100 -0.470 0.000 0.763 258 G HN 0.591 nan 8.290 nan 0.000 0.554 259 E N 0.457 120.707 120.200 0.082 0.000 2.153 259 E HA -0.108 4.244 4.350 0.004 0.000 0.194 259 E C 2.034 178.663 176.600 0.048 0.000 0.988 259 E CA 1.108 57.630 56.400 0.204 0.000 0.811 259 E CB -0.053 29.669 29.700 0.037 0.000 0.746 259 E HN 0.324 nan 8.360 nan 0.000 0.466 260 D N 0.305 120.667 120.400 -0.062 0.000 2.149 260 D HA -0.097 4.546 4.640 0.004 0.000 0.201 260 D C 1.759 177.977 176.300 -0.137 0.000 0.972 260 D CA 0.997 54.945 54.000 -0.086 0.000 0.835 260 D CB 0.036 40.790 40.800 -0.076 0.000 0.966 260 D HN 0.008 nan 8.370 nan 0.000 0.476 261 K N -0.194 120.064 120.400 -0.237 0.000 2.099 261 K HA 0.100 4.423 4.320 0.004 0.000 0.203 261 K C 0.559 176.993 176.600 -0.276 0.000 1.047 261 K CA 0.215 56.343 56.287 -0.264 0.000 0.963 261 K CB 0.228 32.496 32.500 -0.386 0.000 0.759 261 K HN 0.038 nan 8.250 nan 0.000 0.451 262 I N 2.489 122.828 120.570 -0.385 0.000 2.638 262 I HA 0.016 4.188 4.170 0.004 0.000 0.286 262 I C 0.035 175.840 176.117 -0.521 0.000 1.088 262 I CA -0.160 60.838 61.300 -0.503 0.000 1.397 262 I CB 1.005 38.541 38.000 -0.774 0.000 1.414 262 I HN -0.032 nan 8.210 nan 0.000 0.566 263 K N 5.862 126.003 120.400 -0.433 0.000 2.110 263 K HA 0.255 4.577 4.320 0.004 0.000 0.260 263 K C -0.925 175.450 176.600 -0.374 0.000 1.126 263 K CA 0.095 56.198 56.287 -0.307 0.000 1.005 263 K CB -0.152 32.236 32.500 -0.187 0.000 1.336 263 K HN 0.309 nan 8.250 nan 0.000 0.369 264 F N 1.497 121.354 119.950 -0.155 0.000 2.379 264 F HA 0.169 4.698 4.527 0.003 0.000 0.332 264 F C 1.479 177.097 175.800 -0.304 0.000 1.096 264 F CA -0.410 57.460 58.000 -0.217 0.000 1.105 264 F CB 1.192 40.015 39.000 -0.294 0.000 1.189 264 F HN 0.225 nan 8.300 nan 0.000 0.515 265 K N 0.902 121.186 120.400 -0.193 0.000 2.402 265 K HA 0.068 4.390 4.320 0.004 0.000 0.204 265 K C 0.393 176.740 176.600 -0.422 0.000 1.056 265 K CA 0.158 56.234 56.287 -0.352 0.000 1.069 265 K CB 0.367 32.610 32.500 -0.429 0.000 0.888 265 K HN 0.778 nan 8.250 nan 0.000 0.546 266 H N -0.563 118.265 119.070 -0.402 0.000 2.705 266 H HA 0.212 4.770 4.556 0.004 0.000 0.269 266 H C 0.830 176.087 175.328 -0.119 0.000 0.998 266 H CA -0.726 55.174 56.048 -0.246 0.000 1.193 266 H CB -0.209 29.396 29.762 -0.262 0.000 1.485 266 H HN 0.139 nan 8.280 nan 0.000 0.521 276 E N 1.093 121.261 120.200 -0.054 0.000 2.249 276 E HA 0.406 4.758 4.350 0.004 0.000 0.280 276 E C 1.071 177.609 176.600 -0.104 0.000 1.016 276 E CA 0.258 56.615 56.400 -0.073 0.000 0.830 276 E CB 1.949 31.598 29.700 -0.085 0.000 1.081 276 E HN 0.288 nan 8.360 nan 0.000 0.395 277 V N 4.984 124.850 119.914 -0.080 0.000 2.278 277 V HA -0.339 3.783 4.120 0.004 0.000 0.251 277 V C 1.819 177.827 176.094 -0.143 0.000 1.062 277 V CA 2.996 65.255 62.300 -0.068 0.000 1.038 277 V CB -0.628 31.195 31.823 0.001 0.000 0.646 277 V HN 0.831 nan 8.190 nan 0.000 0.447 278 A N 0.174 122.846 122.820 -0.246 0.000 1.902 278 A HA -0.110 4.212 4.320 0.004 0.000 0.217 278 A C 2.179 179.336 177.584 -0.712 0.000 1.181 278 A CA 2.068 53.821 52.037 -0.473 0.000 0.623 278 A CB -0.590 18.070 19.000 -0.567 0.000 0.818 278 A HN 0.586 nan 8.150 nan 0.000 0.443 279 I N -0.628 119.588 120.570 -0.591 0.000 2.226 279 I HA -0.180 3.992 4.170 0.004 0.000 0.245 279 I C 2.527 178.548 176.117 -0.161 0.000 1.100 279 I CA 1.660 62.720 61.300 -0.401 0.000 1.374 279 I CB -1.315 36.562 38.000 -0.205 0.000 1.057 279 I HN 0.375 nan 8.210 nan 0.000 0.413 280 R N 0.845 121.265 120.500 -0.133 0.000 2.081 280 R HA -0.105 4.237 4.340 0.004 0.000 0.235 280 R C 2.387 178.641 176.300 -0.077 0.000 1.131 280 R CA 1.282 57.345 56.100 -0.061 0.000 0.960 280 R CB -0.117 30.150 30.300 -0.055 0.000 0.856 280 R HN 0.278 nan 8.270 nan 0.000 0.436 281 I N -0.356 120.155 120.570 -0.098 0.000 2.202 281 I HA -0.274 3.898 4.170 0.004 0.000 0.242 281 I C 2.042 178.108 176.117 -0.085 0.000 1.091 281 I CA 1.066 62.313 61.300 -0.089 0.000 1.368 281 I CB -0.326 37.671 38.000 -0.005 0.000 1.058 281 I HN 0.168 nan 8.210 nan 0.000 0.410 282 F N 1.626 121.450 119.950 -0.210 0.000 2.161 282 F HA -0.316 4.213 4.527 0.003 0.000 0.300 282 F C 2.633 178.306 175.800 -0.212 0.000 1.089 282 F CA 2.098 59.977 58.000 -0.200 0.000 1.282 282 F CB -0.354 38.504 39.000 -0.237 0.000 1.010 282 F HN 0.051 nan 8.300 nan 0.000 0.485 283 Q N -0.120 119.540 119.800 -0.233 0.000 2.119 283 Q HA -0.070 4.272 4.340 0.004 0.000 0.201 283 Q C 2.438 178.154 176.000 -0.473 0.000 0.972 283 Q CA 1.637 57.236 55.803 -0.340 0.000 0.847 283 Q CB -0.702 27.964 28.738 -0.120 0.000 0.903 283 Q HN 0.497 nan 8.270 nan 0.000 0.433 284 G N -0.065 108.314 108.800 -0.702 0.000 2.422 284 G HA2 -0.269 3.693 3.960 0.004 0.000 0.218 284 G HA3 -0.269 3.693 3.960 0.004 0.000 0.218 284 G C 1.425 176.074 174.900 -0.420 0.000 1.146 284 G CA 0.941 45.392 45.100 -1.080 0.000 0.769 284 G HN 0.477 nan 8.290 nan 0.000 0.547 285 C N 0.023 119.129 119.300 -0.322 0.000 2.440 285 C HA -0.024 4.438 4.460 0.004 0.000 0.278 285 C C 2.940 177.791 174.990 -0.231 0.000 1.295 285 C CA 0.921 59.826 59.018 -0.188 0.000 1.738 285 C CB -0.850 26.856 27.740 -0.056 0.000 1.987 285 C HN 0.522 nan 8.230 nan 0.000 0.492 286 Q N -0.594 118.942 119.800 -0.439 0.000 2.084 286 Q HA -0.201 4.141 4.340 0.004 0.000 0.202 286 Q C 2.038 177.952 176.000 -0.144 0.000 0.978 286 Q CA 1.633 57.166 55.803 -0.450 0.000 0.844 286 Q CB -0.367 27.826 28.738 -0.909 0.000 0.898 286 Q HN 0.752 nan 8.270 nan 0.000 0.426 287 F N 1.434 121.252 119.950 -0.220 0.000 2.095 287 F HA -0.231 4.298 4.527 0.004 0.000 0.298 287 F C 2.402 178.227 175.800 0.042 0.000 1.104 287 F CA 1.530 59.572 58.000 0.070 0.000 1.232 287 F CB 0.011 39.043 39.000 0.054 0.000 0.987 287 F HN -0.113 nan 8.300 nan 0.000 0.475 288 R N 0.473 121.128 120.500 0.259 0.000 2.096 288 R HA -0.090 4.252 4.340 0.004 0.000 0.235 288 R C 2.302 178.609 176.300 0.013 0.000 1.127 288 R CA 1.868 58.061 56.100 0.155 0.000 0.968 288 R CB -1.024 29.333 30.300 0.094 0.000 0.861 288 R HN 0.282 nan 8.270 nan 0.000 0.440 289 S N -0.625 115.054 115.700 -0.035 0.000 2.368 289 S HA -0.078 4.394 4.470 0.004 0.000 0.224 289 S C 1.924 176.482 174.600 -0.070 0.000 1.029 289 S CA 1.250 59.399 58.200 -0.085 0.000 0.988 289 S CB -0.243 62.888 63.200 -0.114 0.000 0.838 289 S HN 0.126 nan 8.310 nan 0.000 0.462 290 V N 1.986 121.878 119.914 -0.038 0.000 2.392 290 V HA -0.201 3.921 4.120 0.004 0.000 0.249 290 V C 2.361 178.384 176.094 -0.118 0.000 1.059 290 V CA 1.677 63.937 62.300 -0.067 0.000 1.051 290 V CB -0.628 31.154 31.823 -0.068 0.000 0.658 290 V HN 0.493 nan 8.190 nan 0.000 0.455 291 E N 0.079 120.192 120.200 -0.144 0.000 2.051 291 E HA -0.215 4.137 4.350 0.004 0.000 0.192 291 E C 2.352 178.926 176.600 -0.044 0.000 0.991 291 E CA 1.346 57.683 56.400 -0.104 0.000 0.799 291 E CB -0.337 29.332 29.700 -0.051 0.000 0.748 291 E HN 0.602 nan 8.360 nan 0.000 0.449 292 A N 0.905 123.707 122.820 -0.030 0.000 1.933 292 A HA -0.157 4.166 4.320 0.004 0.000 0.218 292 A C 2.481 180.068 177.584 0.005 0.000 1.175 292 A CA 1.165 53.200 52.037 -0.003 0.000 0.628 292 A CB -0.667 18.308 19.000 -0.041 0.000 0.814 292 A HN 0.125 nan 8.150 nan 0.000 0.444 293 V N 0.049 119.944 119.914 -0.032 0.000 2.332 293 V HA -0.289 3.833 4.120 0.004 0.000 0.248 293 V C 2.752 178.843 176.094 -0.005 0.000 1.055 293 V CA 2.138 64.426 62.300 -0.019 0.000 1.038 293 V CB -0.703 31.102 31.823 -0.030 0.000 0.651 293 V HN 0.554 nan 8.190 nan 0.000 0.450 294 Q N -0.217 119.569 119.800 -0.024 0.000 2.079 294 Q HA -0.178 4.164 4.340 0.004 0.000 0.200 294 Q C 2.228 178.205 176.000 -0.038 0.000 0.974 294 Q CA 1.495 57.279 55.803 -0.032 0.000 0.840 294 Q CB -0.313 28.395 28.738 -0.051 0.000 0.898 294 Q HN 0.730 nan 8.270 nan 0.000 0.430 295 E N 0.333 120.517 120.200 -0.027 0.000 2.058 295 E HA -0.149 4.203 4.350 0.004 0.000 0.194 295 E C 2.089 178.649 176.600 -0.066 0.000 0.997 295 E CA 0.983 57.333 56.400 -0.084 0.000 0.801 295 E CB -0.158 29.556 29.700 0.024 0.000 0.746 295 E HN 0.298 nan 8.360 nan 0.000 0.450 296 I N 0.811 121.462 120.570 0.135 0.000 2.252 296 I HA -0.234 3.938 4.170 0.004 0.000 0.245 296 I C 2.395 178.568 176.117 0.093 0.000 1.102 296 I CA 1.045 62.478 61.300 0.223 0.000 1.385 296 I CB -0.311 37.795 38.000 0.178 0.000 1.064 296 I HN 0.086 nan 8.210 nan 0.000 0.414 297 T N -0.053 114.514 114.554 0.022 0.000 2.708 297 T HA -0.255 4.098 4.350 0.004 0.000 0.266 297 T C 1.830 176.498 174.700 -0.053 0.000 1.037 297 T CA 1.699 63.789 62.100 -0.017 0.000 1.146 297 T CB -0.267 68.605 68.868 0.006 0.000 0.865 297 T HN 0.438 nan 8.240 nan 0.000 0.435 298 E N -0.306 119.859 120.200 -0.059 0.000 2.085 298 E HA -0.209 4.143 4.350 0.004 0.000 0.194 298 E C 2.028 178.567 176.600 -0.101 0.000 0.994 298 E CA 1.125 57.474 56.400 -0.086 0.000 0.801 298 E CB -0.235 29.394 29.700 -0.118 0.000 0.743 298 E HN 0.621 nan 8.360 nan 0.000 0.453 299 Y N 0.744 120.905 120.300 -0.233 0.000 2.145 299 Y HA -0.192 4.360 4.550 0.003 0.000 0.286 299 Y C 2.098 177.908 175.900 -0.151 0.000 1.145 299 Y CA 1.768 59.750 58.100 -0.196 0.000 1.148 299 Y CB -0.719 37.661 38.460 -0.133 0.000 0.981 299 Y HN 0.132 nan 8.280 nan 0.000 0.507 300 A N 0.555 123.197 122.820 -0.297 0.000 1.917 300 A HA -0.259 4.063 4.320 0.004 0.000 0.219 300 A C 2.165 179.328 177.584 -0.702 0.000 1.182 300 A CA 2.205 53.839 52.037 -0.672 0.000 0.633 300 A CB -0.667 17.812 19.000 -0.869 0.000 0.819 300 A HN 0.563 nan 8.150 nan 0.000 0.448 301 K N 0.418 120.616 120.400 -0.337 0.000 2.360 301 K HA -0.085 4.237 4.320 0.004 0.000 0.201 301 K C 1.969 178.558 176.600 -0.019 0.000 1.046 301 K CA 1.315 57.587 56.287 -0.024 0.000 0.945 301 K CB -0.138 32.388 32.500 0.045 0.000 0.750 301 K HN 0.672 nan 8.250 nan 0.000 0.464 302 S N 0.389 116.007 115.700 -0.137 0.000 2.558 302 S HA 0.090 4.562 4.470 0.004 0.000 0.217 302 S C 0.723 175.345 174.600 0.036 0.000 0.975 302 S CA -0.347 57.828 58.200 -0.042 0.000 0.912 302 S CB -0.267 62.852 63.200 -0.134 0.000 0.776 302 S HN 0.086 nan 8.310 nan 0.000 0.526 303 I N 3.488 123.978 120.570 -0.133 0.000 2.505 303 I HA 0.222 4.394 4.170 0.004 0.000 0.287 303 I C -2.431 173.718 176.117 0.055 0.000 1.104 303 I CA -2.187 59.082 61.300 -0.051 0.000 1.387 303 I CB 0.251 38.182 38.000 -0.116 0.000 1.404 303 I HN -0.001 nan 8.210 nan 0.000 0.528 304 P HA 0.001 nan 4.420 nan 0.000 0.261 304 P C 0.911 178.235 177.300 0.041 0.000 1.183 304 P CA 0.810 63.900 63.100 -0.018 0.000 0.761 304 P CB 0.618 32.262 31.700 -0.094 0.000 0.785 305 G N 2.769 111.597 108.800 0.046 0.000 2.299 305 G HA2 -0.387 3.575 3.960 0.004 0.000 0.237 305 G HA3 -0.387 3.575 3.960 0.004 0.000 0.237 305 G C 0.916 175.862 174.900 0.077 0.000 1.027 305 G CA 0.217 45.347 45.100 0.049 0.000 0.619 305 G HN 0.490 nan 8.290 nan 0.000 0.513 306 F N 2.346 122.289 119.950 -0.012 0.000 2.095 306 F HA -0.070 4.459 4.527 0.003 0.000 0.298 306 F C 2.766 178.563 175.800 -0.004 0.000 1.104 306 F CA 3.318 61.314 58.000 -0.007 0.000 1.232 306 F CB -0.237 38.754 39.000 -0.014 0.000 0.987 306 F HN 0.498 nan 8.300 nan 0.000 0.475 307 V N -1.824 118.159 119.914 0.114 0.000 3.141 307 V HA -0.144 3.978 4.120 0.004 0.000 0.265 307 V C 1.163 177.221 176.094 -0.059 0.000 1.126 307 V CA 2.027 64.338 62.300 0.019 0.000 1.141 307 V CB -1.391 30.485 31.823 0.087 0.000 0.743 307 V HN 0.406 nan 8.190 nan 0.000 0.492 308 N N 0.267 118.932 118.700 -0.058 0.000 2.353 308 N HA 0.304 5.046 4.740 0.004 0.000 0.185 308 N C 0.338 175.792 175.510 -0.094 0.000 1.098 308 N CA -0.119 52.896 53.050 -0.059 0.000 0.872 308 N CB -0.002 38.468 38.487 -0.030 0.000 0.970 308 N HN 0.435 nan 8.380 nan 0.000 0.467 309 L N 1.067 122.191 121.223 -0.166 0.000 2.467 309 L HA 0.012 4.354 4.340 0.004 0.000 0.270 309 L C 0.853 177.626 176.870 -0.163 0.000 1.205 309 L CA -0.273 54.455 54.840 -0.185 0.000 0.828 309 L CB 0.254 42.130 42.059 -0.304 0.000 1.101 309 L HN 0.269 nan 8.230 nan 0.000 0.479 310 D N 1.707 122.038 120.400 -0.115 0.000 2.703 310 D HA -0.122 4.520 4.640 0.004 0.000 0.225 310 D C 1.028 177.261 176.300 -0.111 0.000 1.119 310 D CA 0.370 54.316 54.000 -0.089 0.000 0.845 310 D CB 0.841 41.604 40.800 -0.063 0.000 1.182 310 D HN 0.398 nan 8.370 nan 0.000 0.493 311 L N 3.898 125.073 121.223 -0.080 0.000 2.083 311 L HA -0.222 4.120 4.340 0.004 0.000 0.209 311 L C 2.158 178.996 176.870 -0.053 0.000 1.083 311 L CA 1.242 56.039 54.840 -0.072 0.000 0.752 311 L CB -0.453 41.582 42.059 -0.040 0.000 0.899 311 L HN 0.483 nan 8.230 nan 0.000 0.433 312 N N -0.283 118.396 118.700 -0.035 0.000 2.166 312 N HA -0.189 4.553 4.740 0.004 0.000 0.186 312 N C 1.343 176.848 175.510 -0.009 0.000 1.019 312 N CA 1.325 54.368 53.050 -0.012 0.000 0.856 312 N CB -0.085 38.399 38.487 -0.004 0.000 0.993 312 N HN 0.270 nan 8.380 nan 0.000 0.426 313 D N 0.625 121.001 120.400 -0.041 0.000 2.149 313 D HA -0.098 4.544 4.640 0.004 0.000 0.201 313 D C 1.891 178.151 176.300 -0.065 0.000 0.972 313 D CA 0.819 54.794 54.000 -0.042 0.000 0.835 313 D CB -0.231 40.528 40.800 -0.069 0.000 0.966 313 D HN 0.354 nan 8.370 nan 0.000 0.476 314 Q N 0.246 119.937 119.800 -0.182 0.000 2.077 314 Q HA -0.125 4.217 4.340 0.004 0.000 0.206 314 Q C 2.352 178.409 176.000 0.094 0.000 0.989 314 Q CA 1.081 56.737 55.803 -0.245 0.000 0.853 314 Q CB -0.123 28.390 28.738 -0.375 0.000 0.907 314 Q HN 0.158 nan 8.270 nan 0.000 0.418 315 V N 0.577 120.527 119.914 0.059 0.000 2.295 315 V HA -0.274 3.849 4.120 0.004 0.000 0.246 315 V C 2.222 178.384 176.094 0.113 0.000 1.049 315 V CA 2.231 64.584 62.300 0.088 0.000 1.024 315 V CB -0.852 31.000 31.823 0.049 0.000 0.648 315 V HN 0.456 nan 8.190 nan 0.000 0.447 316 T N 0.373 114.999 114.554 0.119 0.000 2.746 316 T HA -0.134 4.218 4.350 0.004 0.000 0.267 316 T C 1.880 176.741 174.700 0.268 0.000 1.039 316 T CA 1.533 63.753 62.100 0.200 0.000 1.142 316 T CB -0.297 68.672 68.868 0.170 0.000 0.866 316 T HN 0.294 nan 8.240 nan 0.000 0.444 317 L N 0.192 121.547 121.223 0.219 0.000 2.046 317 L HA -0.045 4.298 4.340 0.004 0.000 0.208 317 L C 2.468 179.487 176.870 0.249 0.000 1.077 317 L CA 1.113 56.105 54.840 0.254 0.000 0.747 317 L CB -0.544 41.706 42.059 0.319 0.000 0.896 317 L HN 0.250 nan 8.230 nan 0.000 0.432 318 L N -0.363 121.006 121.223 0.243 0.000 2.027 318 L HA -0.217 4.125 4.340 0.004 0.000 0.206 318 L C 2.719 179.654 176.870 0.108 0.000 1.074 318 L CA 1.211 56.151 54.840 0.167 0.000 0.745 318 L CB -0.482 41.676 42.059 0.164 0.000 0.898 318 L HN 0.220 nan 8.230 nan 0.000 0.433 319 K N -0.175 120.263 120.400 0.063 0.000 2.059 319 K HA -0.249 4.073 4.320 0.004 0.000 0.212 319 K C 2.041 178.537 176.600 -0.174 0.000 1.050 319 K CA 2.093 58.324 56.287 -0.094 0.000 0.927 319 K CB -0.213 32.157 32.500 -0.217 0.000 0.714 319 K HN 0.239 nan 8.250 nan 0.000 0.447 320 Y N -1.122 119.224 120.300 0.076 0.000 2.490 320 Y HA 0.110 4.663 4.550 0.005 0.000 0.285 320 Y C 2.252 178.190 175.900 0.064 0.000 1.117 320 Y CA 0.628 58.762 58.100 0.056 0.000 1.262 320 Y CB 0.198 38.678 38.460 0.032 0.000 1.043 320 Y HN 0.201 nan 8.280 nan 0.000 0.553 321 G N -0.224 108.691 108.800 0.192 0.000 2.492 321 G HA2 -0.127 3.835 3.960 0.004 0.000 0.214 321 G HA3 -0.127 3.835 3.960 0.004 0.000 0.214 321 G C 1.701 176.660 174.900 0.099 0.000 1.147 321 G CA 0.928 46.104 45.100 0.128 0.000 0.809 321 G HN 0.305 nan 8.290 nan 0.000 0.533 322 V N -0.966 119.014 119.914 0.110 0.000 2.332 322 V HA -0.221 3.901 4.120 0.004 0.000 0.248 322 V C 2.337 178.453 176.094 0.037 0.000 1.055 322 V CA 2.383 64.721 62.300 0.062 0.000 1.038 322 V CB -1.216 30.628 31.823 0.035 0.000 0.651 322 V HN 0.338 nan 8.190 nan 0.000 0.450 323 H N 0.911 120.002 119.070 0.035 0.000 2.389 323 H HA -0.018 4.540 4.556 0.003 0.000 0.299 323 H C 2.406 177.784 175.328 0.083 0.000 1.081 323 H CA 2.072 58.162 56.048 0.070 0.000 1.345 323 H CB -0.188 29.631 29.762 0.094 0.000 1.393 323 H HN 0.578 nan 8.280 nan 0.000 0.520 324 E N -0.105 120.157 120.200 0.104 0.000 2.110 324 E HA -0.139 4.213 4.350 0.004 0.000 0.193 324 E C 1.745 178.324 176.600 -0.034 0.000 0.988 324 E CA 0.903 57.283 56.400 -0.034 0.000 0.804 324 E CB 0.094 29.753 29.700 -0.068 0.000 0.745 324 E HN 0.375 nan 8.360 nan 0.000 0.458 325 I N 0.947 121.503 120.570 -0.024 0.000 2.252 325 I HA -0.212 3.961 4.170 0.004 0.000 0.245 325 I C 2.387 178.460 176.117 -0.074 0.000 1.102 325 I CA 1.135 62.401 61.300 -0.055 0.000 1.385 325 I CB -0.889 37.088 38.000 -0.039 0.000 1.064 325 I HN 0.151 nan 8.210 nan 0.000 0.414 326 I N -0.116 120.412 120.570 -0.070 0.000 2.151 326 I HA -0.376 3.796 4.170 0.004 0.000 0.243 326 I C 2.627 178.653 176.117 -0.151 0.000 1.080 326 I CA 1.776 62.991 61.300 -0.141 0.000 1.339 326 I CB -0.491 37.378 38.000 -0.218 0.000 1.039 326 I HN 0.102 nan 8.210 nan 0.000 0.409 327 Y N 0.890 121.060 120.300 -0.217 0.000 2.181 327 Y HA -0.271 4.281 4.550 0.004 0.000 0.288 327 Y C 2.872 178.679 175.900 -0.155 0.000 1.146 327 Y CA 2.045 59.995 58.100 -0.250 0.000 1.164 327 Y CB -0.871 37.344 38.460 -0.409 0.000 0.982 327 Y HN 0.131 nan 8.280 nan 0.000 0.515 328 T N -0.018 114.544 114.554 0.013 0.000 2.684 328 T HA -0.208 4.144 4.350 0.004 0.000 0.267 328 T C 1.917 176.632 174.700 0.026 0.000 1.036 328 T CA 1.653 63.746 62.100 -0.011 0.000 1.148 328 T CB -0.227 68.677 68.868 0.059 0.000 0.863 328 T HN 0.225 nan 8.240 nan 0.000 0.436 329 M N 0.360 119.932 119.600 -0.047 0.000 2.254 329 M HA 0.123 4.606 4.480 0.004 0.000 0.265 329 M C 2.357 178.612 176.300 -0.075 0.000 1.066 329 M CA 0.860 56.103 55.300 -0.095 0.000 1.123 329 M CB -1.086 31.361 32.600 -0.255 0.000 1.388 329 M HN 0.215 nan 8.290 nan 0.000 0.425 330 L N 1.352 122.510 121.223 -0.108 0.000 2.079 330 L HA -0.082 4.261 4.340 0.004 0.000 0.210 330 L C 2.550 179.374 176.870 -0.076 0.000 1.081 330 L CA 1.961 56.716 54.840 -0.142 0.000 0.752 330 L CB -0.809 41.086 42.059 -0.273 0.000 0.896 330 L HN 0.225 nan 8.230 nan 0.000 0.433 331 A N -1.344 121.484 122.820 0.012 0.000 1.940 331 A HA -0.221 4.102 4.320 0.004 0.000 0.219 331 A C 2.373 180.014 177.584 0.096 0.000 1.176 331 A CA 2.001 54.089 52.037 0.084 0.000 0.631 331 A CB -1.000 18.114 19.000 0.190 0.000 0.814 331 A HN 0.541 nan 8.150 nan 0.000 0.446 332 S N -0.352 115.409 115.700 0.101 0.000 2.440 332 S HA -0.061 4.411 4.470 0.004 0.000 0.238 332 S C 1.407 176.052 174.600 0.074 0.000 1.010 332 S CA 1.351 59.609 58.200 0.096 0.000 0.972 332 S CB -0.331 62.924 63.200 0.091 0.000 0.774 332 S HN 0.549 nan 8.310 nan 0.000 0.501 333 L N -0.217 121.033 121.223 0.045 0.000 2.607 333 L HA 0.322 4.664 4.340 0.004 0.000 0.228 333 L C 0.349 177.272 176.870 0.088 0.000 1.123 333 L CA 0.113 54.987 54.840 0.057 0.000 0.890 333 L CB -0.188 41.880 42.059 0.014 0.000 1.103 333 L HN 0.220 nan 8.230 nan 0.000 0.468 334 M N 0.739 120.384 119.600 0.075 0.000 2.436 334 M HA 0.312 4.794 4.480 0.004 0.000 0.331 334 M C -0.645 175.774 176.300 0.198 0.000 1.135 334 M CA -0.560 54.812 55.300 0.120 0.000 0.987 334 M CB 2.007 34.592 32.600 -0.025 0.000 1.687 334 M HN 0.051 nan 8.290 nan 0.000 0.445 335 N N 1.288 120.167 118.700 0.299 0.000 2.890 335 N HA 0.347 5.089 4.740 0.004 0.000 0.317 335 N C -0.053 175.641 175.510 0.308 0.000 1.355 335 N CA -1.034 52.169 53.050 0.254 0.000 0.803 335 N CB 0.390 39.001 38.487 0.206 0.000 1.465 335 N HN 0.608 nan 8.380 nan 0.000 0.591 336 K N -1.537 118.983 120.400 0.199 0.000 2.442 336 K HA -0.057 4.265 4.320 0.004 0.000 0.198 336 K C -0.424 176.200 176.600 0.039 0.000 1.044 336 K CA 1.313 57.681 56.287 0.135 0.000 0.948 336 K CB -0.134 32.412 32.500 0.077 0.000 0.762 336 K HN 0.420 nan 8.250 nan 0.000 0.472 337 D N 0.265 120.743 120.400 0.130 0.000 2.388 337 D HA 0.141 4.783 4.640 0.004 0.000 0.208 337 D C 0.874 177.243 176.300 0.116 0.000 1.035 337 D CA 0.933 55.004 54.000 0.118 0.000 0.875 337 D CB 1.149 42.078 40.800 0.214 0.000 0.984 337 D HN 0.437 nan 8.370 nan 0.000 0.508 338 G N -0.234 108.711 108.800 0.243 0.000 2.348 338 G HA2 0.375 4.337 3.960 0.004 0.000 0.296 338 G HA3 0.375 4.337 3.960 0.004 0.000 0.296 338 G C -2.085 172.883 174.900 0.115 0.000 1.258 338 G CA -0.226 44.851 45.100 -0.039 0.000 0.868 338 G HN 0.049 nan 8.290 nan 0.000 0.488 339 V N 0.195 119.909 119.914 -0.334 0.000 2.808 339 V HA 0.646 4.768 4.120 0.004 0.000 0.308 339 V C -0.637 175.417 176.094 -0.066 0.000 1.099 339 V CA -0.860 61.396 62.300 -0.074 0.000 0.920 339 V CB 1.663 33.425 31.823 -0.103 0.000 1.014 339 V HN 0.790 nan 8.190 nan 0.000 0.425 340 L N 6.966 128.276 121.223 0.145 0.000 2.410 340 L HA 0.429 4.771 4.340 0.004 0.000 0.273 340 L C 0.175 177.110 176.870 0.108 0.000 1.144 340 L CA 0.201 55.159 54.840 0.195 0.000 0.863 340 L CB 0.716 42.889 42.059 0.190 0.000 1.140 340 L HN 0.667 nan 8.230 nan 0.000 0.463 341 I N -0.867 119.785 120.570 0.136 0.000 2.910 341 I HA 0.504 4.676 4.170 0.004 0.000 0.310 341 I C 0.470 176.661 176.117 0.123 0.000 1.043 341 I CA -0.844 60.535 61.300 0.132 0.000 1.053 341 I CB 1.897 40.005 38.000 0.180 0.000 1.242 341 I HN 0.555 nan 8.210 nan 0.000 0.452 342 S N 1.919 117.687 115.700 0.113 0.000 3.628 342 S HA -0.192 4.280 4.470 0.004 0.000 0.373 342 S C 0.439 175.059 174.600 0.033 0.000 0.968 342 S CA 1.328 59.556 58.200 0.047 0.000 1.215 342 S CB -1.580 61.579 63.200 -0.068 0.000 0.912 342 S HN 0.957 nan 8.310 nan 0.000 0.495 343 E N -1.388 118.842 120.200 0.050 0.000 2.440 343 E HA -0.288 4.064 4.350 0.004 0.000 0.246 343 E C 1.022 177.652 176.600 0.051 0.000 1.165 343 E CA 0.850 57.276 56.400 0.044 0.000 0.726 343 E CB -1.678 28.040 29.700 0.030 0.000 1.271 343 E HN 1.613 nan 8.360 nan 0.000 0.397 344 G N -0.373 108.472 108.800 0.074 0.000 2.179 344 G HA2 -0.401 3.561 3.960 0.004 0.000 0.260 344 G HA3 -0.401 3.561 3.960 0.004 0.000 0.260 344 G C 0.627 175.585 174.900 0.096 0.000 0.977 344 G CA 0.620 45.777 45.100 0.095 0.000 0.641 344 G HN 0.445 nan 8.290 nan 0.000 0.533 345 Q N -0.149 119.693 119.800 0.071 0.000 2.369 345 Q HA 0.299 4.641 4.340 0.004 0.000 0.206 345 Q C 1.532 177.607 176.000 0.125 0.000 0.963 345 Q CA 0.921 56.761 55.803 0.062 0.000 0.894 345 Q CB 0.215 28.948 28.738 -0.009 0.000 0.965 345 Q HN 0.698 nan 8.270 nan 0.000 0.475 346 G N -0.467 108.433 108.800 0.166 0.000 2.605 346 G HA2 0.537 4.499 3.960 0.004 0.000 0.296 346 G HA3 0.537 4.499 3.960 0.004 0.000 0.296 346 G C -1.998 173.100 174.900 0.331 0.000 1.304 346 G CA -0.547 44.711 45.100 0.263 0.000 0.941 346 G HN 0.090 nan 8.290 nan 0.000 0.475 347 F N 0.854 120.909 119.950 0.176 0.000 2.617 347 F HA 0.652 5.181 4.527 0.003 0.000 0.325 347 F C -0.496 175.410 175.800 0.177 0.000 1.179 347 F CA -0.963 57.129 58.000 0.153 0.000 0.965 347 F CB 2.078 41.147 39.000 0.115 0.000 1.232 347 F HN 0.367 nan 8.300 nan 0.000 0.461 348 M N 6.098 125.529 119.600 -0.282 0.000 2.129 348 M HA 0.290 4.772 4.480 0.004 0.000 0.348 348 M C -0.032 176.077 176.300 -0.318 0.000 1.116 348 M CA -0.605 54.621 55.300 -0.124 0.000 1.022 348 M CB 1.396 34.041 32.600 0.075 0.000 1.599 348 M HN 0.789 nan 8.290 nan 0.000 0.449 349 T N 0.802 115.307 114.554 -0.081 0.000 2.898 349 T HA 0.182 4.534 4.350 0.004 0.000 0.301 349 T C 0.987 175.687 174.700 -0.000 0.000 1.049 349 T CA -0.381 61.700 62.100 -0.032 0.000 1.095 349 T CB 1.096 70.066 68.868 0.170 0.000 0.976 349 T HN 0.889 nan 8.240 nan 0.000 0.539 350 R N 0.645 121.044 120.500 -0.168 0.000 2.096 350 R HA -0.102 4.240 4.340 0.004 0.000 0.235 350 R C 2.083 178.279 176.300 -0.173 0.000 1.127 350 R CA 1.260 57.104 56.100 -0.428 0.000 0.968 350 R CB -0.115 29.656 30.300 -0.883 0.000 0.861 350 R HN 0.731 nan 8.270 nan 0.000 0.440 351 E N -0.103 120.067 120.200 -0.050 0.000 2.107 351 E HA -0.178 4.174 4.350 0.004 0.000 0.191 351 E C 1.600 178.258 176.600 0.096 0.000 0.982 351 E CA 0.813 57.225 56.400 0.020 0.000 0.809 351 E CB -0.265 29.466 29.700 0.052 0.000 0.756 351 E HN 0.313 nan 8.360 nan 0.000 0.459 352 F N 1.382 121.345 119.950 0.021 0.000 2.134 352 F HA -0.130 4.399 4.527 0.004 0.000 0.299 352 F C 2.058 177.885 175.800 0.045 0.000 1.097 352 F CA 1.049 59.072 58.000 0.039 0.000 1.264 352 F CB -0.333 38.694 39.000 0.045 0.000 1.001 352 F HN -0.086 nan 8.300 nan 0.000 0.479 353 L N 0.324 121.481 121.223 -0.110 0.000 2.017 353 L HA -0.223 4.119 4.340 0.004 0.000 0.208 353 L C 2.613 179.430 176.870 -0.088 0.000 1.073 353 L CA 1.645 56.403 54.840 -0.135 0.000 0.745 353 L CB -0.781 41.332 42.059 0.091 0.000 0.894 353 L HN 0.061 nan 8.230 nan 0.000 0.432 354 K N 0.013 120.387 120.400 -0.043 0.000 2.280 354 K HA -0.164 4.158 4.320 0.004 0.000 0.202 354 K C 2.083 178.665 176.600 -0.029 0.000 1.047 354 K CA 1.552 57.828 56.287 -0.017 0.000 0.942 354 K CB 0.029 32.513 32.500 -0.027 0.000 0.739 354 K HN 0.382 nan 8.250 nan 0.000 0.457 355 S N -0.149 115.505 115.700 -0.077 0.000 2.575 355 S HA 0.108 4.580 4.470 0.004 0.000 0.215 355 S C 0.939 175.481 174.600 -0.097 0.000 0.966 355 S CA -0.428 57.734 58.200 -0.063 0.000 0.911 355 S CB -0.168 63.017 63.200 -0.024 0.000 0.780 355 S HN 0.097 nan 8.310 nan 0.000 0.514 356 L N 1.592 122.726 121.223 -0.148 0.000 2.461 356 L HA 0.246 4.588 4.340 0.004 0.000 0.259 356 L C 1.555 178.428 176.870 0.004 0.000 1.248 356 L CA -0.574 54.196 54.840 -0.116 0.000 0.823 356 L CB 0.153 42.147 42.059 -0.110 0.000 1.111 356 L HN 0.247 nan 8.230 nan 0.000 0.516 357 R N 0.035 120.563 120.500 0.046 0.000 2.980 357 R HA -0.073 4.269 4.340 0.004 0.000 0.285 357 R C 1.496 177.868 176.300 0.120 0.000 1.072 357 R CA 0.800 56.957 56.100 0.094 0.000 1.203 357 R CB 0.282 30.654 30.300 0.120 0.000 1.163 357 R HN 0.659 nan 8.270 nan 0.000 0.545 358 K N 1.329 121.776 120.400 0.078 0.000 2.030 358 K HA -0.197 4.126 4.320 0.004 0.000 0.222 358 K C -0.385 176.194 176.600 -0.035 0.000 1.056 358 K CA 2.136 58.433 56.287 0.017 0.000 0.957 358 K CB -2.145 30.354 32.500 -0.000 0.000 0.727 358 K HN 0.724 nan 8.250 nan 0.000 0.452 359 P HA 0.218 nan 4.420 nan 0.000 0.252 359 P C 0.735 177.826 177.300 -0.349 0.000 1.218 359 P CA 0.196 63.115 63.100 -0.302 0.000 0.807 359 P CB 0.184 31.570 31.700 -0.524 0.000 1.072 360 F N 0.078 119.989 119.950 -0.065 0.000 2.743 360 F HA 0.252 4.782 4.527 0.004 0.000 0.297 360 F C 2.389 178.231 175.800 0.070 0.000 1.131 360 F CA 0.679 58.662 58.000 -0.028 0.000 1.426 360 F CB -0.736 38.211 39.000 -0.089 0.000 1.116 360 F HN -0.053 nan 8.300 nan 0.000 0.583 361 G N -0.849 108.049 108.800 0.164 0.000 2.484 361 G HA2 -0.135 3.827 3.960 0.004 0.000 0.218 361 G HA3 -0.135 3.827 3.960 0.004 0.000 0.218 361 G C 0.947 175.918 174.900 0.119 0.000 1.130 361 G CA 0.681 45.845 45.100 0.108 0.000 0.784 361 G HN 0.203 nan 8.290 nan 0.000 0.543 362 D N -0.754 119.725 120.400 0.131 0.000 2.538 362 D HA 0.123 4.765 4.640 0.004 0.000 0.231 362 D C 1.073 177.496 176.300 0.206 0.000 1.229 362 D CA -0.602 53.477 54.000 0.132 0.000 0.828 362 D CB 0.306 41.154 40.800 0.081 0.000 1.035 362 D HN 0.228 nan 8.370 nan 0.000 0.495 363 F N 1.311 121.321 119.950 0.099 0.000 2.163 363 F HA -0.047 4.482 4.527 0.004 0.000 0.297 363 F C 1.675 177.581 175.800 0.177 0.000 1.094 363 F CA 1.264 59.353 58.000 0.148 0.000 1.290 363 F CB 0.112 39.231 39.000 0.199 0.000 1.017 363 F HN -0.167 nan 8.300 nan 0.000 0.483 364 M N -0.313 119.236 119.600 -0.085 0.000 2.492 364 M HA 0.029 4.511 4.480 0.004 0.000 0.255 364 M C 1.852 178.238 176.300 0.143 0.000 1.139 364 M CA 0.455 55.649 55.300 -0.177 0.000 1.096 364 M CB -0.657 31.906 32.600 -0.063 0.000 1.360 364 M HN 0.074 nan 8.290 nan 0.000 0.480 365 E N 0.915 121.239 120.200 0.206 0.000 2.070 365 E HA -0.169 4.183 4.350 0.004 0.000 0.197 365 E C -0.704 176.031 176.600 0.226 0.000 1.004 365 E CA 1.662 58.207 56.400 0.241 0.000 0.805 365 E CB -1.570 28.214 29.700 0.141 0.000 0.744 365 E HN 0.317 nan 8.360 nan 0.000 0.451 366 P HA -0.079 nan 4.420 nan 0.000 0.221 366 P C 1.010 178.436 177.300 0.210 0.000 1.150 366 P CA 1.300 64.505 63.100 0.175 0.000 0.800 366 P CB 0.075 31.870 31.700 0.157 0.000 0.787 367 K N -1.326 119.151 120.400 0.128 0.000 2.057 367 K HA -0.050 4.272 4.320 0.004 0.000 0.206 367 K C 1.712 178.347 176.600 0.058 0.000 1.050 367 K CA 1.282 57.595 56.287 0.043 0.000 0.935 367 K CB -0.955 31.345 32.500 -0.334 0.000 0.715 367 K HN 0.067 nan 8.250 nan 0.000 0.439 368 F N 1.479 121.475 119.950 0.076 0.000 2.146 368 F HA -0.113 4.416 4.527 0.004 0.000 0.298 368 F C 2.032 177.890 175.800 0.097 0.000 1.096 368 F CA 1.344 59.386 58.000 0.070 0.000 1.275 368 F CB -0.206 38.815 39.000 0.036 0.000 1.008 368 F HN 0.097 nan 8.300 nan 0.000 0.480 369 E N -0.643 119.739 120.200 0.303 0.000 2.077 369 E HA -0.238 4.114 4.350 0.004 0.000 0.193 369 E C 2.068 178.789 176.600 0.202 0.000 0.989 369 E CA 1.378 57.905 56.400 0.213 0.000 0.800 369 E CB -0.440 29.367 29.700 0.177 0.000 0.746 369 E HN 0.419 nan 8.360 nan 0.000 0.452 370 F N 1.606 121.623 119.950 0.112 0.000 2.102 370 F HA -0.175 4.354 4.527 0.003 0.000 0.298 370 F C 2.193 178.072 175.800 0.131 0.000 1.105 370 F CA 1.522 59.583 58.000 0.102 0.000 1.239 370 F CB -0.348 38.700 39.000 0.080 0.000 0.991 370 F HN -0.060 nan 8.300 nan 0.000 0.474 371 A N 0.066 122.910 122.820 0.039 0.000 1.902 371 A HA -0.126 4.196 4.320 0.004 0.000 0.217 371 A C 2.316 179.886 177.584 -0.022 0.000 1.181 371 A CA 1.943 53.959 52.037 -0.036 0.000 0.623 371 A CB -1.433 17.608 19.000 0.068 0.000 0.818 371 A HN 0.318 nan 8.150 nan 0.000 0.443 372 V N 0.099 120.039 119.914 0.042 0.000 2.343 372 V HA -0.291 3.831 4.120 0.004 0.000 0.247 372 V C 2.478 178.558 176.094 -0.022 0.000 1.051 372 V CA 2.478 64.804 62.300 0.042 0.000 1.036 372 V CB -0.639 31.234 31.823 0.084 0.000 0.654 372 V HN 0.592 nan 8.190 nan 0.000 0.451 373 K N -0.837 119.529 120.400 -0.057 0.000 2.025 373 K HA -0.138 4.185 4.320 0.004 0.000 0.207 373 K C 2.096 178.611 176.600 -0.142 0.000 1.049 373 K CA 1.656 57.893 56.287 -0.083 0.000 0.933 373 K CB -0.355 32.111 32.500 -0.056 0.000 0.714 373 K HN 0.391 nan 8.250 nan 0.000 0.438 374 F N 2.830 122.513 119.950 -0.445 0.000 2.134 374 F HA -0.157 4.372 4.527 0.003 0.000 0.299 374 F C 1.605 177.243 175.800 -0.270 0.000 1.097 374 F CA 1.378 59.095 58.000 -0.472 0.000 1.264 374 F CB -0.138 38.349 39.000 -0.856 0.000 1.001 374 F HN 0.013 nan 8.300 nan 0.000 0.479 375 N N 0.659 119.280 118.700 -0.131 0.000 2.381 375 N HA -0.099 4.643 4.740 0.004 0.000 0.182 375 N C 1.870 177.285 175.510 -0.159 0.000 1.025 375 N CA 1.049 54.024 53.050 -0.126 0.000 0.888 375 N CB -0.648 37.835 38.487 -0.007 0.000 0.965 375 N HN 0.402 nan 8.380 nan 0.000 0.438 376 A N 0.725 123.451 122.820 -0.156 0.000 2.067 376 A HA -0.011 4.311 4.320 0.004 0.000 0.219 376 A C 2.110 179.587 177.584 -0.178 0.000 1.158 376 A CA 0.621 52.580 52.037 -0.130 0.000 0.661 376 A CB -0.520 18.421 19.000 -0.098 0.000 0.801 376 A HN 0.238 nan 8.150 nan 0.000 0.452 377 L N -1.075 119.972 121.223 -0.293 0.000 2.362 377 L HA -0.081 4.262 4.340 0.004 0.000 0.219 377 L C 0.384 177.074 176.870 -0.300 0.000 1.134 377 L CA 0.795 55.427 54.840 -0.347 0.000 0.807 377 L CB -0.726 41.014 42.059 -0.533 0.000 0.927 377 L HN 0.475 nan 8.230 nan 0.000 0.447 378 E N 0.475 120.537 120.200 -0.231 0.000 2.389 378 E HA -0.208 4.144 4.350 0.004 0.000 0.243 378 E C -0.257 176.312 176.600 -0.052 0.000 1.154 378 E CA -0.024 56.312 56.400 -0.106 0.000 0.723 378 E CB -1.633 28.049 29.700 -0.030 0.000 1.261 378 E HN 0.446 nan 8.360 nan 0.000 0.390 379 L N 1.228 122.344 121.223 -0.179 0.000 2.461 379 L HA 0.131 4.473 4.340 0.004 0.000 0.272 379 L C 1.044 177.920 176.870 0.011 0.000 1.197 379 L CA 0.021 54.807 54.840 -0.090 0.000 0.836 379 L CB 0.147 42.067 42.059 -0.231 0.000 1.105 379 L HN 0.151 nan 8.230 nan 0.000 0.477 380 D N -0.402 120.035 120.400 0.061 0.000 2.494 380 D HA 0.116 4.758 4.640 0.004 0.000 0.259 380 D C 0.352 176.673 176.300 0.035 0.000 1.109 380 D CA -0.685 53.341 54.000 0.044 0.000 1.040 380 D CB 0.649 41.459 40.800 0.016 0.000 1.175 380 D HN 0.361 nan 8.370 nan 0.000 0.584 381 D N -0.380 120.057 120.400 0.062 0.000 2.149 381 D HA -0.180 4.462 4.640 0.004 0.000 0.198 381 D C 1.701 177.922 176.300 -0.132 0.000 0.990 381 D CA 1.121 55.112 54.000 -0.016 0.000 0.839 381 D CB -0.080 40.865 40.800 0.242 0.000 0.948 381 D HN 0.318 nan 8.370 nan 0.000 0.460 382 S N 0.475 116.168 115.700 -0.011 0.000 2.365 382 S HA -0.166 4.306 4.470 0.004 0.000 0.225 382 S C 1.436 176.029 174.600 -0.012 0.000 1.039 382 S CA 1.397 59.557 58.200 -0.066 0.000 1.033 382 S CB -0.057 63.034 63.200 -0.183 0.000 0.887 382 S HN 0.217 nan 8.310 nan 0.000 0.447 383 D N 0.900 121.308 120.400 0.013 0.000 2.103 383 D HA -0.015 4.628 4.640 0.004 0.000 0.199 383 D C 2.035 178.396 176.300 0.102 0.000 0.978 383 D CA 0.774 54.816 54.000 0.071 0.000 0.829 383 D CB -0.469 40.379 40.800 0.081 0.000 0.981 383 D HN 0.353 nan 8.370 nan 0.000 0.464 384 L N 1.076 122.328 121.223 0.048 0.000 2.083 384 L HA -0.142 4.200 4.340 0.004 0.000 0.209 384 L C 2.632 179.555 176.870 0.088 0.000 1.083 384 L CA 0.970 55.897 54.840 0.145 0.000 0.752 384 L CB -0.441 41.693 42.059 0.124 0.000 0.899 384 L HN -0.033 nan 8.230 nan 0.000 0.433 385 A N 0.597 123.290 122.820 -0.212 0.000 1.917 385 A HA -0.229 4.093 4.320 0.004 0.000 0.219 385 A C 2.167 179.908 177.584 0.262 0.000 1.182 385 A CA 2.016 54.023 52.037 -0.050 0.000 0.633 385 A CB -0.722 18.230 19.000 -0.078 0.000 0.819 385 A HN 0.434 nan 8.150 nan 0.000 0.448 386 I N -2.418 118.292 120.570 0.235 0.000 2.406 386 I HA -0.102 4.071 4.170 0.004 0.000 0.249 386 I C 2.308 178.607 176.117 0.303 0.000 1.122 386 I CA 1.001 62.462 61.300 0.268 0.000 1.431 386 I CB -0.409 37.725 38.000 0.223 0.000 1.087 386 I HN 0.366 nan 8.210 nan 0.000 0.424 387 F N 2.989 123.040 119.950 0.168 0.000 2.095 387 F HA -0.237 4.292 4.527 0.003 0.000 0.298 387 F C 2.306 178.212 175.800 0.177 0.000 1.104 387 F CA 1.918 60.023 58.000 0.175 0.000 1.232 387 F CB -0.397 38.714 39.000 0.185 0.000 0.987 387 F HN 0.063 nan 8.300 nan 0.000 0.475 388 I N -1.112 119.495 120.570 0.061 0.000 2.493 388 I HA -0.011 4.161 4.170 0.004 0.000 0.254 388 I C 2.300 178.471 176.117 0.090 0.000 1.160 388 I CA 1.348 62.623 61.300 -0.042 0.000 1.445 388 I CB -1.287 36.737 38.000 0.041 0.000 1.086 388 I HN 0.094 nan 8.210 nan 0.000 0.433 389 A N 1.598 124.564 122.820 0.244 0.000 1.898 389 A HA -0.061 4.261 4.320 0.004 0.000 0.216 389 A C 2.420 180.064 177.584 0.101 0.000 1.181 389 A CA 1.922 54.086 52.037 0.212 0.000 0.620 389 A CB -1.062 18.076 19.000 0.230 0.000 0.819 389 A HN 0.331 nan 8.150 nan 0.000 0.442 390 V N 0.364 120.322 119.914 0.075 0.000 2.287 390 V HA -0.311 3.811 4.120 0.004 0.000 0.248 390 V C 2.429 178.510 176.094 -0.022 0.000 1.053 390 V CA 2.197 64.525 62.300 0.047 0.000 1.027 390 V CB -0.742 31.132 31.823 0.084 0.000 0.646 390 V HN 0.586 nan 8.190 nan 0.000 0.447 391 I N -0.371 120.116 120.570 -0.139 0.000 2.163 391 I HA -0.275 3.897 4.170 0.004 0.000 0.243 391 I C 2.287 178.390 176.117 -0.023 0.000 1.085 391 I CA 1.898 63.114 61.300 -0.139 0.000 1.347 391 I CB -0.383 37.461 38.000 -0.261 0.000 1.044 391 I HN 0.233 nan 8.210 nan 0.000 0.408 392 I N 0.267 120.846 120.570 0.014 0.000 2.208 392 I HA -0.251 3.921 4.170 0.004 0.000 0.245 392 I C 1.279 177.468 176.117 0.120 0.000 1.097 392 I CA 0.972 62.314 61.300 0.071 0.000 1.363 392 I CB -0.244 37.782 38.000 0.044 0.000 1.051 392 I HN 0.172 nan 8.210 nan 0.000 0.413 393 L N 1.960 123.249 121.223 0.111 0.000 2.821 393 L HA 0.144 4.486 4.340 0.004 0.000 0.239 393 L C 0.160 177.082 176.870 0.086 0.000 1.391 393 L CA 0.551 55.470 54.840 0.131 0.000 1.231 393 L CB -1.268 40.871 42.059 0.132 0.000 1.598 393 L HN 0.091 nan 8.230 nan 0.000 0.428 394 S N -0.005 115.738 115.700 0.073 0.000 2.452 394 S HA 0.317 4.789 4.470 0.004 0.000 0.284 394 S C 1.388 176.007 174.600 0.033 0.000 1.171 394 S CA -0.349 57.876 58.200 0.042 0.000 1.064 394 S CB 1.652 64.867 63.200 0.025 0.000 0.967 394 S HN 0.598 nan 8.310 nan 0.000 0.484 395 G N 1.642 110.455 108.800 0.022 0.000 2.744 395 G HA2 -0.060 3.903 3.960 0.004 0.000 0.211 395 G HA3 -0.060 3.903 3.960 0.004 0.000 0.211 395 G C 0.376 175.268 174.900 -0.012 0.000 1.143 395 G CA 0.005 45.111 45.100 0.009 0.000 0.788 395 G HN 0.767 nan 8.290 nan 0.000 0.534 396 D N 0.286 120.672 120.400 -0.023 0.000 2.772 396 D HA 0.189 4.831 4.640 0.004 0.000 0.273 396 D C -0.113 176.131 176.300 -0.094 0.000 1.233 396 D CA -0.585 53.385 54.000 -0.051 0.000 0.984 396 D CB 0.317 41.092 40.800 -0.042 0.000 1.000 396 D HN -0.119 nan 8.370 nan 0.000 0.514 397 R N 1.541 121.972 120.500 -0.116 0.000 2.664 397 R HA 0.499 4.842 4.340 0.004 0.000 0.286 397 R C -2.466 173.672 176.300 -0.269 0.000 0.967 397 R CA -2.127 53.822 56.100 -0.251 0.000 0.933 397 R CB 0.854 31.056 30.300 -0.163 0.000 1.146 397 R HN 0.250 nan 8.270 nan 0.000 0.468 398 P HA 0.053 nan 4.420 nan 0.000 0.268 398 P C 0.501 177.724 177.300 -0.127 0.000 1.205 398 P CA 0.355 63.302 63.100 -0.255 0.000 0.771 398 P CB 0.496 32.023 31.700 -0.287 0.000 0.858 399 G N 1.737 110.505 108.800 -0.054 0.000 2.143 399 G HA2 -0.237 3.725 3.960 0.004 0.000 0.248 399 G HA3 -0.237 3.725 3.960 0.004 0.000 0.248 399 G C -0.011 174.891 174.900 0.003 0.000 0.991 399 G CA -0.259 44.839 45.100 -0.004 0.000 0.689 399 G HN 0.476 nan 8.290 nan 0.000 0.522 400 L N -0.044 121.171 121.223 -0.014 0.000 2.416 400 L HA 0.352 4.694 4.340 0.004 0.000 0.272 400 L C 1.982 178.846 176.870 -0.010 0.000 1.161 400 L CA -0.491 54.345 54.840 -0.007 0.000 0.845 400 L CB 0.786 42.837 42.059 -0.013 0.000 1.119 400 L HN 0.103 nan 8.230 nan 0.000 0.464 401 L N 1.883 123.100 121.223 -0.010 0.000 2.253 401 L HA 0.114 4.456 4.340 0.004 0.000 0.205 401 L C 0.641 177.502 176.870 -0.015 0.000 1.078 401 L CA 0.547 55.379 54.840 -0.012 0.000 0.805 401 L CB -0.014 42.037 42.059 -0.013 0.000 0.963 401 L HN 0.609 nan 8.230 nan 0.000 0.459 402 N N -0.623 118.065 118.700 -0.019 0.000 2.664 402 N HA 0.173 4.915 4.740 0.004 0.000 0.257 402 N C 0.226 175.727 175.510 -0.016 0.000 1.108 402 N CA -0.084 52.955 53.050 -0.018 0.000 0.822 402 N CB 1.466 39.940 38.487 -0.023 0.000 1.199 402 N HN -0.229 nan 8.380 nan 0.000 0.529 403 V N 2.889 122.796 119.914 -0.011 0.000 2.719 403 V HA -0.090 4.032 4.120 0.004 0.000 0.252 403 V C 2.369 178.463 176.094 -0.000 0.000 1.065 403 V CA 1.220 63.517 62.300 -0.005 0.000 1.086 403 V CB -0.350 31.469 31.823 -0.006 0.000 0.700 403 V HN 0.601 nan 8.190 nan 0.000 0.467 404 K N 1.030 121.429 120.400 -0.002 0.000 1.991 404 K HA -0.173 4.149 4.320 0.004 0.000 0.212 404 K C -0.142 176.461 176.600 0.005 0.000 1.049 404 K CA 2.115 58.404 56.287 0.002 0.000 0.932 404 K CB -1.071 31.429 32.500 0.000 0.000 0.717 404 K HN 0.426 nan 8.250 nan 0.000 0.441 405 P HA -0.119 nan 4.420 nan 0.000 0.221 405 P C 1.435 178.742 177.300 0.012 0.000 1.150 405 P CA 1.254 64.356 63.100 0.002 0.000 0.800 405 P CB -0.065 31.628 31.700 -0.011 0.000 0.787 406 I N 0.628 121.204 120.570 0.011 0.000 2.127 406 I HA -0.226 3.946 4.170 0.004 0.000 0.241 406 I C 2.487 178.630 176.117 0.043 0.000 1.075 406 I CA 1.656 62.974 61.300 0.031 0.000 1.334 406 I CB -0.723 37.293 38.000 0.026 0.000 1.040 406 I HN -0.037 nan 8.210 nan 0.000 0.405 407 E N 0.461 120.680 120.200 0.032 0.000 2.208 407 E HA -0.181 4.171 4.350 0.004 0.000 0.193 407 E C 1.563 178.187 176.600 0.040 0.000 0.988 407 E CA 0.845 57.267 56.400 0.037 0.000 0.828 407 E CB -0.093 29.624 29.700 0.028 0.000 0.763 407 E HN 0.491 nan 8.360 nan 0.000 0.478 408 D N 1.037 121.457 120.400 0.033 0.000 2.097 408 D HA -0.122 4.520 4.640 0.004 0.000 0.195 408 D C 2.030 178.355 176.300 0.041 0.000 0.989 408 D CA 0.876 54.895 54.000 0.032 0.000 0.827 408 D CB -0.151 40.663 40.800 0.022 0.000 0.966 408 D HN 0.192 nan 8.370 nan 0.000 0.456 409 I N 0.708 121.306 120.570 0.047 0.000 2.179 409 I HA -0.252 3.920 4.170 0.004 0.000 0.242 409 I C 2.633 178.794 176.117 0.073 0.000 1.088 409 I CA 0.968 62.304 61.300 0.060 0.000 1.357 409 I CB -0.268 37.776 38.000 0.073 0.000 1.051 409 I HN -0.017 nan 8.210 nan 0.000 0.409 410 Q N 0.686 120.532 119.800 0.077 0.000 2.124 410 Q HA -0.300 4.042 4.340 0.004 0.000 0.202 410 Q C 1.791 177.847 176.000 0.093 0.000 0.977 410 Q CA 2.210 58.065 55.803 0.087 0.000 0.850 410 Q CB -0.071 28.714 28.738 0.078 0.000 0.901 410 Q HN 0.454 nan 8.270 nan 0.000 0.429 411 D N -0.076 120.371 120.400 0.078 0.000 2.104 411 D HA -0.177 4.465 4.640 0.004 0.000 0.194 411 D C 1.457 177.803 176.300 0.077 0.000 0.994 411 D CA 1.701 55.748 54.000 0.079 0.000 0.830 411 D CB -0.164 40.671 40.800 0.059 0.000 0.959 411 D HN 0.220 nan 8.370 nan 0.000 0.452 412 N N -0.784 117.955 118.700 0.065 0.000 2.084 412 N HA -0.061 4.681 4.740 0.004 0.000 0.190 412 N C 1.833 177.387 175.510 0.074 0.000 1.030 412 N CA 0.848 53.932 53.050 0.057 0.000 0.849 412 N CB -0.179 38.336 38.487 0.046 0.000 1.012 412 N HN 0.220 nan 8.380 nan 0.000 0.423 413 L N 0.047 121.326 121.223 0.094 0.000 2.042 413 L HA -0.162 4.180 4.340 0.004 0.000 0.210 413 L C 2.024 178.984 176.870 0.151 0.000 1.076 413 L CA 0.878 55.791 54.840 0.121 0.000 0.749 413 L CB -0.468 41.669 42.059 0.130 0.000 0.893 413 L HN 0.214 nan 8.230 nan 0.000 0.432 414 L N -0.856 120.468 121.223 0.168 0.000 2.046 414 L HA -0.236 4.107 4.340 0.004 0.000 0.208 414 L C 2.751 179.703 176.870 0.137 0.000 1.077 414 L CA 1.309 56.302 54.840 0.255 0.000 0.747 414 L CB -0.429 41.803 42.059 0.288 0.000 0.896 414 L HN 0.323 nan 8.230 nan 0.000 0.432 415 Q N -0.548 119.287 119.800 0.058 0.000 2.084 415 Q HA -0.187 4.155 4.340 0.004 0.000 0.202 415 Q C 2.437 178.411 176.000 -0.045 0.000 0.978 415 Q CA 1.521 57.304 55.803 -0.034 0.000 0.844 415 Q CB -0.266 28.468 28.738 -0.007 0.000 0.898 415 Q HN 0.571 nan 8.270 nan 0.000 0.426 416 A N 0.841 123.673 122.820 0.020 0.000 1.933 416 A HA -0.173 4.149 4.320 0.004 0.000 0.218 416 A C 2.033 179.641 177.584 0.040 0.000 1.175 416 A CA 1.087 53.145 52.037 0.034 0.000 0.628 416 A CB -0.544 18.498 19.000 0.071 0.000 0.814 416 A HN 0.338 nan 8.150 nan 0.000 0.444 417 L N 0.097 121.372 121.223 0.088 0.000 2.046 417 L HA -0.132 4.210 4.340 0.004 0.000 0.208 417 L C 2.258 179.130 176.870 0.003 0.000 1.077 417 L CA 2.641 57.569 54.840 0.147 0.000 0.747 417 L CB -0.650 41.617 42.059 0.345 0.000 0.896 417 L HN 0.606 nan 8.230 nan 0.000 0.432 418 E N -0.850 119.161 120.200 -0.314 0.000 2.051 418 E HA -0.272 4.080 4.350 0.004 0.000 0.192 418 E C 2.197 178.634 176.600 -0.272 0.000 0.991 418 E CA 1.588 57.586 56.400 -0.670 0.000 0.799 418 E CB -0.242 28.823 29.700 -1.057 0.000 0.748 418 E HN 0.433 nan 8.360 nan 0.000 0.449 419 L N 1.357 122.481 121.223 -0.166 0.000 1.994 419 L HA -0.216 4.126 4.340 0.004 0.000 0.208 419 L C 2.533 179.379 176.870 -0.040 0.000 1.071 419 L CA 2.241 57.029 54.840 -0.086 0.000 0.745 419 L CB -0.897 41.127 42.059 -0.057 0.000 0.892 419 L HN 0.171 nan 8.230 nan 0.000 0.431 420 Q N -0.230 119.563 119.800 -0.013 0.000 2.096 420 Q HA -0.238 4.104 4.340 0.004 0.000 0.208 420 Q C 2.034 178.064 176.000 0.051 0.000 0.993 420 Q CA 2.554 58.369 55.803 0.019 0.000 0.862 420 Q CB -0.655 28.112 28.738 0.049 0.000 0.915 420 Q HN 0.648 nan 8.270 nan 0.000 0.416 421 L N -0.622 120.644 121.223 0.072 0.000 2.156 421 L HA -0.140 4.203 4.340 0.004 0.000 0.208 421 L C 2.463 179.397 176.870 0.107 0.000 1.095 421 L CA 1.278 56.204 54.840 0.144 0.000 0.770 421 L CB -0.370 41.754 42.059 0.107 0.000 0.914 421 L HN 0.024 nan 8.230 nan 0.000 0.439 422 K N 0.170 120.585 120.400 0.025 0.000 2.097 422 K HA -0.012 4.310 4.320 0.004 0.000 0.205 422 K C 1.962 178.565 176.600 0.004 0.000 1.050 422 K CA 0.956 57.247 56.287 0.007 0.000 0.938 422 K CB -0.446 32.036 32.500 -0.030 0.000 0.718 422 K HN 0.329 nan 8.250 nan 0.000 0.442 423 L N 0.340 121.558 121.223 -0.008 0.000 2.162 423 L HA 0.072 4.414 4.340 0.004 0.000 0.205 423 L C 2.293 179.128 176.870 -0.059 0.000 1.086 423 L CA 1.044 55.865 54.840 -0.030 0.000 0.778 423 L CB -0.288 41.750 42.059 -0.035 0.000 0.928 423 L HN 0.232 nan 8.230 nan 0.000 0.446 424 N N -1.019 117.639 118.700 -0.070 0.000 2.395 424 N HA -0.070 4.672 4.740 0.004 0.000 0.175 424 N C 0.477 175.730 175.510 -0.428 0.000 1.029 424 N CA 0.777 53.691 53.050 -0.226 0.000 0.897 424 N CB 0.368 38.717 38.487 -0.230 0.000 0.991 424 N HN 0.271 nan 8.380 nan 0.000 0.441 425 H N -0.660 118.387 119.070 -0.038 0.000 2.439 425 H HA 0.249 4.807 4.556 0.004 0.000 0.230 425 H C -1.870 173.441 175.328 -0.028 0.000 1.420 425 H CA -1.235 54.792 56.048 -0.036 0.000 1.305 425 H CB 1.349 31.087 29.762 -0.040 0.000 1.667 425 H HN 0.268 nan 8.280 nan 0.000 0.515 426 P HA -0.149 nan 4.420 nan 0.000 0.225 426 P C 1.323 178.637 177.300 0.024 0.000 1.148 426 P CA 1.048 64.160 63.100 0.021 0.000 0.779 426 P CB 0.439 32.136 31.700 -0.006 0.000 0.780 427 E N -0.032 120.186 120.200 0.030 0.000 2.489 427 E HA 0.042 4.394 4.350 0.004 0.000 0.193 427 E C -0.190 176.423 176.600 0.023 0.000 1.057 427 E CA 0.226 56.638 56.400 0.021 0.000 0.866 427 E CB -0.348 29.361 29.700 0.014 0.000 0.916 427 E HN 0.024 nan 8.360 nan 0.000 0.500 428 S N 1.211 116.932 115.700 0.035 0.000 2.399 428 S HA 0.151 4.623 4.470 0.004 0.000 0.215 428 S C 0.633 175.245 174.600 0.019 0.000 1.456 428 S CA -0.173 58.037 58.200 0.016 0.000 1.199 428 S CB 1.125 64.323 63.200 -0.003 0.000 1.063 428 S HN 0.295 nan 8.310 nan 0.000 0.476 429 S N 1.702 117.414 115.700 0.020 0.000 2.447 429 S HA -0.172 4.300 4.470 0.004 0.000 0.233 429 S C 1.802 176.429 174.600 0.044 0.000 1.006 429 S CA 0.573 58.791 58.200 0.030 0.000 0.957 429 S CB -0.216 62.998 63.200 0.025 0.000 0.773 429 S HN 0.713 nan 8.310 nan 0.000 0.507 430 Q N 0.847 120.662 119.800 0.026 0.000 2.425 430 Q HA 0.155 4.497 4.340 0.004 0.000 0.204 430 Q C 1.817 177.826 176.000 0.016 0.000 0.933 430 Q CA 0.235 56.053 55.803 0.024 0.000 0.939 430 Q CB -0.596 28.144 28.738 0.003 0.000 1.044 430 Q HN 0.502 nan 8.270 nan 0.000 0.513 431 L N 0.699 121.924 121.223 0.003 0.000 2.012 431 L HA -0.103 4.239 4.340 0.004 0.000 0.210 431 L C 2.162 179.037 176.870 0.007 0.000 1.073 431 L CA 1.669 56.477 54.840 -0.053 0.000 0.748 431 L CB -1.020 40.958 42.059 -0.135 0.000 0.891 431 L HN 0.202 nan 8.230 nan 0.000 0.431 432 F N 0.380 120.293 119.950 -0.061 0.000 2.065 432 F HA -0.284 4.244 4.527 0.002 0.000 0.298 432 F C 2.342 178.142 175.800 0.000 0.000 1.112 432 F CA 1.778 59.766 58.000 -0.020 0.000 1.212 432 F CB -0.940 38.064 39.000 0.007 0.000 0.975 432 F HN 0.167 nan 8.300 nan 0.000 0.476 433 A N 0.292 123.087 122.820 -0.042 0.000 1.883 433 A HA -0.236 4.087 4.320 0.004 0.000 0.217 433 A C 2.335 179.847 177.584 -0.119 0.000 1.186 433 A CA 2.000 53.963 52.037 -0.124 0.000 0.624 433 A CB -0.780 18.212 19.000 -0.013 0.000 0.822 433 A HN 0.451 nan 8.150 nan 0.000 0.444 434 K N -1.121 119.232 120.400 -0.079 0.000 2.057 434 K HA -0.124 4.198 4.320 0.004 0.000 0.207 434 K C 1.916 178.466 176.600 -0.083 0.000 1.049 434 K CA 1.311 57.553 56.287 -0.075 0.000 0.931 434 K CB -0.395 32.052 32.500 -0.087 0.000 0.714 434 K HN 0.377 nan 8.250 nan 0.000 0.440 435 L N 1.606 122.751 121.223 -0.129 0.000 2.046 435 L HA -0.132 4.210 4.340 0.004 0.000 0.208 435 L C 2.000 178.875 176.870 0.009 0.000 1.077 435 L CA 1.462 56.221 54.840 -0.135 0.000 0.747 435 L CB -0.506 41.428 42.059 -0.207 0.000 0.896 435 L HN 0.138 nan 8.230 nan 0.000 0.432 436 L N -1.085 120.078 121.223 -0.100 0.000 2.131 436 L HA -0.238 4.104 4.340 0.004 0.000 0.210 436 L C 2.548 179.428 176.870 0.017 0.000 1.092 436 L CA 1.414 56.215 54.840 -0.064 0.000 0.759 436 L CB -0.563 41.332 42.059 -0.273 0.000 0.903 436 L HN 0.483 nan 8.230 nan 0.000 0.435 437 Q N 0.171 119.972 119.800 0.002 0.000 2.167 437 Q HA -0.176 4.166 4.340 0.004 0.000 0.202 437 Q C 2.082 178.144 176.000 0.103 0.000 0.970 437 Q CA 1.037 56.860 55.803 0.035 0.000 0.855 437 Q CB 0.263 29.009 28.738 0.013 0.000 0.911 437 Q HN 0.306 nan 8.270 nan 0.000 0.438 438 K N 0.187 120.685 120.400 0.163 0.000 2.211 438 K HA -0.072 4.250 4.320 0.004 0.000 0.203 438 K C 1.979 178.780 176.600 0.335 0.000 1.050 438 K CA 0.908 57.377 56.287 0.303 0.000 0.945 438 K CB -0.151 32.600 32.500 0.418 0.000 0.732 438 K HN 0.396 nan 8.250 nan 0.000 0.451 439 M N 0.531 120.322 119.600 0.319 0.000 2.149 439 M HA -0.157 4.325 4.480 0.004 0.000 0.261 439 M C 2.314 178.663 176.300 0.082 0.000 1.064 439 M CA 2.118 57.551 55.300 0.222 0.000 1.102 439 M CB -0.861 31.836 32.600 0.161 0.000 1.369 439 M HN 0.236 nan 8.290 nan 0.000 0.408 440 T N -2.228 112.370 114.554 0.074 0.000 2.896 440 T HA -0.090 4.262 4.350 0.004 0.000 0.263 440 T C 1.271 175.976 174.700 0.009 0.000 1.050 440 T CA 1.283 63.398 62.100 0.026 0.000 1.140 440 T CB -0.338 68.544 68.868 0.024 0.000 0.877 440 T HN 0.193 nan 8.240 nan 0.000 0.457 441 D N 1.738 122.171 120.400 0.054 0.000 2.133 441 D HA -0.052 4.590 4.640 0.004 0.000 0.195 441 D C 2.094 178.321 176.300 -0.121 0.000 0.997 441 D CA 0.924 54.947 54.000 0.040 0.000 0.840 441 D CB -0.557 40.363 40.800 0.201 0.000 0.947 441 D HN 0.375 nan 8.370 nan 0.000 0.452 442 L N 0.415 121.534 121.223 -0.174 0.000 2.042 442 L HA -0.169 4.173 4.340 0.004 0.000 0.210 442 L C 2.589 179.254 176.870 -0.341 0.000 1.076 442 L CA 1.226 55.823 54.840 -0.404 0.000 0.749 442 L CB -0.234 41.653 42.059 -0.288 0.000 0.893 442 L HN 0.002 nan 8.230 nan 0.000 0.432 443 R N -0.599 119.792 120.500 -0.181 0.000 2.092 443 R HA -0.195 4.148 4.340 0.004 0.000 0.231 443 R C 2.226 178.446 176.300 -0.134 0.000 1.119 443 R CA 1.264 57.284 56.100 -0.133 0.000 0.970 443 R CB -0.302 29.956 30.300 -0.071 0.000 0.864 443 R HN 0.315 nan 8.270 nan 0.000 0.440 444 Q N 1.367 121.091 119.800 -0.127 0.000 2.046 444 Q HA -0.067 4.275 4.340 0.004 0.000 0.200 444 Q C 1.961 177.878 176.000 -0.139 0.000 0.975 444 Q CA 1.454 57.199 55.803 -0.098 0.000 0.836 444 Q CB -0.182 28.522 28.738 -0.057 0.000 0.896 444 Q HN 0.330 nan 8.270 nan 0.000 0.428 445 I N -0.569 119.849 120.570 -0.252 0.000 2.208 445 I HA -0.271 3.902 4.170 0.004 0.000 0.245 445 I C 2.098 178.007 176.117 -0.346 0.000 1.097 445 I CA 0.950 62.040 61.300 -0.350 0.000 1.363 445 I CB -0.535 37.046 38.000 -0.698 0.000 1.051 445 I HN 0.036 nan 8.210 nan 0.000 0.413 446 V N 0.748 120.418 119.914 -0.407 0.000 2.295 446 V HA -0.279 3.844 4.120 0.004 0.000 0.246 446 V C 2.586 178.659 176.094 -0.035 0.000 1.049 446 V CA 2.612 64.789 62.300 -0.204 0.000 1.024 446 V CB -1.058 30.663 31.823 -0.170 0.000 0.648 446 V HN 0.487 nan 8.190 nan 0.000 0.447 447 T N -0.533 113.988 114.554 -0.056 0.000 2.720 447 T HA -0.276 4.076 4.350 0.004 0.000 0.268 447 T C 1.861 176.560 174.700 -0.001 0.000 1.037 447 T CA 1.884 63.971 62.100 -0.022 0.000 1.144 447 T CB -0.272 68.578 68.868 -0.029 0.000 0.864 447 T HN 0.642 nan 8.240 nan 0.000 0.444 448 E N 0.035 120.236 120.200 0.002 0.000 2.110 448 E HA -0.247 4.105 4.350 0.004 0.000 0.193 448 E C 2.117 178.770 176.600 0.089 0.000 0.988 448 E CA 1.193 57.613 56.400 0.033 0.000 0.804 448 E CB -0.100 29.619 29.700 0.031 0.000 0.745 448 E HN 0.652 nan 8.360 nan 0.000 0.458 449 H N -0.043 119.055 119.070 0.046 0.000 2.389 449 H HA -0.083 4.475 4.556 0.003 0.000 0.299 449 H C 2.008 177.401 175.328 0.108 0.000 1.081 449 H CA 1.966 58.100 56.048 0.145 0.000 1.345 449 H CB -0.022 29.898 29.762 0.264 0.000 1.393 449 H HN 0.160 nan 8.280 nan 0.000 0.520 450 V N -0.193 119.706 119.914 -0.025 0.000 2.548 450 V HA -0.184 3.938 4.120 0.004 0.000 0.249 450 V C 2.184 178.221 176.094 -0.094 0.000 1.055 450 V CA 1.690 63.932 62.300 -0.096 0.000 1.065 450 V CB -0.954 30.840 31.823 -0.048 0.000 0.681 450 V HN 0.671 nan 8.190 nan 0.000 0.462 451 Q N 0.429 120.194 119.800 -0.058 0.000 2.224 451 Q HA -0.137 4.205 4.340 0.004 0.000 0.203 451 Q C 2.108 178.059 176.000 -0.081 0.000 0.970 451 Q CA 2.139 57.908 55.803 -0.056 0.000 0.865 451 Q CB -0.442 28.278 28.738 -0.031 0.000 0.922 451 Q HN 0.599 nan 8.270 nan 0.000 0.445 452 L N 0.097 121.263 121.223 -0.096 0.000 2.131 452 L HA 0.030 4.372 4.340 0.004 0.000 0.206 452 L C 2.090 178.837 176.870 -0.205 0.000 1.087 452 L CA 1.024 55.790 54.840 -0.123 0.000 0.767 452 L CB -0.067 41.965 42.059 -0.045 0.000 0.917 452 L HN 0.296 nan 8.230 nan 0.000 0.441 453 L N -0.954 120.127 121.223 -0.237 0.000 2.093 453 L HA -0.177 4.166 4.340 0.004 0.000 0.208 453 L C 2.605 179.383 176.870 -0.153 0.000 1.085 453 L CA 0.733 55.447 54.840 -0.210 0.000 0.755 453 L CB -0.553 41.401 42.059 -0.176 0.000 0.904 453 L HN 0.343 nan 8.230 nan 0.000 0.435 454 Q N -0.428 119.298 119.800 -0.123 0.000 2.170 454 Q HA -0.138 4.204 4.340 0.004 0.000 0.203 454 Q C 2.382 178.316 176.000 -0.110 0.000 0.976 454 Q CA 1.250 56.998 55.803 -0.092 0.000 0.858 454 Q CB -0.426 28.270 28.738 -0.069 0.000 0.907 454 Q HN 0.404 nan 8.270 nan 0.000 0.433 455 V N 1.004 120.833 119.914 -0.142 0.000 2.307 455 V HA -0.173 3.949 4.120 0.004 0.000 0.245 455 V C 1.765 177.735 176.094 -0.206 0.000 1.045 455 V CA 0.986 63.190 62.300 -0.160 0.000 1.024 455 V CB -0.388 31.329 31.823 -0.176 0.000 0.651 455 V HN 0.173 nan 8.190 nan 0.000 0.449 467 P HA -0.203 nan 4.420 nan 0.000 0.216 467 P C 1.622 178.968 177.300 0.077 0.000 1.153 467 P CA 0.773 63.906 63.100 0.055 0.000 0.858 467 P CB 0.395 32.113 31.700 0.031 0.000 0.789 468 L N -1.509 119.763 121.223 0.082 0.000 2.141 468 L HA -0.094 4.248 4.340 0.004 0.000 0.209 468 L C 2.281 179.188 176.870 0.062 0.000 1.094 468 L CA 1.523 56.396 54.840 0.054 0.000 0.763 468 L CB -1.468 40.615 42.059 0.041 0.000 0.908 468 L HN -0.022 nan 8.230 nan 0.000 0.437 469 L N -1.536 119.778 121.223 0.152 0.000 2.109 469 L HA -0.209 4.133 4.340 0.004 0.000 0.207 469 L C 2.495 179.526 176.870 0.268 0.000 1.086 469 L CA 0.833 55.801 54.840 0.214 0.000 0.760 469 L CB -0.283 41.963 42.059 0.311 0.000 0.910 469 L HN 0.352 nan 8.230 nan 0.000 0.437 470 Q N -0.475 119.473 119.800 0.246 0.000 2.124 470 Q HA -0.210 4.132 4.340 0.004 0.000 0.202 470 Q C 2.048 178.114 176.000 0.110 0.000 0.977 470 Q CA 1.120 57.036 55.803 0.188 0.000 0.850 470 Q CB -0.009 28.796 28.738 0.111 0.000 0.901 470 Q HN 0.398 nan 8.270 nan 0.000 0.429 471 E N 0.836 121.066 120.200 0.051 0.000 2.047 471 E HA -0.125 4.227 4.350 0.004 0.000 0.191 471 E C 2.031 178.593 176.600 -0.063 0.000 0.987 471 E CA 0.892 57.291 56.400 -0.001 0.000 0.799 471 E CB -0.190 29.503 29.700 -0.011 0.000 0.752 471 E HN 0.413 nan 8.360 nan 0.000 0.449 472 I N -0.083 120.389 120.570 -0.164 0.000 2.264 472 I HA -0.259 3.913 4.170 0.004 0.000 0.248 472 I C 0.921 176.779 176.117 -0.431 0.000 1.111 472 I CA 1.130 62.198 61.300 -0.387 0.000 1.382 472 I CB -0.165 37.442 38.000 -0.655 0.000 1.060 472 I HN 0.053 nan 8.210 nan 0.000 0.418 473 Y N 0.799 121.116 120.300 0.027 0.000 2.801 473 Y HA 0.240 4.792 4.550 0.003 0.000 0.318 473 Y C 1.894 177.822 175.900 0.047 0.000 1.073 473 Y CA -0.362 57.757 58.100 0.032 0.000 1.360 473 Y CB -0.939 37.549 38.460 0.046 0.000 1.220 473 Y HN -0.001 nan 8.280 nan 0.000 0.536 474 K N -0.039 120.430 120.400 0.115 0.000 2.442 474 K HA 0.153 4.475 4.320 0.004 0.000 0.198 474 K C 0.571 177.224 176.600 0.089 0.000 1.044 474 K CA 1.726 58.064 56.287 0.086 0.000 0.948 474 K CB -1.141 31.381 32.500 0.038 0.000 0.762 474 K HN 0.619 nan 8.250 nan 0.000 0.472 475 D N 0.000 120.471 120.400 0.119 0.000 6.856 475 D HA 0.000 4.642 4.640 0.004 0.000 0.175 475 D CA 0.000 54.080 54.000 0.132 0.000 0.868 475 D CB 0.000 40.857 40.800 0.095 0.000 0.688 475 D HN 0.000 nan 8.370 nan 0.000 0.683