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 2r9g_1_J DATA FIRST_RESID 236 DATA SEQUENCE NGDAHYDVIS AFQKSIRGSD VDAALHYLAR LVEAGDLASI CRRLMVIGYE DATA SEQUENCE DIGLGNPAAA ARTVNAVLAA EKLGLPEARI PLADVVVDLC LSPKSNSAYM DATA SEQUENCE ALDAALADIR EGKAGDVPDH LRDSHYXXXX XXXRGVGYQY PHHFDQAWVN DATA SEQUENCE QQYLPDKLKN AQYYQPKDTG KYEQALGQQY YRIKEWKE 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 236 N HA 0.000 nan 4.740 nan 0.000 0.220 236 N C 0.000 175.536 175.510 0.043 0.000 1.280 236 N CA 0.000 53.084 53.050 0.056 0.000 0.885 236 N CB 0.000 38.511 38.487 0.039 0.000 1.341 237 G N 1.141 109.963 108.800 0.035 0.000 2.182 237 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 237 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 237 G C -0.584 174.335 174.900 0.031 0.000 1.042 237 G CA 0.405 45.520 45.100 0.026 0.000 0.775 237 G HN 0.688 nan 8.290 nan 0.000 0.501 238 D N 0.227 120.654 120.400 0.045 0.000 2.358 238 D HA 0.610 5.250 4.640 -0.000 0.000 0.244 238 D C 1.019 177.339 176.300 0.034 0.000 1.163 238 D CA 0.669 54.697 54.000 0.046 0.000 0.945 238 D CB 0.711 41.551 40.800 0.068 0.000 1.152 238 D HN 0.671 nan 8.370 nan 0.000 0.451 239 A N 0.510 123.349 122.820 0.031 0.000 2.483 239 A HA 0.068 4.388 4.320 -0.000 0.000 0.238 239 A C 0.899 178.494 177.584 0.019 0.000 1.070 239 A CA 0.083 52.132 52.037 0.020 0.000 0.770 239 A CB 0.091 19.113 19.000 0.036 0.000 1.008 239 A HN 0.888 nan 8.150 nan 0.000 0.497 240 H N 1.429 120.424 119.070 -0.126 0.000 2.352 240 H HA -0.213 4.343 4.556 -0.000 0.000 0.299 240 H C 0.921 176.229 175.328 -0.034 0.000 1.097 240 H CA 2.804 58.769 56.048 -0.139 0.000 1.311 240 H CB -0.214 29.385 29.762 -0.271 0.000 1.377 240 H HN 0.766 nan 8.280 nan 0.000 0.504 241 Y N 0.630 120.867 120.300 -0.105 0.000 2.352 241 Y HA -0.108 4.442 4.550 -0.000 0.000 0.292 241 Y C 2.108 177.929 175.900 -0.132 0.000 1.136 241 Y CA 1.073 59.086 58.100 -0.144 0.000 1.227 241 Y CB -0.321 38.127 38.460 -0.020 0.000 0.991 241 Y HN 0.394 nan 8.280 nan 0.000 0.545 242 D N -0.831 119.604 120.400 0.058 0.000 2.149 242 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 242 D C 2.354 178.606 176.300 -0.080 0.000 0.972 242 D CA 0.980 54.978 54.000 -0.003 0.000 0.835 242 D CB -0.178 40.632 40.800 0.018 0.000 0.966 242 D HN 0.168 nan 8.370 nan 0.000 0.476 243 V N 1.620 121.485 119.914 -0.082 0.000 2.358 243 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 243 V C 2.507 178.523 176.094 -0.129 0.000 1.047 243 V CA 0.828 63.067 62.300 -0.102 0.000 1.035 243 V CB -0.169 31.639 31.823 -0.026 0.000 0.658 243 V HN 0.166 nan 8.190 nan 0.000 0.452 244 I N 0.496 120.978 120.570 -0.147 0.000 2.208 244 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 244 I C 2.728 178.849 176.117 0.007 0.000 1.097 244 I CA 2.163 63.430 61.300 -0.055 0.000 1.363 244 I CB -1.133 36.790 38.000 -0.128 0.000 1.051 244 I HN 0.438 nan 8.210 nan 0.000 0.413 245 S N 0.698 116.364 115.700 -0.056 0.000 2.355 245 S HA -0.108 4.362 4.470 -0.000 0.000 0.222 245 S C 2.241 176.765 174.600 -0.127 0.000 1.031 245 S CA 1.432 59.589 58.200 -0.072 0.000 0.993 245 S CB -0.122 63.039 63.200 -0.064 0.000 0.859 245 S HN 0.453 nan 8.310 nan 0.000 0.453 246 A N 0.682 123.349 122.820 -0.254 0.000 1.930 246 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 246 A C 1.949 179.299 177.584 -0.391 0.000 1.175 246 A CA 1.477 53.217 52.037 -0.495 0.000 0.627 246 A CB -1.075 17.277 19.000 -1.079 0.000 0.815 246 A HN 0.646 nan 8.150 nan 0.000 0.443 247 F N 0.783 120.503 119.950 -0.384 0.000 2.065 247 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 247 F C 2.462 178.231 175.800 -0.051 0.000 1.112 247 F CA 2.285 60.234 58.000 -0.085 0.000 1.212 247 F CB -0.801 38.178 39.000 -0.035 0.000 0.975 247 F HN 0.429 nan 8.300 nan 0.000 0.476 248 Q N 0.307 120.016 119.800 -0.152 0.000 2.050 248 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 248 Q C 2.209 178.100 176.000 -0.181 0.000 0.980 248 Q CA 2.186 57.848 55.803 -0.234 0.000 0.840 248 Q CB -0.197 28.462 28.738 -0.132 0.000 0.898 248 Q HN 0.426 nan 8.270 nan 0.000 0.424 249 K N -0.210 120.118 120.400 -0.121 0.000 2.097 249 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 249 K C 2.272 178.838 176.600 -0.056 0.000 1.049 249 K CA 1.444 57.682 56.287 -0.082 0.000 0.933 249 K CB 0.005 32.465 32.500 -0.068 0.000 0.717 249 K HN 0.119 nan 8.250 nan 0.000 0.442 250 S N 1.204 116.884 115.700 -0.033 0.000 2.368 250 S HA -0.075 4.394 4.470 -0.000 0.000 0.224 250 S C 1.976 176.558 174.600 -0.030 0.000 1.029 250 S CA 1.019 59.240 58.200 0.034 0.000 0.988 250 S CB -0.201 63.111 63.200 0.188 0.000 0.838 250 S HN 0.201 nan 8.310 nan 0.000 0.462 251 I N 1.255 121.747 120.570 -0.129 0.000 2.202 251 I HA -0.160 4.009 4.170 -0.000 0.000 0.242 251 I C 2.759 178.806 176.117 -0.118 0.000 1.091 251 I CA 1.133 62.335 61.300 -0.162 0.000 1.368 251 I CB -0.391 37.424 38.000 -0.307 0.000 1.058 251 I HN 0.216 nan 8.210 nan 0.000 0.410 252 R N 1.375 121.802 120.500 -0.123 0.000 2.105 252 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 252 R C 1.945 178.214 176.300 -0.052 0.000 1.135 252 R CA 1.755 57.803 56.100 -0.087 0.000 0.967 252 R CB -0.413 29.836 30.300 -0.085 0.000 0.861 252 R HN 0.426 nan 8.270 nan 0.000 0.442 253 G N -1.224 107.552 108.800 -0.040 0.000 3.181 253 G HA2 0.013 3.973 3.960 -0.000 0.000 0.219 253 G HA3 0.013 3.973 3.960 -0.000 0.000 0.219 253 G C 0.140 175.033 174.900 -0.011 0.000 1.182 253 G CA 0.360 45.450 45.100 -0.018 0.000 0.791 253 G HN 0.292 nan 8.290 nan 0.000 0.537 254 S N -0.328 115.360 115.700 -0.021 0.000 3.561 254 S HA -0.172 4.298 4.470 -0.000 0.000 0.318 254 S C -0.044 174.556 174.600 -0.000 0.000 1.181 254 S CA 0.851 59.042 58.200 -0.015 0.000 0.916 254 S CB -1.052 62.140 63.200 -0.012 0.000 0.966 254 S HN 0.589 nan 8.310 nan 0.000 0.550 255 D N 1.049 121.456 120.400 0.012 0.000 2.467 255 D HA 0.451 5.091 4.640 -0.000 0.000 0.220 255 D C 1.139 177.465 176.300 0.043 0.000 1.103 255 D CA -0.285 53.733 54.000 0.031 0.000 0.886 255 D CB 1.133 41.964 40.800 0.051 0.000 1.025 255 D HN 0.081 nan 8.370 nan 0.000 0.514 256 V N 3.542 123.474 119.914 0.030 0.000 2.261 256 V HA -0.225 3.894 4.120 -0.000 0.000 0.246 256 V C 1.824 177.951 176.094 0.055 0.000 1.047 256 V CA 1.528 63.850 62.300 0.036 0.000 1.015 256 V CB -0.204 31.633 31.823 0.022 0.000 0.642 256 V HN 0.518 nan 8.190 nan 0.000 0.446 257 D N 0.427 120.851 120.400 0.041 0.000 2.144 257 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 257 D C 2.222 178.550 176.300 0.046 0.000 0.984 257 D CA 1.661 55.681 54.000 0.034 0.000 0.834 257 D CB -0.225 40.581 40.800 0.009 0.000 0.955 257 D HN 0.467 nan 8.370 nan 0.000 0.465 258 A N 1.415 124.274 122.820 0.065 0.000 1.873 258 A HA -0.003 4.317 4.320 -0.000 0.000 0.215 258 A C 2.386 180.103 177.584 0.222 0.000 1.186 258 A CA 2.101 54.196 52.037 0.097 0.000 0.616 258 A CB -0.764 18.352 19.000 0.193 0.000 0.823 258 A HN 0.225 nan 8.150 nan 0.000 0.442 259 A N -0.164 122.809 122.820 0.256 0.000 1.892 259 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 259 A C 2.173 179.973 177.584 0.361 0.000 1.188 259 A CA 1.708 53.951 52.037 0.344 0.000 0.631 259 A CB -0.697 18.394 19.000 0.153 0.000 0.822 259 A HN 0.484 nan 8.150 nan 0.000 0.447 260 L N -1.666 119.673 121.223 0.194 0.000 2.141 260 L HA -0.166 4.173 4.340 -0.000 0.000 0.209 260 L C 2.585 179.484 176.870 0.049 0.000 1.094 260 L CA 1.566 56.479 54.840 0.123 0.000 0.763 260 L CB -0.650 41.455 42.059 0.076 0.000 0.908 260 L HN 0.692 nan 8.230 nan 0.000 0.437 261 H N -0.461 118.563 119.070 -0.077 0.000 2.321 261 H HA -0.226 4.330 4.556 -0.000 0.000 0.300 261 H C 2.026 177.218 175.328 -0.227 0.000 1.087 261 H CA 2.046 57.965 56.048 -0.215 0.000 1.319 261 H CB -0.197 29.330 29.762 -0.391 0.000 1.379 261 H HN 0.230 nan 8.280 nan 0.000 0.501 262 Y N -0.560 119.684 120.300 -0.093 0.000 2.314 262 Y HA -0.074 4.476 4.550 -0.000 0.000 0.293 262 Y C 2.432 178.142 175.900 -0.318 0.000 1.129 262 Y CA 0.826 58.828 58.100 -0.163 0.000 1.201 262 Y CB -0.610 37.922 38.460 0.120 0.000 0.999 262 Y HN 0.272 nan 8.280 nan 0.000 0.541 263 L N 0.454 121.592 121.223 -0.142 0.000 2.012 263 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 263 L C 2.374 179.107 176.870 -0.228 0.000 1.073 263 L CA 2.082 56.723 54.840 -0.332 0.000 0.748 263 L CB -1.188 40.836 42.059 -0.059 0.000 0.891 263 L HN 0.136 nan 8.230 nan 0.000 0.431 264 A N -0.642 122.075 122.820 -0.172 0.000 1.933 264 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 264 A C 2.431 179.910 177.584 -0.175 0.000 1.175 264 A CA 1.691 53.638 52.037 -0.150 0.000 0.628 264 A CB -0.556 18.372 19.000 -0.120 0.000 0.814 264 A HN 0.505 nan 8.150 nan 0.000 0.444 265 R N -0.792 119.556 120.500 -0.254 0.000 2.096 265 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 265 R C 2.018 178.243 176.300 -0.125 0.000 1.127 265 R CA 1.410 57.395 56.100 -0.191 0.000 0.968 265 R CB -0.441 29.731 30.300 -0.212 0.000 0.861 265 R HN 0.528 nan 8.270 nan 0.000 0.440 266 L N -0.135 120.991 121.223 -0.162 0.000 2.072 266 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 266 L C 2.401 179.208 176.870 -0.105 0.000 1.079 266 L CA 0.720 55.477 54.840 -0.138 0.000 0.752 266 L CB -0.362 41.544 42.059 -0.254 0.000 0.906 266 L HN -0.010 nan 8.230 nan 0.000 0.436 267 V N 0.026 119.868 119.914 -0.121 0.000 2.287 267 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 267 V C 2.535 178.593 176.094 -0.061 0.000 1.053 267 V CA 2.089 64.340 62.300 -0.082 0.000 1.027 267 V CB -0.388 31.388 31.823 -0.077 0.000 0.646 267 V HN 0.431 nan 8.190 nan 0.000 0.447 268 E N 0.439 120.600 120.200 -0.065 0.000 2.106 268 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 268 E C 2.075 178.651 176.600 -0.040 0.000 0.984 268 E CA 1.420 57.791 56.400 -0.049 0.000 0.806 268 E CB -0.450 29.220 29.700 -0.050 0.000 0.750 268 E HN 0.543 nan 8.360 nan 0.000 0.458 269 A N -0.464 122.332 122.820 -0.041 0.000 2.121 269 A HA 0.176 4.496 4.320 -0.000 0.000 0.218 269 A C 1.853 179.414 177.584 -0.039 0.000 1.154 269 A CA 1.174 53.191 52.037 -0.033 0.000 0.679 269 A CB -0.816 18.173 19.000 -0.018 0.000 0.795 269 A HN 0.498 nan 8.150 nan 0.000 0.458 270 G N -0.530 108.247 108.800 -0.039 0.000 2.160 270 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.251 270 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.251 270 G C -0.078 174.800 174.900 -0.037 0.000 1.008 270 G CA 0.464 45.541 45.100 -0.037 0.000 0.724 270 G HN 0.594 nan 8.290 nan 0.000 0.514 271 D N 0.095 120.474 120.400 -0.035 0.000 2.500 271 D HA 0.424 5.064 4.640 -0.000 0.000 0.219 271 D C 1.557 177.851 176.300 -0.010 0.000 1.137 271 D CA -0.687 53.295 54.000 -0.030 0.000 0.946 271 D CB 0.411 41.180 40.800 -0.051 0.000 1.022 271 D HN 0.095 nan 8.370 nan 0.000 0.518 272 L N 3.975 125.191 121.223 -0.013 0.000 2.046 272 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 272 L C 2.035 178.913 176.870 0.012 0.000 1.077 272 L CA 2.098 56.934 54.840 -0.006 0.000 0.747 272 L CB -0.570 41.486 42.059 -0.006 0.000 0.896 272 L HN 0.367 nan 8.230 nan 0.000 0.432 273 A N -0.880 121.949 122.820 0.015 0.000 1.908 273 A HA -0.261 4.058 4.320 -0.000 0.000 0.218 273 A C 2.533 180.147 177.584 0.051 0.000 1.181 273 A CA 2.306 54.360 52.037 0.028 0.000 0.627 273 A CB -1.168 17.844 19.000 0.020 0.000 0.818 273 A HN 0.666 nan 8.150 nan 0.000 0.445 274 S N -0.390 115.349 115.700 0.066 0.000 2.414 274 S HA -0.024 4.445 4.470 -0.000 0.000 0.227 274 S C 1.879 176.540 174.600 0.102 0.000 1.022 274 S CA 1.004 59.274 58.200 0.117 0.000 0.958 274 S CB -0.671 62.657 63.200 0.213 0.000 0.797 274 S HN 0.474 nan 8.310 nan 0.000 0.493 275 I N 1.388 121.990 120.570 0.053 0.000 2.179 275 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 275 I C 2.658 178.836 176.117 0.102 0.000 1.088 275 I CA 1.143 62.458 61.300 0.025 0.000 1.357 275 I CB -0.823 37.146 38.000 -0.052 0.000 1.051 275 I HN 0.407 nan 8.210 nan 0.000 0.409 276 C N 0.506 119.850 119.300 0.074 0.000 2.413 276 C HA -0.150 4.310 4.460 -0.000 0.000 0.276 276 C C 2.961 178.005 174.990 0.089 0.000 1.236 276 C CA 0.809 59.873 59.018 0.077 0.000 1.735 276 C CB -1.224 26.547 27.740 0.053 0.000 2.031 276 C HN 0.409 nan 8.230 nan 0.000 0.474 277 R N 0.269 120.820 120.500 0.085 0.000 2.080 277 R HA -0.144 4.196 4.340 -0.000 0.000 0.236 277 R C 2.460 178.815 176.300 0.092 0.000 1.137 277 R CA 1.630 57.779 56.100 0.082 0.000 0.943 277 R CB -0.373 29.973 30.300 0.077 0.000 0.846 277 R HN 0.307 nan 8.270 nan 0.000 0.431 278 R N 0.835 121.408 120.500 0.121 0.000 2.096 278 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 278 R C 2.010 178.378 176.300 0.113 0.000 1.127 278 R CA 1.169 57.347 56.100 0.131 0.000 0.968 278 R CB -0.794 29.632 30.300 0.209 0.000 0.861 278 R HN 0.121 nan 8.270 nan 0.000 0.440 279 L N -0.068 121.255 121.223 0.166 0.000 2.083 279 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 279 L C 2.047 178.934 176.870 0.029 0.000 1.083 279 L CA 1.799 56.699 54.840 0.100 0.000 0.752 279 L CB -0.434 41.723 42.059 0.163 0.000 0.899 279 L HN 0.288 nan 8.230 nan 0.000 0.433 280 M N -2.330 117.313 119.600 0.071 0.000 2.175 280 M HA -0.175 4.305 4.480 -0.000 0.000 0.264 280 M C 2.058 178.450 176.300 0.153 0.000 1.063 280 M CA 1.152 56.523 55.300 0.117 0.000 1.119 280 M CB -0.195 32.498 32.600 0.155 0.000 1.377 280 M HN 0.088 nan 8.290 nan 0.000 0.415 281 V N 0.632 120.593 119.914 0.078 0.000 2.358 281 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 281 V C 2.128 178.199 176.094 -0.038 0.000 1.047 281 V CA 1.711 64.028 62.300 0.028 0.000 1.035 281 V CB -0.523 31.293 31.823 -0.012 0.000 0.658 281 V HN 0.409 nan 8.190 nan 0.000 0.452 282 I N 0.814 121.337 120.570 -0.078 0.000 2.179 282 I HA -0.159 4.011 4.170 -0.000 0.000 0.242 282 I C 2.660 178.688 176.117 -0.147 0.000 1.088 282 I CA 1.800 63.013 61.300 -0.146 0.000 1.357 282 I CB -1.060 36.812 38.000 -0.214 0.000 1.051 282 I HN 0.379 nan 8.210 nan 0.000 0.409 283 G N 0.018 108.722 108.800 -0.160 0.000 2.440 283 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 283 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 283 G C 1.487 176.208 174.900 -0.299 0.000 1.154 283 G CA 0.944 45.887 45.100 -0.262 0.000 0.767 283 G HN 0.303 nan 8.290 nan 0.000 0.552 284 Y N 0.130 120.380 120.300 -0.084 0.000 2.314 284 Y HA 0.137 4.687 4.550 -0.000 0.000 0.294 284 Y C 2.670 178.510 175.900 -0.100 0.000 1.119 284 Y CA 1.071 59.126 58.100 -0.075 0.000 1.179 284 Y CB -0.081 38.344 38.460 -0.058 0.000 1.025 284 Y HN 0.306 nan 8.280 nan 0.000 0.541 285 E N 0.058 120.230 120.200 -0.046 0.000 2.028 285 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 285 E C 1.022 177.527 176.600 -0.159 0.000 0.984 285 E CA 1.515 57.770 56.400 -0.243 0.000 0.800 285 E CB 0.082 29.485 29.700 -0.494 0.000 0.758 285 E HN 0.397 nan 8.360 nan 0.000 0.448 286 D N -0.577 119.742 120.400 -0.136 0.000 2.338 286 D HA 0.030 4.670 4.640 -0.000 0.000 0.208 286 D C 1.774 178.035 176.300 -0.065 0.000 0.997 286 D CA 0.296 54.239 54.000 -0.095 0.000 0.880 286 D CB 0.445 41.175 40.800 -0.116 0.000 0.980 286 D HN 0.194 nan 8.370 nan 0.000 0.509 287 I N 0.622 121.141 120.570 -0.084 0.000 2.499 287 I HA 0.112 4.282 4.170 -0.000 0.000 0.243 287 I C 1.980 178.067 176.117 -0.051 0.000 1.085 287 I CA 0.929 62.181 61.300 -0.078 0.000 1.422 287 I CB -0.619 37.309 38.000 -0.120 0.000 1.165 287 I HN 0.062 nan 8.210 nan 0.000 0.440 288 G N 1.252 110.017 108.800 -0.057 0.000 2.685 288 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.329 288 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.329 288 G C 1.027 175.927 174.900 0.001 0.000 1.271 288 G CA 0.858 45.964 45.100 0.011 0.000 1.003 288 G HN 0.349 nan 8.290 nan 0.000 0.549 289 L N 2.431 123.684 121.223 0.051 0.000 2.551 289 L HA 0.205 4.544 4.340 -0.000 0.000 0.228 289 L C 3.106 180.021 176.870 0.075 0.000 1.153 289 L CA 0.971 55.857 54.840 0.076 0.000 0.851 289 L CB -0.743 41.405 42.059 0.148 0.000 0.959 289 L HN 0.651 nan 8.230 nan 0.000 0.451 290 G N 0.212 109.035 108.800 0.037 0.000 2.442 290 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 290 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 290 G C 0.724 175.621 174.900 -0.005 0.000 1.141 290 G CA 0.704 45.819 45.100 0.024 0.000 0.763 290 G HN 0.382 nan 8.290 nan 0.000 0.554 291 N N -0.941 117.721 118.700 -0.064 0.000 2.839 291 N HA 0.251 4.990 4.740 -0.000 0.000 0.230 291 N C -2.337 173.062 175.510 -0.185 0.000 1.388 291 N CA -1.263 51.718 53.050 -0.116 0.000 0.747 291 N CB 1.575 40.008 38.487 -0.089 0.000 1.411 291 N HN -0.186 nan 8.380 nan 0.000 0.556 292 P HA -0.049 nan 4.420 nan 0.000 0.216 292 P C 1.070 178.238 177.300 -0.220 0.000 1.150 292 P CA 1.181 64.121 63.100 -0.267 0.000 0.837 292 P CB 0.408 31.844 31.700 -0.440 0.000 0.786 293 A N 0.094 122.780 122.820 -0.223 0.000 1.902 293 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 293 A C 2.337 179.843 177.584 -0.131 0.000 1.181 293 A CA 2.063 54.012 52.037 -0.146 0.000 0.623 293 A CB -1.601 17.328 19.000 -0.117 0.000 0.818 293 A HN 0.191 nan 8.150 nan 0.000 0.443 294 A N -0.151 122.585 122.820 -0.141 0.000 1.933 294 A HA 0.160 4.480 4.320 -0.000 0.000 0.218 294 A C 2.489 179.954 177.584 -0.198 0.000 1.175 294 A CA 2.072 54.027 52.037 -0.137 0.000 0.628 294 A CB -0.965 17.963 19.000 -0.119 0.000 0.814 294 A HN 1.037 nan 8.150 nan 0.000 0.444 295 A N -0.143 122.506 122.820 -0.286 0.000 1.902 295 A HA 0.172 4.492 4.320 -0.000 0.000 0.217 295 A C 2.488 179.742 177.584 -0.549 0.000 1.181 295 A CA 2.024 53.741 52.037 -0.534 0.000 0.623 295 A CB -0.975 17.606 19.000 -0.698 0.000 0.818 295 A HN 1.060 nan 8.150 nan 0.000 0.443 296 A N -0.432 122.225 122.820 -0.271 0.000 1.969 296 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 296 A C 2.196 179.748 177.584 -0.052 0.000 1.169 296 A CA 1.325 53.325 52.037 -0.062 0.000 0.635 296 A CB -0.425 18.574 19.000 -0.001 0.000 0.810 296 A HN 0.525 nan 8.150 nan 0.000 0.445 297 R N -0.783 119.666 120.500 -0.085 0.000 2.189 297 R HA -0.057 4.283 4.340 -0.000 0.000 0.223 297 R C 1.868 178.140 176.300 -0.047 0.000 1.092 297 R CA 1.445 57.513 56.100 -0.053 0.000 0.989 297 R CB -0.475 29.792 30.300 -0.055 0.000 0.876 297 R HN 0.530 nan 8.270 nan 0.000 0.457 298 T N 0.528 115.032 114.554 -0.083 0.000 2.833 298 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 298 T C 1.947 176.648 174.700 0.001 0.000 1.054 298 T CA 1.085 63.151 62.100 -0.057 0.000 1.135 298 T CB -0.057 68.742 68.868 -0.116 0.000 0.869 298 T HN 0.011 nan 8.240 nan 0.000 0.466 299 V N 2.227 122.156 119.914 0.026 0.000 2.358 299 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 299 V C 2.259 178.376 176.094 0.038 0.000 1.047 299 V CA 1.617 63.957 62.300 0.066 0.000 1.035 299 V CB -0.764 31.125 31.823 0.110 0.000 0.658 299 V HN 0.413 nan 8.190 nan 0.000 0.452 300 N N 0.939 119.652 118.700 0.022 0.000 2.120 300 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 300 N C 1.860 177.378 175.510 0.013 0.000 1.024 300 N CA 1.593 54.652 53.050 0.015 0.000 0.852 300 N CB -0.583 37.908 38.487 0.007 0.000 1.003 300 N HN 0.474 nan 8.380 nan 0.000 0.424 301 A N 0.417 123.244 122.820 0.010 0.000 1.877 301 A HA -0.095 4.224 4.320 -0.000 0.000 0.216 301 A C 2.377 179.973 177.584 0.020 0.000 1.186 301 A CA 1.319 53.364 52.037 0.013 0.000 0.620 301 A CB -0.937 18.070 19.000 0.011 0.000 0.822 301 A HN 0.113 nan 8.150 nan 0.000 0.443 302 V N 0.115 120.046 119.914 0.027 0.000 2.332 302 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 302 V C 2.590 178.700 176.094 0.026 0.000 1.055 302 V CA 2.067 64.387 62.300 0.033 0.000 1.038 302 V CB -0.736 31.114 31.823 0.045 0.000 0.651 302 V HN 0.576 nan 8.190 nan 0.000 0.450 303 L N -0.132 121.106 121.223 0.024 0.000 2.046 303 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 303 L C 2.725 179.604 176.870 0.015 0.000 1.077 303 L CA 1.589 56.441 54.840 0.019 0.000 0.747 303 L CB -0.826 41.245 42.059 0.019 0.000 0.896 303 L HN 0.358 nan 8.230 nan 0.000 0.432 304 A N 0.091 122.919 122.820 0.014 0.000 1.877 304 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 304 A C 2.540 180.130 177.584 0.010 0.000 1.186 304 A CA 1.862 53.905 52.037 0.010 0.000 0.620 304 A CB -0.809 18.196 19.000 0.009 0.000 0.822 304 A HN 0.401 nan 8.150 nan 0.000 0.443 305 A N -0.338 122.490 122.820 0.013 0.000 1.933 305 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 305 A C 1.910 179.500 177.584 0.009 0.000 1.175 305 A CA 1.742 53.786 52.037 0.011 0.000 0.628 305 A CB -0.542 18.468 19.000 0.016 0.000 0.814 305 A HN 0.652 nan 8.150 nan 0.000 0.444 306 E N -0.271 119.935 120.200 0.012 0.000 2.077 306 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 306 E C 2.038 178.642 176.600 0.006 0.000 0.989 306 E CA 1.437 57.843 56.400 0.010 0.000 0.800 306 E CB -0.117 29.590 29.700 0.012 0.000 0.746 306 E HN 0.596 nan 8.360 nan 0.000 0.452 307 K N 0.231 120.635 120.400 0.007 0.000 2.155 307 K HA -0.039 4.280 4.320 -0.000 0.000 0.203 307 K C 2.100 178.702 176.600 0.003 0.000 1.052 307 K CA 0.671 56.961 56.287 0.005 0.000 0.948 307 K CB 0.096 32.600 32.500 0.006 0.000 0.728 307 K HN 0.093 nan 8.250 nan 0.000 0.448 308 L N 0.079 121.304 121.223 0.003 0.000 2.068 308 L HA 0.055 4.395 4.340 -0.000 0.000 0.204 308 L C 1.098 177.968 176.870 -0.000 0.000 1.076 308 L CA 0.567 55.408 54.840 0.001 0.000 0.753 308 L CB -0.767 41.294 42.059 0.002 0.000 0.910 308 L HN 0.347 nan 8.230 nan 0.000 0.439 309 G N 0.244 109.043 108.800 -0.000 0.000 2.846 309 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.660 309 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.660 309 G C -0.627 174.269 174.900 -0.005 0.000 1.464 309 G CA -0.765 44.334 45.100 -0.003 0.000 0.891 309 G HN 0.080 nan 8.290 nan 0.000 0.552 310 L N 1.775 122.993 121.223 -0.009 0.000 2.439 310 L HA 0.324 4.664 4.340 -0.000 0.000 0.269 310 L C 0.155 177.018 176.870 -0.011 0.000 1.179 310 L CA -1.021 53.812 54.840 -0.012 0.000 0.828 310 L CB 0.846 42.895 42.059 -0.017 0.000 1.106 310 L HN 0.661 nan 8.230 nan 0.000 0.467 311 P HA -0.029 nan 4.420 nan 0.000 0.226 311 P C 0.868 178.163 177.300 -0.009 0.000 1.161 311 P CA 0.752 63.845 63.100 -0.012 0.000 0.804 311 P CB 0.357 32.051 31.700 -0.011 0.000 0.829 312 E N 0.453 120.650 120.200 -0.006 0.000 2.265 312 E HA -0.055 4.295 4.350 -0.000 0.000 0.196 312 E C 2.089 178.688 176.600 -0.002 0.000 0.996 312 E CA 0.858 57.255 56.400 -0.003 0.000 0.832 312 E CB -0.427 29.272 29.700 -0.002 0.000 0.756 312 E HN 0.249 nan 8.360 nan 0.000 0.491 313 A N 1.914 124.733 122.820 -0.003 0.000 2.024 313 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 313 A C 2.076 179.661 177.584 0.001 0.000 1.164 313 A CA 1.569 53.606 52.037 0.000 0.000 0.643 313 A CB -0.622 18.377 19.000 -0.001 0.000 0.806 313 A HN 0.282 nan 8.150 nan 0.000 0.451 314 R N -0.015 120.482 120.500 -0.004 0.000 2.152 314 R HA -0.052 4.287 4.340 -0.000 0.000 0.232 314 R C 1.610 177.913 176.300 0.005 0.000 1.117 314 R CA 1.710 57.807 56.100 -0.005 0.000 0.981 314 R CB -0.665 29.628 30.300 -0.013 0.000 0.870 314 R HN 0.499 nan 8.270 nan 0.000 0.451 315 I N 2.099 122.671 120.570 0.005 0.000 2.193 315 I HA -0.110 4.059 4.170 -0.000 0.000 0.240 315 I C -0.456 175.668 176.117 0.011 0.000 1.084 315 I CA 0.632 61.936 61.300 0.007 0.000 1.365 315 I CB -1.202 36.801 38.000 0.004 0.000 1.064 315 I HN 0.137 nan 8.210 nan 0.000 0.410 316 P HA -0.144 nan 4.420 nan 0.000 0.218 316 P C 1.928 179.241 177.300 0.021 0.000 1.149 316 P CA 1.561 64.669 63.100 0.013 0.000 0.817 316 P CB -0.063 31.644 31.700 0.012 0.000 0.785 317 L N -0.690 120.551 121.223 0.029 0.000 2.093 317 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 317 L C 2.769 179.675 176.870 0.062 0.000 1.085 317 L CA 1.429 56.300 54.840 0.051 0.000 0.755 317 L CB -1.256 40.833 42.059 0.050 0.000 0.904 317 L HN -0.061 nan 8.230 nan 0.000 0.435 318 A N 0.159 123.005 122.820 0.043 0.000 1.877 318 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 318 A C 1.927 179.532 177.584 0.035 0.000 1.186 318 A CA 1.947 54.010 52.037 0.044 0.000 0.620 318 A CB -0.494 18.522 19.000 0.027 0.000 0.822 318 A HN 0.341 nan 8.150 nan 0.000 0.443 319 D N -0.190 120.223 120.400 0.022 0.000 2.144 319 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 319 D C 2.177 178.481 176.300 0.006 0.000 0.984 319 D CA 1.928 55.935 54.000 0.011 0.000 0.834 319 D CB -0.509 40.294 40.800 0.005 0.000 0.955 319 D HN 0.475 nan 8.370 nan 0.000 0.465 320 V N -1.432 118.487 119.914 0.010 0.000 2.591 320 V HA -0.076 4.044 4.120 -0.000 0.000 0.249 320 V C 2.349 178.439 176.094 -0.007 0.000 1.053 320 V CA 0.636 62.932 62.300 -0.006 0.000 1.068 320 V CB -0.699 31.117 31.823 -0.012 0.000 0.689 320 V HN -0.023 nan 8.190 nan 0.000 0.462 321 V N 0.621 120.553 119.914 0.030 0.000 2.295 321 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 321 V C 2.694 178.790 176.094 0.003 0.000 1.049 321 V CA 2.300 64.619 62.300 0.033 0.000 1.024 321 V CB -0.382 31.523 31.823 0.136 0.000 0.648 321 V HN 0.483 nan 8.190 nan 0.000 0.447 322 V N 0.212 120.134 119.914 0.013 0.000 2.270 322 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 322 V C 2.391 178.476 176.094 -0.014 0.000 1.043 322 V CA 2.279 64.581 62.300 0.004 0.000 1.014 322 V CB -0.769 31.059 31.823 0.009 0.000 0.645 322 V HN 0.595 nan 8.190 nan 0.000 0.447 323 D N 0.311 120.700 120.400 -0.019 0.000 2.116 323 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 323 D C 2.039 178.310 176.300 -0.048 0.000 0.998 323 D CA 1.685 55.666 54.000 -0.032 0.000 0.836 323 D CB -0.237 40.541 40.800 -0.036 0.000 0.951 323 D HN 0.380 nan 8.370 nan 0.000 0.449 324 L N -0.382 120.804 121.223 -0.062 0.000 2.056 324 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 324 L C 2.876 179.701 176.870 -0.075 0.000 1.078 324 L CA 0.777 55.566 54.840 -0.085 0.000 0.749 324 L CB -0.461 41.529 42.059 -0.114 0.000 0.901 324 L HN 0.225 nan 8.230 nan 0.000 0.433 325 C N 0.031 119.294 119.300 -0.062 0.000 2.401 325 C HA -0.174 4.286 4.460 -0.000 0.000 0.276 325 C C 2.319 177.289 174.990 -0.033 0.000 1.233 325 C CA 0.791 59.781 59.018 -0.047 0.000 1.753 325 C CB -0.755 26.970 27.740 -0.026 0.000 2.029 325 C HN 0.428 nan 8.230 nan 0.000 0.478 326 L N -0.243 120.963 121.223 -0.028 0.000 2.769 326 L HA 0.166 4.506 4.340 -0.000 0.000 0.240 326 L C 0.698 177.555 176.870 -0.022 0.000 1.163 326 L CA -0.028 54.800 54.840 -0.020 0.000 0.962 326 L CB -0.282 41.769 42.059 -0.013 0.000 1.258 326 L HN 0.075 nan 8.230 nan 0.000 0.513 327 S N 0.339 116.019 115.700 -0.033 0.000 2.610 327 S HA 0.351 4.821 4.470 -0.000 0.000 0.273 327 S C -2.205 172.379 174.600 -0.027 0.000 1.274 327 S CA -0.993 57.187 58.200 -0.034 0.000 1.023 327 S CB 1.037 64.205 63.200 -0.053 0.000 0.962 327 S HN -0.074 nan 8.310 nan 0.000 0.523 328 P HA 0.083 nan 4.420 nan 0.000 0.266 328 P C -0.769 176.523 177.300 -0.013 0.000 1.195 328 P CA 0.034 63.130 63.100 -0.007 0.000 0.768 328 P CB 0.366 32.071 31.700 0.009 0.000 0.838 329 K N 1.612 122.007 120.400 -0.008 0.000 2.159 329 K HA 0.593 4.913 4.320 -0.000 0.000 0.266 329 K C -0.276 176.328 176.600 0.008 0.000 0.975 329 K CA -0.395 55.886 56.287 -0.011 0.000 0.865 329 K CB 1.789 34.279 32.500 -0.016 0.000 1.087 329 K HN 0.276 nan 8.250 nan 0.000 0.446 330 S N 1.838 117.547 115.700 0.015 0.000 2.649 330 S HA 0.190 4.660 4.470 -0.000 0.000 0.274 330 S C -0.264 174.375 174.600 0.065 0.000 1.176 330 S CA -0.767 57.459 58.200 0.044 0.000 0.988 330 S CB 0.355 63.593 63.200 0.062 0.000 1.071 330 S HN 0.670 nan 8.310 nan 0.000 0.478 331 N N 3.156 121.911 118.700 0.093 0.000 2.214 331 N HA 0.032 4.772 4.740 -0.000 0.000 0.214 331 N C 1.288 176.917 175.510 0.199 0.000 1.132 331 N CA 0.476 53.630 53.050 0.172 0.000 0.856 331 N CB -0.009 38.607 38.487 0.215 0.000 1.020 331 N HN 0.508 nan 8.380 nan 0.000 0.509 332 S N 0.369 116.157 115.700 0.148 0.000 2.359 332 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 332 S C 2.050 176.777 174.600 0.211 0.000 1.035 332 S CA 1.014 59.303 58.200 0.149 0.000 1.018 332 S CB -0.682 62.605 63.200 0.145 0.000 0.876 332 S HN 0.385 nan 8.310 nan 0.000 0.448 333 A N 0.693 123.641 122.820 0.212 0.000 1.929 333 A HA 0.056 4.376 4.320 -0.000 0.000 0.216 333 A C 2.061 179.725 177.584 0.133 0.000 1.176 333 A CA 1.351 53.473 52.037 0.141 0.000 0.628 333 A CB -1.229 17.816 19.000 0.074 0.000 0.816 333 A HN 0.673 nan 8.150 nan 0.000 0.444 334 Y N 0.559 120.882 120.300 0.040 0.000 2.097 334 Y HA -0.261 4.289 4.550 -0.000 0.000 0.282 334 Y C 2.254 178.163 175.900 0.015 0.000 1.152 334 Y CA 2.285 60.397 58.100 0.020 0.000 1.136 334 Y CB -0.348 38.126 38.460 0.023 0.000 0.975 334 Y HN 0.227 nan 8.280 nan 0.000 0.498 335 M N 0.034 119.517 119.600 -0.196 0.000 2.175 335 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 335 M C 2.492 178.718 176.300 -0.122 0.000 1.063 335 M CA 1.497 56.639 55.300 -0.263 0.000 1.119 335 M CB -1.637 30.898 32.600 -0.108 0.000 1.377 335 M HN 0.487 nan 8.290 nan 0.000 0.415 336 A N 0.593 123.412 122.820 -0.001 0.000 1.883 336 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 336 A C 2.219 179.769 177.584 -0.057 0.000 1.186 336 A CA 1.557 53.636 52.037 0.071 0.000 0.624 336 A CB -0.930 18.183 19.000 0.188 0.000 0.822 336 A HN 0.421 nan 8.150 nan 0.000 0.444 337 L N -0.162 121.005 121.223 -0.094 0.000 2.093 337 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 337 L C 1.510 178.255 176.870 -0.208 0.000 1.085 337 L CA 2.354 57.100 54.840 -0.156 0.000 0.755 337 L CB -0.625 41.383 42.059 -0.085 0.000 0.904 337 L HN 0.303 nan 8.230 nan 0.000 0.435 338 D N -0.181 120.087 120.400 -0.221 0.000 2.178 338 D HA -0.111 4.529 4.640 -0.000 0.000 0.202 338 D C 2.211 178.401 176.300 -0.183 0.000 0.974 338 D CA 1.323 55.192 54.000 -0.219 0.000 0.841 338 D CB -0.086 40.525 40.800 -0.315 0.000 0.953 338 D HN 0.486 nan 8.370 nan 0.000 0.478 339 A N 1.073 123.792 122.820 -0.169 0.000 1.877 339 A HA -0.060 4.259 4.320 -0.000 0.000 0.216 339 A C 2.331 179.737 177.584 -0.298 0.000 1.186 339 A CA 2.202 54.179 52.037 -0.100 0.000 0.620 339 A CB -0.786 18.267 19.000 0.087 0.000 0.822 339 A HN 0.228 nan 8.150 nan 0.000 0.443 340 A N -0.411 121.964 122.820 -0.741 0.000 1.908 340 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 340 A C 2.171 179.520 177.584 -0.392 0.000 1.181 340 A CA 1.586 53.008 52.037 -1.025 0.000 0.627 340 A CB -0.611 17.807 19.000 -0.970 0.000 0.818 340 A HN 0.474 nan 8.150 nan 0.000 0.445 341 L N -0.965 120.104 121.223 -0.258 0.000 2.141 341 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 341 L C 3.046 179.860 176.870 -0.094 0.000 1.094 341 L CA 0.863 55.618 54.840 -0.142 0.000 0.763 341 L CB -0.401 41.589 42.059 -0.114 0.000 0.908 341 L HN 0.447 nan 8.230 nan 0.000 0.437 342 A N -0.248 122.518 122.820 -0.091 0.000 1.898 342 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 342 A C 1.900 179.478 177.584 -0.011 0.000 1.181 342 A CA 1.926 53.938 52.037 -0.042 0.000 0.620 342 A CB -0.500 18.482 19.000 -0.029 0.000 0.819 342 A HN 0.313 nan 8.150 nan 0.000 0.442 343 D N -0.111 120.292 120.400 0.005 0.000 2.123 343 D HA -0.122 4.518 4.640 -0.000 0.000 0.196 343 D C 1.728 178.044 176.300 0.027 0.000 0.992 343 D CA 1.151 55.183 54.000 0.053 0.000 0.833 343 D CB -0.276 40.610 40.800 0.144 0.000 0.954 343 D HN 0.502 nan 8.370 nan 0.000 0.455 344 I N 0.231 120.798 120.570 -0.005 0.000 2.252 344 I HA -0.172 3.997 4.170 -0.000 0.000 0.245 344 I C 2.312 178.425 176.117 -0.006 0.000 1.102 344 I CA 0.942 62.238 61.300 -0.006 0.000 1.385 344 I CB 0.020 38.005 38.000 -0.025 0.000 1.064 344 I HN -0.121 nan 8.210 nan 0.000 0.414 345 R N 0.356 120.847 120.500 -0.014 0.000 2.189 345 R HA -0.096 4.244 4.340 -0.000 0.000 0.218 345 R C 1.439 177.737 176.300 -0.003 0.000 1.074 345 R CA 0.839 56.933 56.100 -0.011 0.000 0.991 345 R CB -0.108 30.181 30.300 -0.017 0.000 0.883 345 R HN 0.405 nan 8.270 nan 0.000 0.457 346 E N -0.591 119.611 120.200 0.003 0.000 2.465 346 E HA 0.084 4.434 4.350 -0.000 0.000 0.191 346 E C 0.553 177.161 176.600 0.013 0.000 1.053 346 E CA 0.243 56.648 56.400 0.009 0.000 0.869 346 E CB 0.781 30.489 29.700 0.014 0.000 0.977 346 E HN 0.462 nan 8.360 nan 0.000 0.483 347 G N 1.966 110.773 108.800 0.012 0.000 2.143 347 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.248 347 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.248 347 G C 0.761 175.673 174.900 0.020 0.000 0.991 347 G CA 0.514 45.622 45.100 0.013 0.000 0.689 347 G HN 0.263 nan 8.290 nan 0.000 0.522 348 K N 0.123 120.540 120.400 0.029 0.000 2.444 348 K HA 0.501 4.821 4.320 -0.000 0.000 0.193 348 K C 1.531 178.159 176.600 0.048 0.000 1.024 348 K CA 0.499 56.810 56.287 0.040 0.000 1.077 348 K CB 0.378 32.910 32.500 0.053 0.000 0.833 348 K HN 0.619 nan 8.250 nan 0.000 0.517 349 A N 1.122 123.966 122.820 0.041 0.000 2.371 349 A HA 0.546 4.866 4.320 -0.000 0.000 0.257 349 A C 0.527 178.132 177.584 0.034 0.000 1.089 349 A CA -0.126 51.937 52.037 0.043 0.000 0.794 349 A CB 0.585 19.605 19.000 0.033 0.000 1.029 349 A HN 0.280 nan 8.150 nan 0.000 0.488 350 G N -0.021 108.801 108.800 0.037 0.000 3.075 350 G HA2 0.545 4.505 3.960 -0.000 0.000 0.253 350 G HA3 0.545 4.505 3.960 -0.000 0.000 0.253 350 G C -1.015 173.899 174.900 0.023 0.000 1.353 350 G CA -0.594 44.523 45.100 0.029 0.000 1.051 350 G HN 0.627 nan 8.290 nan 0.000 0.553 351 D N -0.407 120.004 120.400 0.019 0.000 2.344 351 D HA 0.261 4.900 4.640 -0.000 0.000 0.244 351 D C 0.476 176.782 176.300 0.010 0.000 1.134 351 D CA -0.130 53.877 54.000 0.011 0.000 0.930 351 D CB 1.769 42.575 40.800 0.009 0.000 1.175 351 D HN 0.009 nan 8.370 nan 0.000 0.437 352 V N 3.499 123.412 119.914 -0.001 0.000 2.493 352 V HA 0.054 4.173 4.120 -0.000 0.000 0.292 352 V C -1.877 174.200 176.094 -0.029 0.000 1.016 352 V CA -0.977 61.313 62.300 -0.016 0.000 1.097 352 V CB 0.248 32.055 31.823 -0.026 0.000 0.947 352 V HN 0.407 nan 8.190 nan 0.000 0.479 353 P HA 0.042 nan 4.420 nan 0.000 0.264 353 P C 0.580 177.827 177.300 -0.089 0.000 1.193 353 P CA 0.024 63.097 63.100 -0.044 0.000 0.763 353 P CB 0.482 32.136 31.700 -0.077 0.000 0.810 354 D N 1.689 122.107 120.400 0.031 0.000 2.149 354 D HA -0.227 4.413 4.640 -0.000 0.000 0.194 354 D C 1.628 177.953 176.300 0.042 0.000 1.001 354 D CA 1.593 55.617 54.000 0.041 0.000 0.849 354 D CB -0.455 40.391 40.800 0.076 0.000 0.939 354 D HN 0.643 nan 8.370 nan 0.000 0.449 355 H N 0.048 119.135 119.070 0.028 0.000 2.545 355 H HA -0.005 4.551 4.556 -0.000 0.000 0.282 355 H C 1.951 177.328 175.328 0.081 0.000 1.020 355 H CA 0.502 56.589 56.048 0.066 0.000 1.243 355 H CB -0.544 29.259 29.762 0.069 0.000 1.377 355 H HN 0.222 nan 8.280 nan 0.000 0.581 356 L N 0.404 121.416 121.223 -0.352 0.000 2.585 356 L HA 0.184 4.524 4.340 -0.000 0.000 0.226 356 L C 1.010 177.782 176.870 -0.162 0.000 1.113 356 L CA -0.150 54.542 54.840 -0.247 0.000 0.876 356 L CB 0.086 42.005 42.059 -0.234 0.000 1.072 356 L HN -0.021 nan 8.230 nan 0.000 0.468 357 R N 1.014 121.447 120.500 -0.112 0.000 2.734 357 R HA -0.004 4.336 4.340 -0.000 0.000 0.266 357 R C -0.086 176.173 176.300 -0.068 0.000 1.044 357 R CA -0.306 55.755 56.100 -0.064 0.000 1.128 357 R CB 0.313 30.595 30.300 -0.030 0.000 1.010 357 R HN -0.112 nan 8.270 nan 0.000 0.461 358 D N 1.088 121.480 120.400 -0.014 0.000 2.349 358 D HA -0.040 4.600 4.640 -0.000 0.000 0.266 358 D C 0.952 177.255 176.300 0.005 0.000 1.293 358 D CA 0.204 54.219 54.000 0.026 0.000 0.926 358 D CB 0.750 41.659 40.800 0.182 0.000 1.090 358 D HN 0.506 nan 8.370 nan 0.000 0.502 359 S N 3.546 119.146 115.700 -0.166 0.000 2.447 359 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 359 S C 1.438 175.907 174.600 -0.218 0.000 1.006 359 S CA 0.586 58.662 58.200 -0.206 0.000 0.957 359 S CB -0.312 62.716 63.200 -0.286 0.000 0.773 359 S HN 0.595 nan 8.310 nan 0.000 0.507 360 H N -0.085 118.949 119.070 -0.060 0.000 2.563 360 H HA 0.270 4.826 4.556 -0.000 0.000 0.272 360 H C -0.251 174.843 175.328 -0.389 0.000 1.005 360 H CA 0.536 56.456 56.048 -0.214 0.000 1.171 360 H CB -0.232 29.360 29.762 -0.284 0.000 1.351 360 H HN 0.508 nan 8.280 nan 0.000 0.602 370 G N 0.165 108.976 108.800 0.018 0.000 2.176 370 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.232 370 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.232 370 G C -0.049 174.911 174.900 0.100 0.000 0.986 370 G CA 0.069 45.184 45.100 0.025 0.000 0.643 370 G HN 0.393 nan 8.290 nan 0.000 0.522 371 V N 0.711 120.679 119.914 0.090 0.000 2.439 371 V HA 0.536 4.656 4.120 -0.000 0.000 0.271 371 V C 1.433 177.593 176.094 0.110 0.000 1.040 371 V CA 1.970 64.321 62.300 0.086 0.000 1.002 371 V CB 0.525 32.378 31.823 0.051 0.000 1.000 371 V HN 2.163 nan 8.190 nan 0.000 0.477 372 G N 4.646 113.510 108.800 0.106 0.000 2.163 372 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.213 372 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.213 372 G C -0.065 174.899 174.900 0.106 0.000 0.991 372 G CA 0.157 45.299 45.100 0.069 0.000 0.653 372 G HN 1.383 nan 8.290 nan 0.000 0.518 373 Y N 2.760 123.113 120.300 0.088 0.000 2.526 373 Y HA 0.497 5.046 4.550 -0.000 0.000 0.330 373 Y C 0.592 176.570 175.900 0.130 0.000 1.156 373 Y CA 0.074 58.250 58.100 0.126 0.000 1.419 373 Y CB 0.610 39.146 38.460 0.126 0.000 1.250 373 Y HN 0.327 nan 8.280 nan 0.000 0.540 374 Q N 6.319 125.738 119.800 -0.636 0.000 2.290 374 Q HA 0.106 4.446 4.340 -0.000 0.000 0.259 374 Q C -1.591 173.956 176.000 -0.754 0.000 0.941 374 Q CA -0.905 54.629 55.803 -0.449 0.000 0.912 374 Q CB 2.011 30.572 28.738 -0.296 0.000 1.244 374 Q HN 0.765 nan 8.270 nan 0.000 0.441 375 Y N 4.772 124.868 120.300 -0.340 0.000 2.477 375 Y HA 0.211 4.761 4.550 -0.000 0.000 0.349 375 Y C -1.958 173.936 175.900 -0.010 0.000 0.977 375 Y CA -2.404 55.580 58.100 -0.194 0.000 1.214 375 Y CB 0.978 39.354 38.460 -0.140 0.000 1.124 375 Y HN 0.502 nan 8.280 nan 0.000 0.521 376 P HA -0.235 nan 4.420 nan 0.000 0.216 376 P C 1.202 178.371 177.300 -0.219 0.000 1.150 376 P CA 1.901 64.843 63.100 -0.262 0.000 0.843 376 P CB 0.159 31.629 31.700 -0.384 0.000 0.787 377 H N -2.032 116.764 119.070 -0.456 0.000 2.489 377 H HA -0.086 4.470 4.556 -0.000 0.000 0.293 377 H C 1.576 176.884 175.328 -0.034 0.000 1.066 377 H CA 1.164 57.035 56.048 -0.295 0.000 1.305 377 H CB -0.860 28.618 29.762 -0.474 0.000 1.386 377 H HN 0.491 nan 8.280 nan 0.000 0.551 378 H N -1.285 117.844 119.070 0.100 0.000 2.555 378 H HA 0.058 4.614 4.556 -0.000 0.000 0.269 378 H C -0.061 175.070 175.328 -0.328 0.000 0.988 378 H CA -0.376 55.624 56.048 -0.080 0.000 1.178 378 H CB 0.255 29.911 29.762 -0.178 0.000 1.373 378 H HN 0.060 nan 8.280 nan 0.000 0.588 379 F N -0.041 119.955 119.950 0.077 0.000 2.594 379 F HA 0.147 4.674 4.527 -0.000 0.000 0.335 379 F C 0.340 176.147 175.800 0.012 0.000 1.058 379 F CA -1.474 56.535 58.000 0.014 0.000 0.981 379 F CB 0.939 39.907 39.000 -0.053 0.000 1.289 379 F HN -0.117 nan 8.300 nan 0.000 0.490 380 D N 0.866 121.385 120.400 0.197 0.000 2.488 380 D HA 0.044 4.684 4.640 -0.000 0.000 0.238 380 D C 0.169 176.516 176.300 0.079 0.000 1.138 380 D CA 0.951 55.008 54.000 0.093 0.000 0.873 380 D CB 0.486 41.307 40.800 0.035 0.000 1.183 380 D HN 0.483 nan 8.370 nan 0.000 0.458 381 Q N 2.211 122.058 119.800 0.077 0.000 2.362 381 Q HA -0.322 4.018 4.340 -0.000 0.000 0.220 381 Q C 0.578 176.680 176.000 0.171 0.000 0.713 381 Q CA 1.064 56.935 55.803 0.113 0.000 1.345 381 Q CB -2.381 26.395 28.738 0.064 0.000 1.570 381 Q HN 1.179 nan 8.270 nan 0.000 0.701 382 A N -1.538 121.375 122.820 0.155 0.000 2.687 382 A HA -0.089 4.231 4.320 -0.000 0.000 0.299 382 A C -0.277 177.390 177.584 0.138 0.000 1.497 382 A CA 1.863 53.970 52.037 0.116 0.000 0.751 382 A CB -2.161 16.898 19.000 0.097 0.000 1.048 382 A HN 0.613 nan 8.150 nan 0.000 0.464 383 W N -1.110 120.163 121.300 -0.046 0.000 3.256 383 W HA 0.586 5.246 4.660 -0.000 0.000 0.324 383 W C -1.313 175.079 176.519 -0.211 0.000 1.196 383 W CA -0.259 57.039 57.345 -0.079 0.000 1.206 383 W CB 1.510 30.985 29.460 0.025 0.000 1.385 383 W HN 0.749 nan 8.180 nan 0.000 0.522 384 V N 6.152 125.309 119.914 -1.262 0.000 2.841 384 V HA 0.402 4.522 4.120 -0.000 0.000 0.310 384 V C -0.915 174.043 176.094 -1.894 0.000 1.090 384 V CA -0.934 60.465 62.300 -1.502 0.000 0.930 384 V CB 1.991 32.946 31.823 -1.446 0.000 1.014 384 V HN 0.535 nan 8.190 nan 0.000 0.425 385 N N 4.961 122.779 118.700 -1.470 0.000 2.427 385 N HA 0.238 4.978 4.740 -0.000 0.000 0.269 385 N C -0.667 174.502 175.510 -0.568 0.000 1.235 385 N CA 0.586 53.148 53.050 -0.813 0.000 0.934 385 N CB 0.525 38.831 38.487 -0.302 0.000 1.121 385 N HN 0.834 nan 8.380 nan 0.000 0.480 386 Q N 1.880 121.392 119.800 -0.479 0.000 2.386 386 Q HA 0.146 4.486 4.340 -0.000 0.000 0.274 386 Q C -1.527 174.154 176.000 -0.532 0.000 1.011 386 Q CA -0.702 54.779 55.803 -0.538 0.000 0.867 386 Q CB 1.613 29.934 28.738 -0.696 0.000 1.409 386 Q HN 0.558 nan 8.270 nan 0.000 0.395 387 Q N 2.138 121.717 119.800 -0.369 0.000 2.304 387 Q HA 0.131 4.470 4.340 -0.000 0.000 0.260 387 Q C -0.927 174.923 176.000 -0.250 0.000 0.965 387 Q CA 0.392 56.092 55.803 -0.172 0.000 0.898 387 Q CB 0.558 29.281 28.738 -0.025 0.000 1.196 387 Q HN 0.791 nan 8.270 nan 0.000 0.402 388 Y N 2.244 122.622 120.300 0.130 0.000 2.652 388 Y HA 0.210 4.760 4.550 -0.000 0.000 0.275 388 Y C 0.224 176.164 175.900 0.067 0.000 1.133 388 Y CA -0.309 57.846 58.100 0.091 0.000 1.246 388 Y CB 0.608 39.120 38.460 0.087 0.000 1.334 388 Y HN 0.451 nan 8.280 nan 0.000 0.493 389 L N 3.720 125.071 121.223 0.213 0.000 2.461 389 L HA 0.143 4.483 4.340 -0.000 0.000 0.272 389 L C -2.055 174.877 176.870 0.103 0.000 1.197 389 L CA -1.838 53.091 54.840 0.148 0.000 0.836 389 L CB 0.155 42.290 42.059 0.126 0.000 1.105 389 L HN -0.093 nan 8.230 nan 0.000 0.477 390 P HA 0.009 nan 4.420 nan 0.000 0.269 390 P C -0.295 177.040 177.300 0.059 0.000 1.215 390 P CA -0.289 62.849 63.100 0.063 0.000 0.780 390 P CB 0.644 32.377 31.700 0.055 0.000 0.898 391 D N 1.521 121.951 120.400 0.050 0.000 2.126 391 D HA -0.201 4.439 4.640 -0.000 0.000 0.190 391 D C 1.666 177.987 176.300 0.035 0.000 1.001 391 D CA 1.764 55.788 54.000 0.040 0.000 0.841 391 D CB -0.326 40.494 40.800 0.034 0.000 0.949 391 D HN 0.491 nan 8.370 nan 0.000 0.446 392 K N -0.284 120.138 120.400 0.036 0.000 2.218 392 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 392 K C 1.421 178.044 176.600 0.038 0.000 1.046 392 K CA 0.654 56.962 56.287 0.034 0.000 0.933 392 K CB 0.008 32.529 32.500 0.036 0.000 0.728 392 K HN 0.229 nan 8.250 nan 0.000 0.454 393 L N 0.130 121.381 121.223 0.048 0.000 2.910 393 L HA 0.134 4.474 4.340 -0.000 0.000 0.252 393 L C 1.422 178.311 176.870 0.030 0.000 1.195 393 L CA -0.192 54.678 54.840 0.050 0.000 1.003 393 L CB 0.268 42.383 42.059 0.094 0.000 1.328 393 L HN -0.028 nan 8.230 nan 0.000 0.540 394 K N 0.692 121.110 120.400 0.030 0.000 2.160 394 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 394 K C 0.963 177.568 176.600 0.009 0.000 1.047 394 K CA 1.139 57.442 56.287 0.027 0.000 0.930 394 K CB 0.117 32.631 32.500 0.024 0.000 0.720 394 K HN 0.404 nan 8.250 nan 0.000 0.450 395 N N -0.136 118.559 118.700 -0.008 0.000 2.236 395 N HA 0.061 4.801 4.740 -0.000 0.000 0.196 395 N C -0.322 175.145 175.510 -0.070 0.000 1.114 395 N CA 0.037 53.072 53.050 -0.024 0.000 0.859 395 N CB 0.670 39.149 38.487 -0.013 0.000 0.982 395 N HN 0.047 nan 8.380 nan 0.000 0.493 396 A N 0.948 123.695 122.820 -0.122 0.000 2.511 396 A HA 0.136 4.456 4.320 -0.000 0.000 0.242 396 A C 0.203 177.553 177.584 -0.391 0.000 1.069 396 A CA 0.362 52.213 52.037 -0.311 0.000 0.763 396 A CB 0.294 19.034 19.000 -0.433 0.000 1.001 396 A HN 0.196 nan 8.150 nan 0.000 0.498 397 Q N 1.086 120.637 119.800 -0.416 0.000 2.290 397 Q HA 0.443 4.783 4.340 -0.000 0.000 0.269 397 Q C -1.024 174.824 176.000 -0.254 0.000 1.016 397 Q CA -0.443 55.207 55.803 -0.254 0.000 0.754 397 Q CB 1.484 30.201 28.738 -0.037 0.000 1.247 397 Q HN 0.849 nan 8.270 nan 0.000 0.451 398 Y N 0.341 120.706 120.300 0.109 0.000 2.472 398 Y HA 0.064 4.614 4.550 -0.000 0.000 0.288 398 Y C 0.337 176.287 175.900 0.083 0.000 1.154 398 Y CA -0.140 58.006 58.100 0.076 0.000 1.238 398 Y CB 0.127 38.629 38.460 0.071 0.000 1.287 398 Y HN 0.575 nan 8.280 nan 0.000 0.524 399 Y N 4.532 124.887 120.300 0.092 0.000 2.436 399 Y HA 0.257 4.807 4.550 -0.000 0.000 0.336 399 Y C -0.319 175.430 175.900 -0.251 0.000 1.049 399 Y CA -1.218 56.813 58.100 -0.116 0.000 1.294 399 Y CB 0.009 38.329 38.460 -0.234 0.000 1.179 399 Y HN 0.207 nan 8.280 nan 0.000 0.520 400 Q N 8.353 127.796 119.800 -0.595 0.000 2.363 400 Q HA 0.425 4.765 4.340 -0.000 0.000 0.265 400 Q C -2.883 172.585 176.000 -0.888 0.000 1.032 400 Q CA -2.357 53.059 55.803 -0.645 0.000 0.746 400 Q CB 1.669 30.267 28.738 -0.233 0.000 1.237 400 Q HN 0.437 nan 8.270 nan 0.000 0.475 401 P HA 0.037 nan 4.420 nan 0.000 0.269 401 P C -0.646 176.473 177.300 -0.302 0.000 1.209 401 P CA 0.046 62.641 63.100 -0.842 0.000 0.776 401 P CB 1.136 32.432 31.700 -0.672 0.000 0.876 402 K N 1.273 121.590 120.400 -0.139 0.000 2.245 402 K HA 0.296 4.616 4.320 -0.000 0.000 0.234 402 K C 0.123 176.721 176.600 -0.004 0.000 1.021 402 K CA -0.538 55.721 56.287 -0.047 0.000 0.898 402 K CB 0.867 33.358 32.500 -0.016 0.000 1.163 402 K HN 0.426 nan 8.250 nan 0.000 0.459 403 D N -1.116 119.290 120.400 0.010 0.000 2.620 403 D HA -0.045 4.595 4.640 -0.000 0.000 0.260 403 D C 0.841 177.154 176.300 0.022 0.000 1.367 403 D CA -0.134 53.878 54.000 0.021 0.000 0.805 403 D CB -0.104 40.709 40.800 0.021 0.000 1.096 403 D HN 0.537 nan 8.370 nan 0.000 0.488 404 T N -2.961 111.606 114.554 0.023 0.000 2.995 404 T HA 0.238 4.588 4.350 -0.000 0.000 0.269 404 T C 1.102 175.818 174.700 0.027 0.000 1.091 404 T CA 0.651 62.763 62.100 0.021 0.000 1.128 404 T CB 0.072 68.950 68.868 0.017 0.000 0.891 404 T HN 0.249 nan 8.240 nan 0.000 0.492 405 G N -0.498 108.328 108.800 0.042 0.000 2.619 405 G HA2 0.505 4.465 3.960 -0.000 0.000 0.296 405 G HA3 0.505 4.465 3.960 -0.000 0.000 0.296 405 G C 0.086 175.029 174.900 0.070 0.000 1.334 405 G CA -0.937 44.195 45.100 0.054 0.000 0.934 405 G HN 0.012 nan 8.290 nan 0.000 0.476 406 K N -0.196 120.248 120.400 0.072 0.000 2.209 406 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 406 K C 1.605 178.251 176.600 0.077 0.000 1.048 406 K CA 1.062 57.387 56.287 0.062 0.000 0.940 406 K CB -0.070 32.462 32.500 0.055 0.000 0.729 406 K HN 0.554 nan 8.250 nan 0.000 0.451 407 Y N 1.778 122.084 120.300 0.011 0.000 2.133 407 Y HA -0.212 4.338 4.550 -0.000 0.000 0.287 407 Y C 2.355 178.267 175.900 0.020 0.000 1.134 407 Y CA 1.677 59.785 58.100 0.014 0.000 1.133 407 Y CB 0.100 38.566 38.460 0.010 0.000 0.987 407 Y HN 0.057 nan 8.280 nan 0.000 0.502 408 E N -0.445 119.878 120.200 0.205 0.000 2.274 408 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 408 E C 2.056 178.684 176.600 0.047 0.000 0.996 408 E CA 0.797 57.277 56.400 0.133 0.000 0.840 408 E CB -0.009 29.783 29.700 0.153 0.000 0.772 408 E HN 0.619 nan 8.360 nan 0.000 0.491 409 Q N -0.194 119.625 119.800 0.031 0.000 2.061 409 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 409 Q C 2.143 178.130 176.000 -0.021 0.000 0.984 409 Q CA 1.732 57.542 55.803 0.011 0.000 0.846 409 Q CB -0.148 28.598 28.738 0.014 0.000 0.902 409 Q HN 0.325 nan 8.270 nan 0.000 0.421 410 A N 0.337 123.112 122.820 -0.074 0.000 1.968 410 A HA -0.097 4.222 4.320 -0.000 0.000 0.217 410 A C 1.996 179.502 177.584 -0.130 0.000 1.169 410 A CA 0.823 52.789 52.037 -0.119 0.000 0.638 410 A CB -0.466 18.423 19.000 -0.186 0.000 0.812 410 A HN 0.278 nan 8.150 nan 0.000 0.446 411 L N -0.810 120.327 121.223 -0.142 0.000 2.056 411 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 411 L C 2.835 179.701 176.870 -0.007 0.000 1.078 411 L CA 1.088 55.879 54.840 -0.081 0.000 0.749 411 L CB -0.945 41.093 42.059 -0.035 0.000 0.901 411 L HN 0.481 nan 8.230 nan 0.000 0.433 412 G N -0.603 108.195 108.800 -0.003 0.000 2.440 412 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 412 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 412 G C 1.508 176.391 174.900 -0.028 0.000 1.154 412 G CA 0.450 45.519 45.100 -0.051 0.000 0.767 412 G HN 0.384 nan 8.290 nan 0.000 0.552 413 Q N -0.761 119.047 119.800 0.013 0.000 2.084 413 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 413 Q C 2.599 178.551 176.000 -0.081 0.000 0.978 413 Q CA 1.523 57.334 55.803 0.014 0.000 0.844 413 Q CB -0.142 28.584 28.738 -0.019 0.000 0.898 413 Q HN 0.486 nan 8.270 nan 0.000 0.426 414 Q N -0.222 119.511 119.800 -0.111 0.000 2.119 414 Q HA -0.201 4.139 4.340 -0.000 0.000 0.201 414 Q C 1.612 177.481 176.000 -0.217 0.000 0.972 414 Q CA 1.425 57.113 55.803 -0.193 0.000 0.847 414 Q CB -0.375 28.284 28.738 -0.131 0.000 0.903 414 Q HN 0.481 nan 8.270 nan 0.000 0.433 415 Y N -0.530 119.616 120.300 -0.256 0.000 2.128 415 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 415 Y C 1.525 177.225 175.900 -0.334 0.000 1.154 415 Y CA 2.091 60.017 58.100 -0.290 0.000 1.149 415 Y CB -0.339 37.925 38.460 -0.326 0.000 0.976 415 Y HN 0.266 nan 8.280 nan 0.000 0.505 416 Y N -0.831 119.397 120.300 -0.120 0.000 2.286 416 Y HA -0.112 4.438 4.550 -0.000 0.000 0.293 416 Y C 2.775 178.449 175.900 -0.376 0.000 1.124 416 Y CA 0.907 58.875 58.100 -0.221 0.000 1.178 416 Y CB -0.277 38.126 38.460 -0.094 0.000 1.010 416 Y HN -0.039 nan 8.280 nan 0.000 0.536 417 R N 0.973 121.268 120.500 -0.341 0.000 2.091 417 R HA -0.204 4.136 4.340 -0.000 0.000 0.238 417 R C 1.913 177.491 176.300 -1.203 0.000 1.136 417 R CA 1.884 57.538 56.100 -0.744 0.000 0.959 417 R CB -0.488 29.323 30.300 -0.815 0.000 0.856 417 R HN 0.359 nan 8.270 nan 0.000 0.437 418 I N 0.903 120.874 120.570 -0.998 0.000 2.315 418 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 418 I C 2.271 178.136 176.117 -0.420 0.000 1.117 418 I CA 1.297 62.095 61.300 -0.836 0.000 1.404 418 I CB -0.137 37.533 38.000 -0.551 0.000 1.071 418 I HN 0.130 nan 8.210 nan 0.000 0.419 419 K N 0.601 120.783 120.400 -0.362 0.000 2.097 419 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 419 K C 1.950 178.485 176.600 -0.108 0.000 1.050 419 K CA 1.355 57.528 56.287 -0.189 0.000 0.938 419 K CB -0.179 32.219 32.500 -0.169 0.000 0.718 419 K HN 0.423 nan 8.250 nan 0.000 0.442 420 E N -0.297 119.798 120.200 -0.176 0.000 2.106 420 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 420 E C 1.832 178.452 176.600 0.033 0.000 0.984 420 E CA 0.811 57.151 56.400 -0.100 0.000 0.806 420 E CB -0.025 29.579 29.700 -0.160 0.000 0.750 420 E HN 0.344 nan 8.360 nan 0.000 0.458 421 W N 1.493 122.694 121.300 -0.166 0.000 2.363 421 W HA -0.084 4.575 4.660 -0.000 0.000 0.296 421 W C 1.715 178.253 176.519 0.031 0.000 1.212 421 W CA 0.770 58.021 57.345 -0.157 0.000 1.260 421 W CB -0.459 28.672 29.460 -0.548 0.000 1.131 421 W HN 0.028 nan 8.180 nan 0.000 0.530 422 K N -0.086 120.485 120.400 0.285 0.000 2.439 422 K HA -0.043 4.277 4.320 -0.000 0.000 0.197 422 K C 0.525 177.213 176.600 0.147 0.000 1.041 422 K CA 0.646 57.093 56.287 0.267 0.000 0.970 422 K CB 0.054 32.695 32.500 0.235 0.000 0.773 422 K HN 0.215 nan 8.250 nan 0.000 0.479 423 E N 0.000 120.267 120.200 0.111 0.000 2.725 423 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 423 E CA 0.000 56.441 56.400 0.069 0.000 0.976 423 E CB 0.000 29.723 29.700 0.038 0.000 0.812 423 E HN 0.000 nan 8.360 nan 0.000 0.440