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 3bob_1_A DATA FIRST_RESID 224 DATA SEQUENCE ISPAQIAEAL QGRGWDAEIV TDASMAGQLV DVRPEGILKC VDGRGSDNTR DATA SEQUENCE MGGPKMPGGI YAIAHNRGVT SIEGLKQITK EVASKGHLPS VHGDHSSDML DATA SEQUENCE GCGFFKLWVT GRFDDMGYPR PQFDADQGAN AVKDAGGIIE MHHGSHTEKV DATA SEQUENCE VYINLLANKT LEPNENDQRF IVDGWAADKF GLDVPKFLIA AAATVEMLGG DATA SEQUENCE PKNAKIVVP 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 224 I HA 0.000 nan 4.170 nan 0.000 0.288 224 I C 0.000 176.130 176.117 0.021 0.000 1.063 224 I CA 0.000 61.311 61.300 0.018 0.000 1.566 224 I CB 0.000 38.011 38.000 0.019 0.000 1.214 225 S N 6.208 121.919 115.700 0.018 0.000 2.645 225 S HA 0.546 5.003 4.470 -0.020 0.000 0.266 225 S C -2.142 172.471 174.600 0.022 0.000 1.258 225 S CA -0.868 57.344 58.200 0.020 0.000 0.990 225 S CB 1.306 64.516 63.200 0.016 0.000 0.967 225 S HN 0.510 nan 8.310 nan 0.000 0.556 226 P HA -0.035 nan 4.420 nan 0.000 0.216 226 P C 1.526 178.838 177.300 0.019 0.000 1.150 226 P CA 1.934 65.051 63.100 0.029 0.000 0.837 226 P CB -0.259 31.463 31.700 0.036 0.000 0.786 227 A N -0.493 122.337 122.820 0.017 0.000 1.930 227 A HA -0.236 4.072 4.320 -0.020 0.000 0.217 227 A C 2.234 179.821 177.584 0.005 0.000 1.175 227 A CA 1.456 53.501 52.037 0.013 0.000 0.627 227 A CB -1.229 17.779 19.000 0.013 0.000 0.815 227 A HN 0.189 nan 8.150 nan 0.000 0.443 228 Q N -0.634 119.169 119.800 0.004 0.000 2.167 228 Q HA -0.056 4.272 4.340 -0.020 0.000 0.202 228 Q C 1.943 177.935 176.000 -0.014 0.000 0.970 228 Q CA 1.272 57.073 55.803 -0.002 0.000 0.855 228 Q CB -0.250 28.489 28.738 0.002 0.000 0.911 228 Q HN 0.751 nan 8.270 nan 0.000 0.438 229 I N 0.332 120.893 120.570 -0.014 0.000 2.202 229 I HA -0.256 3.902 4.170 -0.020 0.000 0.242 229 I C 2.404 178.483 176.117 -0.063 0.000 1.091 229 I CA 0.906 62.182 61.300 -0.039 0.000 1.368 229 I CB -0.381 37.606 38.000 -0.022 0.000 1.058 229 I HN 0.150 nan 8.210 nan 0.000 0.410 230 A N 0.318 123.120 122.820 -0.031 0.000 1.908 230 A HA -0.288 4.020 4.320 -0.020 0.000 0.218 230 A C 2.314 179.883 177.584 -0.024 0.000 1.181 230 A CA 2.072 54.095 52.037 -0.024 0.000 0.627 230 A CB -0.705 18.299 19.000 0.007 0.000 0.818 230 A HN 0.515 nan 8.150 nan 0.000 0.445 231 E N -0.160 120.030 120.200 -0.016 0.000 2.077 231 E HA -0.145 4.192 4.350 -0.020 0.000 0.193 231 E C 2.148 178.733 176.600 -0.025 0.000 0.989 231 E CA 1.108 57.502 56.400 -0.010 0.000 0.800 231 E CB -0.277 29.421 29.700 -0.004 0.000 0.746 231 E HN 0.534 nan 8.360 nan 0.000 0.452 232 A N 1.010 123.801 122.820 -0.050 0.000 1.902 232 A HA -0.154 4.154 4.320 -0.020 0.000 0.217 232 A C 2.210 179.721 177.584 -0.122 0.000 1.181 232 A CA 1.244 53.238 52.037 -0.071 0.000 0.623 232 A CB -0.624 18.328 19.000 -0.080 0.000 0.818 232 A HN 0.313 nan 8.150 nan 0.000 0.443 233 L N -1.131 119.973 121.223 -0.198 0.000 2.056 233 L HA -0.218 4.110 4.340 -0.020 0.000 0.207 233 L C 2.841 179.682 176.870 -0.047 0.000 1.078 233 L CA 1.422 56.050 54.840 -0.353 0.000 0.749 233 L CB -0.624 41.129 42.059 -0.509 0.000 0.901 233 L HN 0.458 nan 8.230 nan 0.000 0.433 234 Q N -0.060 119.753 119.800 0.023 0.000 2.124 234 Q HA -0.141 4.187 4.340 -0.020 0.000 0.202 234 Q C 2.270 178.319 176.000 0.082 0.000 0.977 234 Q CA 1.374 57.231 55.803 0.090 0.000 0.850 234 Q CB -0.394 28.379 28.738 0.058 0.000 0.901 234 Q HN 0.596 nan 8.270 nan 0.000 0.429 235 G N 0.600 109.425 108.800 0.042 0.000 2.498 235 G HA2 -0.216 3.732 3.960 -0.020 0.000 0.219 235 G HA3 -0.216 3.732 3.960 -0.020 0.000 0.219 235 G C 1.175 176.115 174.900 0.067 0.000 1.119 235 G CA 0.167 45.291 45.100 0.041 0.000 0.766 235 G HN 0.193 nan 8.290 nan 0.000 0.552 236 R N -0.489 120.076 120.500 0.108 0.000 2.427 236 R HA 0.301 4.629 4.340 -0.020 0.000 0.262 236 R C 1.460 177.925 176.300 0.276 0.000 0.943 236 R CA 0.380 56.588 56.100 0.180 0.000 1.081 236 R CB 0.446 30.862 30.300 0.194 0.000 1.166 236 R HN 0.283 nan 8.270 nan 0.000 0.534 237 G N 0.348 109.280 108.800 0.220 0.000 2.141 237 G HA2 -0.223 3.725 3.960 -0.020 0.000 0.242 237 G HA3 -0.223 3.725 3.960 -0.020 0.000 0.242 237 G C -0.400 174.607 174.900 0.177 0.000 0.982 237 G CA -0.325 44.869 45.100 0.158 0.000 0.662 237 G HN 0.185 nan 8.290 nan 0.000 0.527 238 W N 0.589 121.884 121.300 -0.009 0.000 2.253 238 W HA 0.639 5.284 4.660 -0.025 0.000 0.348 238 W C 0.228 176.743 176.519 -0.007 0.000 1.229 238 W CA -0.517 56.822 57.345 -0.010 0.000 1.335 238 W CB 0.485 29.938 29.460 -0.011 0.000 1.165 238 W HN 0.056 nan 8.180 nan 0.000 0.631 239 D N 0.551 121.090 120.400 0.232 0.000 2.168 239 D HA 0.634 5.261 4.640 -0.020 0.000 0.246 239 D C -0.839 175.582 176.300 0.201 0.000 1.050 239 D CA -0.148 53.940 54.000 0.147 0.000 0.857 239 D CB 1.261 42.102 40.800 0.069 0.000 1.169 239 D HN 0.362 nan 8.370 nan 0.000 0.453 240 A N 2.322 125.223 122.820 0.135 0.000 2.459 240 A HA 0.607 4.915 4.320 -0.020 0.000 0.296 240 A C -1.144 176.481 177.584 0.068 0.000 1.039 240 A CA -0.874 51.228 52.037 0.109 0.000 0.698 240 A CB 1.180 20.228 19.000 0.080 0.000 1.261 240 A HN 0.604 nan 8.150 nan 0.000 0.405 241 E N 2.200 122.435 120.200 0.059 0.000 2.340 241 E HA 0.716 5.054 4.350 -0.020 0.000 0.273 241 E C -1.442 175.191 176.600 0.056 0.000 0.891 241 E CA -0.791 55.639 56.400 0.051 0.000 0.757 241 E CB 1.747 31.475 29.700 0.046 0.000 1.231 241 E HN 0.485 nan 8.360 nan 0.000 0.439 242 I N 2.871 123.472 120.570 0.053 0.000 2.342 242 I HA 0.312 4.470 4.170 -0.020 0.000 0.291 242 I C 0.001 176.158 176.117 0.066 0.000 1.010 242 I CA -0.978 60.358 61.300 0.059 0.000 1.308 242 I CB 1.330 39.358 38.000 0.047 0.000 1.400 242 I HN 0.505 nan 8.210 nan 0.000 0.488 243 V N 2.055 122.020 119.914 0.085 0.000 2.960 243 V HA 0.692 4.800 4.120 -0.020 0.000 0.315 243 V C 0.143 176.283 176.094 0.077 0.000 1.087 243 V CA -0.635 61.718 62.300 0.088 0.000 0.982 243 V CB 1.667 33.566 31.823 0.127 0.000 1.039 243 V HN 0.787 nan 8.190 nan 0.000 0.437 244 T N -0.506 114.085 114.554 0.061 0.000 2.882 244 T HA 0.274 4.612 4.350 -0.020 0.000 0.287 244 T C 0.801 175.525 174.700 0.040 0.000 1.014 244 T CA 0.348 62.475 62.100 0.045 0.000 1.049 244 T CB 1.139 70.026 68.868 0.032 0.000 1.001 244 T HN 0.973 nan 8.240 nan 0.000 0.525 245 D N 1.461 121.876 120.400 0.025 0.000 2.178 245 D HA -0.111 4.517 4.640 -0.020 0.000 0.202 245 D C 2.147 178.450 176.300 0.004 0.000 0.974 245 D CA 1.307 55.314 54.000 0.011 0.000 0.841 245 D CB -0.945 39.855 40.800 -0.002 0.000 0.953 245 D HN 0.677 nan 8.370 nan 0.000 0.478 246 A N 1.155 123.980 122.820 0.008 0.000 1.940 246 A HA -0.177 4.130 4.320 -0.020 0.000 0.219 246 A C 2.368 179.958 177.584 0.010 0.000 1.176 246 A CA 2.500 54.541 52.037 0.006 0.000 0.631 246 A CB -0.901 18.104 19.000 0.008 0.000 0.814 246 A HN 0.439 nan 8.150 nan 0.000 0.446 247 S N -1.315 114.398 115.700 0.021 0.000 2.474 247 S HA -0.035 4.422 4.470 -0.020 0.000 0.235 247 S C 1.351 175.961 174.600 0.017 0.000 0.997 247 S CA 1.335 59.553 58.200 0.030 0.000 0.949 247 S CB -0.259 62.973 63.200 0.053 0.000 0.766 247 S HN 0.361 nan 8.310 nan 0.000 0.517 248 M N 1.404 121.002 119.600 -0.004 0.000 2.404 248 M HA 0.472 4.940 4.480 -0.020 0.000 0.271 248 M C 0.705 176.982 176.300 -0.039 0.000 1.128 248 M CA -0.702 54.571 55.300 -0.044 0.000 0.982 248 M CB -0.852 31.698 32.600 -0.083 0.000 1.445 248 M HN 0.368 nan 8.290 nan 0.000 0.495 249 A N 0.484 123.292 122.820 -0.020 0.000 2.567 249 A HA 0.417 4.725 4.320 -0.020 0.000 0.240 249 A C 1.477 179.050 177.584 -0.018 0.000 1.053 249 A CA 1.201 53.228 52.037 -0.017 0.000 0.755 249 A CB -0.398 18.596 19.000 -0.009 0.000 0.978 249 A HN 0.916 nan 8.150 nan 0.000 0.507 250 G N 1.221 110.010 108.800 -0.019 0.000 2.213 250 G HA2 -0.253 3.695 3.960 -0.020 0.000 0.236 250 G HA3 -0.253 3.695 3.960 -0.020 0.000 0.236 250 G C 0.654 175.540 174.900 -0.023 0.000 0.991 250 G CA 0.736 45.826 45.100 -0.016 0.000 0.629 250 G HN 0.777 nan 8.290 nan 0.000 0.517 251 Q N -0.783 118.995 119.800 -0.037 0.000 2.322 251 Q HA 0.416 4.744 4.340 -0.020 0.000 0.250 251 Q C 0.951 176.923 176.000 -0.047 0.000 0.853 251 Q CA -0.183 55.590 55.803 -0.051 0.000 0.951 251 Q CB 0.914 29.597 28.738 -0.092 0.000 1.114 251 Q HN 0.503 nan 8.270 nan 0.000 0.523 252 L N 2.388 123.585 121.223 -0.042 0.000 2.380 252 L HA 0.208 4.536 4.340 -0.020 0.000 0.273 252 L C -0.141 176.720 176.870 -0.015 0.000 1.138 252 L CA -0.553 54.269 54.840 -0.028 0.000 0.832 252 L CB 0.877 42.917 42.059 -0.031 0.000 1.124 252 L HN -0.091 nan 8.230 nan 0.000 0.454 253 V N -0.674 119.241 119.914 0.001 0.000 2.876 253 V HA 0.501 4.609 4.120 -0.020 0.000 0.312 253 V C -0.571 175.530 176.094 0.013 0.000 1.085 253 V CA -1.056 61.248 62.300 0.007 0.000 0.945 253 V CB 2.074 33.908 31.823 0.019 0.000 1.017 253 V HN 0.546 nan 8.190 nan 0.000 0.428 254 D N 2.073 122.475 120.400 0.004 0.000 2.382 254 D HA 0.318 4.946 4.640 -0.020 0.000 0.245 254 D C 0.037 176.362 176.300 0.042 0.000 1.120 254 D CA 0.118 54.117 54.000 -0.001 0.000 0.890 254 D CB 2.198 42.991 40.800 -0.012 0.000 1.201 254 D HN 0.510 nan 8.370 nan 0.000 0.433 255 V N 3.199 123.154 119.914 0.069 0.000 2.637 255 V HA 0.086 4.194 4.120 -0.020 0.000 0.296 255 V C 0.794 176.956 176.094 0.114 0.000 1.046 255 V CA 0.068 62.459 62.300 0.152 0.000 1.066 255 V CB 0.683 32.681 31.823 0.292 0.000 0.968 255 V HN 0.502 nan 8.190 nan 0.000 0.483 256 R N 6.011 126.584 120.500 0.120 0.000 2.740 256 R HA 0.521 4.849 4.340 -0.020 0.000 0.282 256 R C -2.297 174.059 176.300 0.094 0.000 0.969 256 R CA -1.988 54.159 56.100 0.079 0.000 0.918 256 R CB 1.499 31.833 30.300 0.056 0.000 1.175 256 R HN 0.380 nan 8.270 nan 0.000 0.464 257 P HA -0.140 nan 4.420 nan 0.000 0.222 257 P C 0.142 177.472 177.300 0.050 0.000 1.147 257 P CA 1.165 64.280 63.100 0.026 0.000 0.790 257 P CB 0.334 32.027 31.700 -0.011 0.000 0.780 258 E N 0.080 120.310 120.200 0.049 0.000 2.418 258 E HA 0.094 4.432 4.350 -0.020 0.000 0.197 258 E C 1.414 178.050 176.600 0.061 0.000 1.026 258 E CA 0.324 56.752 56.400 0.045 0.000 0.862 258 E CB -0.746 28.974 29.700 0.033 0.000 0.799 258 E HN 0.260 nan 8.360 nan 0.000 0.518 259 G N 1.232 110.085 108.800 0.088 0.000 2.415 259 G HA2 0.419 4.366 3.960 -0.020 0.000 0.269 259 G HA3 0.419 4.366 3.960 -0.020 0.000 0.269 259 G C 0.136 175.099 174.900 0.104 0.000 1.209 259 G CA -0.693 44.462 45.100 0.091 0.000 0.835 259 G HN 0.225 nan 8.290 nan 0.000 0.534 260 I N 0.202 120.812 120.570 0.067 0.000 2.519 260 I HA 0.424 4.582 4.170 -0.020 0.000 0.287 260 I C 0.122 176.259 176.117 0.034 0.000 1.047 260 I CA -0.856 60.477 61.300 0.054 0.000 1.381 260 I CB 1.333 39.349 38.000 0.027 0.000 1.417 260 I HN 0.313 nan 8.210 nan 0.000 0.540 261 L N 7.185 128.415 121.223 0.013 0.000 2.369 261 L HA 0.359 4.686 4.340 -0.020 0.000 0.279 261 L C -0.058 176.778 176.870 -0.058 0.000 1.108 261 L CA -0.008 54.785 54.840 -0.078 0.000 0.852 261 L CB -0.040 41.938 42.059 -0.135 0.000 1.169 261 L HN 0.902 nan 8.230 nan 0.000 0.452 262 K N 3.689 124.063 120.400 -0.044 0.000 2.283 262 K HA 0.458 4.765 4.320 -0.020 0.000 0.257 262 K C -0.930 175.670 176.600 0.000 0.000 1.066 262 K CA -0.967 55.319 56.287 -0.003 0.000 0.891 262 K CB 0.913 33.425 32.500 0.020 0.000 1.438 262 K HN 0.445 nan 8.250 nan 0.000 0.464 263 C N 1.030 120.355 119.300 0.041 0.000 2.656 263 C HA 0.135 4.583 4.460 -0.020 0.000 0.391 263 C C 2.115 177.128 174.990 0.039 0.000 1.300 263 C CA -0.051 58.988 59.018 0.036 0.000 2.302 263 C CB 0.226 28.014 27.740 0.080 0.000 2.655 263 C HN 0.615 nan 8.230 nan 0.000 0.656 264 V N 1.371 121.320 119.914 0.059 0.000 3.141 264 V HA 0.033 4.141 4.120 -0.020 0.000 0.265 264 V C 1.051 177.330 176.094 0.308 0.000 1.126 264 V CA 1.199 63.588 62.300 0.149 0.000 1.141 264 V CB -1.064 30.817 31.823 0.096 0.000 0.743 264 V HN 0.917 nan 8.190 nan 0.000 0.492 265 D N 1.950 122.489 120.400 0.232 0.000 2.648 265 D HA -0.019 4.609 4.640 -0.020 0.000 0.229 265 D C 1.277 177.634 176.300 0.094 0.000 1.119 265 D CA 1.337 55.458 54.000 0.202 0.000 0.850 265 D CB 1.391 42.066 40.800 -0.208 0.000 1.169 265 D HN 0.373 nan 8.370 nan 0.000 0.489 266 G N 4.123 112.904 108.800 -0.032 0.000 2.985 266 G HA2 -0.033 3.915 3.960 -0.020 0.000 0.209 266 G HA3 -0.033 3.915 3.960 -0.020 0.000 0.209 266 G C 0.878 175.741 174.900 -0.061 0.000 1.165 266 G CA -0.168 44.878 45.100 -0.091 0.000 0.776 266 G HN 0.384 nan 8.290 nan 0.000 0.541 267 R N -0.272 120.201 120.500 -0.045 0.000 2.577 267 R HA 0.458 4.786 4.340 -0.020 0.000 0.269 267 R C 0.990 177.244 176.300 -0.076 0.000 1.084 267 R CA -0.111 55.939 56.100 -0.083 0.000 1.163 267 R CB 0.614 30.820 30.300 -0.157 0.000 1.100 267 R HN 0.133 nan 8.270 nan 0.000 0.547 268 G N -0.074 108.557 108.800 -0.282 0.000 2.606 268 G HA2 0.324 4.271 3.960 -0.020 0.000 0.252 268 G HA3 0.324 4.271 3.960 -0.020 0.000 0.252 268 G C -0.406 174.159 174.900 -0.559 0.000 1.206 268 G CA -0.066 44.822 45.100 -0.353 0.000 0.861 268 G HN 0.593 nan 8.290 nan 0.000 0.561 269 S N -1.554 113.981 115.700 -0.276 0.000 2.703 269 S HA 0.370 4.827 4.470 -0.020 0.000 0.273 269 S C -0.145 174.461 174.600 0.010 0.000 1.178 269 S CA 0.117 58.183 58.200 -0.223 0.000 0.838 269 S CB 1.510 64.280 63.200 -0.717 0.000 1.178 269 S HN 0.616 nan 8.310 nan 0.000 0.494 270 D N 0.131 120.535 120.400 0.007 0.000 2.319 270 D HA 0.123 4.751 4.640 -0.020 0.000 0.230 270 D C 0.181 176.478 176.300 -0.005 0.000 1.094 270 D CA -0.219 53.806 54.000 0.042 0.000 0.856 270 D CB -0.890 39.963 40.800 0.088 0.000 0.915 270 D HN 0.390 nan 8.370 nan 0.000 0.517 271 N N 0.711 119.377 118.700 -0.055 0.000 2.447 271 N HA -0.019 4.709 4.740 -0.020 0.000 0.263 271 N C 0.617 176.119 175.510 -0.014 0.000 1.226 271 N CA 0.559 53.583 53.050 -0.043 0.000 0.906 271 N CB 0.840 39.283 38.487 -0.074 0.000 1.060 271 N HN 0.154 nan 8.380 nan 0.000 0.468 272 T N 0.361 114.914 114.554 -0.002 0.000 3.132 272 T HA 0.293 4.630 4.350 -0.020 0.000 0.274 272 T C 0.335 175.041 174.700 0.010 0.000 1.011 272 T CA -0.242 61.861 62.100 0.006 0.000 0.899 272 T CB -0.065 68.808 68.868 0.008 0.000 1.089 272 T HN 0.453 nan 8.240 nan 0.000 0.543 273 R N 1.566 122.072 120.500 0.010 0.000 2.724 273 R HA 0.438 4.765 4.340 -0.020 0.000 0.284 273 R C -0.182 176.133 176.300 0.025 0.000 1.481 273 R CA -0.533 55.579 56.100 0.020 0.000 1.652 273 R CB 0.498 30.812 30.300 0.023 0.000 1.175 273 R HN 0.255 nan 8.270 nan 0.000 0.613 274 M N -0.226 119.388 119.600 0.024 0.000 2.163 274 M HA 0.239 4.707 4.480 -0.020 0.000 0.305 274 M C 1.419 177.746 176.300 0.046 0.000 1.166 274 M CA 0.474 55.792 55.300 0.029 0.000 1.132 274 M CB 0.312 32.925 32.600 0.022 0.000 1.413 274 M HN 0.736 nan 8.290 nan 0.000 0.478 275 G N 0.425 109.257 108.800 0.054 0.000 2.137 275 G HA2 -0.122 3.826 3.960 -0.020 0.000 0.237 275 G HA3 -0.122 3.826 3.960 -0.020 0.000 0.237 275 G C 0.232 175.200 174.900 0.113 0.000 1.002 275 G CA 0.101 45.246 45.100 0.076 0.000 0.702 275 G HN 1.161 nan 8.290 nan 0.000 0.515 276 G N -0.367 108.493 108.800 0.100 0.000 2.471 276 G HA2 0.840 4.787 3.960 -0.020 0.000 0.332 276 G HA3 0.840 4.787 3.960 -0.020 0.000 0.332 276 G C -2.192 172.746 174.900 0.062 0.000 1.176 276 G CA -1.085 44.083 45.100 0.112 0.000 0.949 276 G HN 0.194 nan 8.290 nan 0.000 0.488 277 P HA 0.250 nan 4.420 nan 0.000 0.272 277 P C -1.064 176.163 177.300 -0.122 0.000 1.230 277 P CA -0.276 62.758 63.100 -0.112 0.000 0.788 277 P CB 1.118 32.576 31.700 -0.403 0.000 0.949 278 K N 2.779 123.117 120.400 -0.103 0.000 2.274 278 K HA 0.607 4.914 4.320 -0.020 0.000 0.262 278 K C 0.084 176.640 176.600 -0.073 0.000 0.961 278 K CA -0.327 55.927 56.287 -0.055 0.000 0.833 278 K CB 1.673 34.185 32.500 0.021 0.000 1.102 278 K HN 0.589 nan 8.250 nan 0.000 0.436 279 M N 2.330 121.883 119.600 -0.078 0.000 2.531 279 M HA 0.331 4.799 4.480 -0.020 0.000 0.286 279 M C -2.626 173.554 176.300 -0.200 0.000 1.232 279 M CA -2.142 53.117 55.300 -0.068 0.000 0.877 279 M CB 2.749 35.313 32.600 -0.059 0.000 1.726 279 M HN 0.065 nan 8.290 nan 0.000 0.463 280 P HA 0.059 nan 4.420 nan 0.000 0.260 280 P C 0.681 177.517 177.300 -0.773 0.000 1.185 280 P CA 1.229 63.919 63.100 -0.682 0.000 0.763 280 P CB 0.258 31.279 31.700 -1.132 0.000 0.776 281 G N 2.887 111.553 108.800 -0.223 0.000 2.168 281 G HA2 -0.094 3.854 3.960 -0.020 0.000 0.257 281 G HA3 -0.094 3.854 3.960 -0.020 0.000 0.257 281 G C 0.780 175.762 174.900 0.136 0.000 0.997 281 G CA 0.536 45.751 45.100 0.191 0.000 0.708 281 G HN 0.971 nan 8.290 nan 0.000 0.520 282 G N 0.091 108.893 108.800 0.002 0.000 2.556 282 G HA2 -0.251 3.696 3.960 -0.020 0.000 0.283 282 G HA3 -0.251 3.696 3.960 -0.020 0.000 0.283 282 G C 1.314 176.135 174.900 -0.132 0.000 1.177 282 G CA 1.806 46.872 45.100 -0.056 0.000 0.978 282 G HN 1.861 nan 8.290 nan 0.000 0.554 283 I N -1.954 118.506 120.570 -0.183 0.000 2.916 283 I HA 0.082 4.239 4.170 -0.020 0.000 0.267 283 I C 2.242 178.336 176.117 -0.039 0.000 1.263 283 I CA 1.604 62.791 61.300 -0.188 0.000 1.471 283 I CB -0.346 37.532 38.000 -0.203 0.000 1.089 283 I HN 0.417 nan 8.210 nan 0.000 0.468 284 Y N 2.176 122.525 120.300 0.083 0.000 2.403 284 Y HA -0.065 4.472 4.550 -0.021 0.000 0.291 284 Y C 2.836 178.773 175.900 0.061 0.000 1.143 284 Y CA 0.634 58.887 58.100 0.255 0.000 1.257 284 Y CB -0.899 37.890 38.460 0.548 0.000 0.984 284 Y HN 0.302 nan 8.280 nan 0.000 0.550 285 A N 0.059 122.846 122.820 -0.054 0.000 1.940 285 A HA -0.172 4.136 4.320 -0.020 0.000 0.219 285 A C 2.278 179.874 177.584 0.021 0.000 1.176 285 A CA 1.759 53.672 52.037 -0.208 0.000 0.631 285 A CB -0.949 17.920 19.000 -0.218 0.000 0.814 285 A HN 0.461 nan 8.150 nan 0.000 0.446 286 I N -0.527 120.043 120.570 0.000 0.000 2.233 286 I HA -0.209 3.949 4.170 -0.020 0.000 0.243 286 I C 2.977 179.153 176.117 0.099 0.000 1.093 286 I CA 0.956 62.257 61.300 0.002 0.000 1.380 286 I CB -0.365 37.545 38.000 -0.151 0.000 1.067 286 I HN 0.331 nan 8.210 nan 0.000 0.413 287 A N 0.126 123.055 122.820 0.182 0.000 1.902 287 A HA -0.293 4.014 4.320 -0.020 0.000 0.217 287 A C 2.371 180.096 177.584 0.234 0.000 1.181 287 A CA 1.872 54.088 52.037 0.298 0.000 0.623 287 A CB -1.137 18.191 19.000 0.547 0.000 0.818 287 A HN 0.545 nan 8.150 nan 0.000 0.443 288 H N 0.063 119.044 119.070 -0.148 0.000 2.321 288 H HA -0.145 4.399 4.556 -0.020 0.000 0.300 288 H C 2.128 177.415 175.328 -0.069 0.000 1.087 288 H CA 1.732 57.457 56.048 -0.539 0.000 1.319 288 H CB -0.310 28.836 29.762 -1.026 0.000 1.379 288 H HN 0.576 nan 8.280 nan 0.000 0.501 289 N N 0.841 119.587 118.700 0.077 0.000 2.205 289 N HA -0.147 4.581 4.740 -0.020 0.000 0.186 289 N C 1.639 177.197 175.510 0.081 0.000 1.015 289 N CA 0.876 54.006 53.050 0.133 0.000 0.862 289 N CB -0.053 38.544 38.487 0.183 0.000 0.986 289 N HN 0.451 nan 8.380 nan 0.000 0.429 290 R N -0.651 119.902 120.500 0.088 0.000 2.300 290 R HA 0.103 4.430 4.340 -0.020 0.000 0.199 290 R C 0.996 177.347 176.300 0.085 0.000 0.920 290 R CA 0.523 56.672 56.100 0.080 0.000 1.046 290 R CB 0.196 30.557 30.300 0.101 0.000 0.984 290 R HN 0.264 nan 8.270 nan 0.000 0.493 291 G N 1.263 110.129 108.800 0.110 0.000 2.176 291 G HA2 -0.245 3.703 3.960 -0.020 0.000 0.252 291 G HA3 -0.245 3.703 3.960 -0.020 0.000 0.252 291 G C 0.038 175.065 174.900 0.212 0.000 1.024 291 G CA 0.048 45.237 45.100 0.147 0.000 0.755 291 G HN 0.147 nan 8.290 nan 0.000 0.507 292 V N 1.151 121.225 119.914 0.267 0.000 2.432 292 V HA 0.556 4.664 4.120 -0.020 0.000 0.271 292 V C 1.415 177.758 176.094 0.415 0.000 1.046 292 V CA 0.941 63.411 62.300 0.284 0.000 0.945 292 V CB 1.274 33.250 31.823 0.256 0.000 0.992 292 V HN 0.763 nan 8.190 nan 0.000 0.471 293 T N -0.599 114.145 114.554 0.317 0.000 3.043 293 T HA 0.149 4.487 4.350 -0.020 0.000 0.272 293 T C 0.648 175.549 174.700 0.335 0.000 0.990 293 T CA 0.313 62.580 62.100 0.279 0.000 0.897 293 T CB 0.265 69.200 68.868 0.113 0.000 1.111 293 T HN 0.653 nan 8.240 nan 0.000 0.529 294 S N 0.983 116.861 115.700 0.296 0.000 2.646 294 S HA 0.554 5.012 4.470 -0.020 0.000 0.276 294 S C 1.213 175.933 174.600 0.201 0.000 1.222 294 S CA -0.977 57.372 58.200 0.248 0.000 1.014 294 S CB 0.678 63.964 63.200 0.143 0.000 0.991 294 S HN 0.001 nan 8.310 nan 0.000 0.533 295 I N 1.273 121.898 120.570 0.092 0.000 2.226 295 I HA -0.139 4.018 4.170 -0.020 0.000 0.245 295 I C 2.676 178.765 176.117 -0.045 0.000 1.100 295 I CA 1.725 62.963 61.300 -0.104 0.000 1.374 295 I CB -1.299 36.645 38.000 -0.092 0.000 1.057 295 I HN 0.984 nan 8.210 nan 0.000 0.413 296 E N 0.920 121.127 120.200 0.012 0.000 2.077 296 E HA -0.194 4.144 4.350 -0.020 0.000 0.193 296 E C 2.274 178.896 176.600 0.037 0.000 0.989 296 E CA 1.452 57.863 56.400 0.019 0.000 0.800 296 E CB -0.226 29.492 29.700 0.031 0.000 0.746 296 E HN 0.471 nan 8.360 nan 0.000 0.452 297 G N 1.200 110.044 108.800 0.073 0.000 2.422 297 G HA2 -0.231 3.717 3.960 -0.020 0.000 0.218 297 G HA3 -0.231 3.717 3.960 -0.020 0.000 0.218 297 G C 1.490 176.451 174.900 0.102 0.000 1.140 297 G CA 0.689 45.849 45.100 0.100 0.000 0.775 297 G HN 0.298 nan 8.290 nan 0.000 0.545 298 L N 0.521 121.794 121.223 0.084 0.000 2.056 298 L HA 0.130 4.458 4.340 -0.020 0.000 0.207 298 L C 2.658 179.527 176.870 -0.001 0.000 1.078 298 L CA 1.833 56.708 54.840 0.058 0.000 0.749 298 L CB -0.436 41.578 42.059 -0.075 0.000 0.901 298 L HN 0.106 nan 8.230 nan 0.000 0.433 299 K N -0.908 119.477 120.400 -0.026 0.000 2.097 299 K HA -0.227 4.081 4.320 -0.020 0.000 0.206 299 K C 2.117 178.719 176.600 0.004 0.000 1.049 299 K CA 1.600 57.871 56.287 -0.026 0.000 0.933 299 K CB -0.193 32.289 32.500 -0.029 0.000 0.717 299 K HN 0.495 nan 8.250 nan 0.000 0.442 300 Q N 1.102 120.916 119.800 0.024 0.000 2.084 300 Q HA -0.151 4.177 4.340 -0.020 0.000 0.202 300 Q C 1.996 178.025 176.000 0.047 0.000 0.978 300 Q CA 1.323 57.148 55.803 0.038 0.000 0.844 300 Q CB -0.001 28.767 28.738 0.050 0.000 0.898 300 Q HN 0.313 nan 8.270 nan 0.000 0.426 301 I N 0.202 120.802 120.570 0.050 0.000 2.315 301 I HA -0.241 3.917 4.170 -0.020 0.000 0.248 301 I C 2.145 178.272 176.117 0.016 0.000 1.117 301 I CA 1.196 62.523 61.300 0.045 0.000 1.404 301 I CB -0.282 37.748 38.000 0.050 0.000 1.071 301 I HN 0.250 nan 8.210 nan 0.000 0.419 302 T N 0.830 115.383 114.554 -0.003 0.000 2.684 302 T HA -0.206 4.132 4.350 -0.020 0.000 0.267 302 T C 1.888 176.598 174.700 0.016 0.000 1.036 302 T CA 1.394 63.483 62.100 -0.018 0.000 1.148 302 T CB -0.166 68.680 68.868 -0.037 0.000 0.863 302 T HN 0.326 nan 8.240 nan 0.000 0.436 303 K N 0.706 121.122 120.400 0.025 0.000 2.148 303 K HA -0.066 4.242 4.320 -0.020 0.000 0.204 303 K C 2.435 179.075 176.600 0.067 0.000 1.050 303 K CA 0.951 57.261 56.287 0.038 0.000 0.942 303 K CB -0.090 32.427 32.500 0.029 0.000 0.724 303 K HN 0.484 nan 8.250 nan 0.000 0.446 304 E N 1.069 121.322 120.200 0.088 0.000 2.051 304 E HA -0.168 4.169 4.350 -0.020 0.000 0.192 304 E C 1.932 178.671 176.600 0.232 0.000 0.991 304 E CA 1.083 57.569 56.400 0.144 0.000 0.799 304 E CB 0.149 29.950 29.700 0.167 0.000 0.748 304 E HN 0.002 nan 8.360 nan 0.000 0.449 305 V N 1.421 121.468 119.914 0.222 0.000 2.343 305 V HA -0.265 3.843 4.120 -0.020 0.000 0.247 305 V C 2.505 178.742 176.094 0.239 0.000 1.051 305 V CA 1.831 64.317 62.300 0.311 0.000 1.036 305 V CB -0.782 31.087 31.823 0.077 0.000 0.654 305 V HN 0.452 nan 8.190 nan 0.000 0.451 306 A N 0.416 123.313 122.820 0.129 0.000 2.070 306 A HA -0.169 4.139 4.320 -0.020 0.000 0.220 306 A C 2.413 180.031 177.584 0.057 0.000 1.159 306 A CA 1.941 54.027 52.037 0.082 0.000 0.656 306 A CB -0.526 18.504 19.000 0.049 0.000 0.800 306 A HN 0.697 nan 8.150 nan 0.000 0.453 307 S N -1.185 114.556 115.700 0.068 0.000 2.558 307 S HA 0.113 4.571 4.470 -0.020 0.000 0.217 307 S C 0.989 175.593 174.600 0.006 0.000 0.975 307 S CA 0.470 58.690 58.200 0.033 0.000 0.912 307 S CB -0.106 63.117 63.200 0.039 0.000 0.776 307 S HN 0.528 nan 8.310 nan 0.000 0.526 308 K N 0.795 121.209 120.400 0.023 0.000 2.726 308 K HA 0.393 4.701 4.320 -0.020 0.000 0.209 308 K C 0.695 177.158 176.600 -0.229 0.000 1.082 308 K CA 0.159 56.406 56.287 -0.066 0.000 1.081 308 K CB 0.495 32.936 32.500 -0.098 0.000 0.830 308 K HN 0.413 nan 8.250 nan 0.000 0.470 309 G N 1.702 110.359 108.800 -0.238 0.000 2.141 309 G HA2 -0.197 3.751 3.960 -0.020 0.000 0.242 309 G HA3 -0.197 3.751 3.960 -0.020 0.000 0.242 309 G C -0.302 174.243 174.900 -0.591 0.000 0.982 309 G CA -0.248 44.608 45.100 -0.407 0.000 0.662 309 G HN 0.443 nan 8.290 nan 0.000 0.527 310 H N -1.137 117.999 119.070 0.109 0.000 2.961 310 H HA 0.521 5.064 4.556 -0.021 0.000 0.371 310 H C -0.201 175.169 175.328 0.071 0.000 1.190 310 H CA -0.904 55.205 56.048 0.102 0.000 1.138 310 H CB 1.366 31.212 29.762 0.140 0.000 1.816 310 H HN 0.114 nan 8.280 nan 0.000 0.551 311 L N 4.153 125.478 121.223 0.170 0.000 2.265 311 L HA 0.248 4.576 4.340 -0.020 0.000 0.288 311 L C -2.066 174.849 176.870 0.075 0.000 1.058 311 L CA -1.758 53.138 54.840 0.093 0.000 0.809 311 L CB 1.173 43.268 42.059 0.061 0.000 1.179 311 L HN 0.250 nan 8.230 nan 0.000 0.429 312 P HA 0.116 nan 4.420 nan 0.000 0.275 312 P C -0.878 176.401 177.300 -0.035 0.000 1.227 312 P CA -0.183 62.912 63.100 -0.009 0.000 0.781 312 P CB 1.537 33.223 31.700 -0.023 0.000 0.906 313 S N 1.729 117.392 115.700 -0.062 0.000 2.607 313 S HA 0.774 5.232 4.470 -0.020 0.000 0.273 313 S C -0.498 174.036 174.600 -0.110 0.000 1.148 313 S CA -0.659 57.505 58.200 -0.061 0.000 0.833 313 S CB 1.466 64.662 63.200 -0.007 0.000 1.130 313 S HN 0.441 nan 8.310 nan 0.000 0.470 314 V N -0.954 118.901 119.914 -0.099 0.000 3.167 314 V HA 0.987 5.095 4.120 -0.020 0.000 0.310 314 V C -0.910 175.237 176.094 0.088 0.000 1.207 314 V CA -0.781 61.452 62.300 -0.110 0.000 1.059 314 V CB 0.904 32.474 31.823 -0.421 0.000 1.079 314 V HN 1.595 nan 8.190 nan 0.000 0.446 315 H N -0.689 118.418 119.070 0.062 0.000 2.990 315 H HA 0.951 5.498 4.556 -0.016 0.000 0.343 315 H C -0.360 175.045 175.328 0.128 0.000 1.270 315 H CA -0.034 56.083 56.048 0.115 0.000 1.118 315 H CB 1.666 31.567 29.762 0.232 0.000 1.861 315 H HN 1.220 nan 8.280 nan 0.000 0.544 316 G N -0.362 108.492 108.800 0.090 0.000 3.135 316 G HA2 0.551 4.499 3.960 -0.020 0.000 0.278 316 G HA3 0.551 4.499 3.960 -0.020 0.000 0.278 316 G C -1.441 173.573 174.900 0.190 0.000 1.302 316 G CA -0.337 44.769 45.100 0.011 0.000 0.880 316 G HN 1.007 nan 8.290 nan 0.000 0.574 317 D N -3.825 116.600 120.400 0.042 0.000 2.664 317 D HA 0.272 4.900 4.640 -0.020 0.000 0.292 317 D C -0.568 175.642 176.300 -0.149 0.000 1.214 317 D CA -0.660 53.343 54.000 0.004 0.000 0.932 317 D CB 0.561 41.439 40.800 0.130 0.000 1.420 317 D HN 0.295 nan 8.370 nan 0.000 0.471 318 H N -0.654 118.498 119.070 0.135 0.000 2.537 318 H HA 0.397 4.940 4.556 -0.022 0.000 0.295 318 H C 0.129 175.506 175.328 0.082 0.000 1.054 318 H CA 0.089 56.198 56.048 0.101 0.000 1.156 318 H CB 0.361 30.182 29.762 0.099 0.000 1.468 318 H HN 0.264 nan 8.280 nan 0.000 0.551 319 S N -0.987 114.798 115.700 0.140 0.000 2.731 319 S HA 0.057 4.515 4.470 -0.020 0.000 0.244 319 S C 1.492 176.143 174.600 0.085 0.000 1.084 319 S CA -0.070 58.195 58.200 0.108 0.000 0.877 319 S CB 0.713 63.970 63.200 0.095 0.000 0.798 319 S HN 0.152 nan 8.310 nan 0.000 0.496 320 S N 1.080 116.826 115.700 0.077 0.000 2.819 320 S HA 0.269 4.726 4.470 -0.020 0.000 0.249 320 S C -0.434 174.198 174.600 0.053 0.000 1.030 320 S CA -0.361 57.878 58.200 0.065 0.000 1.052 320 S CB 0.319 63.561 63.200 0.070 0.000 1.017 320 S HN 0.341 nan 8.310 nan 0.000 0.576 321 D N 1.508 121.933 120.400 0.042 0.000 3.452 321 D HA -0.199 4.429 4.640 -0.020 0.000 0.164 321 D C 0.840 177.148 176.300 0.014 0.000 1.074 321 D CA 1.280 55.291 54.000 0.020 0.000 1.069 321 D CB -0.709 40.114 40.800 0.038 0.000 0.527 321 D HN 0.195 nan 8.370 nan 0.000 0.558 322 M N -0.088 119.524 119.600 0.020 0.000 2.630 322 M HA 0.074 4.542 4.480 -0.020 0.000 0.254 322 M C 1.816 178.147 176.300 0.051 0.000 1.092 322 M CA 0.708 56.015 55.300 0.013 0.000 1.087 322 M CB -0.667 31.935 32.600 0.003 0.000 1.453 322 M HN 0.260 nan 8.290 nan 0.000 0.509 323 L N -0.582 120.685 121.223 0.074 0.000 2.629 323 L HA 0.138 4.465 4.340 -0.020 0.000 0.230 323 L C 1.900 178.822 176.870 0.087 0.000 1.151 323 L CA -0.278 54.626 54.840 0.108 0.000 0.924 323 L CB -0.504 41.607 42.059 0.086 0.000 1.137 323 L HN 0.295 nan 8.230 nan 0.000 0.457 324 G N -1.138 107.696 108.800 0.057 0.000 2.848 324 G HA2 -0.145 3.803 3.960 -0.020 0.000 0.208 324 G HA3 -0.145 3.803 3.960 -0.020 0.000 0.208 324 G C 0.474 175.420 174.900 0.078 0.000 1.152 324 G CA -0.113 45.035 45.100 0.081 0.000 0.789 324 G HN 0.393 nan 8.290 nan 0.000 0.531 325 C N 1.343 120.616 119.300 -0.045 0.000 2.246 325 C HA 0.647 5.095 4.460 -0.020 0.000 0.329 325 C C 2.135 177.229 174.990 0.173 0.000 1.221 325 C CA -0.217 58.763 59.018 -0.064 0.000 1.697 325 C CB 0.024 27.621 27.740 -0.238 0.000 2.312 325 C HN 0.295 nan 8.230 nan 0.000 0.509 326 G N 3.827 112.757 108.800 0.216 0.000 2.440 326 G HA2 -0.223 3.724 3.960 -0.020 0.000 0.218 326 G HA3 -0.223 3.724 3.960 -0.020 0.000 0.218 326 G C 1.158 176.143 174.900 0.141 0.000 1.154 326 G CA 1.142 46.325 45.100 0.137 0.000 0.767 326 G HN 0.807 nan 8.290 nan 0.000 0.552 327 F N 0.582 120.578 119.950 0.078 0.000 2.102 327 F HA -0.007 4.510 4.527 -0.018 0.000 0.298 327 F C 2.174 178.039 175.800 0.108 0.000 1.105 327 F CA 1.596 59.635 58.000 0.065 0.000 1.239 327 F CB -0.367 38.650 39.000 0.029 0.000 0.991 327 F HN 0.132 nan 8.300 nan 0.000 0.474 328 F N 1.278 121.312 119.950 0.140 0.000 2.186 328 F HA -0.128 4.387 4.527 -0.022 0.000 0.299 328 F C 2.483 178.236 175.800 -0.078 0.000 1.090 328 F CA 1.996 59.986 58.000 -0.018 0.000 1.307 328 F CB -0.640 38.350 39.000 -0.017 0.000 1.019 328 F HN -0.046 nan 8.300 nan 0.000 0.489 329 K N 0.352 120.713 120.400 -0.065 0.000 2.057 329 K HA -0.173 4.134 4.320 -0.020 0.000 0.207 329 K C 2.121 178.581 176.600 -0.233 0.000 1.049 329 K CA 1.749 57.953 56.287 -0.139 0.000 0.931 329 K CB -0.330 32.160 32.500 -0.016 0.000 0.714 329 K HN 0.371 nan 8.250 nan 0.000 0.440 330 L N -0.421 120.679 121.223 -0.206 0.000 2.046 330 L HA -0.199 4.129 4.340 -0.020 0.000 0.208 330 L C 2.439 179.205 176.870 -0.174 0.000 1.077 330 L CA 1.109 55.803 54.840 -0.244 0.000 0.747 330 L CB -0.544 41.316 42.059 -0.332 0.000 0.896 330 L HN 0.421 nan 8.230 nan 0.000 0.432 331 W N -0.011 121.017 121.300 -0.454 0.000 2.378 331 W HA -0.172 4.476 4.660 -0.020 0.000 0.313 331 W C 2.447 178.650 176.519 -0.526 0.000 1.197 331 W CA 1.330 58.413 57.345 -0.437 0.000 1.304 331 W CB -0.717 28.270 29.460 -0.787 0.000 1.148 331 W HN -0.126 nan 8.180 nan 0.000 0.494 332 V N 1.330 120.758 119.914 -0.810 0.000 2.759 332 V HA -0.200 3.907 4.120 -0.020 0.000 0.256 332 V C 2.088 177.933 176.094 -0.416 0.000 1.080 332 V CA 2.688 64.508 62.300 -0.799 0.000 1.101 332 V CB -0.911 30.346 31.823 -0.943 0.000 0.698 332 V HN 0.386 nan 8.190 nan 0.000 0.477 333 T N -3.118 111.255 114.554 -0.301 0.000 3.107 333 T HA 0.322 4.660 4.350 -0.020 0.000 0.249 333 T C 1.421 176.033 174.700 -0.147 0.000 1.096 333 T CA 0.654 62.638 62.100 -0.193 0.000 1.012 333 T CB 0.362 69.135 68.868 -0.159 0.000 0.977 333 T HN 1.140 nan 8.240 nan 0.000 0.527 334 G N 2.098 110.822 108.800 -0.127 0.000 2.143 334 G HA2 -0.274 3.674 3.960 -0.020 0.000 0.249 334 G HA3 -0.274 3.674 3.960 -0.020 0.000 0.249 334 G C 1.031 175.902 174.900 -0.048 0.000 0.981 334 G CA 0.038 45.107 45.100 -0.052 0.000 0.665 334 G HN 0.424 nan 8.290 nan 0.000 0.528 335 R N -0.686 119.734 120.500 -0.132 0.000 2.328 335 R HA 0.147 4.475 4.340 -0.020 0.000 0.207 335 R C 1.375 177.468 176.300 -0.345 0.000 1.056 335 R CA 0.665 56.604 56.100 -0.268 0.000 1.016 335 R CB -0.439 29.616 30.300 -0.408 0.000 0.872 335 R HN 0.525 nan 8.270 nan 0.000 0.471 336 F N 0.011 119.955 119.950 -0.010 0.000 2.664 336 F HA 0.133 4.646 4.527 -0.022 0.000 0.303 336 F C 1.425 177.315 175.800 0.151 0.000 1.092 336 F CA -0.452 57.586 58.000 0.062 0.000 1.305 336 F CB 0.246 39.256 39.000 0.016 0.000 1.054 336 F HN -0.146 nan 8.300 nan 0.000 0.565 337 D N 0.767 121.291 120.400 0.206 0.000 2.126 337 D HA -0.209 4.419 4.640 -0.020 0.000 0.190 337 D C 1.503 177.877 176.300 0.125 0.000 1.001 337 D CA 1.689 55.777 54.000 0.147 0.000 0.841 337 D CB -0.159 40.678 40.800 0.061 0.000 0.949 337 D HN 0.241 nan 8.370 nan 0.000 0.446 338 D N -0.598 119.857 120.400 0.092 0.000 2.363 338 D HA -0.000 4.628 4.640 -0.020 0.000 0.226 338 D C 1.335 177.688 176.300 0.089 0.000 1.020 338 D CA 0.181 54.220 54.000 0.066 0.000 0.892 338 D CB 0.038 40.858 40.800 0.033 0.000 0.900 338 D HN 0.330 nan 8.370 nan 0.000 0.531 339 M N -0.826 118.881 119.600 0.179 0.000 2.431 339 M HA 0.168 4.636 4.480 -0.020 0.000 0.237 339 M C 1.036 177.361 176.300 0.042 0.000 1.130 339 M CA 0.073 55.492 55.300 0.199 0.000 1.002 339 M CB 0.944 33.804 32.600 0.433 0.000 1.524 339 M HN 0.047 nan 8.290 nan 0.000 0.482 340 G N 0.126 108.940 108.800 0.024 0.000 2.157 340 G HA2 -0.271 3.677 3.960 -0.020 0.000 0.248 340 G HA3 -0.271 3.677 3.960 -0.020 0.000 0.248 340 G C -0.315 174.469 174.900 -0.192 0.000 0.979 340 G CA -0.362 44.670 45.100 -0.114 0.000 0.650 340 G HN 0.459 nan 8.290 nan 0.000 0.529 341 Y N 1.880 122.180 120.300 -0.001 0.000 2.304 341 Y HA 0.495 5.033 4.550 -0.020 0.000 0.328 341 Y C -1.144 174.811 175.900 0.093 0.000 1.123 341 Y CA -1.687 56.398 58.100 -0.026 0.000 1.218 341 Y CB 0.983 39.353 38.460 -0.150 0.000 1.207 341 Y HN 0.048 nan 8.280 nan 0.000 0.495 342 P HA 0.261 nan 4.420 nan 0.000 0.277 342 P C -0.806 176.656 177.300 0.269 0.000 1.240 342 P CA -0.591 62.624 63.100 0.193 0.000 0.798 342 P CB 1.163 32.946 31.700 0.138 0.000 0.979 343 R N 1.888 122.414 120.500 0.044 0.000 2.531 343 R HA 0.344 4.671 4.340 -0.020 0.000 0.273 343 R C -1.827 174.177 176.300 -0.493 0.000 1.070 343 R CA -1.646 54.313 56.100 -0.235 0.000 1.112 343 R CB -0.058 30.093 30.300 -0.249 0.000 1.049 343 R HN 0.456 nan 8.270 nan 0.000 0.508 344 P HA -0.018 nan 4.420 nan 0.000 0.271 344 P C -0.857 175.985 177.300 -0.764 0.000 1.218 344 P CA 0.083 62.432 63.100 -1.251 0.000 0.780 344 P CB 0.600 31.008 31.700 -2.153 0.000 0.901 345 Q N 1.769 121.305 119.800 -0.440 0.000 2.297 345 Q HA 0.258 4.586 4.340 -0.020 0.000 0.265 345 Q C -0.399 175.628 176.000 0.046 0.000 0.904 345 Q CA 0.019 55.747 55.803 -0.125 0.000 0.969 345 Q CB -0.605 28.159 28.738 0.042 0.000 1.115 345 Q HN 0.508 nan 8.270 nan 0.000 0.433 346 F N -2.655 117.252 119.950 -0.072 0.000 2.713 346 F HA 0.464 4.978 4.527 -0.021 0.000 0.311 346 F C -1.150 174.666 175.800 0.026 0.000 1.141 346 F CA -1.852 56.137 58.000 -0.019 0.000 0.939 346 F CB 0.707 39.706 39.000 -0.001 0.000 1.325 346 F HN -0.138 nan 8.300 nan 0.000 0.453 347 D N 0.939 121.499 120.400 0.267 0.000 2.487 347 D HA 0.599 5.227 4.640 -0.020 0.000 0.262 347 D C 1.040 177.527 176.300 0.311 0.000 1.130 347 D CA -0.252 53.886 54.000 0.229 0.000 1.038 347 D CB 0.881 41.754 40.800 0.121 0.000 1.142 347 D HN 0.812 nan 8.370 nan 0.000 0.575 348 A N -0.091 122.895 122.820 0.276 0.000 1.908 348 A HA -0.209 4.099 4.320 -0.020 0.000 0.218 348 A C 1.643 179.216 177.584 -0.018 0.000 1.181 348 A CA 1.850 53.896 52.037 0.016 0.000 0.627 348 A CB -0.820 18.267 19.000 0.144 0.000 0.818 348 A HN 0.604 nan 8.150 nan 0.000 0.445 349 D N -0.619 119.807 120.400 0.042 0.000 2.123 349 D HA -0.114 4.514 4.640 -0.020 0.000 0.200 349 D C 2.221 178.528 176.300 0.012 0.000 0.976 349 D CA 1.345 55.357 54.000 0.021 0.000 0.831 349 D CB -0.411 40.407 40.800 0.030 0.000 0.974 349 D HN 0.630 nan 8.370 nan 0.000 0.469 350 Q N 0.210 120.039 119.800 0.048 0.000 2.084 350 Q HA -0.061 4.267 4.340 -0.020 0.000 0.202 350 Q C 2.275 178.225 176.000 -0.085 0.000 0.978 350 Q CA 1.367 57.182 55.803 0.020 0.000 0.844 350 Q CB -0.264 28.531 28.738 0.095 0.000 0.898 350 Q HN 0.263 nan 8.270 nan 0.000 0.426 351 G N 0.788 109.548 108.800 -0.066 0.000 2.421 351 G HA2 -0.245 3.702 3.960 -0.020 0.000 0.216 351 G HA3 -0.245 3.702 3.960 -0.020 0.000 0.216 351 G C 1.509 176.316 174.900 -0.155 0.000 1.171 351 G CA 0.873 45.808 45.100 -0.275 0.000 0.775 351 G HN 0.421 nan 8.290 nan 0.000 0.543 352 A N 1.345 124.114 122.820 -0.084 0.000 1.883 352 A HA -0.126 4.181 4.320 -0.020 0.000 0.217 352 A C 2.292 179.828 177.584 -0.080 0.000 1.186 352 A CA 1.960 53.948 52.037 -0.082 0.000 0.624 352 A CB -0.521 18.449 19.000 -0.051 0.000 0.822 352 A HN 0.350 nan 8.150 nan 0.000 0.444 353 N N 0.409 119.069 118.700 -0.067 0.000 2.166 353 N HA -0.117 4.610 4.740 -0.020 0.000 0.186 353 N C 1.870 177.335 175.510 -0.075 0.000 1.019 353 N CA 1.536 54.552 53.050 -0.056 0.000 0.856 353 N CB -0.560 37.904 38.487 -0.038 0.000 0.993 353 N HN 0.494 nan 8.380 nan 0.000 0.426 354 A N 0.743 123.494 122.820 -0.115 0.000 1.898 354 A HA -0.059 4.248 4.320 -0.020 0.000 0.216 354 A C 2.541 180.058 177.584 -0.113 0.000 1.181 354 A CA 1.188 53.149 52.037 -0.127 0.000 0.620 354 A CB -0.753 18.122 19.000 -0.208 0.000 0.819 354 A HN 0.095 nan 8.150 nan 0.000 0.442 355 V N 0.282 120.117 119.914 -0.132 0.000 2.295 355 V HA -0.280 3.827 4.120 -0.020 0.000 0.246 355 V C 2.557 178.605 176.094 -0.078 0.000 1.049 355 V CA 2.449 64.678 62.300 -0.118 0.000 1.024 355 V CB -0.650 31.076 31.823 -0.163 0.000 0.648 355 V HN 0.703 nan 8.190 nan 0.000 0.447 356 K N -0.070 120.290 120.400 -0.066 0.000 2.026 356 K HA -0.232 4.076 4.320 -0.020 0.000 0.208 356 K C 1.848 178.428 176.600 -0.034 0.000 1.048 356 K CA 1.969 58.231 56.287 -0.042 0.000 0.929 356 K CB -0.258 32.222 32.500 -0.033 0.000 0.713 356 K HN 0.426 nan 8.250 nan 0.000 0.439 357 D N 0.218 120.594 120.400 -0.039 0.000 2.178 357 D HA -0.134 4.493 4.640 -0.020 0.000 0.201 357 D C 1.346 177.630 176.300 -0.027 0.000 0.980 357 D CA 1.283 55.265 54.000 -0.030 0.000 0.842 357 D CB -0.054 40.726 40.800 -0.034 0.000 0.948 357 D HN 0.370 nan 8.370 nan 0.000 0.472 358 A N -0.628 122.171 122.820 -0.034 0.000 2.278 358 A HA 0.454 4.762 4.320 -0.020 0.000 0.212 358 A C 1.666 179.240 177.584 -0.018 0.000 1.213 358 A CA 0.929 52.951 52.037 -0.026 0.000 0.840 358 A CB -0.096 18.885 19.000 -0.032 0.000 0.866 358 A HN 0.242 nan 8.150 nan 0.000 0.489 359 G N -2.119 106.670 108.800 -0.018 0.000 2.179 359 G HA2 -0.026 3.922 3.960 -0.020 0.000 0.220 359 G HA3 -0.026 3.922 3.960 -0.020 0.000 0.220 359 G C 0.711 175.604 174.900 -0.011 0.000 0.990 359 G CA 0.151 45.245 45.100 -0.010 0.000 0.646 359 G HN 1.297 nan 8.290 nan 0.000 0.517 360 G N -0.695 108.091 108.800 -0.024 0.000 2.588 360 G HA2 0.608 4.555 3.960 -0.020 0.000 0.281 360 G HA3 0.608 4.555 3.960 -0.020 0.000 0.281 360 G C -0.064 174.823 174.900 -0.022 0.000 1.236 360 G CA -0.568 44.516 45.100 -0.027 0.000 0.969 360 G HN 0.367 nan 8.290 nan 0.000 0.504 361 I N 0.299 120.857 120.570 -0.019 0.000 2.493 361 I HA 0.339 4.497 4.170 -0.020 0.000 0.298 361 I C -0.479 175.632 176.117 -0.010 0.000 0.998 361 I CA -0.827 60.468 61.300 -0.008 0.000 1.137 361 I CB 1.689 39.692 38.000 0.004 0.000 1.310 361 I HN 0.118 nan 8.210 nan 0.000 0.445 362 I N 4.337 124.908 120.570 0.002 0.000 2.339 362 I HA 0.318 4.476 4.170 -0.020 0.000 0.290 362 I C 0.380 176.521 176.117 0.039 0.000 0.994 362 I CA -0.503 60.806 61.300 0.015 0.000 1.191 362 I CB 1.163 39.167 38.000 0.008 0.000 1.343 362 I HN 0.641 nan 8.210 nan 0.000 0.458 363 E N 6.954 127.201 120.200 0.077 0.000 2.242 363 E HA 0.527 4.865 4.350 -0.020 0.000 0.275 363 E C -1.248 175.419 176.600 0.111 0.000 1.002 363 E CA -0.670 55.769 56.400 0.064 0.000 0.841 363 E CB 1.293 31.023 29.700 0.050 0.000 1.109 363 E HN 0.328 nan 8.360 nan 0.000 0.394 364 M N 3.370 122.989 119.600 0.031 0.000 2.151 364 M HA 0.268 4.736 4.480 -0.020 0.000 0.290 364 M C -1.221 175.076 176.300 -0.004 0.000 0.965 364 M CA -0.699 54.613 55.300 0.020 0.000 0.930 364 M CB 1.091 33.608 32.600 -0.139 0.000 1.560 364 M HN 0.592 nan 8.290 nan 0.000 0.438 365 H N 1.319 120.404 119.070 0.025 0.000 2.546 365 H HA 0.575 5.117 4.556 -0.023 0.000 0.365 365 H C -0.199 175.174 175.328 0.076 0.000 1.220 365 H CA 0.305 56.340 56.048 -0.021 0.000 1.386 365 H CB 0.738 30.448 29.762 -0.088 0.000 1.510 365 H HN 0.642 nan 8.280 nan 0.000 0.591 366 H N -1.810 117.361 119.070 0.168 0.000 2.946 366 H HA 0.636 5.179 4.556 -0.021 0.000 0.365 366 H C 0.398 175.764 175.328 0.063 0.000 1.197 366 H CA -0.915 55.218 56.048 0.142 0.000 1.131 366 H CB 0.952 30.794 29.762 0.132 0.000 1.849 366 H HN 0.930 nan 8.280 nan 0.000 0.555 367 G N 0.106 109.034 108.800 0.214 0.000 2.741 367 G HA2 -0.060 3.888 3.960 -0.020 0.000 0.222 367 G HA3 -0.060 3.888 3.960 -0.020 0.000 0.222 367 G C -0.721 174.169 174.900 -0.017 0.000 1.364 367 G CA -0.268 44.895 45.100 0.105 0.000 0.866 367 G HN 0.873 nan 8.290 nan 0.000 0.555 368 S N -0.020 115.660 115.700 -0.033 0.000 2.681 368 S HA 0.646 5.103 4.470 -0.020 0.000 0.299 368 S C -0.123 174.404 174.600 -0.121 0.000 1.113 368 S CA -0.739 57.425 58.200 -0.059 0.000 1.013 368 S CB 1.116 64.325 63.200 0.015 0.000 1.076 368 S HN 0.623 nan 8.310 nan 0.000 0.534 369 H N 2.122 121.188 119.070 -0.006 0.000 2.767 369 H HA 0.232 4.775 4.556 -0.022 0.000 0.316 369 H C 0.652 175.942 175.328 -0.064 0.000 1.059 369 H CA 0.538 56.556 56.048 -0.049 0.000 1.461 369 H CB 0.613 30.367 29.762 -0.013 0.000 1.475 369 H HN 0.755 nan 8.280 nan 0.000 0.531 370 T N -0.168 114.387 114.554 0.002 0.000 3.541 370 T HA 0.112 4.450 4.350 -0.020 0.000 0.309 370 T C 0.066 174.712 174.700 -0.090 0.000 0.973 370 T CA -0.757 61.326 62.100 -0.028 0.000 0.993 370 T CB 0.013 68.868 68.868 -0.022 0.000 1.206 370 T HN 0.303 nan 8.240 nan 0.000 0.489 371 E N 1.919 121.999 120.200 -0.200 0.000 2.465 371 E HA 0.180 4.518 4.350 -0.020 0.000 0.260 371 E C 0.823 177.336 176.600 -0.145 0.000 0.980 371 E CA 0.229 56.441 56.400 -0.313 0.000 0.927 371 E CB 0.724 29.877 29.700 -0.912 0.000 0.934 371 E HN 0.412 nan 8.360 nan 0.000 0.459 372 K N 1.297 121.646 120.400 -0.086 0.000 2.353 372 K HA 0.256 4.564 4.320 -0.020 0.000 0.195 372 K C -0.227 176.354 176.600 -0.032 0.000 1.031 372 K CA -0.015 56.247 56.287 -0.040 0.000 1.079 372 K CB 1.004 33.491 32.500 -0.021 0.000 0.857 372 K HN 0.263 nan 8.250 nan 0.000 0.535 373 V N 0.035 119.935 119.914 -0.022 0.000 3.278 373 V HA 0.245 4.353 4.120 -0.020 0.000 0.288 373 V C -1.994 174.127 176.094 0.045 0.000 1.514 373 V CA -0.900 61.373 62.300 -0.045 0.000 1.051 373 V CB 2.390 34.094 31.823 -0.198 0.000 1.163 373 V HN -0.273 nan 8.190 nan 0.000 0.458 374 V N 4.275 124.220 119.914 0.053 0.000 2.409 374 V HA 0.542 4.650 4.120 -0.020 0.000 0.291 374 V C -1.257 174.843 176.094 0.010 0.000 1.020 374 V CA -0.538 61.876 62.300 0.190 0.000 0.848 374 V CB 1.521 33.549 31.823 0.343 0.000 0.990 374 V HN 0.748 nan 8.190 nan 0.000 0.430 375 Y N 4.715 125.124 120.300 0.181 0.000 2.328 375 Y HA 0.577 5.140 4.550 0.021 0.000 0.337 375 Y C 0.336 176.311 175.900 0.126 0.000 1.008 375 Y CA -0.632 57.550 58.100 0.137 0.000 1.129 375 Y CB 1.545 40.075 38.460 0.117 0.000 1.185 375 Y HN 0.463 nan 8.280 nan 0.000 0.476 376 I N 4.042 124.764 120.570 0.253 0.000 2.337 376 I HA 0.170 4.327 4.170 -0.020 0.000 0.285 376 I C -0.442 175.799 176.117 0.207 0.000 1.041 376 I CA -0.650 60.759 61.300 0.183 0.000 1.199 376 I CB 0.698 38.761 38.000 0.104 0.000 1.370 376 I HN 0.556 nan 8.210 nan 0.000 0.470 377 N N 6.959 125.794 118.700 0.225 0.000 2.422 377 N HA 0.282 5.010 4.740 -0.020 0.000 0.264 377 N C 0.132 175.831 175.510 0.315 0.000 1.063 377 N CA -0.127 53.071 53.050 0.246 0.000 0.959 377 N CB 1.007 39.653 38.487 0.266 0.000 1.087 377 N HN 0.561 nan 8.380 nan 0.000 0.483 378 L N 2.467 123.835 121.223 0.241 0.000 2.728 378 L HA 0.292 4.619 4.340 -0.020 0.000 0.238 378 L C -0.218 176.743 176.870 0.152 0.000 1.143 378 L CA -0.267 54.717 54.840 0.240 0.000 0.937 378 L CB 0.038 42.183 42.059 0.143 0.000 1.225 378 L HN 0.399 nan 8.230 nan 0.000 0.507 379 L N 1.541 122.804 121.223 0.067 0.000 2.342 379 L HA 0.295 4.622 4.340 -0.020 0.000 0.285 379 L C 0.916 177.444 176.870 -0.570 0.000 1.095 379 L CA 0.210 54.963 54.840 -0.146 0.000 0.843 379 L CB 0.786 42.781 42.059 -0.107 0.000 1.201 379 L HN 0.030 nan 8.230 nan 0.000 0.445 380 A N 3.924 126.380 122.820 -0.607 0.000 2.540 380 A HA 0.136 4.444 4.320 -0.020 0.000 0.239 380 A C 1.006 177.881 177.584 -1.181 0.000 1.061 380 A CA -0.002 51.384 52.037 -1.085 0.000 0.758 380 A CB -0.215 18.517 19.000 -0.446 0.000 0.991 380 A HN 0.904 nan 8.150 nan 0.000 0.502 381 N N -0.388 117.157 118.700 -1.924 0.000 2.741 381 N HA -0.129 4.599 4.740 -0.020 0.000 0.251 381 N C -0.471 174.767 175.510 -0.452 0.000 1.112 381 N CA 1.678 54.167 53.050 -0.935 0.000 0.750 381 N CB -0.881 37.344 38.487 -0.436 0.000 1.119 381 N HN 0.728 nan 8.380 nan 0.000 0.561 382 K N -0.236 119.884 120.400 -0.468 0.000 2.395 382 K HA 0.728 5.036 4.320 -0.020 0.000 0.247 382 K C 0.285 176.993 176.600 0.180 0.000 0.973 382 K CA -0.369 55.859 56.287 -0.098 0.000 0.828 382 K CB 2.699 35.124 32.500 -0.125 0.000 1.272 382 K HN 0.049 nan 8.250 nan 0.000 0.439 383 T N -0.077 114.573 114.554 0.161 0.000 2.731 383 T HA 0.676 5.014 4.350 -0.020 0.000 0.300 383 T C -1.616 173.140 174.700 0.094 0.000 1.283 383 T CA -0.631 61.589 62.100 0.201 0.000 1.005 383 T CB 0.975 69.972 68.868 0.215 0.000 1.420 383 T HN 0.348 nan 8.240 nan 0.000 0.503 384 L N 1.968 123.237 121.223 0.077 0.000 2.354 384 L HA 0.665 4.993 4.340 -0.020 0.000 0.269 384 L C -0.262 176.628 176.870 0.033 0.000 1.005 384 L CA -1.026 53.823 54.840 0.015 0.000 0.819 384 L CB 2.024 44.058 42.059 -0.042 0.000 1.311 384 L HN 0.570 nan 8.230 nan 0.000 0.423 385 E N 1.554 121.763 120.200 0.015 0.000 2.222 385 E HA 0.457 4.794 4.350 -0.020 0.000 0.267 385 E C -2.419 174.194 176.600 0.021 0.000 0.963 385 E CA -1.964 54.450 56.400 0.023 0.000 0.837 385 E CB 1.199 30.908 29.700 0.016 0.000 1.183 385 E HN 0.252 nan 8.360 nan 0.000 0.403 386 P HA 0.104 nan 4.420 nan 0.000 0.271 386 P C -0.367 176.938 177.300 0.008 0.000 1.216 386 P CA -0.081 63.029 63.100 0.017 0.000 0.776 386 P CB 0.411 32.116 31.700 0.009 0.000 0.881 387 N N 1.803 120.507 118.700 0.006 0.000 2.623 387 N HA 0.023 4.751 4.740 -0.020 0.000 0.256 387 N C 0.858 176.366 175.510 -0.004 0.000 1.045 387 N CA -0.456 52.597 53.050 0.006 0.000 0.863 387 N CB 0.655 39.150 38.487 0.014 0.000 1.182 387 N HN 0.420 nan 8.380 nan 0.000 0.523 388 E N 1.727 121.922 120.200 -0.008 0.000 2.331 388 E HA -0.190 4.148 4.350 -0.020 0.000 0.199 388 E C -0.034 176.564 176.600 -0.003 0.000 1.008 388 E CA 1.265 57.654 56.400 -0.019 0.000 0.843 388 E CB -0.175 29.522 29.700 -0.006 0.000 0.761 388 E HN 0.577 nan 8.360 nan 0.000 0.507 389 N N 0.139 118.844 118.700 0.008 0.000 2.299 389 N HA -0.001 4.726 4.740 -0.020 0.000 0.187 389 N C -0.462 175.053 175.510 0.008 0.000 1.099 389 N CA 0.350 53.407 53.050 0.011 0.000 0.867 389 N CB 0.575 39.072 38.487 0.017 0.000 0.974 389 N HN 0.020 nan 8.380 nan 0.000 0.477 390 D N 0.882 121.286 120.400 0.006 0.000 2.752 390 D HA 0.057 4.685 4.640 -0.020 0.000 0.242 390 D C -1.027 175.279 176.300 0.010 0.000 1.295 390 D CA -0.282 53.725 54.000 0.012 0.000 0.846 390 D CB 0.080 40.894 40.800 0.024 0.000 1.454 390 D HN -0.004 nan 8.370 nan 0.000 0.535 391 Q N 1.742 121.532 119.800 -0.018 0.000 2.394 391 Q HA 0.432 4.760 4.340 -0.020 0.000 0.248 391 Q C 0.421 176.391 176.000 -0.050 0.000 0.992 391 Q CA -0.177 55.597 55.803 -0.049 0.000 0.888 391 Q CB 1.464 30.140 28.738 -0.105 0.000 1.257 391 Q HN 0.373 nan 8.270 nan 0.000 0.462 392 R N 0.820 121.289 120.500 -0.051 0.000 2.643 392 R HA 0.370 4.698 4.340 -0.020 0.000 0.269 392 R C -1.746 174.552 176.300 -0.005 0.000 1.037 392 R CA -0.693 55.412 56.100 0.008 0.000 0.894 392 R CB 0.336 30.784 30.300 0.247 0.000 1.238 392 R HN 0.376 nan 8.270 nan 0.000 0.459 393 F N 1.838 121.862 119.950 0.124 0.000 2.412 393 F HA 0.464 4.980 4.527 -0.019 0.000 0.348 393 F C 0.620 176.514 175.800 0.157 0.000 1.102 393 F CA -0.529 57.538 58.000 0.112 0.000 1.196 393 F CB 0.885 39.938 39.000 0.089 0.000 1.144 393 F HN 0.236 nan 8.300 nan 0.000 0.541 394 I N 4.217 124.988 120.570 0.335 0.000 2.466 394 I HA 0.353 4.511 4.170 -0.020 0.000 0.289 394 I C -0.855 175.368 176.117 0.176 0.000 1.026 394 I CA -0.742 60.711 61.300 0.256 0.000 1.078 394 I CB 1.556 39.667 38.000 0.186 0.000 1.249 394 I HN 0.128 nan 8.210 nan 0.000 0.429 395 V N 4.978 124.988 119.914 0.160 0.000 2.407 395 V HA 0.333 4.441 4.120 -0.020 0.000 0.291 395 V C -0.349 175.803 176.094 0.097 0.000 1.018 395 V CA -0.749 61.612 62.300 0.101 0.000 0.842 395 V CB 2.087 33.956 31.823 0.076 0.000 0.996 395 V HN 0.538 nan 8.190 nan 0.000 0.426 396 D N 4.374 124.770 120.400 -0.007 0.000 2.468 396 D HA 0.200 4.828 4.640 -0.020 0.000 0.218 396 D C 1.300 177.410 176.300 -0.316 0.000 1.155 396 D CA 0.220 54.114 54.000 -0.177 0.000 0.924 396 D CB 1.756 42.291 40.800 -0.443 0.000 1.029 396 D HN 0.716 nan 8.370 nan 0.000 0.515 397 G N 2.265 111.042 108.800 -0.040 0.000 2.450 397 G HA2 -0.252 3.696 3.960 -0.020 0.000 0.220 397 G HA3 -0.252 3.696 3.960 -0.020 0.000 0.220 397 G C 1.423 176.237 174.900 -0.144 0.000 1.130 397 G CA 0.119 45.207 45.100 -0.020 0.000 0.760 397 G HN 0.617 nan 8.290 nan 0.000 0.557 398 W N 0.852 122.136 121.300 -0.027 0.000 2.421 398 W HA 0.208 4.849 4.660 -0.030 0.000 0.270 398 W C 1.969 178.449 176.519 -0.066 0.000 1.233 398 W CA 0.787 58.106 57.345 -0.042 0.000 1.226 398 W CB -0.888 28.564 29.460 -0.014 0.000 1.121 398 W HN 0.289 nan 8.180 nan 0.000 0.579 399 A N 1.600 123.834 122.820 -0.977 0.000 2.014 399 A HA 0.166 4.473 4.320 -0.020 0.000 0.218 399 A C 2.349 179.709 177.584 -0.374 0.000 1.163 399 A CA 2.068 53.602 52.037 -0.839 0.000 0.652 399 A CB -0.862 17.496 19.000 -1.070 0.000 0.808 399 A HN 0.305 nan 8.150 nan 0.000 0.449 400 A N 0.259 122.731 122.820 -0.580 0.000 1.873 400 A HA -0.174 4.134 4.320 -0.020 0.000 0.215 400 A C 1.801 179.228 177.584 -0.261 0.000 1.186 400 A CA 1.701 53.336 52.037 -0.670 0.000 0.616 400 A CB -0.508 17.753 19.000 -1.232 0.000 0.823 400 A HN 0.452 nan 8.150 nan 0.000 0.442 401 D N -0.462 119.833 120.400 -0.174 0.000 2.117 401 D HA -0.167 4.460 4.640 -0.020 0.000 0.197 401 D C 1.886 178.160 176.300 -0.043 0.000 0.987 401 D CA 1.582 55.545 54.000 -0.061 0.000 0.829 401 D CB -0.219 40.582 40.800 0.002 0.000 0.961 401 D HN 0.597 nan 8.370 nan 0.000 0.460 402 K N -0.035 120.341 120.400 -0.040 0.000 2.103 402 K HA -0.139 4.168 4.320 -0.020 0.000 0.207 402 K C 1.264 177.670 176.600 -0.324 0.000 1.048 402 K CA 0.984 57.193 56.287 -0.131 0.000 0.930 402 K CB -0.132 32.308 32.500 -0.100 0.000 0.716 402 K HN 0.041 nan 8.250 nan 0.000 0.444 403 F N 0.336 120.240 119.950 -0.076 0.000 2.645 403 F HA 0.266 4.779 4.527 -0.023 0.000 0.300 403 F C 1.111 176.882 175.800 -0.049 0.000 1.115 403 F CA 0.357 58.323 58.000 -0.056 0.000 1.355 403 F CB 0.715 39.667 39.000 -0.081 0.000 1.026 403 F HN 0.235 nan 8.300 nan 0.000 0.536 404 G N 1.294 110.115 108.800 0.034 0.000 2.283 404 G HA2 -0.304 3.643 3.960 -0.020 0.000 0.280 404 G HA3 -0.304 3.643 3.960 -0.020 0.000 0.280 404 G C 0.331 175.250 174.900 0.031 0.000 1.029 404 G CA -0.011 45.103 45.100 0.023 0.000 0.840 404 G HN 0.325 nan 8.290 nan 0.000 0.505 405 L N -0.473 120.758 121.223 0.013 0.000 2.475 405 L HA 0.328 4.655 4.340 -0.020 0.000 0.253 405 L C 0.806 177.683 176.870 0.011 0.000 1.198 405 L CA -0.686 54.161 54.840 0.013 0.000 0.814 405 L CB 0.386 42.421 42.059 -0.039 0.000 1.134 405 L HN 0.122 nan 8.230 nan 0.000 0.478 406 D N 0.624 121.050 120.400 0.043 0.000 2.359 406 D HA 0.082 4.710 4.640 -0.020 0.000 0.250 406 D C 0.853 177.197 176.300 0.075 0.000 1.264 406 D CA -0.132 53.894 54.000 0.043 0.000 0.911 406 D CB 1.332 42.157 40.800 0.041 0.000 1.056 406 D HN 0.234 nan 8.370 nan 0.000 0.499 407 V N 6.006 125.945 119.914 0.042 0.000 2.295 407 V HA -0.159 3.949 4.120 -0.020 0.000 0.246 407 V C -0.696 175.476 176.094 0.130 0.000 1.049 407 V CA 1.413 63.749 62.300 0.061 0.000 1.024 407 V CB -1.248 30.578 31.823 0.004 0.000 0.648 407 V HN 0.501 nan 8.190 nan 0.000 0.447 408 P HA -0.196 nan 4.420 nan 0.000 0.215 408 P C 1.764 179.114 177.300 0.082 0.000 1.157 408 P CA 1.575 64.712 63.100 0.062 0.000 0.868 408 P CB -0.051 31.669 31.700 0.033 0.000 0.788 409 K N -1.093 119.363 120.400 0.093 0.000 2.032 409 K HA -0.205 4.102 4.320 -0.020 0.000 0.209 409 K C 2.068 178.765 176.600 0.161 0.000 1.048 409 K CA 1.481 57.834 56.287 0.110 0.000 0.927 409 K CB -0.726 31.826 32.500 0.087 0.000 0.712 409 K HN 0.017 nan 8.250 nan 0.000 0.441 410 F N 1.525 121.489 119.950 0.023 0.000 2.102 410 F HA -0.182 4.331 4.527 -0.024 0.000 0.298 410 F C 1.718 177.498 175.800 -0.034 0.000 1.105 410 F CA 1.422 59.419 58.000 -0.004 0.000 1.239 410 F CB -0.167 38.812 39.000 -0.033 0.000 0.991 410 F HN -0.031 nan 8.300 nan 0.000 0.474 411 L N 0.039 121.343 121.223 0.135 0.000 2.093 411 L HA -0.206 4.122 4.340 -0.020 0.000 0.208 411 L C 2.462 179.235 176.870 -0.161 0.000 1.085 411 L CA 1.157 55.966 54.840 -0.051 0.000 0.755 411 L CB -0.622 41.470 42.059 0.054 0.000 0.904 411 L HN 0.243 nan 8.230 nan 0.000 0.435 412 I N -0.150 120.376 120.570 -0.074 0.000 2.252 412 I HA -0.247 3.911 4.170 -0.020 0.000 0.245 412 I C 2.778 178.886 176.117 -0.015 0.000 1.102 412 I CA 1.053 62.320 61.300 -0.054 0.000 1.385 412 I CB -0.404 37.605 38.000 0.015 0.000 1.064 412 I HN 0.188 nan 8.210 nan 0.000 0.414 413 A N 0.779 123.593 122.820 -0.010 0.000 1.933 413 A HA -0.136 4.172 4.320 -0.020 0.000 0.218 413 A C 2.529 180.086 177.584 -0.045 0.000 1.175 413 A CA 1.755 53.818 52.037 0.043 0.000 0.628 413 A CB -0.669 18.310 19.000 -0.036 0.000 0.814 413 A HN 0.430 nan 8.150 nan 0.000 0.444 414 A N -0.161 122.491 122.820 -0.281 0.000 1.898 414 A HA 0.210 4.518 4.320 -0.020 0.000 0.216 414 A C 2.488 179.991 177.584 -0.134 0.000 1.181 414 A CA 1.902 53.752 52.037 -0.313 0.000 0.620 414 A CB -0.935 17.772 19.000 -0.488 0.000 0.819 414 A HN 0.980 nan 8.150 nan 0.000 0.442 415 A N -0.006 122.736 122.820 -0.131 0.000 1.877 415 A HA 0.164 4.472 4.320 -0.020 0.000 0.216 415 A C 2.514 180.229 177.584 0.218 0.000 1.186 415 A CA 2.089 54.117 52.037 -0.014 0.000 0.620 415 A CB -1.079 17.735 19.000 -0.311 0.000 0.822 415 A HN 1.069 nan 8.150 nan 0.000 0.443 416 A N -1.022 121.872 122.820 0.125 0.000 1.933 416 A HA -0.080 4.228 4.320 -0.020 0.000 0.218 416 A C 2.283 179.886 177.584 0.032 0.000 1.175 416 A CA 2.308 54.408 52.037 0.105 0.000 0.628 416 A CB -1.239 17.840 19.000 0.131 0.000 0.814 416 A HN 0.448 nan 8.150 nan 0.000 0.444 417 T N -0.253 114.350 114.554 0.082 0.000 2.643 417 T HA -0.140 4.198 4.350 -0.020 0.000 0.264 417 T C 1.899 176.549 174.700 -0.083 0.000 1.045 417 T CA 1.723 63.846 62.100 0.039 0.000 1.155 417 T CB -0.549 68.407 68.868 0.147 0.000 0.863 417 T HN 0.160 nan 8.240 nan 0.000 0.420 418 V N 1.512 121.362 119.914 -0.107 0.000 2.332 418 V HA -0.218 3.890 4.120 -0.020 0.000 0.248 418 V C 2.478 178.505 176.094 -0.112 0.000 1.055 418 V CA 1.809 63.990 62.300 -0.199 0.000 1.038 418 V CB -0.697 31.062 31.823 -0.107 0.000 0.651 418 V HN 0.543 nan 8.190 nan 0.000 0.450 419 E N -0.265 119.921 120.200 -0.022 0.000 2.038 419 E HA -0.241 4.097 4.350 -0.020 0.000 0.195 419 E C 2.201 178.744 176.600 -0.095 0.000 1.000 419 E CA 1.689 58.050 56.400 -0.064 0.000 0.803 419 E CB -0.256 29.461 29.700 0.029 0.000 0.750 419 E HN 0.515 nan 8.360 nan 0.000 0.448 420 M N 0.283 119.816 119.600 -0.111 0.000 2.460 420 M HA -0.082 4.385 4.480 -0.020 0.000 0.263 420 M C 1.694 177.917 176.300 -0.128 0.000 1.071 420 M CA 0.895 56.108 55.300 -0.145 0.000 1.096 420 M CB 0.045 32.505 32.600 -0.234 0.000 1.408 420 M HN 0.113 nan 8.290 nan 0.000 0.463 421 L N -0.589 120.564 121.223 -0.117 0.000 2.591 421 L HA 0.175 4.503 4.340 -0.020 0.000 0.228 421 L C 1.388 178.215 176.870 -0.071 0.000 1.133 421 L CA 0.155 54.936 54.840 -0.098 0.000 0.880 421 L CB -0.399 41.595 42.059 -0.108 0.000 1.033 421 L HN 0.573 nan 8.230 nan 0.000 0.450 422 G N 0.061 108.814 108.800 -0.079 0.000 2.162 422 G HA2 -0.250 3.698 3.960 -0.020 0.000 0.260 422 G HA3 -0.250 3.698 3.960 -0.020 0.000 0.260 422 G C 0.651 175.518 174.900 -0.055 0.000 0.976 422 G CA 0.017 45.075 45.100 -0.069 0.000 0.655 422 G HN 0.511 nan 8.290 nan 0.000 0.533 423 G N 0.211 108.992 108.800 -0.032 0.000 2.683 423 G HA2 0.556 4.503 3.960 -0.020 0.000 0.260 423 G HA3 0.556 4.503 3.960 -0.020 0.000 0.260 423 G C -1.554 173.302 174.900 -0.073 0.000 1.238 423 G CA -0.140 44.994 45.100 0.057 0.000 0.934 423 G HN 0.366 nan 8.290 nan 0.000 0.534 424 P HA 0.267 nan 4.420 nan 0.000 0.287 424 P C -0.801 176.223 177.300 -0.460 0.000 1.281 424 P CA -0.329 62.658 63.100 -0.187 0.000 0.781 424 P CB 1.274 32.923 31.700 -0.086 0.000 0.903 425 K N 2.748 122.706 120.400 -0.737 0.000 2.751 425 K HA 0.193 4.500 4.320 -0.020 0.000 0.252 425 K C 0.169 176.356 176.600 -0.688 0.000 1.277 425 K CA -0.101 55.235 56.287 -1.585 0.000 1.226 425 K CB -0.416 31.154 32.500 -1.549 0.000 1.658 425 K HN 0.273 nan 8.250 nan 0.000 0.303 426 N N 1.380 119.919 118.700 -0.268 0.000 2.519 426 N HA 0.325 5.053 4.740 -0.020 0.000 0.286 426 N C -1.824 173.801 175.510 0.191 0.000 1.079 426 N CA -0.354 52.722 53.050 0.042 0.000 0.878 426 N CB 1.631 40.092 38.487 -0.042 0.000 1.375 426 N HN 0.285 nan 8.380 nan 0.000 0.514 427 A N 2.878 125.871 122.820 0.288 0.000 2.355 427 A HA 0.737 5.045 4.320 -0.020 0.000 0.324 427 A C -0.654 176.960 177.584 0.049 0.000 1.117 427 A CA -0.628 51.522 52.037 0.188 0.000 0.785 427 A CB 1.125 20.250 19.000 0.209 0.000 1.254 427 A HN 0.540 nan 8.150 nan 0.000 0.453 428 K N 1.761 122.140 120.400 -0.035 0.000 2.413 428 K HA 0.522 4.829 4.320 -0.020 0.000 0.257 428 K C -1.499 175.171 176.600 0.117 0.000 0.946 428 K CA -0.165 56.124 56.287 0.004 0.000 0.823 428 K CB 1.939 34.379 32.500 -0.100 0.000 1.109 428 K HN 0.629 nan 8.250 nan 0.000 0.427 429 I N 3.600 124.239 120.570 0.116 0.000 2.307 429 I HA 0.145 4.303 4.170 -0.020 0.000 0.289 429 I C -0.238 175.962 176.117 0.138 0.000 1.021 429 I CA -0.988 60.386 61.300 0.123 0.000 1.224 429 I CB 1.385 39.430 38.000 0.075 0.000 1.376 429 I HN 0.169 nan 8.210 nan 0.000 0.470 430 V N 7.515 127.530 119.914 0.168 0.000 2.432 430 V HA 0.273 4.381 4.120 -0.020 0.000 0.271 430 V C 0.133 176.286 176.094 0.098 0.000 1.046 430 V CA -0.413 61.968 62.300 0.136 0.000 0.945 430 V CB 1.488 33.392 31.823 0.136 0.000 0.992 430 V HN 0.489 nan 8.190 nan 0.000 0.471 431 V N 7.619 127.576 119.914 0.071 0.000 2.815 431 V HA 0.705 4.813 4.120 -0.020 0.000 0.314 431 V C -2.047 174.065 176.094 0.029 0.000 1.064 431 V CA -2.032 60.299 62.300 0.051 0.000 0.952 431 V CB 2.819 34.670 31.823 0.046 0.000 1.020 431 V HN 0.799 nan 8.190 nan 0.000 0.439 432 P HA 0.000 nan 4.420 nan 0.000 0.216 432 P CA 0.000 63.099 63.100 -0.003 0.000 0.800 432 P CB 0.000 31.689 31.700 -0.018 0.000 0.726