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 1w2w_1_B DATA FIRST_RESID 221 DATA SEQUENCE CPRXGHVFPL ETRPYNQGSR LTAYELVYDK IPSTLITDSS IAYRIRTSPI DATA SEQUENCE PIKAAFVGAD RIVRNGDTAN KIGTLQLAVI CKQFGIKFFV VAPKTTIDNV DATA SEQUENCE TETGDDIIVE ERNPEEFKVV TGTVINPENG SLILNESGEP ITGKVGIAPL DATA SEQUENCE EINVWNPAFD ITPHELIDGI ITEEGVFTKN SSGEFQLESL F 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 221 C HA 0.000 nan 4.460 nan 0.000 0.325 221 C C 0.000 174.998 174.990 0.014 0.000 1.270 221 C CA 0.000 59.025 59.018 0.011 0.000 1.963 221 C CB 0.000 27.744 27.740 0.007 0.000 2.134 222 P HA 0.655 nan 4.420 nan 0.000 0.272 222 P C -0.753 176.561 177.300 0.022 0.000 1.223 222 P CA -0.076 63.039 63.100 0.025 0.000 0.784 222 P CB 0.585 32.306 31.700 0.034 0.000 0.923 226 H N -1.137 117.843 119.070 -0.150 0.000 3.068 226 H HA 0.614 5.170 4.556 0.000 0.000 0.342 226 H C -1.543 173.567 175.328 -0.364 0.000 1.284 226 H CA -0.380 55.496 56.048 -0.286 0.000 1.181 226 H CB 2.408 31.921 29.762 -0.415 0.000 1.898 226 H HN 0.113 nan 8.280 nan 0.000 0.540 227 V N 3.750 123.356 119.914 -0.515 0.000 2.604 227 V HA 0.367 4.487 4.120 0.000 0.000 0.305 227 V C -0.782 175.094 176.094 -0.364 0.000 1.043 227 V CA -0.582 61.523 62.300 -0.326 0.000 0.888 227 V CB 1.587 33.304 31.823 -0.177 0.000 0.995 227 V HN 0.633 nan 8.190 nan 0.000 0.429 228 F N 5.437 125.453 119.950 0.109 0.000 2.363 228 F HA 0.421 4.948 4.527 0.000 0.000 0.366 228 F C -1.949 173.895 175.800 0.073 0.000 1.083 228 F CA -1.964 56.098 58.000 0.102 0.000 1.176 228 F CB 1.501 40.555 39.000 0.091 0.000 1.432 228 F HN 0.332 nan 8.300 nan 0.000 0.482 229 P HA 0.196 nan 4.420 nan 0.000 0.279 229 P C -0.566 176.820 177.300 0.142 0.000 1.239 229 P CA -0.211 62.976 63.100 0.146 0.000 0.789 229 P CB 1.641 33.401 31.700 0.101 0.000 0.933 230 L N 1.972 123.264 121.223 0.115 0.000 2.350 230 L HA 0.181 4.521 4.340 0.000 0.000 0.275 230 L C 2.210 179.122 176.870 0.069 0.000 1.099 230 L CA -0.334 54.559 54.840 0.088 0.000 0.808 230 L CB 0.526 42.633 42.059 0.080 0.000 1.149 230 L HN 0.553 nan 8.230 nan 0.000 0.442 231 E N 1.473 121.705 120.200 0.053 0.000 2.086 231 E HA -0.226 4.124 4.350 0.000 0.000 0.200 231 E C -0.170 176.448 176.600 0.030 0.000 1.012 231 E CA 1.736 58.158 56.400 0.036 0.000 0.812 231 E CB 0.142 29.852 29.700 0.018 0.000 0.743 231 E HN 0.853 nan 8.360 nan 0.000 0.453 232 T N 1.152 115.718 114.554 0.021 0.000 3.716 232 T HA -0.130 4.220 4.350 0.000 0.000 0.395 232 T C -0.290 174.402 174.700 -0.014 0.000 0.763 232 T CA 0.479 62.585 62.100 0.011 0.000 2.091 232 T CB -1.071 67.817 68.868 0.032 0.000 1.750 232 T HN 0.243 nan 8.240 nan 0.000 0.788 233 R N 1.654 122.121 120.500 -0.055 0.000 2.827 233 R HA 0.180 4.520 4.340 0.000 0.000 0.269 233 R C -1.120 175.098 176.300 -0.138 0.000 1.048 233 R CA -1.467 54.563 56.100 -0.117 0.000 1.173 233 R CB 0.003 30.193 30.300 -0.183 0.000 1.070 233 R HN 0.264 nan 8.270 nan 0.000 0.498 234 P HA -0.037 nan 4.420 nan 0.000 0.245 234 P C 0.908 178.169 177.300 -0.065 0.000 1.203 234 P CA 0.741 63.720 63.100 -0.200 0.000 0.792 234 P CB 0.043 31.576 31.700 -0.279 0.000 0.997 235 Y N 1.605 121.826 120.300 -0.133 0.000 2.457 235 Y HA 0.058 4.608 4.550 -0.000 0.000 0.292 235 Y C 0.243 176.099 175.900 -0.073 0.000 1.125 235 Y CA 0.605 58.648 58.100 -0.094 0.000 1.254 235 Y CB -0.219 38.184 38.460 -0.096 0.000 1.012 235 Y HN -0.143 nan 8.280 nan 0.000 0.555 236 N N 0.845 119.589 118.700 0.074 0.000 2.783 236 N HA -0.241 4.499 4.740 0.000 0.000 0.247 236 N C 0.454 176.033 175.510 0.114 0.000 1.089 236 N CA 1.147 54.216 53.050 0.032 0.000 0.690 236 N CB -1.621 36.831 38.487 -0.057 0.000 0.991 236 N HN 0.514 nan 8.380 nan 0.000 0.552 237 Q N -0.326 119.615 119.800 0.234 0.000 2.197 237 Q HA -0.037 4.303 4.340 0.000 0.000 0.207 237 Q C 2.161 178.228 176.000 0.112 0.000 0.984 237 Q CA 2.074 57.996 55.803 0.200 0.000 0.869 237 Q CB -0.304 28.502 28.738 0.112 0.000 0.906 237 Q HN 0.645 nan 8.270 nan 0.000 0.426 238 G N -0.328 108.522 108.800 0.084 0.000 2.404 238 G HA2 -0.238 3.722 3.960 0.000 0.000 0.214 238 G HA3 -0.238 3.722 3.960 0.000 0.000 0.214 238 G C 1.554 176.496 174.900 0.069 0.000 1.189 238 G CA 0.953 46.096 45.100 0.073 0.000 0.789 238 G HN 0.500 nan 8.290 nan 0.000 0.533 239 S N 0.060 115.791 115.700 0.052 0.000 2.414 239 S HA 0.085 4.555 4.470 0.000 0.000 0.227 239 S C 2.217 176.839 174.600 0.037 0.000 1.022 239 S CA 0.716 58.941 58.200 0.042 0.000 0.958 239 S CB -0.124 63.089 63.200 0.021 0.000 0.797 239 S HN 0.366 nan 8.310 nan 0.000 0.493 240 R N 0.154 120.669 120.500 0.025 0.000 2.156 240 R HA 0.382 4.722 4.340 0.000 0.000 0.207 240 R C 1.858 178.178 176.300 0.033 0.000 1.040 240 R CA 0.804 56.900 56.100 -0.007 0.000 1.013 240 R CB -0.121 30.144 30.300 -0.058 0.000 0.931 240 R HN 0.408 nan 8.270 nan 0.000 0.465 241 L N -1.620 119.657 121.223 0.090 0.000 2.541 241 L HA 0.154 4.494 4.340 0.000 0.000 0.187 241 L C 2.022 178.986 176.870 0.156 0.000 1.098 241 L CA 0.472 55.395 54.840 0.138 0.000 0.846 241 L CB -0.434 41.702 42.059 0.128 0.000 1.151 241 L HN -0.046 nan 8.230 nan 0.000 0.492 242 T N 0.681 115.301 114.554 0.110 0.000 2.746 242 T HA -0.127 4.223 4.350 0.000 0.000 0.267 242 T C 1.972 176.726 174.700 0.090 0.000 1.039 242 T CA 1.515 63.666 62.100 0.085 0.000 1.142 242 T CB -0.177 68.733 68.868 0.071 0.000 0.866 242 T HN 0.368 nan 8.240 nan 0.000 0.444 243 A N 0.487 123.369 122.820 0.103 0.000 1.933 243 A HA -0.121 4.199 4.320 0.000 0.000 0.218 243 A C 2.078 179.753 177.584 0.150 0.000 1.175 243 A CA 1.479 53.578 52.037 0.102 0.000 0.628 243 A CB -0.966 18.090 19.000 0.094 0.000 0.814 243 A HN 0.552 nan 8.150 nan 0.000 0.444 244 Y N 0.985 121.301 120.300 0.027 0.000 2.128 244 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 244 Y C 2.286 178.216 175.900 0.050 0.000 1.154 244 Y CA 1.993 60.113 58.100 0.034 0.000 1.149 244 Y CB -0.462 38.007 38.460 0.015 0.000 0.976 244 Y HN 0.499 nan 8.280 nan 0.000 0.505 245 E N -0.199 120.002 120.200 0.002 0.000 2.077 245 E HA -0.213 4.137 4.350 0.000 0.000 0.193 245 E C 2.283 178.875 176.600 -0.014 0.000 0.989 245 E CA 1.506 57.854 56.400 -0.087 0.000 0.800 245 E CB -0.363 29.312 29.700 -0.042 0.000 0.746 245 E HN 0.471 nan 8.360 nan 0.000 0.452 246 L N 0.524 121.751 121.223 0.006 0.000 2.093 246 L HA -0.154 4.186 4.340 0.000 0.000 0.208 246 L C 2.510 179.373 176.870 -0.011 0.000 1.085 246 L CA 0.547 55.381 54.840 -0.010 0.000 0.755 246 L CB -0.318 41.729 42.059 -0.020 0.000 0.904 246 L HN 0.014 nan 8.230 nan 0.000 0.435 247 V N -0.826 119.094 119.914 0.009 0.000 2.295 247 V HA -0.353 3.767 4.120 0.000 0.000 0.246 247 V C 2.247 178.334 176.094 -0.012 0.000 1.049 247 V CA 1.991 64.296 62.300 0.008 0.000 1.024 247 V CB -0.608 31.249 31.823 0.057 0.000 0.648 247 V HN 0.414 nan 8.190 nan 0.000 0.447 248 Y N 1.249 121.442 120.300 -0.178 0.000 2.151 248 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 248 Y C 2.168 177.989 175.900 -0.132 0.000 1.166 248 Y CA 2.199 60.179 58.100 -0.200 0.000 1.163 248 Y CB -0.100 38.162 38.460 -0.329 0.000 0.974 248 Y HN 0.319 nan 8.280 nan 0.000 0.511 249 D N -0.052 120.362 120.400 0.022 0.000 2.340 249 D HA -0.013 4.627 4.640 0.000 0.000 0.220 249 D C 0.229 176.478 176.300 -0.084 0.000 1.039 249 D CA 0.523 54.504 54.000 -0.031 0.000 0.866 249 D CB -0.008 40.809 40.800 0.029 0.000 0.913 249 D HN 0.337 nan 8.370 nan 0.000 0.523 250 K N 0.239 120.585 120.400 -0.089 0.000 3.096 250 K HA -0.187 4.133 4.320 0.000 0.000 0.266 250 K C -0.300 176.252 176.600 -0.081 0.000 1.043 250 K CA 0.307 56.543 56.287 -0.085 0.000 0.758 250 K CB -1.818 30.625 32.500 -0.096 0.000 1.260 250 K HN 0.297 nan 8.250 nan 0.000 0.481 251 I N 1.476 121.995 120.570 -0.084 0.000 2.342 251 I HA 0.169 4.339 4.170 0.000 0.000 0.291 251 I C -1.934 174.083 176.117 -0.166 0.000 1.010 251 I CA -2.520 58.714 61.300 -0.110 0.000 1.308 251 I CB 0.870 38.810 38.000 -0.100 0.000 1.400 251 I HN -0.178 nan 8.210 nan 0.000 0.488 252 P HA 0.097 nan 4.420 nan 0.000 0.262 252 P C -0.983 175.868 177.300 -0.749 0.000 1.199 252 P CA 0.319 63.218 63.100 -0.335 0.000 0.763 252 P CB 0.529 32.093 31.700 -0.227 0.000 0.790 253 S N 1.634 116.944 115.700 -0.650 0.000 2.556 253 S HA 0.642 5.112 4.470 0.000 0.000 0.271 253 S C -0.856 173.669 174.600 -0.125 0.000 1.135 253 S CA -0.574 57.311 58.200 -0.526 0.000 0.858 253 S CB 1.882 64.958 63.200 -0.207 0.000 1.114 253 S HN 0.237 nan 8.310 nan 0.000 0.468 254 T N 2.445 117.078 114.554 0.131 0.000 2.965 254 T HA 0.384 4.734 4.350 0.000 0.000 0.306 254 T C -0.826 174.067 174.700 0.322 0.000 0.991 254 T CA -0.416 61.888 62.100 0.340 0.000 1.001 254 T CB 0.933 70.163 68.868 0.602 0.000 0.984 254 T HN 0.446 nan 8.240 nan 0.000 0.446 255 L N 6.213 127.551 121.223 0.192 0.000 2.416 255 L HA 0.672 5.012 4.340 0.000 0.000 0.272 255 L C -0.356 176.597 176.870 0.139 0.000 1.161 255 L CA 0.090 55.022 54.840 0.153 0.000 0.845 255 L CB 0.036 42.156 42.059 0.101 0.000 1.119 255 L HN 0.686 nan 8.230 nan 0.000 0.464 256 I N 0.565 121.205 120.570 0.117 0.000 2.934 256 I HA 0.619 4.789 4.170 0.000 0.000 0.306 256 I C 0.046 176.192 176.117 0.049 0.000 1.110 256 I CA -0.666 60.673 61.300 0.066 0.000 1.019 256 I CB 2.052 40.065 38.000 0.021 0.000 1.227 256 I HN 0.701 nan 8.210 nan 0.000 0.434 257 T N -0.871 113.702 114.554 0.032 0.000 2.860 257 T HA 0.125 4.475 4.350 0.000 0.000 0.299 257 T C 0.621 175.337 174.700 0.026 0.000 1.045 257 T CA -0.143 61.972 62.100 0.025 0.000 1.071 257 T CB 0.719 69.599 68.868 0.020 0.000 0.985 257 T HN 0.666 nan 8.240 nan 0.000 0.537 258 D N 1.095 121.508 120.400 0.022 0.000 2.182 258 D HA -0.122 4.518 4.640 0.000 0.000 0.201 258 D C 2.263 178.581 176.300 0.031 0.000 0.986 258 D CA 1.808 55.824 54.000 0.028 0.000 0.847 258 D CB -0.436 40.374 40.800 0.017 0.000 0.942 258 D HN 0.776 nan 8.370 nan 0.000 0.467 259 S N -0.644 115.072 115.700 0.026 0.000 2.561 259 S HA 0.032 4.502 4.470 0.000 0.000 0.225 259 S C 1.718 176.338 174.600 0.033 0.000 0.977 259 S CA 0.200 58.418 58.200 0.030 0.000 0.926 259 S CB 0.187 63.401 63.200 0.024 0.000 0.769 259 S HN -0.071 nan 8.310 nan 0.000 0.533 260 S N 0.995 116.711 115.700 0.027 0.000 2.556 260 S HA 0.369 4.839 4.470 0.000 0.000 0.216 260 S C 1.327 175.920 174.600 -0.011 0.000 0.970 260 S CA -0.214 58.002 58.200 0.027 0.000 0.912 260 S CB -0.368 62.839 63.200 0.011 0.000 0.790 260 S HN 0.520 nan 8.310 nan 0.000 0.504 261 I N 1.947 122.512 120.570 -0.008 0.000 2.127 261 I HA -0.260 3.910 4.170 0.000 0.000 0.241 261 I C 2.734 178.785 176.117 -0.110 0.000 1.075 261 I CA 1.466 62.739 61.300 -0.046 0.000 1.334 261 I CB -0.523 37.483 38.000 0.010 0.000 1.040 261 I HN 0.306 nan 8.210 nan 0.000 0.405 262 A N -0.043 122.755 122.820 -0.037 0.000 1.877 262 A HA -0.266 4.054 4.320 0.000 0.000 0.216 262 A C 2.356 179.866 177.584 -0.123 0.000 1.186 262 A CA 1.580 53.565 52.037 -0.086 0.000 0.620 262 A CB -1.101 18.004 19.000 0.175 0.000 0.822 262 A HN 0.486 nan 8.150 nan 0.000 0.443 263 Y N 0.596 120.814 120.300 -0.136 0.000 2.274 263 Y HA -0.166 4.384 4.550 0.000 0.000 0.290 263 Y C 2.444 178.224 175.900 -0.200 0.000 1.145 263 Y CA 1.862 59.883 58.100 -0.132 0.000 1.203 263 Y CB -0.389 38.024 38.460 -0.078 0.000 0.984 263 Y HN 0.348 nan 8.280 nan 0.000 0.533 264 R N 0.536 120.882 120.500 -0.257 0.000 2.081 264 R HA -0.129 4.211 4.340 0.000 0.000 0.235 264 R C 2.117 178.149 176.300 -0.447 0.000 1.131 264 R CA 2.023 57.864 56.100 -0.432 0.000 0.960 264 R CB -0.905 29.109 30.300 -0.476 0.000 0.856 264 R HN 0.472 nan 8.270 nan 0.000 0.436 265 I N 0.277 120.593 120.570 -0.423 0.000 2.226 265 I HA -0.257 3.913 4.170 0.000 0.000 0.245 265 I C 2.259 178.150 176.117 -0.377 0.000 1.100 265 I CA 1.458 62.496 61.300 -0.436 0.000 1.374 265 I CB -0.256 37.318 38.000 -0.710 0.000 1.057 265 I HN 0.175 nan 8.210 nan 0.000 0.413 266 R N 0.068 120.337 120.500 -0.385 0.000 2.189 266 R HA -0.087 4.253 4.340 0.000 0.000 0.223 266 R C 1.845 178.015 176.300 -0.217 0.000 1.092 266 R CA 1.795 57.770 56.100 -0.209 0.000 0.989 266 R CB -0.340 29.926 30.300 -0.056 0.000 0.876 266 R HN 0.507 nan 8.270 nan 0.000 0.457 267 T N -3.728 110.616 114.554 -0.349 0.000 3.040 267 T HA 0.100 4.450 4.350 0.000 0.000 0.266 267 T C 0.686 175.236 174.700 -0.250 0.000 1.005 267 T CA -0.366 61.529 62.100 -0.342 0.000 0.906 267 T CB 0.499 69.018 68.868 -0.583 0.000 1.082 267 T HN -0.074 nan 8.240 nan 0.000 0.531 268 S N 3.367 118.929 115.700 -0.229 0.000 2.549 268 S HA 0.229 4.699 4.470 0.000 0.000 0.286 268 S C -0.900 173.663 174.600 -0.063 0.000 1.314 268 S CA -1.085 57.028 58.200 -0.145 0.000 1.062 268 S CB 0.856 64.006 63.200 -0.084 0.000 0.865 268 S HN 0.248 nan 8.310 nan 0.000 0.498 269 P HA 0.187 nan 4.420 nan 0.000 0.233 269 P C -0.202 177.097 177.300 -0.001 0.000 1.167 269 P CA 0.687 63.772 63.100 -0.025 0.000 0.770 269 P CB 0.031 31.710 31.700 -0.034 0.000 0.837 270 I N 1.169 121.757 120.570 0.030 0.000 2.447 270 I HA 0.305 4.475 4.170 0.000 0.000 0.287 270 I C -2.616 173.547 176.117 0.077 0.000 1.023 270 I CA -2.966 58.361 61.300 0.045 0.000 1.083 270 I CB 2.305 40.327 38.000 0.037 0.000 1.245 270 I HN -0.338 nan 8.210 nan 0.000 0.434 271 P HA 0.173 nan 4.420 nan 0.000 0.267 271 P C -0.438 176.915 177.300 0.089 0.000 1.205 271 P CA 0.127 63.261 63.100 0.056 0.000 0.765 271 P CB 0.453 32.181 31.700 0.047 0.000 0.828 272 I N 4.252 124.877 120.570 0.090 0.000 2.396 272 I HA 0.086 4.256 4.170 0.000 0.000 0.289 272 I C 1.476 177.644 176.117 0.085 0.000 1.056 272 I CA 0.071 61.442 61.300 0.119 0.000 1.365 272 I CB 0.795 38.865 38.000 0.118 0.000 1.407 272 I HN 0.245 nan 8.210 nan 0.000 0.509 273 K N 4.995 125.450 120.400 0.092 0.000 2.373 273 K HA 0.468 4.788 4.320 0.000 0.000 0.200 273 K C -0.172 176.466 176.600 0.063 0.000 1.054 273 K CA 0.066 56.401 56.287 0.081 0.000 1.065 273 K CB 1.345 33.902 32.500 0.094 0.000 0.886 273 K HN 0.696 nan 8.250 nan 0.000 0.546 274 A N 0.433 123.271 122.820 0.029 0.000 2.605 274 A HA 0.718 5.039 4.320 0.000 0.000 0.294 274 A C -1.698 175.787 177.584 -0.165 0.000 1.062 274 A CA -0.579 51.389 52.037 -0.115 0.000 0.682 274 A CB 1.344 20.219 19.000 -0.208 0.000 1.278 274 A HN 0.030 nan 8.150 nan 0.000 0.410 275 A N 0.698 123.349 122.820 -0.281 0.000 2.330 275 A HA 0.838 5.158 4.320 0.000 0.000 0.327 275 A C -1.307 175.954 177.584 -0.539 0.000 1.155 275 A CA -0.312 51.582 52.037 -0.239 0.000 0.803 275 A CB 0.262 19.229 19.000 -0.055 0.000 1.208 275 A HN 0.862 nan 8.150 nan 0.000 0.477 276 F N 1.831 121.762 119.950 -0.031 0.000 2.467 276 F HA 0.545 5.072 4.527 0.000 0.000 0.336 276 F C 0.362 176.099 175.800 -0.105 0.000 1.123 276 F CA -0.557 57.408 58.000 -0.058 0.000 0.964 276 F CB 2.296 41.299 39.000 0.006 0.000 1.136 276 F HN 0.534 nan 8.300 nan 0.000 0.447 277 V N 0.349 120.258 119.914 -0.008 0.000 3.001 277 V HA 1.031 5.151 4.120 0.000 0.000 0.314 277 V C 0.010 176.133 176.094 0.048 0.000 1.099 277 V CA -0.612 61.690 62.300 0.003 0.000 0.989 277 V CB 1.267 33.065 31.823 -0.041 0.000 1.040 277 V HN 0.803 nan 8.190 nan 0.000 0.434 278 G N 0.834 109.671 108.800 0.062 0.000 2.531 278 G HA2 0.858 4.818 3.960 0.000 0.000 0.253 278 G HA3 0.858 4.818 3.960 0.000 0.000 0.253 278 G C -0.270 174.667 174.900 0.061 0.000 1.439 278 G CA -0.315 44.818 45.100 0.055 0.000 1.056 278 G HN 1.914 nan 8.290 nan 0.000 0.555 279 A N -1.886 120.960 122.820 0.044 0.000 2.594 279 A HA 0.627 4.947 4.320 0.000 0.000 0.295 279 A C -0.182 177.404 177.584 0.003 0.000 1.071 279 A CA -0.396 51.660 52.037 0.032 0.000 0.685 279 A CB 1.306 20.312 19.000 0.010 0.000 1.285 279 A HN 0.436 nan 8.150 nan 0.000 0.405 280 D N -0.189 120.188 120.400 -0.037 0.000 2.379 280 D HA 0.128 4.768 4.640 0.000 0.000 0.218 280 D C 0.354 176.564 176.300 -0.150 0.000 1.006 280 D CA 0.691 54.615 54.000 -0.126 0.000 0.893 280 D CB 0.681 41.295 40.800 -0.310 0.000 1.019 280 D HN 0.501 nan 8.370 nan 0.000 0.503 281 R N 0.794 121.216 120.500 -0.129 0.000 2.523 281 R HA 0.378 4.718 4.340 0.000 0.000 0.278 281 R C -1.857 174.399 176.300 -0.074 0.000 1.150 281 R CA -0.340 55.693 56.100 -0.111 0.000 0.987 281 R CB 1.217 31.429 30.300 -0.147 0.000 1.232 281 R HN -0.148 nan 8.270 nan 0.000 0.424 282 I N 6.193 126.724 120.570 -0.065 0.000 2.355 282 I HA 0.296 4.466 4.170 0.000 0.000 0.288 282 I C 0.782 176.867 176.117 -0.052 0.000 0.999 282 I CA -0.919 60.345 61.300 -0.061 0.000 1.163 282 I CB 1.691 39.641 38.000 -0.084 0.000 1.316 282 I HN 0.416 nan 8.210 nan 0.000 0.454 283 V N 3.637 123.525 119.914 -0.044 0.000 3.503 283 V HA 0.459 4.579 4.120 0.000 0.000 0.294 283 V C 1.324 177.405 176.094 -0.021 0.000 1.102 283 V CA -0.477 61.793 62.300 -0.050 0.000 0.979 283 V CB 0.843 32.637 31.823 -0.048 0.000 1.240 283 V HN 0.722 nan 8.190 nan 0.000 0.444 284 R N 0.998 121.466 120.500 -0.053 0.000 2.115 284 R HA -0.062 4.278 4.340 0.000 0.000 0.230 284 R C 1.612 177.990 176.300 0.130 0.000 1.111 284 R CA 1.649 57.756 56.100 0.013 0.000 0.976 284 R CB -0.408 29.800 30.300 -0.153 0.000 0.870 284 R HN 0.961 nan 8.270 nan 0.000 0.445 285 N N -0.651 118.060 118.700 0.019 0.000 2.322 285 N HA 0.034 4.774 4.740 0.000 0.000 0.194 285 N C 0.922 176.371 175.510 -0.102 0.000 1.126 285 N CA 0.892 53.902 53.050 -0.068 0.000 0.845 285 N CB 0.888 39.290 38.487 -0.142 0.000 0.976 285 N HN 0.251 nan 8.380 nan 0.000 0.475 286 G N -0.191 108.570 108.800 -0.065 0.000 2.195 286 G HA2 -0.260 3.700 3.960 0.000 0.000 0.246 286 G HA3 -0.260 3.700 3.960 0.000 0.000 0.246 286 G C -0.587 174.297 174.900 -0.026 0.000 0.984 286 G CA 0.116 45.105 45.100 -0.184 0.000 0.633 286 G HN 0.456 nan 8.290 nan 0.000 0.525 287 D N 1.347 121.802 120.400 0.092 0.000 2.488 287 D HA 0.459 5.099 4.640 0.000 0.000 0.238 287 D C 0.419 176.750 176.300 0.051 0.000 1.138 287 D CA 1.083 55.160 54.000 0.128 0.000 0.873 287 D CB 0.898 41.780 40.800 0.137 0.000 1.183 287 D HN 0.126 nan 8.370 nan 0.000 0.458 288 T N 1.147 115.740 114.554 0.065 0.000 2.841 288 T HA 0.607 4.957 4.350 0.000 0.000 0.285 288 T C -0.305 174.426 174.700 0.052 0.000 0.991 288 T CA -0.695 61.432 62.100 0.045 0.000 0.966 288 T CB 1.517 70.430 68.868 0.075 0.000 0.962 288 T HN 0.347 nan 8.240 nan 0.000 0.438 289 A N 3.877 126.701 122.820 0.006 0.000 2.289 289 A HA 0.750 5.070 4.320 0.000 0.000 0.298 289 A C 0.143 177.745 177.584 0.030 0.000 1.208 289 A CA -0.367 51.670 52.037 -0.001 0.000 0.845 289 A CB 0.138 19.065 19.000 -0.122 0.000 1.125 289 A HN 0.743 nan 8.150 nan 0.000 0.517 290 N N 0.637 119.433 118.700 0.160 0.000 2.972 290 N HA 0.386 5.126 4.740 0.000 0.000 0.262 290 N C -0.856 174.881 175.510 0.379 0.000 1.478 290 N CA -0.763 52.434 53.050 0.245 0.000 0.841 290 N CB 1.057 39.652 38.487 0.180 0.000 1.512 290 N HN 0.440 nan 8.380 nan 0.000 0.548 291 K N 0.927 121.493 120.400 0.277 0.000 2.569 291 K HA 0.024 4.344 4.320 0.000 0.000 0.280 291 K C -0.175 176.443 176.600 0.031 0.000 0.984 291 K CA -0.030 56.296 56.287 0.064 0.000 1.064 291 K CB -0.327 32.177 32.500 0.008 0.000 0.866 291 K HN 0.518 nan 8.250 nan 0.000 0.492 292 I N 4.220 124.735 120.570 -0.093 0.000 2.996 292 I HA 0.035 4.205 4.170 0.000 0.000 0.310 292 I C 1.302 177.408 176.117 -0.017 0.000 1.225 292 I CA 2.303 63.559 61.300 -0.073 0.000 1.442 292 I CB -0.230 37.660 38.000 -0.182 0.000 1.334 292 I HN 0.843 nan 8.210 nan 0.000 0.550 293 G N 3.584 112.401 108.800 0.029 0.000 2.253 293 G HA2 -0.286 3.674 3.960 0.000 0.000 0.209 293 G HA3 -0.286 3.674 3.960 0.000 0.000 0.209 293 G C 0.922 175.877 174.900 0.092 0.000 0.997 293 G CA 0.314 45.447 45.100 0.054 0.000 0.640 293 G HN 0.640 nan 8.290 nan 0.000 0.496 294 T N 1.201 115.825 114.554 0.116 0.000 2.701 294 T HA -0.027 4.323 4.350 0.000 0.000 0.263 294 T C 2.340 177.113 174.700 0.122 0.000 1.040 294 T CA 1.720 63.932 62.100 0.186 0.000 1.147 294 T CB -0.243 68.759 68.868 0.223 0.000 0.865 294 T HN 0.531 nan 8.240 nan 0.000 0.426 295 L N 1.438 122.701 121.223 0.067 0.000 2.021 295 L HA -0.205 4.135 4.340 0.000 0.000 0.215 295 L C 2.507 179.352 176.870 -0.042 0.000 1.074 295 L CA 2.079 56.913 54.840 -0.009 0.000 0.760 295 L CB -0.847 41.231 42.059 0.032 0.000 0.889 295 L HN 0.281 nan 8.230 nan 0.000 0.433 296 Q N -1.235 118.577 119.800 0.019 0.000 2.084 296 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 296 Q C 2.247 178.258 176.000 0.019 0.000 0.978 296 Q CA 2.080 57.898 55.803 0.025 0.000 0.844 296 Q CB -0.352 28.420 28.738 0.056 0.000 0.898 296 Q HN 0.548 nan 8.270 nan 0.000 0.426 297 L N 0.403 121.660 121.223 0.056 0.000 2.083 297 L HA -0.088 4.252 4.340 0.000 0.000 0.209 297 L C 2.128 178.992 176.870 -0.009 0.000 1.083 297 L CA 2.243 57.148 54.840 0.109 0.000 0.752 297 L CB -0.864 41.344 42.059 0.249 0.000 0.899 297 L HN 0.268 nan 8.230 nan 0.000 0.433 298 A N -1.280 121.337 122.820 -0.339 0.000 1.930 298 A HA -0.106 4.214 4.320 0.000 0.000 0.217 298 A C 2.249 179.611 177.584 -0.369 0.000 1.175 298 A CA 1.783 53.279 52.037 -0.902 0.000 0.627 298 A CB -0.994 17.186 19.000 -1.368 0.000 0.815 298 A HN 0.304 nan 8.150 nan 0.000 0.443 299 V N 0.185 119.977 119.914 -0.203 0.000 2.358 299 V HA -0.247 3.873 4.120 0.000 0.000 0.246 299 V C 2.402 178.476 176.094 -0.032 0.000 1.047 299 V CA 1.973 64.210 62.300 -0.105 0.000 1.035 299 V CB -0.644 31.143 31.823 -0.060 0.000 0.658 299 V HN 0.572 nan 8.190 nan 0.000 0.452 300 I N -0.726 119.861 120.570 0.029 0.000 2.226 300 I HA -0.262 3.908 4.170 0.000 0.000 0.245 300 I C 2.594 178.840 176.117 0.215 0.000 1.100 300 I CA 1.401 62.793 61.300 0.154 0.000 1.374 300 I CB -0.570 37.534 38.000 0.174 0.000 1.057 300 I HN 0.329 nan 8.210 nan 0.000 0.413 301 C N 0.771 120.147 119.300 0.127 0.000 2.413 301 C HA -0.208 4.252 4.460 0.000 0.000 0.277 301 C C 2.874 177.912 174.990 0.079 0.000 1.265 301 C CA 1.140 60.238 59.018 0.133 0.000 1.752 301 C CB -0.989 26.837 27.740 0.144 0.000 1.998 301 C HN 0.470 nan 8.230 nan 0.000 0.489 302 K N 0.702 121.098 120.400 -0.006 0.000 2.026 302 K HA -0.260 4.060 4.320 0.000 0.000 0.208 302 K C 2.171 178.743 176.600 -0.048 0.000 1.048 302 K CA 2.040 58.303 56.287 -0.039 0.000 0.929 302 K CB -0.340 32.112 32.500 -0.079 0.000 0.713 302 K HN 0.420 nan 8.250 nan 0.000 0.439 303 Q N 0.094 119.848 119.800 -0.077 0.000 2.112 303 Q HA -0.156 4.184 4.340 0.000 0.000 0.206 303 Q C 1.233 177.023 176.000 -0.349 0.000 0.987 303 Q CA 2.034 57.690 55.803 -0.245 0.000 0.858 303 Q CB -0.204 28.323 28.738 -0.352 0.000 0.905 303 Q HN 0.405 nan 8.270 nan 0.000 0.420 304 F N -0.911 119.034 119.950 -0.009 0.000 2.693 304 F HA 0.361 4.888 4.527 0.000 0.000 0.303 304 F C 1.369 177.168 175.800 -0.002 0.000 1.097 304 F CA 0.374 58.373 58.000 -0.001 0.000 1.330 304 F CB 0.496 39.499 39.000 0.005 0.000 1.067 304 F HN 0.232 nan 8.300 nan 0.000 0.565 305 G N 1.633 110.492 108.800 0.099 0.000 2.221 305 G HA2 -0.319 3.641 3.960 0.000 0.000 0.265 305 G HA3 -0.319 3.641 3.960 0.000 0.000 0.265 305 G C 0.058 174.998 174.900 0.067 0.000 1.041 305 G CA -0.090 45.044 45.100 0.058 0.000 0.807 305 G HN 0.351 nan 8.290 nan 0.000 0.502 306 I N 0.556 121.175 120.570 0.082 0.000 2.353 306 I HA 0.275 4.445 4.170 0.000 0.000 0.293 306 I C 0.746 176.856 176.117 -0.012 0.000 0.992 306 I CA -0.972 60.359 61.300 0.052 0.000 1.268 306 I CB 1.107 39.154 38.000 0.078 0.000 1.387 306 I HN -0.135 nan 8.210 nan 0.000 0.478 307 K N 5.628 125.978 120.400 -0.083 0.000 2.448 307 K HA 0.119 4.439 4.320 0.000 0.000 0.278 307 K C -0.821 175.516 176.600 -0.438 0.000 1.009 307 K CA 0.280 56.388 56.287 -0.298 0.000 0.995 307 K CB 0.576 32.877 32.500 -0.331 0.000 0.917 307 K HN 0.391 nan 8.250 nan 0.000 0.481 308 F N 4.144 123.681 119.950 -0.689 0.000 2.460 308 F HA 0.354 4.881 4.527 0.000 0.000 0.341 308 F C -1.302 174.157 175.800 -0.568 0.000 1.130 308 F CA -0.970 56.737 58.000 -0.488 0.000 0.962 308 F CB 0.603 39.477 39.000 -0.210 0.000 1.171 308 F HN 0.276 nan 8.300 nan 0.000 0.436 309 F N 5.413 125.049 119.950 -0.523 0.000 2.507 309 F HA 0.587 5.114 4.527 0.000 0.000 0.325 309 F C -0.548 175.084 175.800 -0.279 0.000 1.116 309 F CA -1.245 56.619 58.000 -0.226 0.000 0.930 309 F CB 1.739 40.696 39.000 -0.071 0.000 1.146 309 F HN 0.055 nan 8.300 nan 0.000 0.447 310 V N 4.064 124.049 119.914 0.118 0.000 2.439 310 V HA 0.533 4.653 4.120 0.000 0.000 0.282 310 V C -0.440 175.732 176.094 0.131 0.000 1.039 310 V CA -0.682 61.668 62.300 0.083 0.000 0.913 310 V CB 1.621 33.501 31.823 0.095 0.000 0.983 310 V HN 0.513 nan 8.190 nan 0.000 0.460 311 V N 4.091 124.064 119.914 0.098 0.000 2.443 311 V HA 0.922 5.042 4.120 0.000 0.000 0.293 311 V C 0.035 176.150 176.094 0.034 0.000 1.021 311 V CA -0.232 62.114 62.300 0.076 0.000 0.848 311 V CB 1.236 33.099 31.823 0.066 0.000 0.998 311 V HN 1.089 nan 8.190 nan 0.000 0.424 312 A N 6.758 129.590 122.820 0.019 0.000 2.605 312 A HA 0.968 5.288 4.320 0.000 0.000 0.294 312 A C -3.213 174.367 177.584 -0.006 0.000 1.062 312 A CA -1.214 50.824 52.037 0.000 0.000 0.682 312 A CB 2.188 21.182 19.000 -0.011 0.000 1.278 312 A HN 0.537 nan 8.150 nan 0.000 0.410 313 P HA 0.240 nan 4.420 nan 0.000 0.276 313 P C 0.292 177.580 177.300 -0.019 0.000 1.252 313 P CA -0.326 62.768 63.100 -0.009 0.000 0.802 313 P CB 1.111 32.805 31.700 -0.010 0.000 1.035 314 K N 0.323 120.714 120.400 -0.014 0.000 2.218 314 K HA -0.138 4.182 4.320 0.000 0.000 0.205 314 K C 1.503 178.094 176.600 -0.014 0.000 1.046 314 K CA 2.101 58.377 56.287 -0.018 0.000 0.933 314 K CB -0.589 31.908 32.500 -0.004 0.000 0.728 314 K HN 0.575 nan 8.250 nan 0.000 0.454 315 T N -2.728 111.818 114.554 -0.013 0.000 3.051 315 T HA -0.046 4.304 4.350 0.000 0.000 0.269 315 T C 1.497 176.182 174.700 -0.025 0.000 1.127 315 T CA 1.354 63.445 62.100 -0.016 0.000 1.107 315 T CB -0.065 68.794 68.868 -0.015 0.000 0.898 315 T HN 0.040 nan 8.240 nan 0.000 0.517 316 T N 1.539 116.075 114.554 -0.029 0.000 3.086 316 T HA 0.351 4.701 4.350 0.000 0.000 0.250 316 T C 0.538 175.211 174.700 -0.046 0.000 1.074 316 T CA -0.307 61.768 62.100 -0.040 0.000 0.988 316 T CB -0.105 68.740 68.868 -0.037 0.000 0.988 316 T HN 0.326 nan 8.240 nan 0.000 0.530 317 I N 2.800 123.350 120.570 -0.033 0.000 2.496 317 I HA 0.193 4.363 4.170 0.000 0.000 0.285 317 I C 0.105 176.203 176.117 -0.030 0.000 1.080 317 I CA -0.420 60.868 61.300 -0.019 0.000 1.404 317 I CB 0.683 38.699 38.000 0.026 0.000 1.403 317 I HN 0.079 nan 8.210 nan 0.000 0.539 318 D N 6.127 126.494 120.400 -0.055 0.000 2.392 318 D HA 0.090 4.730 4.640 0.000 0.000 0.228 318 D C 0.619 176.812 176.300 -0.178 0.000 1.074 318 D CA -0.382 53.559 54.000 -0.097 0.000 0.838 318 D CB 0.702 41.445 40.800 -0.096 0.000 1.067 318 D HN 0.478 nan 8.370 nan 0.000 0.511 319 N N 3.181 121.740 118.700 -0.235 0.000 2.314 319 N HA -0.028 4.712 4.740 0.000 0.000 0.200 319 N C 0.512 175.733 175.510 -0.482 0.000 1.135 319 N CA 0.035 52.764 53.050 -0.534 0.000 0.835 319 N CB 0.428 38.675 38.487 -0.400 0.000 0.989 319 N HN 0.209 nan 8.380 nan 0.000 0.478 320 V N -0.441 119.302 119.914 -0.285 0.000 2.840 320 V HA 0.125 4.245 4.120 0.000 0.000 0.234 320 V C 0.571 176.564 176.094 -0.168 0.000 1.159 320 V CA 0.614 62.791 62.300 -0.205 0.000 1.194 320 V CB -0.701 31.044 31.823 -0.131 0.000 0.971 320 V HN 0.157 nan 8.190 nan 0.000 0.494 321 T N 1.826 116.299 114.554 -0.135 0.000 2.908 321 T HA 0.006 4.356 4.350 0.000 0.000 0.301 321 T C 1.050 175.692 174.700 -0.097 0.000 1.019 321 T CA 0.496 62.538 62.100 -0.096 0.000 1.152 321 T CB 0.750 69.572 68.868 -0.077 0.000 0.966 321 T HN 0.453 nan 8.240 nan 0.000 0.540 322 E N 1.007 121.170 120.200 -0.063 0.000 2.140 322 E HA 0.061 4.411 4.350 0.000 0.000 0.191 322 E C 0.975 177.566 176.600 -0.015 0.000 0.973 322 E CA 0.393 56.764 56.400 -0.047 0.000 0.829 322 E CB 0.428 30.111 29.700 -0.028 0.000 0.781 322 E HN 0.548 nan 8.360 nan 0.000 0.466 323 T N -2.242 112.312 114.554 -0.000 0.000 2.821 323 T HA 0.363 4.713 4.350 0.000 0.000 0.306 323 T C 0.650 175.370 174.700 0.033 0.000 1.313 323 T CA -0.085 62.036 62.100 0.034 0.000 1.012 323 T CB 1.557 70.456 68.868 0.052 0.000 1.298 323 T HN 0.031 nan 8.240 nan 0.000 0.502 324 G N 0.971 109.806 108.800 0.058 0.000 2.442 324 G HA2 -0.144 3.816 3.960 0.000 0.000 0.219 324 G HA3 -0.144 3.816 3.960 0.000 0.000 0.219 324 G C 0.940 175.864 174.900 0.040 0.000 1.141 324 G CA 1.028 46.157 45.100 0.050 0.000 0.763 324 G HN 0.772 nan 8.290 nan 0.000 0.554 325 D N 0.806 121.231 120.400 0.043 0.000 2.309 325 D HA -0.041 4.599 4.640 0.000 0.000 0.212 325 D C 1.358 177.674 176.300 0.028 0.000 0.968 325 D CA 0.715 54.738 54.000 0.038 0.000 0.882 325 D CB -0.032 40.789 40.800 0.036 0.000 0.918 325 D HN 0.240 nan 8.370 nan 0.000 0.503 326 D N -0.259 120.151 120.400 0.017 0.000 2.339 326 D HA 0.088 4.728 4.640 0.000 0.000 0.217 326 D C 0.714 177.012 176.300 -0.004 0.000 1.050 326 D CA -0.107 53.896 54.000 0.005 0.000 0.856 326 D CB 0.709 41.505 40.800 -0.005 0.000 0.922 326 D HN 0.267 nan 8.370 nan 0.000 0.518 327 I N 1.581 122.150 120.570 -0.001 0.000 2.496 327 I HA 0.069 4.239 4.170 0.000 0.000 0.285 327 I C 0.614 176.727 176.117 -0.005 0.000 1.080 327 I CA -0.337 60.952 61.300 -0.017 0.000 1.404 327 I CB 0.993 38.977 38.000 -0.025 0.000 1.403 327 I HN -0.321 nan 8.210 nan 0.000 0.539 328 I N 6.925 127.484 120.570 -0.019 0.000 2.396 328 I HA 0.114 4.284 4.170 0.000 0.000 0.289 328 I C -0.199 175.918 176.117 0.000 0.000 1.056 328 I CA -0.233 61.066 61.300 -0.001 0.000 1.365 328 I CB 0.878 38.874 38.000 -0.006 0.000 1.407 328 I HN 0.231 nan 8.210 nan 0.000 0.509 329 V N 6.875 126.818 119.914 0.048 0.000 2.350 329 V HA 0.141 4.261 4.120 0.000 0.000 0.276 329 V C 0.427 176.598 176.094 0.129 0.000 1.028 329 V CA -0.702 61.660 62.300 0.103 0.000 0.860 329 V CB 1.319 33.216 31.823 0.123 0.000 0.990 329 V HN 0.711 nan 8.190 nan 0.000 0.453 330 E N 4.385 124.709 120.200 0.207 0.000 2.415 330 E HA 0.079 4.429 4.350 0.000 0.000 0.263 330 E C -0.375 176.274 176.600 0.081 0.000 0.995 330 E CA 0.106 56.605 56.400 0.166 0.000 0.915 330 E CB 0.604 30.459 29.700 0.258 0.000 0.951 330 E HN 0.692 nan 8.360 nan 0.000 0.449 331 E N 4.009 124.228 120.200 0.032 0.000 2.199 331 E HA 0.348 4.698 4.350 0.000 0.000 0.269 331 E C -0.519 176.076 176.600 -0.009 0.000 0.899 331 E CA -0.687 55.697 56.400 -0.026 0.000 0.772 331 E CB 1.824 31.520 29.700 -0.006 0.000 1.155 331 E HN 0.384 nan 8.360 nan 0.000 0.408 332 R N 1.479 121.962 120.500 -0.028 0.000 2.758 332 R HA 0.269 4.609 4.340 0.000 0.000 0.265 332 R C 0.061 176.373 176.300 0.021 0.000 1.016 332 R CA -1.103 54.997 56.100 0.000 0.000 1.040 332 R CB 0.801 31.095 30.300 -0.010 0.000 1.152 332 R HN 0.431 nan 8.270 nan 0.000 0.503 333 N N 2.834 121.552 118.700 0.030 0.000 2.219 333 N HA -0.070 4.670 4.740 0.000 0.000 0.263 333 N C -1.562 173.977 175.510 0.048 0.000 1.269 333 N CA -0.829 52.242 53.050 0.034 0.000 0.831 333 N CB 0.695 39.203 38.487 0.034 0.000 1.059 333 N HN 0.314 nan 8.380 nan 0.000 0.475 334 P HA -0.148 nan 4.420 nan 0.000 0.219 334 P C 0.542 177.876 177.300 0.057 0.000 1.146 334 P CA 1.152 64.267 63.100 0.025 0.000 0.808 334 P CB 0.376 32.063 31.700 -0.022 0.000 0.779 335 E N 0.382 120.611 120.200 0.048 0.000 2.268 335 E HA -0.147 4.203 4.350 0.000 0.000 0.195 335 E C 1.766 178.414 176.600 0.080 0.000 0.995 335 E CA 0.793 57.225 56.400 0.054 0.000 0.836 335 E CB -0.380 29.339 29.700 0.033 0.000 0.763 335 E HN 0.528 nan 8.360 nan 0.000 0.491 336 E N -0.633 119.621 120.200 0.090 0.000 2.418 336 E HA -0.065 4.285 4.350 0.000 0.000 0.197 336 E C 1.513 178.189 176.600 0.126 0.000 1.026 336 E CA 0.193 56.643 56.400 0.085 0.000 0.862 336 E CB -0.022 29.723 29.700 0.076 0.000 0.799 336 E HN 0.266 nan 8.360 nan 0.000 0.518 337 F N 1.212 121.158 119.950 -0.007 0.000 2.315 337 F HA 0.061 4.588 4.527 -0.000 0.000 0.284 337 F C 1.838 177.637 175.800 -0.002 0.000 1.049 337 F CA 0.318 58.315 58.000 -0.006 0.000 1.323 337 F CB 0.405 39.404 39.000 -0.001 0.000 1.113 337 F HN -0.246 nan 8.300 nan 0.000 0.544 338 K N 0.500 121.136 120.400 0.393 0.000 2.366 338 K HA 0.092 4.412 4.320 0.000 0.000 0.198 338 K C -0.169 176.513 176.600 0.136 0.000 1.044 338 K CA 0.349 56.785 56.287 0.248 0.000 0.973 338 K CB 0.461 33.016 32.500 0.092 0.000 0.767 338 K HN 0.070 nan 8.250 nan 0.000 0.475 339 V N 2.053 122.026 119.914 0.098 0.000 2.448 339 V HA 0.201 4.321 4.120 0.000 0.000 0.295 339 V C -0.270 175.833 176.094 0.016 0.000 1.025 339 V CA -0.903 61.423 62.300 0.044 0.000 0.859 339 V CB 2.007 33.846 31.823 0.027 0.000 0.988 339 V HN -0.201 nan 8.190 nan 0.000 0.431 340 V N 3.762 123.673 119.914 -0.005 0.000 2.427 340 V HA 0.423 4.543 4.120 0.000 0.000 0.286 340 V C 0.420 176.482 176.094 -0.053 0.000 1.034 340 V CA -0.245 62.032 62.300 -0.038 0.000 0.893 340 V CB 1.866 33.668 31.823 -0.035 0.000 0.982 340 V HN 0.943 nan 8.190 nan 0.000 0.452 341 T N 3.869 118.370 114.554 -0.088 0.000 2.837 341 T HA 0.770 5.120 4.350 0.000 0.000 0.285 341 T C 0.371 175.010 174.700 -0.102 0.000 0.984 341 T CA 0.099 62.141 62.100 -0.095 0.000 1.049 341 T CB 1.515 70.305 68.868 -0.130 0.000 0.947 341 T HN 1.123 nan 8.240 nan 0.000 0.472 342 G N 0.768 109.520 108.800 -0.080 0.000 2.489 342 G HA2 0.482 4.442 3.960 0.000 0.000 0.305 342 G HA3 0.482 4.442 3.960 0.000 0.000 0.305 342 G C -0.986 173.877 174.900 -0.062 0.000 1.311 342 G CA -0.621 44.433 45.100 -0.077 0.000 0.813 342 G HN 0.642 nan 8.290 nan 0.000 0.480 343 T N 0.189 114.709 114.554 -0.057 0.000 2.832 343 T HA 0.442 4.792 4.350 0.000 0.000 0.296 343 T C 0.599 175.279 174.700 -0.033 0.000 0.968 343 T CA -0.208 61.864 62.100 -0.046 0.000 1.107 343 T CB 0.574 69.413 68.868 -0.048 0.000 0.916 343 T HN 0.558 nan 8.240 nan 0.000 0.517 344 V N 6.851 126.748 119.914 -0.028 0.000 2.599 344 V HA 0.140 4.260 4.120 0.000 0.000 0.300 344 V C 0.437 176.521 176.094 -0.016 0.000 1.034 344 V CA -0.106 62.182 62.300 -0.020 0.000 1.115 344 V CB 0.188 32.001 31.823 -0.017 0.000 0.934 344 V HN 0.658 nan 8.190 nan 0.000 0.485 345 I N 4.330 124.892 120.570 -0.013 0.000 2.441 345 I HA 0.292 4.462 4.170 0.000 0.000 0.295 345 I C 0.351 176.464 176.117 -0.006 0.000 0.994 345 I CA -0.681 60.613 61.300 -0.009 0.000 1.144 345 I CB 1.510 39.505 38.000 -0.008 0.000 1.314 345 I HN 0.603 nan 8.210 nan 0.000 0.445 346 N N 8.088 126.785 118.700 -0.004 0.000 2.438 346 N HA 0.089 4.829 4.740 0.000 0.000 0.267 346 N C -1.864 173.645 175.510 -0.002 0.000 1.222 346 N CA -0.991 52.057 53.050 -0.003 0.000 0.930 346 N CB 1.565 40.051 38.487 -0.002 0.000 1.083 346 N HN 0.272 nan 8.380 nan 0.000 0.476 347 P HA -0.018 nan 4.420 nan 0.000 0.223 347 P C 0.511 177.811 177.300 0.000 0.000 1.151 347 P CA 1.067 64.167 63.100 -0.001 0.000 0.787 347 P CB 0.502 32.201 31.700 -0.001 0.000 0.788 348 E N -0.402 119.798 120.200 0.000 0.000 2.060 348 E HA -0.088 4.262 4.350 0.000 0.000 0.189 348 E C 1.134 177.735 176.600 0.002 0.000 0.974 348 E CA 1.256 57.656 56.400 0.001 0.000 0.808 348 E CB -0.196 29.505 29.700 0.001 0.000 0.768 348 E HN 0.368 nan 8.360 nan 0.000 0.453 349 N N -1.742 116.959 118.700 0.001 0.000 2.159 349 N HA 0.111 4.851 4.740 0.000 0.000 0.217 349 N C 0.958 176.469 175.510 0.002 0.000 1.223 349 N CA 0.602 53.653 53.050 0.002 0.000 0.896 349 N CB 1.176 39.664 38.487 0.002 0.000 1.064 349 N HN 0.154 nan 8.380 nan 0.000 0.518 350 G N 0.058 108.858 108.800 0.001 0.000 2.184 350 G HA2 -0.330 3.630 3.960 0.000 0.000 0.264 350 G HA3 -0.330 3.630 3.960 0.000 0.000 0.264 350 G C 0.244 175.145 174.900 0.001 0.000 0.975 350 G CA 0.650 45.751 45.100 0.002 0.000 0.642 350 G HN 0.927 nan 8.290 nan 0.000 0.536 351 S N -0.165 115.536 115.700 0.001 0.000 2.624 351 S HA 0.703 5.173 4.470 0.000 0.000 0.263 351 S C 0.672 175.271 174.600 -0.002 0.000 1.287 351 S CA -0.751 57.449 58.200 0.001 0.000 0.990 351 S CB 1.121 64.322 63.200 0.001 0.000 0.950 351 S HN 0.769 nan 8.310 nan 0.000 0.561 352 L N 1.233 122.455 121.223 -0.003 0.000 2.453 352 L HA 0.213 4.553 4.340 0.000 0.000 0.272 352 L C 0.163 177.029 176.870 -0.006 0.000 1.182 352 L CA -0.463 54.373 54.840 -0.006 0.000 0.858 352 L CB -0.184 41.871 42.059 -0.007 0.000 1.120 352 L HN 0.544 nan 8.230 nan 0.000 0.474 353 I N 4.860 125.424 120.570 -0.008 0.000 2.396 353 I HA 0.250 4.420 4.170 0.000 0.000 0.289 353 I C 0.222 176.334 176.117 -0.009 0.000 1.056 353 I CA 0.099 61.394 61.300 -0.008 0.000 1.365 353 I CB 0.768 38.763 38.000 -0.008 0.000 1.407 353 I HN 0.465 nan 8.210 nan 0.000 0.509 354 L N 6.478 127.697 121.223 -0.007 0.000 2.330 354 L HA 0.436 4.776 4.340 0.000 0.000 0.271 354 L C 0.288 177.155 176.870 -0.006 0.000 1.013 354 L CA -1.053 53.783 54.840 -0.007 0.000 0.816 354 L CB 1.488 43.544 42.059 -0.004 0.000 1.287 354 L HN 0.569 nan 8.230 nan 0.000 0.435 355 N N 0.131 118.827 118.700 -0.006 0.000 2.374 355 N HA 0.051 4.791 4.740 0.000 0.000 0.284 355 N C 0.345 175.853 175.510 -0.003 0.000 1.280 355 N CA -0.448 52.598 53.050 -0.005 0.000 0.963 355 N CB 0.350 38.834 38.487 -0.006 0.000 1.141 355 N HN 0.457 nan 8.380 nan 0.000 0.565 356 E N -1.262 118.936 120.200 -0.003 0.000 2.409 356 E HA 0.021 4.371 4.350 0.000 0.000 0.198 356 E C 0.510 177.109 176.600 -0.001 0.000 1.024 356 E CA 0.818 57.217 56.400 -0.001 0.000 0.861 356 E CB -0.181 29.519 29.700 -0.001 0.000 0.788 356 E HN 0.546 nan 8.360 nan 0.000 0.521 357 S N -0.982 114.717 115.700 -0.001 0.000 2.556 357 S HA 0.297 4.767 4.470 0.000 0.000 0.216 357 S C 1.326 175.926 174.600 0.000 0.000 0.970 357 S CA 0.315 58.515 58.200 -0.000 0.000 0.912 357 S CB 0.742 63.941 63.200 -0.000 0.000 0.790 357 S HN 0.424 nan 8.310 nan 0.000 0.504 358 G N 2.674 111.474 108.800 -0.000 0.000 2.157 358 G HA2 -0.252 3.708 3.960 0.000 0.000 0.248 358 G HA3 -0.252 3.708 3.960 0.000 0.000 0.248 358 G C -0.206 174.694 174.900 -0.001 0.000 0.979 358 G CA 0.207 45.307 45.100 0.000 0.000 0.650 358 G HN 0.656 nan 8.290 nan 0.000 0.529 359 E N 0.489 120.687 120.200 -0.003 0.000 2.191 359 E HA 0.617 4.967 4.350 0.000 0.000 0.278 359 E C -2.814 173.779 176.600 -0.011 0.000 0.972 359 E CA -2.600 53.797 56.400 -0.006 0.000 0.804 359 E CB 1.783 31.479 29.700 -0.007 0.000 1.110 359 E HN 0.095 nan 8.360 nan 0.000 0.394 360 P HA -0.026 nan 4.420 nan 0.000 0.264 360 P C -0.676 176.610 177.300 -0.023 0.000 1.183 360 P CA 0.468 63.556 63.100 -0.020 0.000 0.763 360 P CB 0.356 32.039 31.700 -0.029 0.000 0.807 361 I N 1.819 122.376 120.570 -0.022 0.000 2.365 361 I HA 0.143 4.313 4.170 0.000 0.000 0.291 361 I C 1.148 177.247 176.117 -0.028 0.000 1.004 361 I CA -0.271 61.016 61.300 -0.022 0.000 1.311 361 I CB 1.232 39.222 38.000 -0.016 0.000 1.401 361 I HN 0.239 nan 8.210 nan 0.000 0.491 362 T N 4.475 119.010 114.554 -0.031 0.000 2.907 362 T HA 0.567 4.917 4.350 0.000 0.000 0.298 362 T C 0.012 174.692 174.700 -0.032 0.000 1.017 362 T CA -0.300 61.777 62.100 -0.039 0.000 1.118 362 T CB 0.504 69.347 68.868 -0.043 0.000 0.948 362 T HN 0.833 nan 8.240 nan 0.000 0.531 363 G N 2.909 111.687 108.800 -0.036 0.000 2.680 363 G HA2 0.690 4.650 3.960 0.000 0.000 0.290 363 G HA3 0.690 4.650 3.960 0.000 0.000 0.290 363 G C -1.729 173.152 174.900 -0.033 0.000 1.355 363 G CA -0.808 44.275 45.100 -0.029 0.000 0.903 363 G HN 0.710 nan 8.290 nan 0.000 0.474 364 K N -0.459 119.926 120.400 -0.025 0.000 2.468 364 K HA 0.615 4.935 4.320 0.000 0.000 0.252 364 K C -0.981 175.611 176.600 -0.014 0.000 0.932 364 K CA -0.827 55.446 56.287 -0.023 0.000 0.794 364 K CB 2.866 35.355 32.500 -0.020 0.000 1.241 364 K HN 0.611 nan 8.250 nan 0.000 0.428 365 V N -1.487 118.420 119.914 -0.011 0.000 2.735 365 V HA 0.799 4.919 4.120 0.000 0.000 0.310 365 V C -0.026 176.073 176.094 0.008 0.000 1.061 365 V CA -0.838 61.461 62.300 -0.002 0.000 0.913 365 V CB 1.730 33.551 31.823 -0.003 0.000 1.005 365 V HN 0.780 nan 8.190 nan 0.000 0.428 366 G N 2.671 111.479 108.800 0.013 0.000 2.338 366 G HA2 0.586 4.546 3.960 0.000 0.000 0.298 366 G HA3 0.586 4.546 3.960 0.000 0.000 0.298 366 G C 0.100 175.019 174.900 0.031 0.000 1.140 366 G CA -0.285 44.830 45.100 0.025 0.000 0.860 366 G HN 1.569 nan 8.290 nan 0.000 0.470 367 I N -0.013 120.586 120.570 0.049 0.000 3.936 367 I HA 0.697 4.867 4.170 0.000 0.000 0.330 367 I C 0.486 176.644 176.117 0.068 0.000 1.509 367 I CA -0.555 60.778 61.300 0.055 0.000 1.126 367 I CB 0.569 38.604 38.000 0.057 0.000 1.115 367 I HN 0.434 nan 8.210 nan 0.000 0.424 368 A N 0.959 123.814 122.820 0.058 0.000 2.594 368 A HA 0.840 5.160 4.320 0.000 0.000 0.295 368 A C -2.862 174.734 177.584 0.021 0.000 1.071 368 A CA -1.207 50.857 52.037 0.045 0.000 0.685 368 A CB 0.447 19.478 19.000 0.051 0.000 1.285 368 A HN 0.064 nan 8.150 nan 0.000 0.405 369 P HA 0.164 nan 4.420 nan 0.000 0.266 369 P C 1.021 178.317 177.300 -0.007 0.000 1.195 369 P CA -0.433 62.668 63.100 0.001 0.000 0.768 369 P CB 0.457 32.156 31.700 -0.002 0.000 0.838 370 L N 3.271 124.491 121.223 -0.005 0.000 2.051 370 L HA -0.242 4.098 4.340 0.000 0.000 0.214 370 L C 1.641 178.502 176.870 -0.016 0.000 1.076 370 L CA 2.096 56.931 54.840 -0.009 0.000 0.758 370 L CB -1.002 41.054 42.059 -0.004 0.000 0.890 370 L HN 0.366 nan 8.230 nan 0.000 0.433 371 E N -0.861 119.330 120.200 -0.015 0.000 2.347 371 E HA 0.014 4.364 4.350 0.000 0.000 0.196 371 E C 0.612 177.196 176.600 -0.027 0.000 1.008 371 E CA 0.155 56.544 56.400 -0.018 0.000 0.852 371 E CB -0.156 29.536 29.700 -0.013 0.000 0.783 371 E HN 0.401 nan 8.360 nan 0.000 0.505 372 I N 1.868 122.417 120.570 -0.035 0.000 2.496 372 I HA 0.012 4.182 4.170 0.000 0.000 0.285 372 I C -0.304 175.767 176.117 -0.076 0.000 1.080 372 I CA -0.356 60.914 61.300 -0.050 0.000 1.404 372 I CB 0.392 38.362 38.000 -0.050 0.000 1.403 372 I HN -0.103 nan 8.210 nan 0.000 0.539 373 N N 6.246 124.904 118.700 -0.069 0.000 2.508 373 N HA 0.376 5.116 4.740 0.000 0.000 0.264 373 N C -0.714 174.713 175.510 -0.137 0.000 1.216 373 N CA -0.194 52.809 53.050 -0.079 0.000 0.943 373 N CB 1.260 39.721 38.487 -0.044 0.000 1.113 373 N HN 0.422 nan 8.380 nan 0.000 0.447 374 V N -1.573 118.234 119.914 -0.178 0.000 3.074 374 V HA 0.657 4.777 4.120 0.000 0.000 0.314 374 V C -1.235 174.847 176.094 -0.021 0.000 1.117 374 V CA -1.065 61.053 62.300 -0.304 0.000 1.014 374 V CB 2.183 33.475 31.823 -0.885 0.000 1.057 374 V HN 0.636 nan 8.190 nan 0.000 0.438 375 W N 3.111 124.326 121.300 -0.142 0.000 2.417 375 W HA 0.682 5.342 4.660 0.000 0.000 0.315 375 W C -0.243 176.356 176.519 0.133 0.000 1.045 375 W CA -0.953 56.397 57.345 0.009 0.000 1.221 375 W CB 1.468 30.955 29.460 0.045 0.000 1.309 375 W HN 0.794 nan 8.180 nan 0.000 0.453 376 N N 7.302 125.940 118.700 -0.103 0.000 2.757 376 N HA 0.307 5.047 4.740 0.000 0.000 0.296 376 N C -2.822 172.498 175.510 -0.316 0.000 1.874 376 N CA -1.797 51.198 53.050 -0.093 0.000 0.885 376 N CB 0.851 39.391 38.487 0.088 0.000 1.242 376 N HN 0.040 nan 8.380 nan 0.000 0.488 377 P HA 0.130 nan 4.420 nan 0.000 0.276 377 P C 0.221 177.286 177.300 -0.392 0.000 1.230 377 P CA -0.094 62.693 63.100 -0.521 0.000 0.776 377 P CB 1.581 32.796 31.700 -0.808 0.000 0.888 378 A N 3.162 125.769 122.820 -0.356 0.000 2.169 378 A HA 0.190 4.510 4.320 0.000 0.000 0.212 378 A C 0.303 177.250 177.584 -1.062 0.000 1.153 378 A CA 0.819 52.438 52.037 -0.696 0.000 0.756 378 A CB -0.567 17.941 19.000 -0.820 0.000 0.813 378 A HN 0.522 nan 8.150 nan 0.000 0.471 379 F N -0.906 118.975 119.950 -0.115 0.000 2.626 379 F HA 0.511 5.038 4.527 -0.000 0.000 0.311 379 F C -0.535 175.223 175.800 -0.070 0.000 1.088 379 F CA -1.450 56.507 58.000 -0.071 0.000 0.949 379 F CB 1.555 40.529 39.000 -0.044 0.000 1.322 379 F HN 0.156 nan 8.300 nan 0.000 0.461 380 D N -0.030 120.470 120.400 0.168 0.000 2.553 380 D HA 0.593 5.233 4.640 0.000 0.000 0.249 380 D C -1.289 175.090 176.300 0.132 0.000 1.062 380 D CA -0.459 53.618 54.000 0.128 0.000 1.085 380 D CB 1.313 42.171 40.800 0.097 0.000 1.350 380 D HN 0.168 nan 8.370 nan 0.000 0.575 381 I N 0.259 120.893 120.570 0.107 0.000 2.378 381 I HA 0.301 4.471 4.170 0.000 0.000 0.291 381 I C -0.202 175.959 176.117 0.072 0.000 0.992 381 I CA -0.513 60.839 61.300 0.086 0.000 1.154 381 I CB 1.056 39.102 38.000 0.076 0.000 1.315 381 I HN 0.381 nan 8.210 nan 0.000 0.448 382 T N 8.178 122.777 114.554 0.075 0.000 2.770 382 T HA 0.360 4.710 4.350 0.000 0.000 0.297 382 T C -2.392 172.346 174.700 0.064 0.000 0.997 382 T CA -1.231 60.898 62.100 0.048 0.000 0.949 382 T CB 1.320 70.231 68.868 0.071 0.000 0.941 382 T HN 0.351 nan 8.240 nan 0.000 0.457 383 P HA 0.060 nan 4.420 nan 0.000 0.271 383 P C 1.036 178.371 177.300 0.058 0.000 1.218 383 P CA -0.321 62.802 63.100 0.039 0.000 0.780 383 P CB 0.565 32.244 31.700 -0.035 0.000 0.901 384 H N 3.010 122.163 119.070 0.138 0.000 2.457 384 H HA -0.182 4.374 4.556 0.000 0.000 0.297 384 H C 1.127 176.598 175.328 0.238 0.000 1.092 384 H CA 1.827 58.035 56.048 0.266 0.000 1.309 384 H CB -0.741 29.254 29.762 0.389 0.000 1.382 384 H HN 0.510 nan 8.280 nan 0.000 0.535 385 E N 1.686 121.708 120.200 -0.298 0.000 2.219 385 E HA -0.144 4.206 4.350 0.000 0.000 0.198 385 E C 1.977 178.547 176.600 -0.050 0.000 0.998 385 E CA 1.438 57.731 56.400 -0.178 0.000 0.818 385 E CB -0.440 29.129 29.700 -0.219 0.000 0.741 385 E HN 0.485 nan 8.360 nan 0.000 0.477 386 L N 0.480 121.680 121.223 -0.038 0.000 2.592 386 L HA 0.284 4.624 4.340 0.000 0.000 0.227 386 L C 0.489 177.354 176.870 -0.009 0.000 1.127 386 L CA -0.186 54.604 54.840 -0.083 0.000 0.884 386 L CB 0.119 42.062 42.059 -0.193 0.000 1.065 386 L HN 0.139 nan 8.230 nan 0.000 0.457 387 I N -0.088 120.596 120.570 0.189 0.000 2.339 387 I HA 0.092 4.262 4.170 0.000 0.000 0.290 387 I C 0.513 176.848 176.117 0.364 0.000 0.994 387 I CA -0.265 61.267 61.300 0.385 0.000 1.191 387 I CB 1.591 39.868 38.000 0.463 0.000 1.343 387 I HN -0.003 nan 8.210 nan 0.000 0.458 388 D N 4.710 125.236 120.400 0.210 0.000 2.249 388 D HA 0.103 4.743 4.640 0.000 0.000 0.205 388 D C 0.798 177.293 176.300 0.325 0.000 0.962 388 D CA 0.662 54.721 54.000 0.098 0.000 0.860 388 D CB 0.725 41.388 40.800 -0.228 0.000 0.955 388 D HN 0.718 nan 8.370 nan 0.000 0.505 389 G N 0.068 109.180 108.800 0.521 0.000 2.702 389 G HA2 0.502 4.462 3.960 0.000 0.000 0.296 389 G HA3 0.502 4.462 3.960 0.000 0.000 0.296 389 G C -1.485 173.755 174.900 0.566 0.000 1.463 389 G CA -0.697 44.822 45.100 0.698 0.000 0.890 389 G HN -0.022 nan 8.290 nan 0.000 0.534 390 I N 1.814 122.642 120.570 0.430 0.000 2.355 390 I HA 0.382 4.552 4.170 0.000 0.000 0.288 390 I C -0.248 176.027 176.117 0.263 0.000 0.999 390 I CA -0.591 60.835 61.300 0.209 0.000 1.163 390 I CB 1.597 39.549 38.000 -0.081 0.000 1.316 390 I HN 0.210 nan 8.210 nan 0.000 0.454 391 I N 6.481 127.165 120.570 0.190 0.000 2.321 391 I HA 0.357 4.527 4.170 0.000 0.000 0.291 391 I C 0.429 176.609 176.117 0.105 0.000 0.998 391 I CA -0.073 61.308 61.300 0.135 0.000 1.227 391 I CB 1.487 39.523 38.000 0.061 0.000 1.368 391 I HN 0.610 nan 8.210 nan 0.000 0.466 392 T N 1.146 115.781 114.554 0.134 0.000 2.804 392 T HA 0.254 4.604 4.350 0.000 0.000 0.290 392 T C 0.767 175.513 174.700 0.076 0.000 1.099 392 T CA -0.722 61.439 62.100 0.102 0.000 1.011 392 T CB 1.707 70.661 68.868 0.144 0.000 1.291 392 T HN 0.622 nan 8.240 nan 0.000 0.523 393 E N 0.194 120.425 120.200 0.053 0.000 2.418 393 E HA -0.113 4.237 4.350 0.000 0.000 0.197 393 E C 0.834 177.462 176.600 0.047 0.000 1.026 393 E CA 1.010 57.429 56.400 0.032 0.000 0.862 393 E CB -0.172 29.539 29.700 0.017 0.000 0.799 393 E HN 0.866 nan 8.360 nan 0.000 0.518 394 E N 0.720 120.981 120.200 0.102 0.000 2.474 394 E HA 0.289 4.639 4.350 0.000 0.000 0.195 394 E C 0.434 177.068 176.600 0.057 0.000 1.039 394 E CA 0.231 56.695 56.400 0.108 0.000 0.881 394 E CB 0.652 30.462 29.700 0.184 0.000 0.970 394 E HN 0.392 nan 8.360 nan 0.000 0.486 395 G N 0.196 109.024 108.800 0.047 0.000 2.384 395 G HA2 -0.155 3.805 3.960 0.000 0.000 0.668 395 G HA3 -0.155 3.805 3.960 0.000 0.000 0.668 395 G C -1.018 173.875 174.900 -0.011 0.000 1.280 395 G CA -0.929 44.135 45.100 -0.059 0.000 0.992 395 G HN -0.005 nan 8.290 nan 0.000 0.512 396 V N 0.763 120.624 119.914 -0.089 0.000 2.350 396 V HA 0.586 4.706 4.120 0.000 0.000 0.276 396 V C -0.092 175.993 176.094 -0.015 0.000 1.028 396 V CA -0.342 61.982 62.300 0.041 0.000 0.860 396 V CB 0.729 32.564 31.823 0.020 0.000 0.990 396 V HN 0.542 nan 8.190 nan 0.000 0.453 397 F N 3.381 123.422 119.950 0.152 0.000 2.404 397 F HA 0.597 5.124 4.527 -0.000 0.000 0.345 397 F C 0.969 177.010 175.800 0.402 0.000 1.110 397 F CA -0.260 57.880 58.000 0.233 0.000 1.130 397 F CB 1.765 40.898 39.000 0.222 0.000 1.129 397 F HN 0.572 nan 8.300 nan 0.000 0.500 398 T N -0.328 114.457 114.554 0.385 0.000 2.907 398 T HA 0.523 4.873 4.350 0.000 0.000 0.290 398 T C -0.664 173.941 174.700 -0.158 0.000 1.066 398 T CA -1.390 60.820 62.100 0.183 0.000 1.012 398 T CB 1.605 70.535 68.868 0.105 0.000 1.184 398 T HN 0.382 nan 8.240 nan 0.000 0.522 399 K N 1.708 121.837 120.400 -0.451 0.000 2.185 399 K HA 0.337 4.657 4.320 0.000 0.000 0.271 399 K C 0.621 177.114 176.600 -0.179 0.000 1.013 399 K CA -0.778 55.217 56.287 -0.487 0.000 0.943 399 K CB 0.460 32.651 32.500 -0.515 0.000 0.998 399 K HN 0.755 nan 8.250 nan 0.000 0.468 400 N N -0.253 118.378 118.700 -0.115 0.000 2.322 400 N HA -0.066 4.674 4.740 0.000 0.000 0.270 400 N C 0.612 176.095 175.510 -0.044 0.000 1.286 400 N CA -0.040 52.979 53.050 -0.052 0.000 0.948 400 N CB 0.178 38.652 38.487 -0.021 0.000 1.164 400 N HN 0.485 nan 8.380 nan 0.000 0.551 401 S N -1.873 113.814 115.700 -0.023 0.000 2.474 401 S HA -0.085 4.385 4.470 0.000 0.000 0.235 401 S C 1.067 175.661 174.600 -0.011 0.000 0.997 401 S CA 0.669 58.859 58.200 -0.016 0.000 0.949 401 S CB -0.658 62.537 63.200 -0.008 0.000 0.766 401 S HN 0.534 nan 8.310 nan 0.000 0.517 402 S N 0.673 116.370 115.700 -0.005 0.000 2.575 402 S HA 0.474 4.944 4.470 0.000 0.000 0.215 402 S C 1.349 175.959 174.600 0.016 0.000 0.966 402 S CA 0.212 58.416 58.200 0.007 0.000 0.911 402 S CB 0.054 63.264 63.200 0.016 0.000 0.780 402 S HN 1.033 nan 8.310 nan 0.000 0.514 403 G N 1.698 110.495 108.800 -0.006 0.000 2.137 403 G HA2 -0.185 3.775 3.960 0.000 0.000 0.237 403 G HA3 -0.185 3.775 3.960 0.000 0.000 0.237 403 G C -0.415 174.515 174.900 0.049 0.000 1.002 403 G CA -0.299 44.801 45.100 -0.001 0.000 0.702 403 G HN 0.383 nan 8.290 nan 0.000 0.515 404 E N -0.555 119.644 120.200 -0.001 0.000 2.179 404 E HA 0.628 4.978 4.350 0.000 0.000 0.275 404 E C 0.086 176.634 176.600 -0.086 0.000 0.945 404 E CA -0.897 55.504 56.400 0.002 0.000 0.792 404 E CB 0.898 30.614 29.700 0.027 0.000 1.125 404 E HN 0.115 nan 8.360 nan 0.000 0.397 405 F N 1.167 121.120 119.950 0.005 0.000 2.450 405 F HA 0.100 4.627 4.527 0.000 0.000 0.339 405 F C 1.204 177.014 175.800 0.016 0.000 1.146 405 F CA 0.258 58.280 58.000 0.037 0.000 1.267 405 F CB 0.675 39.686 39.000 0.018 0.000 1.178 405 F HN 0.123 nan 8.300 nan 0.000 0.585 406 Q N 3.747 123.702 119.800 0.258 0.000 2.607 406 Q HA 0.302 4.642 4.340 0.000 0.000 0.247 406 Q C -0.102 175.939 176.000 0.069 0.000 1.033 406 Q CA -0.077 55.806 55.803 0.133 0.000 0.769 406 Q CB 0.940 29.739 28.738 0.102 0.000 1.169 406 Q HN 0.686 nan 8.270 nan 0.000 0.508 407 L N 1.025 122.154 121.223 -0.156 0.000 2.629 407 L HA 0.066 4.406 4.340 0.000 0.000 0.230 407 L C 1.085 177.320 176.870 -1.059 0.000 1.151 407 L CA 0.032 54.548 54.840 -0.539 0.000 0.924 407 L CB 0.149 41.925 42.059 -0.473 0.000 1.137 407 L HN 0.448 nan 8.230 nan 0.000 0.457 408 E N 0.729 120.443 120.200 -0.811 0.000 2.130 408 E HA -0.241 4.109 4.350 0.000 0.000 0.196 408 E C 2.373 178.651 176.600 -0.536 0.000 0.998 408 E CA 1.760 57.658 56.400 -0.837 0.000 0.806 408 E CB -0.186 29.382 29.700 -0.220 0.000 0.738 408 E HN 0.500 nan 8.360 nan 0.000 0.459 409 S N 0.031 115.571 115.700 -0.267 0.000 2.419 409 S HA -0.117 4.353 4.470 0.000 0.000 0.233 409 S C 1.780 176.312 174.600 -0.113 0.000 1.016 409 S CA 0.807 58.955 58.200 -0.087 0.000 0.974 409 S CB -0.338 62.908 63.200 0.076 0.000 0.786 409 S HN 0.253 nan 8.310 nan 0.000 0.492 410 L N 0.009 121.061 121.223 -0.285 0.000 2.554 410 L HA 0.294 4.634 4.340 0.000 0.000 0.226 410 L C 0.311 177.189 176.870 0.014 0.000 1.137 410 L CA -0.210 54.519 54.840 -0.185 0.000 0.863 410 L CB -0.346 41.526 42.059 -0.311 0.000 0.985 410 L HN 0.211 nan 8.230 nan 0.000 0.451 411 F N 0.000 119.922 119.950 -0.047 0.000 2.286 411 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 411 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 411 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 411 F HN 0.000 nan 8.300 nan 0.000 0.574