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 2qej_1_B DATA FIRST_RESID 242 DATA SEQUENCE cHPRLSLHRP ALEDLLLGSE ANLTcTLTGL RDASGVTFTW TPSSGKSAVQ DATA SEQUENCE GPPERDLCGc YSVSSVLPGC AEPWNHGKTF TcTAAYPESK TPLTATLSKS DATA SEQUENCE GNTFRPEVHL LPPPSEELAL NELVTLTcLA RGFSPKDVLV RWLQGSQELP DATA SEQUENCE REKYLTWASR QEPSQGTTTF AVTSILRVAA EDWKKGDTFS cMVGHEALPL DATA SEQUENCE AFTQKTIDR 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 242 c HA 0.000 nan 4.570 nan 0.000 0.325 242 c C 0.000 174.147 174.090 0.096 0.000 1.270 242 c CA 0.000 56.347 56.329 0.029 0.000 1.963 242 c CB 0.000 42.496 42.510 -0.023 0.000 2.134 243 H N 2.430 121.479 119.070 -0.035 0.000 3.952 243 H HA 0.255 4.812 4.556 0.001 0.000 0.494 243 H C -2.922 172.374 175.328 -0.053 0.000 1.826 243 H CA -0.200 55.829 56.048 -0.031 0.000 1.639 243 H CB 1.660 31.410 29.762 -0.019 0.000 2.914 243 H HN 0.638 nan 8.280 nan 0.000 0.375 244 P HA 0.332 nan 4.420 nan 0.000 0.276 244 P C -0.608 176.675 177.300 -0.029 0.000 1.243 244 P CA -0.266 62.803 63.100 -0.051 0.000 0.768 244 P CB 1.273 32.833 31.700 -0.232 0.000 0.856 245 R N 1.725 122.182 120.500 -0.070 0.000 2.698 245 R HA 0.580 4.922 4.340 0.003 0.000 0.275 245 R C -0.743 175.509 176.300 -0.080 0.000 1.001 245 R CA -1.123 54.943 56.100 -0.057 0.000 0.896 245 R CB 1.708 31.993 30.300 -0.026 0.000 1.218 245 R HN 0.318 nan 8.270 nan 0.000 0.462 246 L N 0.441 121.621 121.223 -0.072 0.000 2.375 246 L HA 0.653 4.995 4.340 0.003 0.000 0.268 246 L C -0.888 175.953 176.870 -0.048 0.000 1.058 246 L CA 0.202 55.005 54.840 -0.062 0.000 0.803 246 L CB 2.041 44.059 42.059 -0.068 0.000 1.212 246 L HN 0.681 nan 8.230 nan 0.000 0.451 247 S N 3.289 118.944 115.700 -0.075 0.000 2.533 247 S HA 0.608 5.079 4.470 0.003 0.000 0.271 247 S C -1.242 173.123 174.600 -0.392 0.000 1.143 247 S CA -0.631 57.472 58.200 -0.162 0.000 0.891 247 S CB 1.392 64.554 63.200 -0.065 0.000 1.105 247 S HN 0.588 nan 8.310 nan 0.000 0.468 248 L N 3.415 124.385 121.223 -0.420 0.000 2.346 248 L HA 0.615 4.957 4.340 0.003 0.000 0.276 248 L C -1.180 175.380 176.870 -0.516 0.000 1.006 248 L CA -0.625 53.963 54.840 -0.421 0.000 0.817 248 L CB 1.275 43.260 42.059 -0.123 0.000 1.272 248 L HN 0.720 nan 8.230 nan 0.000 0.421 249 H N 3.387 122.436 119.070 -0.036 0.000 2.727 249 H HA 0.280 4.838 4.556 0.002 0.000 0.330 249 H C -0.613 174.589 175.328 -0.210 0.000 0.986 249 H CA -0.844 55.150 56.048 -0.090 0.000 1.251 249 H CB 1.240 30.954 29.762 -0.080 0.000 1.493 249 H HN 0.584 nan 8.280 nan 0.000 0.515 250 R N 2.485 122.888 120.500 -0.161 0.000 2.817 250 R HA 0.182 4.523 4.340 0.003 0.000 0.264 250 R C -2.535 173.443 176.300 -0.536 0.000 1.009 250 R CA -1.133 54.645 56.100 -0.538 0.000 1.133 250 R CB -0.485 29.579 30.300 -0.394 0.000 1.013 250 R HN 0.167 nan 8.270 nan 0.000 0.453 251 P HA 0.091 nan 4.420 nan 0.000 0.276 251 P C -0.785 176.303 177.300 -0.353 0.000 1.235 251 P CA 0.011 62.784 63.100 -0.544 0.000 0.772 251 P CB 1.248 32.554 31.700 -0.656 0.000 0.871 252 A N 3.182 125.875 122.820 -0.213 0.000 2.561 252 A HA -0.056 4.265 4.320 0.003 0.000 0.234 252 A C 1.354 178.876 177.584 -0.103 0.000 1.055 252 A CA -0.071 51.887 52.037 -0.133 0.000 0.756 252 A CB -0.355 18.588 19.000 -0.095 0.000 0.986 252 A HN 0.645 nan 8.150 nan 0.000 0.505 253 L N 1.654 122.835 121.223 -0.070 0.000 2.046 253 L HA -0.138 4.204 4.340 0.003 0.000 0.208 253 L C 2.225 179.078 176.870 -0.029 0.000 1.077 253 L CA 2.277 57.088 54.840 -0.049 0.000 0.747 253 L CB -0.838 41.191 42.059 -0.051 0.000 0.896 253 L HN 0.892 nan 8.230 nan 0.000 0.432 254 E N -0.363 119.826 120.200 -0.018 0.000 2.086 254 E HA -0.276 4.076 4.350 0.003 0.000 0.200 254 E C 1.770 178.379 176.600 0.014 0.000 1.012 254 E CA 1.854 58.262 56.400 0.013 0.000 0.812 254 E CB -0.139 29.566 29.700 0.009 0.000 0.743 254 E HN 0.600 nan 8.360 nan 0.000 0.453 255 D N 0.363 120.751 120.400 -0.019 0.000 2.117 255 D HA -0.098 4.544 4.640 0.003 0.000 0.198 255 D C 2.109 178.402 176.300 -0.012 0.000 0.982 255 D CA 0.589 54.574 54.000 -0.025 0.000 0.828 255 D CB -0.308 40.455 40.800 -0.061 0.000 0.967 255 D HN 0.161 nan 8.370 nan 0.000 0.464 256 L N -0.030 121.180 121.223 -0.022 0.000 2.265 256 L HA -0.083 4.259 4.340 0.003 0.000 0.215 256 L C 1.863 178.760 176.870 0.044 0.000 1.117 256 L CA 0.744 55.590 54.840 0.010 0.000 0.782 256 L CB -0.077 41.993 42.059 0.019 0.000 0.914 256 L HN 0.057 nan 8.230 nan 0.000 0.441 257 L N -1.784 119.472 121.223 0.056 0.000 2.781 257 L HA 0.139 4.481 4.340 0.003 0.000 0.245 257 L C 1.227 178.205 176.870 0.179 0.000 1.118 257 L CA -0.001 54.917 54.840 0.130 0.000 0.918 257 L CB 0.504 42.631 42.059 0.113 0.000 1.246 257 L HN 0.136 nan 8.230 nan 0.000 0.526 258 L N -0.821 120.468 121.223 0.110 0.000 3.360 258 L HA 0.420 4.762 4.340 0.003 0.000 0.303 258 L C 0.649 177.542 176.870 0.039 0.000 1.218 258 L CA -0.240 54.650 54.840 0.082 0.000 1.059 258 L CB 0.972 43.088 42.059 0.094 0.000 1.468 258 L HN 0.096 nan 8.230 nan 0.000 0.614 259 G N -0.345 108.472 108.800 0.027 0.000 2.511 259 G HA2 0.458 4.420 3.960 0.003 0.000 0.318 259 G HA3 0.458 4.420 3.960 0.003 0.000 0.318 259 G C 0.498 175.402 174.900 0.006 0.000 1.210 259 G CA 0.405 45.510 45.100 0.008 0.000 0.969 259 G HN 0.007 nan 8.290 nan 0.000 0.484 260 S N -0.237 115.462 115.700 -0.002 0.000 2.310 260 S HA 0.045 4.517 4.470 0.003 0.000 0.205 260 S C 1.104 175.698 174.600 -0.010 0.000 1.020 260 S CA 0.674 58.872 58.200 -0.002 0.000 0.939 260 S CB -0.442 62.755 63.200 -0.005 0.000 0.919 260 S HN 0.471 nan 8.310 nan 0.000 0.501 261 E N 2.762 122.950 120.200 -0.020 0.000 2.053 261 E HA 0.439 4.790 4.350 0.003 0.000 0.297 261 E C -0.448 176.124 176.600 -0.047 0.000 1.173 261 E CA -0.036 56.345 56.400 -0.032 0.000 1.219 261 E CB -0.621 29.058 29.700 -0.036 0.000 1.103 261 E HN 0.570 nan 8.360 nan 0.000 0.476 262 A N 4.904 127.697 122.820 -0.044 0.000 2.655 262 A HA 0.185 4.507 4.320 0.003 0.000 0.297 262 A C -0.164 177.355 177.584 -0.108 0.000 1.461 262 A CA -0.485 51.509 52.037 -0.071 0.000 1.146 262 A CB -0.873 18.099 19.000 -0.047 0.000 1.108 262 A HN 0.720 nan 8.150 nan 0.000 0.550 263 N N 1.580 120.203 118.700 -0.129 0.000 2.466 263 N HA 0.627 5.369 4.740 0.003 0.000 0.294 263 N C -0.636 174.745 175.510 -0.215 0.000 1.129 263 N CA -0.847 52.104 53.050 -0.165 0.000 0.931 263 N CB 1.407 39.813 38.487 -0.135 0.000 1.193 263 N HN 0.465 nan 8.380 nan 0.000 0.500 264 L N 0.004 121.068 121.223 -0.264 0.000 2.334 264 L HA 0.603 4.945 4.340 0.003 0.000 0.272 264 L C -0.884 175.909 176.870 -0.128 0.000 1.020 264 L CA -0.472 54.201 54.840 -0.277 0.000 0.812 264 L CB 1.780 43.589 42.059 -0.417 0.000 1.264 264 L HN 0.701 nan 8.230 nan 0.000 0.439 265 T N 2.675 117.214 114.554 -0.026 0.000 2.841 265 T HA 0.289 4.641 4.350 0.003 0.000 0.285 265 T C -1.244 173.515 174.700 0.098 0.000 0.991 265 T CA -0.320 61.832 62.100 0.086 0.000 0.966 265 T CB 1.123 70.047 68.868 0.094 0.000 0.962 265 T HN 0.640 nan 8.240 nan 0.000 0.438 266 c N 3.420 122.087 118.600 0.113 0.000 2.351 266 c HA 0.873 5.444 4.570 0.003 0.000 0.326 266 c C 0.117 174.128 174.090 -0.132 0.000 1.272 266 c CA -0.046 56.220 56.329 -0.105 0.000 1.650 266 c CB 0.299 42.578 42.510 -0.384 0.000 2.257 266 c HN 0.944 nan 8.230 nan 0.000 0.505 267 T N 5.523 120.053 114.554 -0.041 0.000 2.971 267 T HA 0.571 4.923 4.350 0.003 0.000 0.304 267 T C -1.548 173.235 174.700 0.138 0.000 1.038 267 T CA -0.382 61.768 62.100 0.084 0.000 1.007 267 T CB 1.108 70.050 68.868 0.124 0.000 1.055 267 T HN 0.715 nan 8.240 nan 0.000 0.451 268 L N 5.553 126.911 121.223 0.224 0.000 2.296 268 L HA 0.812 5.153 4.340 0.003 0.000 0.286 268 L C 0.283 177.171 176.870 0.030 0.000 1.023 268 L CA 0.098 54.979 54.840 0.068 0.000 0.812 268 L CB 1.461 43.510 42.059 -0.017 0.000 1.223 268 L HN 0.876 nan 8.230 nan 0.000 0.421 269 T N 0.537 115.079 114.554 -0.021 0.000 2.910 269 T HA 0.709 5.061 4.350 0.003 0.000 0.287 269 T C 0.675 175.342 174.700 -0.056 0.000 1.050 269 T CA -0.174 61.921 62.100 -0.008 0.000 1.011 269 T CB 1.542 70.423 68.868 0.022 0.000 1.195 269 T HN 1.411 nan 8.240 nan 0.000 0.540 270 G N 0.072 108.852 108.800 -0.033 0.000 2.162 270 G HA2 -0.163 3.799 3.960 0.003 0.000 0.260 270 G HA3 -0.163 3.799 3.960 0.003 0.000 0.260 270 G C -0.014 174.832 174.900 -0.090 0.000 0.976 270 G CA 0.085 45.160 45.100 -0.042 0.000 0.655 270 G HN 0.758 nan 8.290 nan 0.000 0.533 271 L N 0.151 121.306 121.223 -0.113 0.000 2.397 271 L HA 0.431 4.773 4.340 0.003 0.000 0.271 271 L C 1.659 178.399 176.870 -0.217 0.000 1.148 271 L CA 0.095 54.864 54.840 -0.119 0.000 0.825 271 L CB 0.972 42.989 42.059 -0.069 0.000 1.117 271 L HN 0.132 nan 8.230 nan 0.000 0.456 272 R N 0.834 121.228 120.500 -0.176 0.000 2.175 272 R HA -0.034 4.308 4.340 0.003 0.000 0.202 272 R C 0.856 177.015 176.300 -0.235 0.000 1.018 272 R CA 0.215 56.164 56.100 -0.252 0.000 1.029 272 R CB 0.275 30.495 30.300 -0.134 0.000 0.959 272 R HN 0.785 nan 8.270 nan 0.000 0.480 273 D N -0.407 119.937 120.400 -0.094 0.000 1.803 273 D HA -0.174 4.468 4.640 0.003 0.000 0.290 273 D C 0.957 177.295 176.300 0.063 0.000 1.322 273 D CA 2.863 56.859 54.000 -0.005 0.000 1.110 273 D CB 0.199 41.024 40.800 0.042 0.000 1.956 273 D HN 0.173 nan 8.370 nan 0.000 0.645 274 A N -2.563 120.343 122.820 0.144 0.000 3.134 274 A HA 0.319 4.641 4.320 0.003 0.000 0.200 274 A C 0.699 178.404 177.584 0.201 0.000 1.506 274 A CA 0.900 53.112 52.037 0.292 0.000 1.391 274 A CB -0.544 18.592 19.000 0.227 0.000 1.156 274 A HN 0.860 nan 8.150 nan 0.000 0.432 275 S N -2.506 113.271 115.700 0.128 0.000 3.319 275 S HA 0.541 5.012 4.470 0.003 0.000 0.310 275 S C 0.996 175.641 174.600 0.074 0.000 1.223 275 S CA 0.810 59.073 58.200 0.106 0.000 1.189 275 S CB 0.096 63.355 63.200 0.098 0.000 1.514 275 S HN 2.274 nan 8.310 nan 0.000 0.554 276 G N 0.278 109.117 108.800 0.066 0.000 2.324 276 G HA2 0.027 3.989 3.960 0.003 0.000 0.292 276 G HA3 0.027 3.989 3.960 0.003 0.000 0.292 276 G C 0.018 174.933 174.900 0.025 0.000 1.079 276 G CA 0.292 45.419 45.100 0.044 0.000 1.026 276 G HN 1.945 nan 8.290 nan 0.000 0.506 277 V N -2.189 117.739 119.914 0.023 0.000 2.417 277 V HA 0.822 4.944 4.120 0.003 0.000 0.291 277 V C 0.510 176.547 176.094 -0.095 0.000 1.024 277 V CA -0.431 61.830 62.300 -0.065 0.000 0.861 277 V CB 1.843 33.581 31.823 -0.142 0.000 0.985 277 V HN 0.370 nan 8.190 nan 0.000 0.436 278 T N 6.466 120.943 114.554 -0.128 0.000 2.848 278 T HA 0.344 4.696 4.350 0.003 0.000 0.283 278 T C -0.387 174.223 174.700 -0.151 0.000 0.919 278 T CA 0.741 62.794 62.100 -0.078 0.000 1.071 278 T CB -0.840 67.994 68.868 -0.057 0.000 0.912 278 T HN 0.587 nan 8.240 nan 0.000 0.570 279 F N 3.860 123.809 119.950 -0.002 0.000 2.329 279 F HA 0.253 4.781 4.527 0.003 0.000 0.362 279 F C 1.009 176.788 175.800 -0.034 0.000 1.113 279 F CA -0.937 57.019 58.000 -0.074 0.000 1.212 279 F CB 0.529 39.525 39.000 -0.007 0.000 1.509 279 F HN 0.386 nan 8.300 nan 0.000 0.546 280 T N -1.201 113.403 114.554 0.084 0.000 2.792 280 T HA 0.351 4.703 4.350 0.003 0.000 0.280 280 T C 0.014 174.752 174.700 0.064 0.000 0.990 280 T CA -0.729 61.459 62.100 0.147 0.000 0.960 280 T CB 1.298 70.230 68.868 0.107 0.000 0.939 280 T HN 0.404 nan 8.240 nan 0.000 0.439 281 W N 2.150 123.525 121.300 0.124 0.000 3.650 281 W HA 0.479 5.141 4.660 0.004 0.000 0.589 281 W C 1.825 178.392 176.519 0.080 0.000 2.745 281 W CA 0.949 58.367 57.345 0.121 0.000 1.166 281 W CB -0.821 28.721 29.460 0.137 0.000 2.581 281 W HN 0.852 nan 8.180 nan 0.000 0.529 282 T N -5.647 109.127 114.554 0.368 0.000 3.904 282 T HA 0.123 4.475 4.350 0.003 0.000 0.301 282 T C -2.430 172.321 174.700 0.084 0.000 0.910 282 T CA -0.159 62.040 62.100 0.165 0.000 1.207 282 T CB -1.368 67.563 68.868 0.105 0.000 1.036 282 T HN -0.232 nan 8.240 nan 0.000 0.462 283 P HA 0.526 nan 4.420 nan 0.000 0.268 283 P C -0.782 176.510 177.300 -0.013 0.000 1.485 283 P CA 0.167 63.236 63.100 -0.051 0.000 1.102 283 P CB 0.088 31.680 31.700 -0.180 0.000 1.501 284 S N 1.762 117.462 115.700 -0.000 0.000 2.701 284 S HA 0.218 4.689 4.470 0.003 0.000 0.317 284 S C 0.448 175.038 174.600 -0.018 0.000 1.149 284 S CA 0.040 58.240 58.200 0.000 0.000 1.052 284 S CB -0.369 62.843 63.200 0.021 0.000 1.257 284 S HN 0.199 nan 8.310 nan 0.000 0.532 285 S N 1.939 117.620 115.700 -0.032 0.000 2.539 285 S HA 0.502 4.974 4.470 0.003 0.000 0.185 285 S C 0.833 175.411 174.600 -0.038 0.000 1.181 285 S CA -0.197 57.986 58.200 -0.028 0.000 1.216 285 S CB 0.709 63.896 63.200 -0.021 0.000 1.476 285 S HN 0.937 nan 8.310 nan 0.000 0.395 286 G N 1.850 110.624 108.800 -0.043 0.000 2.227 286 G HA2 -0.201 3.761 3.960 0.003 0.000 0.168 286 G HA3 -0.201 3.761 3.960 0.003 0.000 0.168 286 G C 0.002 174.855 174.900 -0.078 0.000 1.006 286 G CA -0.418 44.650 45.100 -0.053 0.000 0.684 286 G HN 0.499 nan 8.290 nan 0.000 0.489 287 K N 1.214 121.559 120.400 -0.092 0.000 2.438 287 K HA 0.230 4.552 4.320 0.003 0.000 0.270 287 K C -0.409 176.161 176.600 -0.050 0.000 1.095 287 K CA 1.363 57.579 56.287 -0.118 0.000 1.174 287 K CB -0.231 32.244 32.500 -0.042 0.000 0.830 287 K HN 0.201 nan 8.250 nan 0.000 0.487 288 S N 3.004 118.665 115.700 -0.066 0.000 2.548 288 S HA 0.274 4.746 4.470 0.003 0.000 0.168 288 S C -0.449 174.159 174.600 0.015 0.000 1.068 288 S CA -0.446 57.752 58.200 -0.004 0.000 1.129 288 S CB 1.149 64.338 63.200 -0.020 0.000 1.435 288 S HN 0.816 nan 8.310 nan 0.000 0.410 289 A N 2.021 124.904 122.820 0.105 0.000 2.250 289 A HA 0.784 5.105 4.320 0.003 0.000 0.284 289 A C 0.423 178.043 177.584 0.059 0.000 1.269 289 A CA 0.047 52.156 52.037 0.121 0.000 0.834 289 A CB 0.066 19.203 19.000 0.228 0.000 1.146 289 A HN 0.803 nan 8.150 nan 0.000 0.509 290 V N -3.640 116.299 119.914 0.041 0.000 3.130 290 V HA 0.468 4.590 4.120 0.003 0.000 0.308 290 V C 0.075 176.211 176.094 0.069 0.000 1.572 290 V CA -0.110 62.216 62.300 0.042 0.000 1.012 290 V CB 1.260 33.089 31.823 0.010 0.000 1.052 290 V HN 1.003 nan 8.190 nan 0.000 0.478 291 Q N -0.188 119.652 119.800 0.067 0.000 1.847 291 Q HA 0.347 4.689 4.340 0.003 0.000 0.148 291 Q C 1.116 177.155 176.000 0.064 0.000 0.581 291 Q CA 0.632 56.494 55.803 0.097 0.000 0.877 291 Q CB 0.224 29.040 28.738 0.130 0.000 1.017 291 Q HN 1.737 nan 8.270 nan 0.000 0.255 292 G N 3.059 111.886 108.800 0.044 0.000 2.441 292 G HA2 -0.219 3.743 3.960 0.003 0.000 0.298 292 G HA3 -0.219 3.743 3.960 0.003 0.000 0.298 292 G C -2.079 172.828 174.900 0.011 0.000 0.949 292 G CA 0.147 45.258 45.100 0.019 0.000 1.072 292 G HN 0.227 nan 8.290 nan 0.000 0.512 293 P HA -0.074 nan 4.420 nan 0.000 0.220 293 P C -2.254 175.020 177.300 -0.044 0.000 1.000 293 P CA 0.284 63.392 63.100 0.014 0.000 0.905 293 P CB -0.037 31.648 31.700 -0.024 0.000 0.858 294 P HA 0.121 nan 4.420 nan 0.000 0.288 294 P C 0.616 177.942 177.300 0.044 0.000 1.363 294 P CA -0.197 62.908 63.100 0.008 0.000 0.837 294 P CB 0.944 32.664 31.700 0.033 0.000 0.981 295 E N 3.483 123.666 120.200 -0.027 0.000 2.396 295 E HA -0.200 4.152 4.350 0.003 0.000 0.200 295 E C 1.099 177.766 176.600 0.112 0.000 1.023 295 E CA 0.867 57.307 56.400 0.066 0.000 0.857 295 E CB -0.344 29.343 29.700 -0.022 0.000 0.775 295 E HN 0.126 nan 8.360 nan 0.000 0.525 296 R N 0.661 121.199 120.500 0.063 0.000 4.218 296 R HA -0.052 4.290 4.340 0.003 0.000 0.208 296 R C 0.299 176.637 176.300 0.064 0.000 2.100 296 R CA 0.417 56.548 56.100 0.051 0.000 1.727 296 R CB -0.709 29.607 30.300 0.027 0.000 1.186 296 R HN 0.134 nan 8.270 nan 0.000 0.645 297 D N -0.040 120.416 120.400 0.093 0.000 2.371 297 D HA -0.079 4.563 4.640 0.003 0.000 0.234 297 D C 0.635 176.966 176.300 0.051 0.000 1.049 297 D CA 0.355 54.402 54.000 0.079 0.000 0.907 297 D CB 0.106 40.959 40.800 0.088 0.000 0.891 297 D HN 0.439 nan 8.370 nan 0.000 0.531 298 L N -1.836 119.414 121.223 0.045 0.000 4.555 298 L HA -0.338 4.004 4.340 0.003 0.000 0.431 298 L C -0.410 176.478 176.870 0.030 0.000 1.136 298 L CA 0.077 54.935 54.840 0.030 0.000 0.972 298 L CB -2.680 39.391 42.059 0.021 0.000 1.999 298 L HN 0.322 nan 8.230 nan 0.000 0.900 299 C N -1.460 117.864 119.300 0.040 0.000 3.241 299 C HA 0.550 5.011 4.460 0.003 0.000 0.312 299 C C 1.514 176.528 174.990 0.039 0.000 1.350 299 C CA -0.480 58.558 59.018 0.033 0.000 1.415 299 C CB 1.376 29.132 27.740 0.026 0.000 1.770 299 C HN 0.425 nan 8.230 nan 0.000 0.466 300 G N 0.538 109.355 108.800 0.028 0.000 3.211 300 G HA2 0.340 4.302 3.960 0.003 0.000 0.235 300 G HA3 0.340 4.302 3.960 0.003 0.000 0.235 300 G C 0.233 175.136 174.900 0.005 0.000 1.032 300 G CA 0.827 45.943 45.100 0.026 0.000 1.819 300 G HN 1.639 nan 8.290 nan 0.000 0.590 301 c N -1.429 117.173 118.600 0.004 0.000 3.087 301 c HA 0.315 4.886 4.570 0.003 0.000 0.370 301 c C 0.097 174.131 174.090 -0.092 0.000 1.077 301 c CA -2.227 54.037 56.329 -0.109 0.000 1.355 301 c CB -1.455 40.975 42.510 -0.134 0.000 1.706 301 c HN 0.659 nan 8.230 nan 0.000 0.462 302 Y N 3.168 123.478 120.300 0.017 0.000 2.156 302 Y HA 0.666 5.218 4.550 0.004 0.000 0.403 302 Y C 0.873 176.784 175.900 0.019 0.000 1.239 302 Y CA 0.896 59.007 58.100 0.018 0.000 1.824 302 Y CB -0.354 38.118 38.460 0.020 0.000 1.526 302 Y HN 1.832 nan 8.280 nan 0.000 0.750 303 S N -1.368 114.521 115.700 0.313 0.000 2.669 303 S HA 0.656 5.127 4.470 0.003 0.000 0.266 303 S C -1.105 173.613 174.600 0.196 0.000 1.149 303 S CA -0.513 57.800 58.200 0.188 0.000 0.842 303 S CB 0.854 64.110 63.200 0.093 0.000 1.160 303 S HN 1.765 nan 8.310 nan 0.000 0.487 304 V N -1.316 118.702 119.914 0.173 0.000 3.182 304 V HA 1.034 5.155 4.120 0.003 0.000 0.308 304 V C -0.509 175.714 176.094 0.216 0.000 1.240 304 V CA -0.128 62.281 62.300 0.182 0.000 1.063 304 V CB 1.192 33.142 31.823 0.210 0.000 1.076 304 V HN 1.859 nan 8.190 nan 0.000 0.446 305 S N 0.247 116.036 115.700 0.147 0.000 2.697 305 S HA 0.869 5.341 4.470 0.003 0.000 0.289 305 S C -0.511 173.916 174.600 -0.288 0.000 1.149 305 S CA -0.262 57.938 58.200 -0.000 0.000 0.850 305 S CB 1.526 64.728 63.200 0.004 0.000 1.151 305 S HN 1.899 nan 8.310 nan 0.000 0.491 306 S N 0.164 115.487 115.700 -0.629 0.000 2.547 306 S HA 0.715 5.187 4.470 0.003 0.000 0.281 306 S C -0.775 173.791 174.600 -0.058 0.000 1.118 306 S CA -0.496 57.360 58.200 -0.573 0.000 0.947 306 S CB 0.903 63.235 63.200 -1.448 0.000 1.053 306 S HN 1.604 nan 8.310 nan 0.000 0.482 307 V N 2.801 122.722 119.914 0.012 0.000 2.769 307 V HA 0.845 4.966 4.120 0.003 0.000 0.312 307 V C -0.779 175.199 176.094 -0.194 0.000 1.058 307 V CA -0.910 61.370 62.300 -0.033 0.000 0.952 307 V CB 1.530 33.311 31.823 -0.068 0.000 1.019 307 V HN 0.779 nan 8.190 nan 0.000 0.445 308 L N 4.269 125.240 121.223 -0.420 0.000 2.556 308 L HA 0.682 5.024 4.340 0.003 0.000 0.243 308 L C -2.647 174.015 176.870 -0.347 0.000 1.331 308 L CA -1.770 52.697 54.840 -0.621 0.000 0.927 308 L CB 0.521 41.834 42.059 -1.243 0.000 1.219 308 L HN 0.547 nan 8.230 nan 0.000 0.490 309 P HA 0.392 nan 4.420 nan 0.000 0.268 309 P C 0.833 178.064 177.300 -0.116 0.000 1.208 309 P CA 1.103 64.118 63.100 -0.141 0.000 0.777 309 P CB 0.857 32.497 31.700 -0.100 0.000 0.875 310 G N 0.530 109.284 108.800 -0.077 0.000 2.358 310 G HA2 -0.278 3.684 3.960 0.003 0.000 0.224 310 G HA3 -0.278 3.684 3.960 0.003 0.000 0.224 310 G C 0.464 175.355 174.900 -0.015 0.000 1.073 310 G CA -0.052 45.022 45.100 -0.043 0.000 0.635 310 G HN 0.625 nan 8.290 nan 0.000 0.509 311 C N 3.005 122.290 119.300 -0.026 0.000 3.461 311 C HA 0.577 5.039 4.460 0.003 0.000 0.525 311 C C 2.113 177.128 174.990 0.042 0.000 1.028 311 C CA 0.736 59.787 59.018 0.055 0.000 1.068 311 C CB -1.459 26.320 27.740 0.065 0.000 1.402 311 C HN 0.770 nan 8.230 nan 0.000 0.612 312 A N 1.035 123.892 122.820 0.063 0.000 1.993 312 A HA 0.063 4.385 4.320 0.003 0.000 0.207 312 A C 2.018 179.694 177.584 0.153 0.000 1.224 312 A CA 0.389 52.467 52.037 0.069 0.000 0.749 312 A CB -0.033 18.987 19.000 0.034 0.000 0.884 312 A HN 0.661 nan 8.150 nan 0.000 0.467 313 E N -0.159 120.128 120.200 0.146 0.000 2.102 313 E HA -0.037 4.314 4.350 0.003 0.000 0.190 313 E C -0.861 175.864 176.600 0.209 0.000 0.971 313 E CA 0.465 56.958 56.400 0.154 0.000 0.821 313 E CB -0.747 29.014 29.700 0.101 0.000 0.777 313 E HN 0.360 nan 8.360 nan 0.000 0.460 314 P HA -0.224 nan 4.420 nan 0.000 0.218 314 P C 0.735 178.280 177.300 0.408 0.000 1.146 314 P CA 1.028 64.288 63.100 0.267 0.000 0.813 314 P CB -0.135 31.768 31.700 0.339 0.000 0.778 315 W N 0.381 121.839 121.300 0.264 0.000 2.381 315 W HA -0.118 4.543 4.660 0.003 0.000 0.301 315 W C 1.371 177.977 176.519 0.144 0.000 1.205 315 W CA 1.005 58.465 57.345 0.192 0.000 1.285 315 W CB -0.613 28.855 29.460 0.014 0.000 1.133 315 W HN -0.047 nan 8.180 nan 0.000 0.521 316 N N -0.240 118.496 118.700 0.061 0.000 2.244 316 N HA -0.217 4.525 4.740 0.003 0.000 0.183 316 N C 1.728 177.192 175.510 -0.077 0.000 1.016 316 N CA 1.459 54.472 53.050 -0.061 0.000 0.866 316 N CB -1.148 37.373 38.487 0.055 0.000 0.980 316 N HN 0.322 nan 8.380 nan 0.000 0.430 317 H N 0.529 119.554 119.070 -0.075 0.000 2.326 317 H HA -0.052 4.505 4.556 0.003 0.000 0.301 317 H C 0.542 175.796 175.328 -0.124 0.000 1.081 317 H CA 1.926 57.931 56.048 -0.071 0.000 1.334 317 H CB -0.066 29.679 29.762 -0.028 0.000 1.385 317 H HN 0.316 nan 8.280 nan 0.000 0.504 318 G N 1.123 109.984 108.800 0.102 0.000 2.618 318 G HA2 -0.159 3.803 3.960 0.003 0.000 0.180 318 G HA3 -0.159 3.803 3.960 0.003 0.000 0.180 318 G C -0.522 174.426 174.900 0.080 0.000 1.092 318 G CA 0.209 45.289 45.100 -0.034 0.000 0.856 318 G HN 0.510 nan 8.290 nan 0.000 0.496 319 K N 0.977 121.424 120.400 0.079 0.000 2.098 319 K HA 0.740 5.062 4.320 0.003 0.000 0.261 319 K C 0.976 177.602 176.600 0.043 0.000 0.987 319 K CA 0.065 56.327 56.287 -0.041 0.000 0.916 319 K CB 0.734 33.066 32.500 -0.281 0.000 1.039 319 K HN 0.426 nan 8.250 nan 0.000 0.455 320 T N 1.665 116.224 114.554 0.009 0.000 2.863 320 T HA 0.348 4.700 4.350 0.003 0.000 0.299 320 T C -0.111 174.654 174.700 0.109 0.000 0.973 320 T CA -0.511 61.660 62.100 0.118 0.000 0.994 320 T CB -0.801 68.113 68.868 0.077 0.000 0.961 320 T HN 0.232 nan 8.240 nan 0.000 0.552 321 F N 2.989 123.041 119.950 0.170 0.000 2.471 321 F HA 0.409 4.938 4.527 0.003 0.000 0.353 321 F C 1.507 177.427 175.800 0.201 0.000 1.113 321 F CA -0.417 57.713 58.000 0.216 0.000 1.262 321 F CB 0.857 40.034 39.000 0.295 0.000 1.146 321 F HN 0.652 nan 8.300 nan 0.000 0.578 322 T N -0.168 114.603 114.554 0.362 0.000 2.847 322 T HA 0.394 4.745 4.350 0.003 0.000 0.291 322 T C -1.015 173.791 174.700 0.177 0.000 0.998 322 T CA -0.844 61.389 62.100 0.221 0.000 0.967 322 T CB 0.765 69.710 68.868 0.129 0.000 0.954 322 T HN 0.784 nan 8.240 nan 0.000 0.441 323 c N 4.907 123.508 118.600 0.001 0.000 2.250 323 c HA 0.668 5.240 4.570 0.003 0.000 0.319 323 c C 0.708 174.670 174.090 -0.213 0.000 1.124 323 c CA -0.255 55.863 56.329 -0.351 0.000 1.527 323 c CB -1.164 40.928 42.510 -0.696 0.000 2.001 323 c HN 1.073 nan 8.230 nan 0.000 0.435 324 T N 4.429 118.889 114.554 -0.157 0.000 2.780 324 T HA 0.600 4.951 4.350 0.003 0.000 0.294 324 T C 0.123 174.728 174.700 -0.158 0.000 0.949 324 T CA -0.035 62.003 62.100 -0.103 0.000 1.074 324 T CB 0.416 69.253 68.868 -0.052 0.000 0.910 324 T HN 1.073 nan 8.240 nan 0.000 0.501 325 A N 3.886 126.602 122.820 -0.172 0.000 2.303 325 A HA 0.813 5.135 4.320 0.003 0.000 0.320 325 A C -0.057 177.431 177.584 -0.159 0.000 1.192 325 A CA -0.729 51.112 52.037 -0.328 0.000 0.821 325 A CB 0.916 19.693 19.000 -0.373 0.000 1.188 325 A HN 1.165 nan 8.150 nan 0.000 0.492 326 A N 2.489 125.192 122.820 -0.194 0.000 2.304 326 A HA 0.744 5.066 4.320 0.003 0.000 0.314 326 A C -0.680 176.894 177.584 -0.017 0.000 1.187 326 A CA -0.494 51.501 52.037 -0.072 0.000 0.810 326 A CB 0.185 19.128 19.000 -0.094 0.000 1.183 326 A HN 1.540 nan 8.150 nan 0.000 0.487 327 Y N 2.007 122.212 120.300 -0.158 0.000 2.605 327 Y HA 0.822 5.373 4.550 0.002 0.000 0.343 327 Y C -1.976 173.874 175.900 -0.084 0.000 1.036 327 Y CA -2.398 55.627 58.100 -0.126 0.000 1.065 327 Y CB 0.563 38.947 38.460 -0.127 0.000 1.288 327 Y HN 0.456 nan 8.280 nan 0.000 0.481 328 P HA -0.214 nan 4.420 nan 0.000 0.207 328 P C 0.798 177.924 177.300 -0.290 0.000 0.993 328 P CA 1.653 64.662 63.100 -0.151 0.000 0.885 328 P CB 0.016 31.699 31.700 -0.029 0.000 0.600 329 E N -0.521 119.598 120.200 -0.135 0.000 2.950 329 E HA -0.260 4.091 4.350 0.003 0.000 0.208 329 E C 0.178 176.649 176.600 -0.216 0.000 0.906 329 E CA 2.125 58.453 56.400 -0.119 0.000 1.607 329 E CB -0.962 28.763 29.700 0.043 0.000 1.582 329 E HN 0.295 nan 8.360 nan 0.000 0.440 330 S N -0.893 114.569 115.700 -0.396 0.000 2.681 330 S HA 0.294 4.766 4.470 0.003 0.000 0.299 330 S C 0.375 174.740 174.600 -0.392 0.000 1.113 330 S CA -0.573 57.441 58.200 -0.312 0.000 1.013 330 S CB 2.137 65.229 63.200 -0.180 0.000 1.076 330 S HN 0.313 nan 8.310 nan 0.000 0.534 331 K N 1.130 121.395 120.400 -0.226 0.000 2.051 331 K HA 0.001 4.322 4.320 0.003 0.000 0.212 331 K C 0.052 176.550 176.600 -0.169 0.000 1.032 331 K CA 0.954 57.129 56.287 -0.186 0.000 0.982 331 K CB -0.845 31.588 32.500 -0.112 0.000 1.002 331 K HN 0.826 nan 8.250 nan 0.000 0.452 332 T N 2.542 117.038 114.554 -0.096 0.000 2.294 332 T HA -0.042 4.310 4.350 0.003 0.000 0.201 332 T C -2.351 172.324 174.700 -0.041 0.000 1.146 332 T CA -0.931 61.136 62.100 -0.055 0.000 2.461 332 T CB -0.872 67.981 68.868 -0.026 0.000 0.998 332 T HN 0.173 nan 8.240 nan 0.000 0.396 333 P HA 0.219 nan 4.420 nan 0.000 0.273 333 P C 0.004 177.350 177.300 0.077 0.000 1.252 333 P CA -0.482 62.631 63.100 0.020 0.000 0.809 333 P CB 0.410 32.098 31.700 -0.020 0.000 1.017 334 L N -0.323 120.960 121.223 0.100 0.000 2.325 334 L HA 0.575 4.917 4.340 0.003 0.000 0.278 334 L C 0.052 176.916 176.870 -0.010 0.000 1.023 334 L CA -0.221 54.647 54.840 0.046 0.000 0.811 334 L CB 1.647 43.717 42.059 0.018 0.000 1.249 334 L HN 0.218 nan 8.230 nan 0.000 0.431 335 T N 1.911 116.461 114.554 -0.007 0.000 3.170 335 T HA 0.601 4.953 4.350 0.003 0.000 0.315 335 T C -0.749 173.949 174.700 -0.003 0.000 0.967 335 T CA -0.445 61.646 62.100 -0.015 0.000 1.024 335 T CB 1.581 70.445 68.868 -0.006 0.000 1.018 335 T HN 0.697 nan 8.240 nan 0.000 0.449 336 A N 2.798 125.611 122.820 -0.012 0.000 2.355 336 A HA 0.985 5.307 4.320 0.003 0.000 0.324 336 A C 0.026 177.626 177.584 0.026 0.000 1.117 336 A CA -0.869 51.170 52.037 0.004 0.000 0.785 336 A CB 1.203 20.193 19.000 -0.015 0.000 1.254 336 A HN 0.829 nan 8.150 nan 0.000 0.453 337 T N -0.107 114.485 114.554 0.062 0.000 3.105 337 T HA 0.617 4.969 4.350 0.003 0.000 0.321 337 T C -0.703 174.085 174.700 0.145 0.000 1.135 337 T CA -0.469 61.702 62.100 0.119 0.000 1.053 337 T CB 0.512 69.457 68.868 0.128 0.000 1.133 337 T HN 1.650 nan 8.240 nan 0.000 0.463 338 L N 0.656 122.004 121.223 0.209 0.000 2.359 338 L HA 1.007 5.349 4.340 0.003 0.000 0.256 338 L C -0.477 176.611 176.870 0.364 0.000 1.026 338 L CA -0.935 54.046 54.840 0.235 0.000 0.828 338 L CB 2.115 44.300 42.059 0.210 0.000 1.406 338 L HN 0.996 nan 8.230 nan 0.000 0.413 339 S N -0.241 115.649 115.700 0.317 0.000 2.911 339 S HA 0.475 4.947 4.470 0.003 0.000 0.319 339 S C -0.661 173.921 174.600 -0.031 0.000 1.154 339 S CA -0.890 57.470 58.200 0.266 0.000 0.857 339 S CB 1.205 64.490 63.200 0.140 0.000 1.279 339 S HN 0.956 nan 8.310 nan 0.000 0.593 340 K N 0.290 120.377 120.400 -0.522 0.000 2.230 340 K HA 0.337 4.659 4.320 0.003 0.000 0.253 340 K C -0.636 175.847 176.600 -0.194 0.000 1.008 340 K CA -0.159 55.695 56.287 -0.721 0.000 0.910 340 K CB 0.235 32.286 32.500 -0.750 0.000 0.994 340 K HN 0.571 nan 8.250 nan 0.000 0.495 341 S N 0.241 115.883 115.700 -0.098 0.000 2.508 341 S HA 0.438 4.910 4.470 0.003 0.000 0.284 341 S C -0.059 174.534 174.600 -0.013 0.000 1.192 341 S CA -0.800 57.403 58.200 0.005 0.000 1.070 341 S CB 1.663 64.904 63.200 0.069 0.000 1.004 341 S HN 0.752 nan 8.310 nan 0.000 0.493 342 G N 0.806 109.615 108.800 0.016 0.000 2.552 342 G HA2 0.503 4.465 3.960 0.003 0.000 0.318 342 G HA3 0.503 4.465 3.960 0.003 0.000 0.318 342 G C -0.259 174.687 174.900 0.076 0.000 1.240 342 G CA -0.851 44.261 45.100 0.020 0.000 1.002 342 G HN 0.759 nan 8.290 nan 0.000 0.493 343 N N -0.773 117.982 118.700 0.091 0.000 2.621 343 N HA -0.167 4.575 4.740 0.003 0.000 0.269 343 N C -0.190 175.499 175.510 0.298 0.000 1.154 343 N CA 1.122 54.286 53.050 0.191 0.000 0.696 343 N CB -1.078 37.516 38.487 0.178 0.000 0.878 343 N HN 0.967 nan 8.380 nan 0.000 0.550 344 T N -1.123 113.587 114.554 0.260 0.000 2.908 344 T HA 0.826 5.178 4.350 0.003 0.000 0.290 344 T C -0.502 174.431 174.700 0.387 0.000 1.034 344 T CA -0.677 61.641 62.100 0.364 0.000 1.010 344 T CB 1.373 70.346 68.868 0.174 0.000 1.068 344 T HN 0.115 nan 8.240 nan 0.000 0.481 345 F N 0.469 120.516 119.950 0.162 0.000 2.588 345 F HA 0.614 5.143 4.527 0.003 0.000 0.310 345 F C 0.483 176.418 175.800 0.225 0.000 1.082 345 F CA -1.325 56.762 58.000 0.146 0.000 0.929 345 F CB 2.147 41.207 39.000 0.100 0.000 1.254 345 F HN 0.857 nan 8.300 nan 0.000 0.455 346 R N 1.060 121.750 120.500 0.317 0.000 2.577 346 R HA 0.663 5.004 4.340 0.003 0.000 0.269 346 R C -2.934 173.468 176.300 0.171 0.000 1.084 346 R CA -1.603 54.641 56.100 0.240 0.000 1.163 346 R CB 0.139 30.524 30.300 0.142 0.000 1.100 346 R HN 0.212 nan 8.270 nan 0.000 0.547 347 P HA 0.128 nan 4.420 nan 0.000 0.284 347 P C -1.215 176.081 177.300 -0.006 0.000 1.253 347 P CA -0.314 62.817 63.100 0.053 0.000 0.800 347 P CB 0.973 32.527 31.700 -0.243 0.000 0.961 348 E N 2.764 122.950 120.200 -0.022 0.000 2.079 348 E HA 0.216 4.568 4.350 0.003 0.000 0.252 348 E C -0.801 175.493 176.600 -0.510 0.000 0.992 348 E CA -0.461 55.832 56.400 -0.179 0.000 0.829 348 E CB -0.408 29.253 29.700 -0.065 0.000 1.158 348 E HN 0.072 nan 8.360 nan 0.000 0.435 349 V N 4.670 124.344 119.914 -0.400 0.000 2.811 349 V HA 0.168 4.290 4.120 0.003 0.000 0.302 349 V C 0.032 175.812 176.094 -0.523 0.000 1.063 349 V CA -0.009 62.062 62.300 -0.382 0.000 1.088 349 V CB 0.662 32.370 31.823 -0.191 0.000 0.982 349 V HN 0.598 nan 8.190 nan 0.000 0.485 350 H N 3.754 122.826 119.070 0.003 0.000 2.966 350 H HA 0.408 4.965 4.556 0.003 0.000 0.347 350 H C -1.163 174.172 175.328 0.011 0.000 1.048 350 H CA -0.908 55.148 56.048 0.013 0.000 1.295 350 H CB 1.861 31.636 29.762 0.021 0.000 1.744 350 H HN 0.465 nan 8.280 nan 0.000 0.513 351 L N 4.610 125.918 121.223 0.141 0.000 2.297 351 L HA 0.328 4.670 4.340 0.003 0.000 0.277 351 L C -0.795 176.149 176.870 0.124 0.000 1.040 351 L CA -0.284 54.621 54.840 0.108 0.000 0.867 351 L CB 0.065 42.175 42.059 0.087 0.000 1.244 351 L HN 0.443 nan 8.230 nan 0.000 0.433 352 L N 6.312 127.599 121.223 0.107 0.000 2.371 352 L HA 0.441 4.783 4.340 0.003 0.000 0.272 352 L C -1.870 175.017 176.870 0.028 0.000 1.124 352 L CA -1.777 53.101 54.840 0.064 0.000 0.816 352 L CB 0.341 42.422 42.059 0.037 0.000 1.129 352 L HN 0.411 nan 8.230 nan 0.000 0.448 353 P HA 0.233 nan 4.420 nan 0.000 0.274 353 P C -2.503 174.677 177.300 -0.200 0.000 1.260 353 P CA -1.053 62.002 63.100 -0.075 0.000 0.793 353 P CB -0.093 31.644 31.700 0.061 0.000 1.048 354 P HA 0.264 nan 4.420 nan 0.000 0.274 354 P C -2.390 174.803 177.300 -0.179 0.000 1.237 354 P CA -1.184 61.705 63.100 -0.351 0.000 0.793 354 P CB -0.965 30.387 31.700 -0.580 0.000 0.977 355 P HA 0.112 nan 4.420 nan 0.000 0.271 355 P C 0.616 177.880 177.300 -0.060 0.000 1.220 355 P CA 0.332 63.386 63.100 -0.077 0.000 0.768 355 P CB 0.287 31.946 31.700 -0.069 0.000 0.848 356 S N 1.905 117.587 115.700 -0.030 0.000 2.389 356 S HA -0.274 4.198 4.470 0.003 0.000 0.231 356 S C 1.672 176.265 174.600 -0.012 0.000 1.052 356 S CA 1.651 59.846 58.200 -0.009 0.000 1.053 356 S CB -0.560 62.642 63.200 0.002 0.000 0.886 356 S HN 0.670 nan 8.310 nan 0.000 0.456 357 E N 0.689 120.877 120.200 -0.020 0.000 2.160 357 E HA -0.200 4.152 4.350 0.003 0.000 0.195 357 E C 1.868 178.454 176.600 -0.024 0.000 0.991 357 E CA 1.082 57.471 56.400 -0.018 0.000 0.810 357 E CB -0.007 29.681 29.700 -0.020 0.000 0.742 357 E HN 0.607 nan 8.360 nan 0.000 0.466 358 E N -0.020 120.153 120.200 -0.044 0.000 2.158 358 E HA -0.132 4.220 4.350 0.003 0.000 0.191 358 E C 2.051 178.628 176.600 -0.038 0.000 0.982 358 E CA 0.239 56.606 56.400 -0.054 0.000 0.823 358 E CB 0.099 29.742 29.700 -0.095 0.000 0.766 358 E HN 0.272 nan 8.360 nan 0.000 0.468 359 L N 0.798 122.006 121.223 -0.026 0.000 2.201 359 L HA -0.100 4.242 4.340 0.003 0.000 0.212 359 L C 2.317 179.204 176.870 0.029 0.000 1.105 359 L CA 1.264 56.117 54.840 0.022 0.000 0.775 359 L CB -1.360 40.735 42.059 0.061 0.000 0.913 359 L HN 0.047 nan 8.230 nan 0.000 0.440 360 A N 0.781 123.609 122.820 0.014 0.000 1.841 360 A HA -0.172 4.150 4.320 0.003 0.000 0.214 360 A C 2.018 179.609 177.584 0.011 0.000 1.195 360 A CA 1.531 53.577 52.037 0.014 0.000 0.611 360 A CB -0.814 18.191 19.000 0.007 0.000 0.835 360 A HN 0.402 nan 8.150 nan 0.000 0.443 361 L N -1.161 120.063 121.223 0.002 0.000 2.447 361 L HA -0.025 4.317 4.340 0.003 0.000 0.225 361 L C 0.688 177.561 176.870 0.005 0.000 1.148 361 L CA 1.401 56.241 54.840 0.000 0.000 0.808 361 L CB -2.115 39.939 42.059 -0.008 0.000 0.928 361 L HN 0.497 nan 8.230 nan 0.000 0.448 362 N N -0.076 118.631 118.700 0.012 0.000 2.700 362 N HA -0.303 4.439 4.740 0.003 0.000 0.265 362 N C 0.797 176.318 175.510 0.018 0.000 0.975 362 N CA 0.985 54.050 53.050 0.024 0.000 0.800 362 N CB -0.602 37.904 38.487 0.032 0.000 0.908 362 N HN 0.818 nan 8.380 nan 0.000 0.551 363 E N 0.157 120.360 120.200 0.005 0.000 2.870 363 E HA 0.447 4.799 4.350 0.003 0.000 0.185 363 E C -0.543 176.053 176.600 -0.006 0.000 1.084 363 E CA 0.486 56.887 56.400 0.001 0.000 1.246 363 E CB 0.444 30.140 29.700 -0.006 0.000 1.382 363 E HN 0.354 nan 8.360 nan 0.000 0.492 364 L N 2.170 123.376 121.223 -0.030 0.000 2.457 364 L HA 0.414 4.755 4.340 0.003 0.000 0.266 364 L C -0.827 175.984 176.870 -0.099 0.000 0.979 364 L CA -1.217 53.590 54.840 -0.055 0.000 0.857 364 L CB 1.934 43.960 42.059 -0.055 0.000 1.213 364 L HN 0.113 nan 8.230 nan 0.000 0.418 365 V N -0.099 119.727 119.914 -0.146 0.000 2.732 365 V HA 0.550 4.672 4.120 0.003 0.000 0.297 365 V C 0.256 176.173 176.094 -0.296 0.000 1.060 365 V CA -0.149 62.002 62.300 -0.247 0.000 1.038 365 V CB 1.286 32.871 31.823 -0.397 0.000 1.003 365 V HN 0.690 nan 8.190 nan 0.000 0.481 366 T N 6.184 120.568 114.554 -0.283 0.000 2.772 366 T HA 0.563 4.914 4.350 0.003 0.000 0.288 366 T C -0.225 174.311 174.700 -0.274 0.000 0.994 366 T CA -0.266 61.685 62.100 -0.249 0.000 0.951 366 T CB 0.696 69.477 68.868 -0.144 0.000 0.933 366 T HN 0.616 nan 8.240 nan 0.000 0.447 367 L N 3.806 124.854 121.223 -0.291 0.000 2.260 367 L HA 0.394 4.735 4.340 0.003 0.000 0.289 367 L C 0.493 177.387 176.870 0.040 0.000 1.057 367 L CA -0.593 54.146 54.840 -0.167 0.000 0.811 367 L CB 0.657 42.630 42.059 -0.144 0.000 1.184 367 L HN 0.556 nan 8.230 nan 0.000 0.429 368 T N 1.906 116.526 114.554 0.110 0.000 2.795 368 T HA 0.251 4.603 4.350 0.003 0.000 0.282 368 T C -0.476 174.393 174.700 0.281 0.000 0.980 368 T CA -0.323 61.893 62.100 0.194 0.000 1.012 368 T CB 1.421 70.335 68.868 0.077 0.000 0.936 368 T HN 0.613 nan 8.240 nan 0.000 0.457 369 c N 5.321 124.140 118.600 0.364 0.000 2.379 369 c HA 0.833 5.405 4.570 0.003 0.000 0.323 369 c C -0.848 173.331 174.090 0.149 0.000 1.262 369 c CA -0.842 55.601 56.329 0.190 0.000 1.581 369 c CB -0.435 42.070 42.510 -0.009 0.000 2.221 369 c HN 0.848 nan 8.230 nan 0.000 0.497 370 L N 6.345 127.632 121.223 0.107 0.000 2.372 370 L HA 0.820 5.162 4.340 0.003 0.000 0.274 370 L C -0.226 176.684 176.870 0.067 0.000 0.988 370 L CA -0.074 54.834 54.840 0.113 0.000 0.833 370 L CB 1.335 43.477 42.059 0.139 0.000 1.236 370 L HN 0.865 nan 8.230 nan 0.000 0.410 371 A N 5.771 128.642 122.820 0.084 0.000 2.330 371 A HA 0.945 5.267 4.320 0.003 0.000 0.327 371 A C -0.595 177.164 177.584 0.292 0.000 1.155 371 A CA -0.648 51.435 52.037 0.078 0.000 0.803 371 A CB 1.052 20.039 19.000 -0.022 0.000 1.208 371 A HN 0.793 nan 8.150 nan 0.000 0.477 372 R N 1.065 121.716 120.500 0.252 0.000 2.692 372 R HA 0.523 4.864 4.340 0.003 0.000 0.269 372 R C 0.442 176.764 176.300 0.036 0.000 1.030 372 R CA 0.332 56.510 56.100 0.130 0.000 0.882 372 R CB 1.442 31.785 30.300 0.071 0.000 1.250 372 R HN 2.022 nan 8.270 nan 0.000 0.465 373 G N 1.830 110.507 108.800 -0.204 0.000 2.176 373 G HA2 -0.279 3.683 3.960 0.003 0.000 0.253 373 G HA3 -0.279 3.683 3.960 0.003 0.000 0.253 373 G C -0.149 174.700 174.900 -0.086 0.000 0.979 373 G CA 0.590 45.604 45.100 -0.143 0.000 0.641 373 G HN 0.527 nan 8.290 nan 0.000 0.530 374 F N 0.595 120.551 119.950 0.011 0.000 2.380 374 F HA 0.836 5.365 4.527 0.003 0.000 0.325 374 F C 1.217 177.126 175.800 0.183 0.000 1.136 374 F CA -0.287 57.719 58.000 0.009 0.000 1.171 374 F CB 0.811 39.553 39.000 -0.430 0.000 1.230 374 F HN 0.072 nan 8.300 nan 0.000 0.554 375 S N 0.614 116.590 115.700 0.460 0.000 2.339 375 S HA 0.258 4.729 4.470 0.003 0.000 0.189 375 S C -2.058 172.719 174.600 0.295 0.000 0.966 375 S CA -0.144 58.277 58.200 0.369 0.000 0.925 375 S CB -1.169 62.253 63.200 0.369 0.000 0.890 375 S HN 0.553 nan 8.310 nan 0.000 0.539 376 P HA 0.029 nan 4.420 nan 0.000 0.235 376 P C 0.321 177.652 177.300 0.051 0.000 1.080 376 P CA 0.379 63.546 63.100 0.111 0.000 1.096 376 P CB -0.161 31.588 31.700 0.081 0.000 1.085 377 K N 3.625 123.712 120.400 -0.522 0.000 2.159 377 K HA -0.282 4.040 4.320 0.003 0.000 0.217 377 K C 0.128 176.701 176.600 -0.045 0.000 1.048 377 K CA 1.660 57.493 56.287 -0.757 0.000 0.941 377 K CB -0.380 31.512 32.500 -1.014 0.000 0.738 377 K HN 0.454 nan 8.250 nan 0.000 0.469 378 D N 1.594 121.976 120.400 -0.030 0.000 2.502 378 D HA 0.004 4.646 4.640 0.003 0.000 0.249 378 D C -0.036 176.288 176.300 0.039 0.000 1.188 378 D CA 0.912 54.920 54.000 0.014 0.000 0.890 378 D CB 0.588 41.388 40.800 -0.001 0.000 1.140 378 D HN 0.207 nan 8.370 nan 0.000 0.505 379 V N -0.054 119.839 119.914 -0.035 0.000 3.120 379 V HA 0.598 4.719 4.120 0.003 0.000 0.303 379 V C -0.934 175.091 176.094 -0.114 0.000 1.238 379 V CA -1.142 61.068 62.300 -0.150 0.000 1.008 379 V CB 2.028 33.547 31.823 -0.506 0.000 1.064 379 V HN 0.301 nan 8.190 nan 0.000 0.434 380 L N 2.619 123.756 121.223 -0.144 0.000 2.330 380 L HA 0.948 5.289 4.340 0.003 0.000 0.271 380 L C -0.868 175.964 176.870 -0.065 0.000 1.013 380 L CA -1.042 53.759 54.840 -0.064 0.000 0.816 380 L CB 2.030 44.062 42.059 -0.045 0.000 1.287 380 L HN 0.575 nan 8.230 nan 0.000 0.435 381 V N 2.131 122.058 119.914 0.023 0.000 2.711 381 V HA 0.614 4.736 4.120 0.003 0.000 0.304 381 V C -0.602 175.530 176.094 0.063 0.000 1.097 381 V CA -0.733 61.561 62.300 -0.010 0.000 0.906 381 V CB 2.088 33.919 31.823 0.015 0.000 1.015 381 V HN 0.741 nan 8.190 nan 0.000 0.427 382 R N 2.206 122.654 120.500 -0.086 0.000 2.799 382 R HA 0.592 4.934 4.340 0.003 0.000 0.270 382 R C -1.956 174.135 176.300 -0.348 0.000 1.010 382 R CA -0.699 55.402 56.100 0.002 0.000 0.916 382 R CB 2.285 32.665 30.300 0.133 0.000 1.228 382 R HN 0.625 nan 8.270 nan 0.000 0.469 383 W N 0.574 121.768 121.300 -0.176 0.000 2.799 383 W HA 0.675 5.337 4.660 0.003 0.000 0.349 383 W C -0.631 175.905 176.519 0.027 0.000 1.100 383 W CA -0.526 56.741 57.345 -0.130 0.000 1.174 383 W CB 1.270 30.556 29.460 -0.290 0.000 1.427 383 W HN 0.229 nan 8.180 nan 0.000 0.547 384 L N 1.277 122.675 121.223 0.293 0.000 2.422 384 L HA 0.361 4.703 4.340 0.003 0.000 0.264 384 L C -0.577 176.359 176.870 0.109 0.000 0.984 384 L CA -0.810 54.127 54.840 0.162 0.000 0.819 384 L CB 2.366 44.456 42.059 0.051 0.000 1.330 384 L HN 0.366 nan 8.230 nan 0.000 0.410 385 Q N 1.727 121.505 119.800 -0.036 0.000 2.431 385 Q HA 0.499 4.841 4.340 0.003 0.000 0.249 385 Q C 0.769 176.596 176.000 -0.288 0.000 1.025 385 Q CA 0.607 56.176 55.803 -0.389 0.000 0.835 385 Q CB 1.052 29.654 28.738 -0.227 0.000 1.207 385 Q HN 0.817 nan 8.270 nan 0.000 0.490 386 G N 2.543 111.150 108.800 -0.321 0.000 3.181 386 G HA2 -0.433 3.529 3.960 0.003 0.000 0.322 386 G HA3 -0.433 3.529 3.960 0.003 0.000 0.322 386 G C 0.663 175.507 174.900 -0.093 0.000 1.246 386 G CA 0.796 45.791 45.100 -0.176 0.000 0.989 386 G HN 1.035 nan 8.290 nan 0.000 0.607 387 S N -0.113 115.543 115.700 -0.072 0.000 2.666 387 S HA 0.514 4.986 4.470 0.003 0.000 0.239 387 S C 0.435 175.017 174.600 -0.029 0.000 1.031 387 S CA 1.083 59.256 58.200 -0.045 0.000 1.015 387 S CB 0.857 64.033 63.200 -0.039 0.000 0.981 387 S HN 1.061 nan 8.310 nan 0.000 0.547 388 Q N 2.227 122.012 119.800 -0.025 0.000 2.325 388 Q HA 0.399 4.741 4.340 0.003 0.000 0.262 388 Q C -0.626 175.398 176.000 0.040 0.000 0.968 388 Q CA -0.376 55.429 55.803 0.003 0.000 0.877 388 Q CB 1.150 29.890 28.738 0.003 0.000 1.253 388 Q HN 0.457 nan 8.270 nan 0.000 0.448 389 E N 4.380 124.613 120.200 0.055 0.000 2.351 389 E HA 0.101 4.453 4.350 0.003 0.000 0.266 389 E C -0.897 175.795 176.600 0.153 0.000 1.031 389 E CA -0.185 56.280 56.400 0.108 0.000 0.911 389 E CB 0.486 30.238 29.700 0.086 0.000 0.986 389 E HN 0.637 nan 8.360 nan 0.000 0.446 390 L N 6.485 127.855 121.223 0.245 0.000 2.371 390 L HA 0.337 4.679 4.340 0.003 0.000 0.272 390 L C -1.958 175.095 176.870 0.305 0.000 1.124 390 L CA -2.199 52.802 54.840 0.269 0.000 0.816 390 L CB 0.481 42.751 42.059 0.350 0.000 1.129 390 L HN 0.489 nan 8.230 nan 0.000 0.448 391 P HA 0.038 nan 4.420 nan 0.000 0.269 391 P C 0.152 177.389 177.300 -0.105 0.000 1.209 391 P CA -0.378 62.755 63.100 0.054 0.000 0.776 391 P CB 0.469 32.170 31.700 0.002 0.000 0.876 392 R N 2.830 123.186 120.500 -0.240 0.000 2.120 392 R HA -0.131 4.210 4.340 0.003 0.000 0.234 392 R C 0.945 176.843 176.300 -0.671 0.000 1.123 392 R CA 1.284 56.943 56.100 -0.734 0.000 0.975 392 R CB -0.815 29.286 30.300 -0.332 0.000 0.866 392 R HN 0.375 nan 8.270 nan 0.000 0.446 393 E N 1.652 121.658 120.200 -0.323 0.000 2.333 393 E HA -0.153 4.199 4.350 0.003 0.000 0.200 393 E C 0.823 177.288 176.600 -0.225 0.000 1.010 393 E CA 1.118 57.383 56.400 -0.225 0.000 0.841 393 E CB -0.037 29.587 29.700 -0.127 0.000 0.757 393 E HN 0.563 nan 8.360 nan 0.000 0.508 394 K N -0.085 120.158 120.400 -0.262 0.000 2.437 394 K HA 0.109 4.431 4.320 0.003 0.000 0.205 394 K C -0.251 176.292 176.600 -0.095 0.000 1.026 394 K CA -0.140 56.068 56.287 -0.132 0.000 1.153 394 K CB 0.317 32.811 32.500 -0.010 0.000 0.863 394 K HN 0.108 nan 8.250 nan 0.000 0.502 395 Y N -2.524 117.687 120.300 -0.149 0.000 2.689 395 Y HA 0.565 5.116 4.550 0.003 0.000 0.333 395 Y C -1.717 174.076 175.900 -0.179 0.000 1.208 395 Y CA -2.042 55.911 58.100 -0.245 0.000 1.055 395 Y CB 0.737 38.913 38.460 -0.474 0.000 1.304 395 Y HN -0.219 nan 8.280 nan 0.000 0.455 396 L N 1.503 122.764 121.223 0.062 0.000 2.333 396 L HA 0.840 5.182 4.340 0.003 0.000 0.280 396 L C -1.043 175.827 176.870 -0.001 0.000 1.004 396 L CA -0.059 54.715 54.840 -0.110 0.000 0.820 396 L CB 2.027 43.873 42.059 -0.355 0.000 1.247 396 L HN 0.846 nan 8.230 nan 0.000 0.416 397 T N 4.904 119.448 114.554 -0.016 0.000 2.847 397 T HA 0.361 4.713 4.350 0.003 0.000 0.291 397 T C -0.426 174.290 174.700 0.025 0.000 0.998 397 T CA -0.329 61.871 62.100 0.166 0.000 0.967 397 T CB 0.553 69.599 68.868 0.296 0.000 0.954 397 T HN 0.437 nan 8.240 nan 0.000 0.441 398 W N 1.682 123.061 121.300 0.133 0.000 1.975 398 W HA 0.521 5.182 4.660 0.002 0.000 0.359 398 W C 0.787 177.372 176.519 0.109 0.000 1.363 398 W CA -0.850 56.558 57.345 0.104 0.000 1.376 398 W CB 0.439 29.956 29.460 0.096 0.000 1.231 398 W HN 0.586 nan 8.180 nan 0.000 0.641 399 A N 1.184 124.202 122.820 0.330 0.000 2.331 399 A HA 0.241 4.563 4.320 0.003 0.000 0.283 399 A C 0.127 177.870 177.584 0.265 0.000 1.142 399 A CA -0.298 51.879 52.037 0.233 0.000 0.812 399 A CB 0.624 19.730 19.000 0.178 0.000 1.074 399 A HN 0.419 nan 8.150 nan 0.000 0.497 400 S N 2.526 118.379 115.700 0.255 0.000 2.571 400 S HA 0.140 4.612 4.470 0.003 0.000 0.297 400 S C 0.258 175.066 174.600 0.346 0.000 1.234 400 S CA -0.087 58.313 58.200 0.333 0.000 1.120 400 S CB -0.364 63.039 63.200 0.339 0.000 0.923 400 S HN 0.623 nan 8.310 nan 0.000 0.504 401 R N 3.034 123.716 120.500 0.303 0.000 2.828 401 R HA 0.354 4.696 4.340 0.003 0.000 0.264 401 R C -0.087 176.264 176.300 0.085 0.000 1.022 401 R CA -0.740 55.489 56.100 0.216 0.000 1.021 401 R CB 0.936 31.295 30.300 0.099 0.000 1.163 401 R HN 0.791 nan 8.270 nan 0.000 0.494 402 Q N 1.670 121.348 119.800 -0.202 0.000 2.243 402 Q HA 0.146 4.488 4.340 0.003 0.000 0.252 402 Q C -0.541 175.220 176.000 -0.398 0.000 0.909 402 Q CA -0.272 55.091 55.803 -0.734 0.000 0.922 402 Q CB 1.009 29.255 28.738 -0.819 0.000 1.215 402 Q HN 0.505 nan 8.270 nan 0.000 0.427 403 E N 3.506 123.462 120.200 -0.407 0.000 2.330 403 E HA 0.490 4.842 4.350 0.003 0.000 0.256 403 E C -2.340 174.128 176.600 -0.219 0.000 1.146 403 E CA -2.184 54.065 56.400 -0.250 0.000 0.945 403 E CB 0.074 29.644 29.700 -0.217 0.000 1.182 403 E HN 0.442 nan 8.360 nan 0.000 0.480 404 P HA 0.233 nan 4.420 nan 0.000 0.293 404 P C -1.216 176.009 177.300 -0.124 0.000 1.300 404 P CA -0.282 62.741 63.100 -0.128 0.000 0.792 404 P CB 1.248 32.891 31.700 -0.095 0.000 0.925 405 S N 1.927 117.553 115.700 -0.123 0.000 2.558 405 S HA 0.233 4.704 4.470 0.003 0.000 0.277 405 S C -1.009 173.534 174.600 -0.095 0.000 1.143 405 S CA -0.600 57.534 58.200 -0.111 0.000 0.865 405 S CB 0.894 64.011 63.200 -0.139 0.000 1.102 405 S HN 0.183 nan 8.310 nan 0.000 0.454 406 Q N 2.013 121.768 119.800 -0.074 0.000 2.412 406 Q HA 0.520 4.862 4.340 0.003 0.000 0.298 406 Q C 0.821 176.787 176.000 -0.056 0.000 0.938 406 Q CA 0.559 56.327 55.803 -0.058 0.000 0.968 406 Q CB 0.622 29.334 28.738 -0.043 0.000 1.187 406 Q HN 0.818 nan 8.270 nan 0.000 0.421 407 G N -0.883 107.872 108.800 -0.075 0.000 2.927 407 G HA2 -0.007 3.955 3.960 0.003 0.000 0.111 407 G HA3 -0.007 3.955 3.960 0.003 0.000 0.111 407 G C -0.743 174.095 174.900 -0.103 0.000 1.198 407 G CA -0.223 44.836 45.100 -0.069 0.000 1.382 407 G HN 0.212 nan 8.290 nan 0.000 0.663 408 T N 1.387 115.862 114.554 -0.132 0.000 2.609 408 T HA 0.303 4.655 4.350 0.003 0.000 0.257 408 T C 0.306 174.847 174.700 -0.266 0.000 1.032 408 T CA 0.815 62.773 62.100 -0.236 0.000 1.244 408 T CB -0.399 68.223 68.868 -0.409 0.000 1.003 408 T HN 0.521 nan 8.240 nan 0.000 0.507 409 T N 5.306 119.740 114.554 -0.201 0.000 2.761 409 T HA 0.408 4.760 4.350 0.003 0.000 0.287 409 T C 0.892 175.451 174.700 -0.234 0.000 0.931 409 T CA -0.236 61.743 62.100 -0.202 0.000 1.164 409 T CB -0.080 68.738 68.868 -0.083 0.000 0.876 409 T HN 0.977 nan 8.240 nan 0.000 0.534 410 T N 0.758 115.097 114.554 -0.358 0.000 2.906 410 T HA 0.780 5.132 4.350 0.003 0.000 0.295 410 T C -0.851 173.522 174.700 -0.545 0.000 1.061 410 T CA -0.887 61.018 62.100 -0.325 0.000 1.000 410 T CB 1.122 69.786 68.868 -0.340 0.000 1.103 410 T HN 0.211 nan 8.240 nan 0.000 0.486 411 F N 0.454 120.030 119.950 -0.622 0.000 2.556 411 F HA 0.841 5.369 4.527 0.002 0.000 0.327 411 F C 0.450 175.684 175.800 -0.942 0.000 1.059 411 F CA -0.981 56.618 58.000 -0.668 0.000 0.953 411 F CB 2.048 40.735 39.000 -0.520 0.000 1.227 411 F HN 1.030 nan 8.300 nan 0.000 0.478 412 A N 1.025 123.726 122.820 -0.199 0.000 2.449 412 A HA 0.875 5.197 4.320 0.003 0.000 0.302 412 A C -1.798 175.947 177.584 0.269 0.000 1.048 412 A CA -0.701 51.349 52.037 0.021 0.000 0.708 412 A CB 1.529 20.515 19.000 -0.024 0.000 1.274 412 A HN 0.524 nan 8.150 nan 0.000 0.410 413 V N 1.361 121.492 119.914 0.363 0.000 2.709 413 V HA 0.770 4.892 4.120 0.003 0.000 0.308 413 V C 0.168 176.395 176.094 0.222 0.000 1.062 413 V CA -0.252 62.228 62.300 0.301 0.000 0.901 413 V CB 1.938 33.937 31.823 0.294 0.000 1.003 413 V HN 1.198 nan 8.190 nan 0.000 0.425 414 T N 0.055 114.751 114.554 0.237 0.000 2.942 414 T HA 0.865 5.217 4.350 0.003 0.000 0.289 414 T C -0.412 174.577 174.700 0.481 0.000 1.044 414 T CA -0.865 61.365 62.100 0.218 0.000 1.023 414 T CB 1.992 70.838 68.868 -0.037 0.000 1.123 414 T HN 0.829 nan 8.240 nan 0.000 0.512 415 S N 0.191 116.195 115.700 0.506 0.000 2.537 415 S HA 0.619 5.090 4.470 0.003 0.000 0.271 415 S C -1.932 173.024 174.600 0.594 0.000 1.148 415 S CA -0.867 57.735 58.200 0.671 0.000 0.868 415 S CB 0.967 64.550 63.200 0.639 0.000 1.115 415 S HN 0.700 nan 8.310 nan 0.000 0.461 416 I N 3.744 124.583 120.570 0.448 0.000 2.433 416 I HA 0.579 4.750 4.170 0.003 0.000 0.292 416 I C -1.033 174.927 176.117 -0.262 0.000 1.001 416 I CA -0.749 60.643 61.300 0.153 0.000 1.119 416 I CB 1.511 39.674 38.000 0.273 0.000 1.289 416 I HN 0.648 nan 8.210 nan 0.000 0.438 417 L N 7.491 128.374 121.223 -0.565 0.000 2.372 417 L HA 0.497 4.839 4.340 0.003 0.000 0.273 417 L C -0.442 176.160 176.870 -0.445 0.000 0.989 417 L CA -0.308 54.071 54.840 -0.767 0.000 0.841 417 L CB 0.981 42.104 42.059 -1.561 0.000 1.225 417 L HN 0.467 nan 8.230 nan 0.000 0.414 418 R N 4.054 124.383 120.500 -0.286 0.000 2.221 418 R HA 0.625 4.967 4.340 0.003 0.000 0.327 418 R C -1.014 175.163 176.300 -0.204 0.000 1.033 418 R CA -0.587 55.382 56.100 -0.219 0.000 0.887 418 R CB 1.928 32.146 30.300 -0.137 0.000 1.057 418 R HN 0.504 nan 8.270 nan 0.000 0.455 419 V N 1.906 121.675 119.914 -0.243 0.000 2.960 419 V HA 0.560 4.682 4.120 0.003 0.000 0.315 419 V C -0.386 175.659 176.094 -0.082 0.000 1.087 419 V CA -0.811 61.380 62.300 -0.182 0.000 0.982 419 V CB 2.050 33.629 31.823 -0.406 0.000 1.039 419 V HN 0.942 nan 8.190 nan 0.000 0.437 420 A N 3.757 126.586 122.820 0.015 0.000 2.546 420 A HA 0.486 4.808 4.320 0.003 0.000 0.243 420 A C 1.522 179.157 177.584 0.083 0.000 1.063 420 A CA 0.659 52.726 52.037 0.050 0.000 0.757 420 A CB 0.162 19.213 19.000 0.084 0.000 0.991 420 A HN 1.806 nan 8.150 nan 0.000 0.503 421 A N 2.682 125.541 122.820 0.065 0.000 1.903 421 A HA -0.222 4.100 4.320 0.003 0.000 0.219 421 A C 1.799 179.478 177.584 0.158 0.000 1.191 421 A CA 2.163 54.261 52.037 0.102 0.000 0.638 421 A CB -0.717 18.322 19.000 0.066 0.000 0.823 421 A HN 0.943 nan 8.150 nan 0.000 0.451 422 E N -0.162 120.109 120.200 0.118 0.000 2.007 422 E HA -0.257 4.095 4.350 0.003 0.000 0.203 422 E C 1.686 178.374 176.600 0.146 0.000 1.020 422 E CA 1.507 57.972 56.400 0.109 0.000 0.845 422 E CB -0.468 29.281 29.700 0.081 0.000 0.779 422 E HN 0.611 nan 8.360 nan 0.000 0.466 423 D N 0.026 120.528 120.400 0.171 0.000 2.263 423 D HA -0.235 4.406 4.640 0.003 0.000 0.193 423 D C 1.314 177.799 176.300 0.307 0.000 1.013 423 D CA 1.189 55.329 54.000 0.233 0.000 0.892 423 D CB -0.333 40.659 40.800 0.320 0.000 0.909 423 D HN 0.397 nan 8.370 nan 0.000 0.449 424 W N 1.307 122.684 121.300 0.129 0.000 2.407 424 W HA -0.110 4.552 4.660 0.003 0.000 0.305 424 W C 1.681 178.256 176.519 0.093 0.000 1.196 424 W CA 0.925 58.339 57.345 0.114 0.000 1.311 424 W CB -0.064 29.401 29.460 0.009 0.000 1.135 424 W HN -0.027 nan 8.180 nan 0.000 0.514 425 K N 0.469 120.914 120.400 0.076 0.000 2.155 425 K HA -0.176 4.146 4.320 0.003 0.000 0.203 425 K C 2.133 178.696 176.600 -0.062 0.000 1.052 425 K CA 1.133 57.399 56.287 -0.036 0.000 0.948 425 K CB -0.354 32.190 32.500 0.073 0.000 0.728 425 K HN 0.021 nan 8.250 nan 0.000 0.448 426 K N -0.133 120.266 120.400 -0.002 0.000 2.015 426 K HA -0.234 4.088 4.320 0.003 0.000 0.216 426 K C 1.376 177.943 176.600 -0.054 0.000 1.052 426 K CA 2.220 58.504 56.287 -0.004 0.000 0.937 426 K CB -0.017 32.505 32.500 0.036 0.000 0.719 426 K HN 0.340 nan 8.250 nan 0.000 0.446 427 G N 0.535 109.283 108.800 -0.088 0.000 3.505 427 G HA2 -0.178 3.784 3.960 0.003 0.000 0.210 427 G HA3 -0.178 3.784 3.960 0.003 0.000 0.210 427 G C -0.942 173.890 174.900 -0.114 0.000 1.047 427 G CA 0.076 45.093 45.100 -0.138 0.000 0.884 427 G HN 0.573 nan 8.290 nan 0.000 0.434 428 D N 2.544 122.916 120.400 -0.046 0.000 2.506 428 D HA 0.407 5.049 4.640 0.003 0.000 0.234 428 D C 0.997 177.268 176.300 -0.049 0.000 1.143 428 D CA 0.721 54.683 54.000 -0.064 0.000 0.871 428 D CB 0.572 41.322 40.800 -0.084 0.000 1.190 428 D HN 0.503 nan 8.370 nan 0.000 0.459 429 T N -1.320 113.171 114.554 -0.106 0.000 2.816 429 T HA 0.564 4.916 4.350 0.003 0.000 0.282 429 T C -0.412 174.137 174.700 -0.253 0.000 0.993 429 T CA -0.755 61.341 62.100 -0.007 0.000 0.994 429 T CB 0.354 69.227 68.868 0.008 0.000 1.025 429 T HN 0.321 nan 8.240 nan 0.000 0.529 430 F N -0.350 119.728 119.950 0.215 0.000 2.588 430 F HA 0.673 5.201 4.527 0.003 0.000 0.314 430 F C 0.198 176.110 175.800 0.187 0.000 1.069 430 F CA -0.784 57.366 58.000 0.250 0.000 0.931 430 F CB 2.754 41.973 39.000 0.365 0.000 1.260 430 F HN 0.709 nan 8.300 nan 0.000 0.465 431 S N 0.322 116.185 115.700 0.271 0.000 2.546 431 S HA 0.484 4.956 4.470 0.003 0.000 0.274 431 S C -1.659 172.841 174.600 -0.167 0.000 1.121 431 S CA -0.714 57.527 58.200 0.068 0.000 0.887 431 S CB 1.975 65.183 63.200 0.014 0.000 1.094 431 S HN 0.780 nan 8.310 nan 0.000 0.474 432 c N 3.932 122.328 118.600 -0.339 0.000 2.303 432 c HA 0.757 5.329 4.570 0.003 0.000 0.326 432 c C -0.268 173.599 174.090 -0.372 0.000 1.285 432 c CA -0.545 55.372 56.329 -0.686 0.000 1.675 432 c CB -0.538 41.563 42.510 -0.681 0.000 2.289 432 c HN 0.946 nan 8.230 nan 0.000 0.512 433 M N 6.917 126.306 119.600 -0.351 0.000 2.085 433 M HA 0.530 5.012 4.480 0.003 0.000 0.309 433 M C -1.319 174.937 176.300 -0.074 0.000 0.947 433 M CA -0.281 54.949 55.300 -0.116 0.000 0.918 433 M CB 1.052 33.640 32.600 -0.020 0.000 1.504 433 M HN 0.530 nan 8.290 nan 0.000 0.420 434 V N 3.836 123.702 119.914 -0.080 0.000 2.532 434 V HA 0.803 4.925 4.120 0.003 0.000 0.295 434 V C 0.550 176.511 176.094 -0.221 0.000 1.041 434 V CA -0.607 61.599 62.300 -0.156 0.000 0.926 434 V CB 1.672 33.359 31.823 -0.226 0.000 0.992 434 V HN 0.938 nan 8.190 nan 0.000 0.457 435 G N 1.498 110.059 108.800 -0.399 0.000 2.454 435 G HA2 0.690 4.652 3.960 0.003 0.000 0.329 435 G HA3 0.690 4.652 3.960 0.003 0.000 0.329 435 G C -1.497 173.159 174.900 -0.407 0.000 1.177 435 G CA -0.291 44.304 45.100 -0.841 0.000 0.951 435 G HN 0.844 nan 8.290 nan 0.000 0.485 436 H N -0.874 117.896 119.070 -0.499 0.000 2.984 436 H HA 0.226 4.783 4.556 0.003 0.000 0.298 436 H C 0.535 175.757 175.328 -0.178 0.000 1.378 436 H CA -0.493 55.381 56.048 -0.290 0.000 1.241 436 H CB 1.276 30.884 29.762 -0.257 0.000 1.894 436 H HN 0.453 nan 8.280 nan 0.000 0.511 437 E N 1.876 121.703 120.200 -0.622 0.000 2.107 437 E HA 0.041 4.393 4.350 0.003 0.000 0.191 437 E C 1.623 178.081 176.600 -0.237 0.000 0.982 437 E CA 1.366 57.551 56.400 -0.358 0.000 0.809 437 E CB 0.084 29.595 29.700 -0.316 0.000 0.756 437 E HN 0.531 nan 8.360 nan 0.000 0.459 438 A N 0.565 123.231 122.820 -0.256 0.000 2.206 438 A HA 0.071 4.393 4.320 0.003 0.000 0.211 438 A C 0.785 178.428 177.584 0.098 0.000 1.158 438 A CA 0.174 52.238 52.037 0.046 0.000 0.761 438 A CB -0.347 18.808 19.000 0.258 0.000 0.801 438 A HN 0.084 nan 8.150 nan 0.000 0.473 439 L N -0.731 120.544 121.223 0.087 0.000 2.453 439 L HA 0.187 4.529 4.340 0.003 0.000 0.261 439 L C -1.339 175.545 176.870 0.023 0.000 1.179 439 L CA -1.723 53.150 54.840 0.054 0.000 0.813 439 L CB 0.617 42.691 42.059 0.025 0.000 1.110 439 L HN 0.051 nan 8.230 nan 0.000 0.466 440 P HA -0.057 nan 4.420 nan 0.000 0.212 440 P C 0.726 178.048 177.300 0.037 0.000 1.179 440 P CA 0.843 63.956 63.100 0.022 0.000 0.898 440 P CB 0.212 31.925 31.700 0.022 0.000 0.775 441 L N -1.167 120.091 121.223 0.059 0.000 2.737 441 L HA 0.384 4.726 4.340 0.003 0.000 0.236 441 L C 1.232 178.201 176.870 0.164 0.000 1.219 441 L CA 0.265 55.161 54.840 0.094 0.000 1.021 441 L CB -1.538 40.574 42.059 0.089 0.000 1.291 441 L HN 0.045 nan 8.230 nan 0.000 0.470 442 A N -1.847 121.023 122.820 0.084 0.000 3.790 442 A HA -0.305 4.017 4.320 0.003 0.000 0.269 442 A C 0.404 177.864 177.584 -0.208 0.000 1.009 442 A CA 1.757 53.781 52.037 -0.022 0.000 1.029 442 A CB -2.163 16.858 19.000 0.034 0.000 1.060 442 A HN 0.286 nan 8.150 nan 0.000 0.818 443 F N -0.969 118.978 119.950 -0.006 0.000 2.588 443 F HA 0.562 5.091 4.527 0.003 0.000 0.314 443 F C 0.324 176.105 175.800 -0.032 0.000 1.134 443 F CA 0.239 58.224 58.000 -0.025 0.000 0.961 443 F CB 2.229 41.212 39.000 -0.028 0.000 1.239 443 F HN 0.070 nan 8.300 nan 0.000 0.448 444 T N 1.547 116.170 114.554 0.114 0.000 2.950 444 T HA 0.603 4.954 4.350 0.003 0.000 0.288 444 T C -1.262 173.459 174.700 0.034 0.000 1.035 444 T CA -0.917 61.212 62.100 0.047 0.000 1.028 444 T CB 2.127 70.988 68.868 -0.011 0.000 1.109 444 T HN 0.598 nan 8.240 nan 0.000 0.514 445 Q N 1.076 120.879 119.800 0.005 0.000 2.269 445 Q HA 0.345 4.686 4.340 0.003 0.000 0.263 445 Q C -1.604 174.382 176.000 -0.023 0.000 0.983 445 Q CA -0.847 54.944 55.803 -0.021 0.000 0.777 445 Q CB 0.954 29.684 28.738 -0.012 0.000 1.273 445 Q HN 0.266 nan 8.270 nan 0.000 0.440 446 K N 2.683 123.056 120.400 -0.045 0.000 2.185 446 K HA 0.534 4.856 4.320 0.003 0.000 0.269 446 K C -0.955 175.650 176.600 0.010 0.000 0.987 446 K CA -0.429 55.851 56.287 -0.012 0.000 0.865 446 K CB 2.011 34.503 32.500 -0.014 0.000 1.090 446 K HN 0.657 nan 8.250 nan 0.000 0.450 447 T N 2.690 117.273 114.554 0.048 0.000 2.863 447 T HA 0.625 4.977 4.350 0.003 0.000 0.285 447 T C -0.278 174.499 174.700 0.128 0.000 1.009 447 T CA -0.649 61.503 62.100 0.087 0.000 0.989 447 T CB 1.491 70.395 68.868 0.060 0.000 1.004 447 T HN 0.516 nan 8.240 nan 0.000 0.455 448 I N 2.334 123.029 120.570 0.210 0.000 2.894 448 I HA 0.565 4.736 4.170 0.003 0.000 0.302 448 I C -1.620 174.697 176.117 0.334 0.000 1.188 448 I CA -0.581 60.877 61.300 0.264 0.000 1.014 448 I CB 2.232 40.425 38.000 0.321 0.000 1.242 448 I HN 0.850 nan 8.210 nan 0.000 0.430 449 D N 4.279 124.790 120.400 0.186 0.000 3.009 449 D HA 0.349 4.990 4.640 0.003 0.000 0.318 449 D C -0.757 175.237 176.300 -0.509 0.000 1.273 449 D CA -0.714 53.170 54.000 -0.193 0.000 1.001 449 D CB 0.423 41.133 40.800 -0.150 0.000 1.411 449 D HN 0.578 nan 8.370 nan 0.000 0.577 450 R N 0.000 120.035 120.500 -0.775 0.000 2.786 450 R HA 0.000 4.342 4.340 0.003 0.000 0.208 450 R CA 0.000 55.767 56.100 -0.555 0.000 0.921 450 R CB 0.000 29.960 30.300 -0.566 0.000 0.687 450 R HN 0.000 nan 8.270 nan 0.000 0.535