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 3ns1_1_K DATA FIRST_RESID 224 DATA SEQUENCE PKQLRFEGER VTWIQASTLK ELLDLKAQHP EAKLVVGNTE IGIEMKFKNQ DATA SEQUENCE LFPMIICPAW IPELNAVEHG PEGISFGAAC ALSSVEKTLL EAVAKLPTQK DATA SEQUENCE TEVFRGVLEQ LRWFAGKQVK SVASLGGNII TASPISDLNP VFMASGTKLT DATA SEQUENCE IVSRGTRRTV PMDHTFFPSY RKTLLGPEEI LLSIEIPYSR EDEFFSAFKQ DATA SEQUENCE ASRREDDIAK VTCGMRVLFQ PGSMQVKELA LCYGGMADRT ISALKTTQKQ DATA SEQUENCE LSKFWNEKLL QDVCAGLAEE LSLSPDAPGG MIEFRRTLTL SFFFKFYLTV DATA SEQUENCE LKKLG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P C 0.000 177.322 177.300 0.037 0.000 1.155 224 P CA 0.000 63.061 63.100 -0.065 0.000 0.800 224 P CB 0.000 31.622 31.700 -0.130 0.000 0.726 225 K N -0.084 120.379 120.400 0.105 0.000 2.288 225 K HA 0.697 5.017 4.320 0.000 0.000 0.234 225 K C -0.068 176.665 176.600 0.222 0.000 1.037 225 K CA -1.115 55.254 56.287 0.137 0.000 0.914 225 K CB 1.442 33.990 32.500 0.079 0.000 1.197 225 K HN 0.252 nan 8.250 nan 0.000 0.471 226 Q N 1.396 121.275 119.800 0.132 0.000 2.304 226 Q HA 0.261 4.601 4.340 0.000 0.000 0.260 226 Q C -1.202 174.805 176.000 0.013 0.000 0.965 226 Q CA -0.389 55.463 55.803 0.081 0.000 0.898 226 Q CB 0.667 29.421 28.738 0.028 0.000 1.196 226 Q HN 0.529 nan 8.270 nan 0.000 0.402 227 L N 3.189 124.370 121.223 -0.070 0.000 2.331 227 L HA 0.622 4.962 4.340 0.000 0.000 0.275 227 L C -0.028 176.584 176.870 -0.430 0.000 1.022 227 L CA -0.978 53.715 54.840 -0.246 0.000 0.812 227 L CB 1.790 43.672 42.059 -0.294 0.000 1.257 227 L HN 0.718 nan 8.230 nan 0.000 0.435 228 R N 2.128 122.326 120.500 -0.504 0.000 2.437 228 R HA 0.605 4.945 4.340 0.000 0.000 0.310 228 R C -1.814 174.152 176.300 -0.557 0.000 0.955 228 R CA -0.422 55.432 56.100 -0.409 0.000 0.851 228 R CB 1.154 31.353 30.300 -0.168 0.000 1.161 228 R HN 0.440 nan 8.270 nan 0.000 0.446 229 F N 2.122 122.125 119.950 0.088 0.000 2.507 229 F HA 0.376 4.903 4.527 0.000 0.000 0.325 229 F C -0.052 175.776 175.800 0.047 0.000 1.116 229 F CA -0.886 57.129 58.000 0.025 0.000 0.930 229 F CB 2.310 41.261 39.000 -0.082 0.000 1.146 229 F HN 0.353 nan 8.300 nan 0.000 0.447 230 E N 1.380 121.699 120.200 0.198 0.000 2.158 230 E HA 0.578 4.928 4.350 0.000 0.000 0.271 230 E C -0.077 176.576 176.600 0.088 0.000 0.911 230 E CA -0.564 55.906 56.400 0.116 0.000 0.767 230 E CB 2.120 31.865 29.700 0.075 0.000 1.120 230 E HN 0.797 nan 8.360 nan 0.000 0.405 231 G N 1.568 110.413 108.800 0.074 0.000 3.075 231 G HA2 0.120 4.080 3.960 0.000 0.000 0.253 231 G HA3 0.120 4.080 3.960 0.000 0.000 0.253 231 G C 0.283 175.202 174.900 0.032 0.000 1.353 231 G CA -0.385 44.742 45.100 0.044 0.000 1.051 231 G HN 0.535 nan 8.290 nan 0.000 0.553 232 E N -0.877 119.334 120.200 0.019 0.000 2.150 232 E HA -0.020 4.330 4.350 0.000 0.000 0.193 232 E C 2.183 178.793 176.600 0.017 0.000 0.985 232 E CA 0.877 57.284 56.400 0.013 0.000 0.814 232 E CB 0.134 29.836 29.700 0.003 0.000 0.752 232 E HN 0.335 nan 8.360 nan 0.000 0.466 233 R N -0.986 119.529 120.500 0.024 0.000 2.513 233 R HA 0.222 4.562 4.340 0.000 0.000 0.245 233 R C -0.546 175.781 176.300 0.044 0.000 0.908 233 R CA -0.003 56.112 56.100 0.025 0.000 1.023 233 R CB 1.788 32.096 30.300 0.013 0.000 1.338 233 R HN -0.113 nan 8.270 nan 0.000 0.575 234 V N 1.222 121.175 119.914 0.065 0.000 2.735 234 V HA 0.372 4.492 4.120 0.000 0.000 0.310 234 V C -0.338 175.827 176.094 0.118 0.000 1.061 234 V CA -0.668 61.692 62.300 0.101 0.000 0.913 234 V CB 2.272 34.181 31.823 0.145 0.000 1.005 234 V HN 0.016 nan 8.190 nan 0.000 0.428 235 T N 4.059 118.681 114.554 0.113 0.000 2.823 235 T HA 0.448 4.798 4.350 0.000 0.000 0.279 235 T C -1.150 173.666 174.700 0.193 0.000 0.998 235 T CA -0.291 61.882 62.100 0.122 0.000 0.994 235 T CB 1.319 70.204 68.868 0.029 0.000 0.960 235 T HN 0.703 nan 8.240 nan 0.000 0.448 236 W N 5.377 126.689 121.300 0.020 0.000 2.683 236 W HA 0.528 5.188 4.660 0.000 0.000 0.329 236 W C -2.128 174.353 176.519 -0.063 0.000 1.037 236 W CA -1.429 55.929 57.345 0.022 0.000 1.232 236 W CB 0.793 30.334 29.460 0.135 0.000 1.390 236 W HN 0.385 nan 8.180 nan 0.000 0.465 237 I N 5.263 125.760 120.570 -0.123 0.000 2.362 237 I HA 0.094 4.264 4.170 0.000 0.000 0.289 237 I C -0.096 175.858 176.117 -0.271 0.000 0.994 237 I CA -0.769 60.446 61.300 -0.142 0.000 1.158 237 I CB 1.430 39.340 38.000 -0.150 0.000 1.315 237 I HN 0.422 nan 8.210 nan 0.000 0.451 238 Q N 4.947 124.661 119.800 -0.144 0.000 2.377 238 Q HA 0.522 4.862 4.340 0.000 0.000 0.249 238 Q C -0.260 175.604 176.000 -0.226 0.000 1.005 238 Q CA -0.262 55.387 55.803 -0.257 0.000 0.912 238 Q CB 1.053 29.577 28.738 -0.356 0.000 1.223 238 Q HN 0.746 nan 8.270 nan 0.000 0.459 239 A N 2.950 125.660 122.820 -0.183 0.000 2.409 239 A HA 0.319 4.639 4.320 0.000 0.000 0.267 239 A C 0.870 178.496 177.584 0.070 0.000 1.127 239 A CA 0.148 52.152 52.037 -0.055 0.000 0.795 239 A CB 0.310 19.275 19.000 -0.058 0.000 1.061 239 A HN 0.934 nan 8.150 nan 0.000 0.502 240 S N 1.497 117.300 115.700 0.171 0.000 2.558 240 S HA 0.184 4.654 4.470 0.000 0.000 0.217 240 S C 0.595 175.299 174.600 0.174 0.000 0.975 240 S CA 0.740 59.121 58.200 0.302 0.000 0.912 240 S CB 0.006 63.382 63.200 0.293 0.000 0.776 240 S HN 0.682 nan 8.310 nan 0.000 0.526 241 T N 1.308 115.924 114.554 0.104 0.000 2.982 241 T HA 0.397 4.747 4.350 0.000 0.000 0.321 241 T C 0.276 175.000 174.700 0.040 0.000 1.229 241 T CA -0.640 61.499 62.100 0.065 0.000 1.044 241 T CB 1.564 70.463 68.868 0.051 0.000 1.184 241 T HN 0.041 nan 8.240 nan 0.000 0.477 242 L N 3.898 125.139 121.223 0.030 0.000 2.051 242 L HA -0.136 4.204 4.340 0.000 0.000 0.214 242 L C 1.985 178.860 176.870 0.007 0.000 1.076 242 L CA 2.203 57.051 54.840 0.014 0.000 0.758 242 L CB -0.563 41.502 42.059 0.010 0.000 0.890 242 L HN 0.552 nan 8.230 nan 0.000 0.433 243 K N 0.039 120.445 120.400 0.009 0.000 1.985 243 K HA -0.153 4.167 4.320 0.000 0.000 0.210 243 K C 1.986 178.589 176.600 0.004 0.000 1.047 243 K CA 1.851 58.141 56.287 0.005 0.000 0.932 243 K CB -0.709 31.795 32.500 0.007 0.000 0.716 243 K HN 0.414 nan 8.250 nan 0.000 0.439 244 E N 0.335 120.542 120.200 0.011 0.000 2.097 244 E HA -0.224 4.126 4.350 0.000 0.000 0.196 244 E C 1.905 178.504 176.600 -0.003 0.000 1.000 244 E CA 1.269 57.673 56.400 0.008 0.000 0.804 244 E CB -0.255 29.455 29.700 0.016 0.000 0.740 244 E HN 0.157 nan 8.360 nan 0.000 0.454 245 L N 0.741 121.960 121.223 -0.008 0.000 2.012 245 L HA -0.188 4.152 4.340 0.000 0.000 0.210 245 L C 2.002 178.861 176.870 -0.018 0.000 1.073 245 L CA 1.683 56.510 54.840 -0.023 0.000 0.748 245 L CB -0.265 41.779 42.059 -0.026 0.000 0.891 245 L HN 0.098 nan 8.230 nan 0.000 0.431 246 L N -0.779 120.436 121.223 -0.013 0.000 2.109 246 L HA -0.121 4.219 4.340 0.000 0.000 0.207 246 L C 2.294 179.156 176.870 -0.012 0.000 1.086 246 L CA 0.889 55.721 54.840 -0.014 0.000 0.760 246 L CB -0.891 41.160 42.059 -0.012 0.000 0.910 246 L HN 0.259 nan 8.230 nan 0.000 0.437 247 D N 0.503 120.898 120.400 -0.009 0.000 2.092 247 D HA -0.180 4.460 4.640 0.000 0.000 0.193 247 D C 2.384 178.682 176.300 -0.003 0.000 0.994 247 D CA 1.398 55.393 54.000 -0.009 0.000 0.828 247 D CB -0.164 40.634 40.800 -0.003 0.000 0.963 247 D HN 0.245 nan 8.370 nan 0.000 0.450 248 L N 0.245 121.478 121.223 0.015 0.000 2.046 248 L HA -0.170 4.170 4.340 0.000 0.000 0.208 248 L C 2.326 179.235 176.870 0.064 0.000 1.077 248 L CA 0.977 55.855 54.840 0.063 0.000 0.747 248 L CB -0.220 41.862 42.059 0.038 0.000 0.896 248 L HN -0.071 nan 8.230 nan 0.000 0.432 249 K N 0.158 120.566 120.400 0.014 0.000 2.283 249 K HA -0.055 4.265 4.320 0.000 0.000 0.202 249 K C 1.873 178.469 176.600 -0.008 0.000 1.048 249 K CA 1.138 57.428 56.287 0.004 0.000 0.948 249 K CB -0.121 32.369 32.500 -0.018 0.000 0.742 249 K HN 0.271 nan 8.250 nan 0.000 0.458 250 A N 0.273 123.079 122.820 -0.023 0.000 1.855 250 A HA -0.133 4.187 4.320 0.000 0.000 0.213 250 A C 1.983 179.515 177.584 -0.086 0.000 1.195 250 A CA 1.247 53.258 52.037 -0.043 0.000 0.610 250 A CB -0.473 18.503 19.000 -0.040 0.000 0.837 250 A HN 0.403 nan 8.150 nan 0.000 0.444 251 Q N -0.583 119.135 119.800 -0.137 0.000 2.226 251 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 251 Q C -0.161 175.504 176.000 -0.557 0.000 0.975 251 Q CA 1.135 56.733 55.803 -0.341 0.000 0.866 251 Q CB 0.004 28.501 28.738 -0.402 0.000 0.915 251 Q HN 0.749 nan 8.270 nan 0.000 0.440 252 H N -1.440 117.618 119.070 -0.021 0.000 2.448 252 H HA 0.180 4.736 4.556 0.000 0.000 0.237 252 H C -2.120 173.194 175.328 -0.024 0.000 1.391 252 H CA -1.863 54.174 56.048 -0.019 0.000 1.477 252 H CB 1.192 30.941 29.762 -0.021 0.000 1.520 252 H HN 0.074 nan 8.280 nan 0.000 0.502 253 P HA -0.160 nan 4.420 nan 0.000 0.220 253 P C 1.706 179.019 177.300 0.023 0.000 1.148 253 P CA 1.001 64.112 63.100 0.017 0.000 0.803 253 P CB 0.479 32.180 31.700 0.001 0.000 0.782 254 E N 0.268 120.496 120.200 0.046 0.000 2.358 254 E HA 0.003 4.353 4.350 0.000 0.000 0.195 254 E C 0.771 177.391 176.600 0.033 0.000 1.010 254 E CA 0.211 56.639 56.400 0.047 0.000 0.856 254 E CB -1.075 28.666 29.700 0.068 0.000 0.795 254 E HN 0.040 nan 8.360 nan 0.000 0.504 255 A N 1.489 124.325 122.820 0.026 0.000 2.492 255 A HA 0.156 4.476 4.320 0.000 0.000 0.236 255 A C 0.285 177.811 177.584 -0.096 0.000 1.078 255 A CA 0.092 52.113 52.037 -0.027 0.000 0.773 255 A CB 0.327 19.307 19.000 -0.033 0.000 1.023 255 A HN 0.034 nan 8.150 nan 0.000 0.504 256 K N 1.120 121.424 120.400 -0.161 0.000 2.221 256 K HA 0.451 4.771 4.320 0.000 0.000 0.258 256 K C -0.995 175.453 176.600 -0.253 0.000 0.944 256 K CA -0.356 55.772 56.287 -0.265 0.000 0.823 256 K CB 1.517 33.747 32.500 -0.451 0.000 1.113 256 K HN 0.619 nan 8.250 nan 0.000 0.431 257 L N 3.305 124.392 121.223 -0.227 0.000 2.292 257 L HA 0.396 4.736 4.340 0.000 0.000 0.284 257 L C -0.189 176.551 176.870 -0.218 0.000 1.065 257 L CA -0.851 53.861 54.840 -0.214 0.000 0.806 257 L CB 1.324 43.295 42.059 -0.145 0.000 1.175 257 L HN 0.155 nan 8.230 nan 0.000 0.431 258 V N 4.720 124.474 119.914 -0.267 0.000 2.531 258 V HA 0.317 4.437 4.120 0.000 0.000 0.301 258 V C 0.501 176.517 176.094 -0.129 0.000 1.034 258 V CA -0.301 61.885 62.300 -0.190 0.000 0.865 258 V CB 2.240 33.934 31.823 -0.215 0.000 0.995 258 V HN 0.631 nan 8.190 nan 0.000 0.424 259 V N 3.682 123.574 119.914 -0.037 0.000 3.204 259 V HA 0.251 4.371 4.120 0.000 0.000 0.218 259 V C 2.056 178.188 176.094 0.063 0.000 1.159 259 V CA 1.338 63.643 62.300 0.009 0.000 1.282 259 V CB -0.296 31.534 31.823 0.012 0.000 1.225 259 V HN 0.848 nan 8.190 nan 0.000 0.509 260 G N -0.728 108.111 108.800 0.064 0.000 2.683 260 G HA2 -0.086 3.874 3.960 0.000 0.000 0.213 260 G HA3 -0.086 3.874 3.960 0.000 0.000 0.213 260 G C 0.796 175.754 174.900 0.097 0.000 1.142 260 G CA 0.818 45.968 45.100 0.083 0.000 0.793 260 G HN 0.602 nan 8.290 nan 0.000 0.534 261 N N -0.445 118.312 118.700 0.095 0.000 2.863 261 N HA -0.232 4.508 4.740 0.000 0.000 0.245 261 N C 1.440 177.013 175.510 0.105 0.000 1.001 261 N CA 1.933 55.050 53.050 0.110 0.000 0.901 261 N CB -1.685 36.889 38.487 0.146 0.000 1.124 261 N HN 0.413 nan 8.380 nan 0.000 0.582 262 T N -4.112 110.498 114.554 0.094 0.000 3.160 262 T HA 0.125 4.475 4.350 0.000 0.000 0.257 262 T C 1.271 176.026 174.700 0.092 0.000 1.147 262 T CA 1.293 63.450 62.100 0.095 0.000 1.064 262 T CB 0.295 69.219 68.868 0.094 0.000 0.949 262 T HN 0.397 nan 8.240 nan 0.000 0.526 263 E N 0.223 120.475 120.200 0.087 0.000 2.288 263 E HA 0.245 4.595 4.350 0.000 0.000 0.200 263 E C 1.794 178.462 176.600 0.114 0.000 0.880 263 E CA -0.104 56.347 56.400 0.086 0.000 0.971 263 E CB -0.166 29.570 29.700 0.061 0.000 0.954 263 E HN 0.256 nan 8.360 nan 0.000 0.489 264 I N 1.359 121.990 120.570 0.101 0.000 2.226 264 I HA -0.063 4.107 4.170 0.000 0.000 0.245 264 I C 2.300 178.540 176.117 0.205 0.000 1.100 264 I CA 1.704 63.087 61.300 0.139 0.000 1.374 264 I CB -1.555 36.478 38.000 0.054 0.000 1.057 264 I HN 0.325 nan 8.210 nan 0.000 0.413 265 G N 1.455 110.357 108.800 0.170 0.000 2.440 265 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 265 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 265 G C 1.604 176.620 174.900 0.193 0.000 1.154 265 G CA 0.412 45.611 45.100 0.164 0.000 0.767 265 G HN 0.230 nan 8.290 nan 0.000 0.552 266 I N 1.154 121.863 120.570 0.233 0.000 2.315 266 I HA -0.073 4.097 4.170 0.000 0.000 0.248 266 I C 2.537 178.856 176.117 0.336 0.000 1.117 266 I CA 0.962 62.472 61.300 0.350 0.000 1.404 266 I CB -1.048 37.088 38.000 0.227 0.000 1.071 266 I HN 0.371 nan 8.210 nan 0.000 0.419 267 E N 0.166 120.515 120.200 0.249 0.000 2.158 267 E HA -0.112 4.238 4.350 0.000 0.000 0.191 267 E C 2.287 178.983 176.600 0.160 0.000 0.982 267 E CA 0.881 57.419 56.400 0.230 0.000 0.823 267 E CB -0.031 29.845 29.700 0.292 0.000 0.766 267 E HN 0.458 nan 8.360 nan 0.000 0.468 268 M N 0.526 120.216 119.600 0.149 0.000 2.200 268 M HA -0.089 4.391 4.480 0.000 0.000 0.265 268 M C 2.372 178.650 176.300 -0.037 0.000 1.066 268 M CA 1.156 56.479 55.300 0.039 0.000 1.127 268 M CB -0.035 32.609 32.600 0.074 0.000 1.379 268 M HN -0.080 nan 8.290 nan 0.000 0.420 269 K N 0.200 120.554 120.400 -0.077 0.000 2.044 269 K HA -0.047 4.273 4.320 0.000 0.000 0.204 269 K C 1.414 177.763 176.600 -0.417 0.000 1.049 269 K CA 1.384 57.462 56.287 -0.348 0.000 0.945 269 K CB 0.200 32.324 32.500 -0.628 0.000 0.724 269 K HN 0.151 nan 8.250 nan 0.000 0.440 270 F N 0.138 120.105 119.950 0.028 0.000 2.399 270 F HA 0.198 4.725 4.527 0.000 0.000 0.282 270 F C 1.895 177.709 175.800 0.023 0.000 1.027 270 F CA 0.228 58.242 58.000 0.024 0.000 1.333 270 F CB 0.038 39.055 39.000 0.029 0.000 1.132 270 F HN -0.254 nan 8.300 nan 0.000 0.590 271 K N 0.145 120.685 120.400 0.232 0.000 2.432 271 K HA 0.019 4.339 4.320 0.000 0.000 0.196 271 K C -0.029 176.614 176.600 0.072 0.000 1.038 271 K CA 0.701 57.073 56.287 0.142 0.000 0.986 271 K CB -0.044 32.544 32.500 0.147 0.000 0.782 271 K HN 0.162 nan 8.250 nan 0.000 0.485 272 N N -0.031 118.691 118.700 0.037 0.000 2.997 272 N HA -0.142 4.598 4.740 0.000 0.000 0.214 272 N C -0.844 174.607 175.510 -0.098 0.000 0.904 272 N CA 0.602 53.636 53.050 -0.027 0.000 1.021 272 N CB -0.720 37.758 38.487 -0.014 0.000 1.040 272 N HN 0.193 nan 8.380 nan 0.000 0.573 273 Q N 0.759 120.469 119.800 -0.150 0.000 2.474 273 Q HA 0.332 4.672 4.340 0.000 0.000 0.256 273 Q C 0.336 176.035 176.000 -0.502 0.000 1.048 273 Q CA 0.223 55.794 55.803 -0.387 0.000 0.922 273 Q CB 0.903 29.306 28.738 -0.558 0.000 1.288 273 Q HN 0.453 nan 8.270 nan 0.000 0.484 274 L N 1.001 121.848 121.223 -0.625 0.000 2.409 274 L HA 0.486 4.826 4.340 0.000 0.000 0.272 274 L C -1.735 174.783 176.870 -0.586 0.000 0.980 274 L CA -0.311 54.243 54.840 -0.476 0.000 0.826 274 L CB 1.216 43.152 42.059 -0.206 0.000 1.268 274 L HN 0.455 nan 8.230 nan 0.000 0.407 275 F N 6.405 126.369 119.950 0.024 0.000 2.366 275 F HA 0.484 5.011 4.527 0.000 0.000 0.366 275 F C -1.421 174.389 175.800 0.016 0.000 1.096 275 F CA -1.380 56.630 58.000 0.017 0.000 1.060 275 F CB 1.081 40.088 39.000 0.012 0.000 1.282 275 F HN 0.445 nan 8.300 nan 0.000 0.450 276 P HA -0.117 nan 4.420 nan 0.000 0.228 276 P C 0.054 177.397 177.300 0.072 0.000 1.151 276 P CA 0.982 64.133 63.100 0.085 0.000 0.770 276 P CB 0.311 32.041 31.700 0.051 0.000 0.786 277 M N -0.020 119.623 119.600 0.072 0.000 2.165 277 M HA 0.442 4.922 4.480 0.000 0.000 0.283 277 M C -1.678 174.600 176.300 -0.037 0.000 0.978 277 M CA -0.660 54.632 55.300 -0.013 0.000 0.948 277 M CB 1.457 34.002 32.600 -0.092 0.000 1.599 277 M HN -0.328 nan 8.290 nan 0.000 0.450 278 I N 5.505 126.029 120.570 -0.076 0.000 2.569 278 I HA 0.564 4.734 4.170 0.000 0.000 0.296 278 I C -1.050 174.819 176.117 -0.412 0.000 1.028 278 I CA -0.668 60.501 61.300 -0.218 0.000 1.082 278 I CB 2.162 40.054 38.000 -0.180 0.000 1.264 278 I HN 0.683 nan 8.210 nan 0.000 0.429 279 I N 5.197 125.495 120.570 -0.454 0.000 2.465 279 I HA 0.306 4.476 4.170 0.000 0.000 0.291 279 I C -0.777 174.998 176.117 -0.570 0.000 1.014 279 I CA -0.520 60.495 61.300 -0.475 0.000 1.093 279 I CB 1.969 39.809 38.000 -0.266 0.000 1.267 279 I HN 0.506 nan 8.210 nan 0.000 0.431 280 C N 8.865 127.773 119.300 -0.655 0.000 2.264 280 C HA 0.511 4.971 4.460 0.000 0.000 0.322 280 C C -1.429 173.391 174.990 -0.283 0.000 1.210 280 C CA -1.546 57.168 59.018 -0.506 0.000 1.539 280 C CB 0.434 27.836 27.740 -0.563 0.000 2.167 280 C HN 0.622 nan 8.230 nan 0.000 0.463 281 P HA 0.123 nan 4.420 nan 0.000 0.261 281 P C 1.165 178.463 177.300 -0.004 0.000 1.268 281 P CA 0.576 63.627 63.100 -0.082 0.000 0.833 281 P CB 0.158 31.819 31.700 -0.065 0.000 1.231 282 A N -0.109 122.707 122.820 -0.007 0.000 1.948 282 A HA -0.173 4.147 4.320 0.000 0.000 0.220 282 A C 1.861 179.600 177.584 0.258 0.000 1.177 282 A CA 1.310 53.408 52.037 0.102 0.000 0.636 282 A CB -1.758 17.310 19.000 0.113 0.000 0.815 282 A HN 0.171 nan 8.150 nan 0.000 0.449 283 W N 0.004 121.330 121.300 0.044 0.000 2.425 283 W HA 0.150 4.810 4.660 -0.000 0.000 0.277 283 W C 0.639 177.173 176.519 0.024 0.000 1.231 283 W CA -0.498 56.871 57.345 0.040 0.000 1.248 283 W CB -0.807 28.683 29.460 0.049 0.000 1.117 283 W HN 0.133 nan 8.180 nan 0.000 0.568 284 I N 3.764 124.475 120.570 0.234 0.000 2.662 284 I HA -0.050 4.120 4.170 0.000 0.000 0.285 284 I C -1.737 174.433 176.117 0.088 0.000 1.161 284 I CA -1.356 60.022 61.300 0.131 0.000 1.415 284 I CB 0.090 38.139 38.000 0.083 0.000 1.385 284 I HN -0.420 nan 8.210 nan 0.000 0.552 285 P HA 0.285 nan 4.420 nan 0.000 0.284 285 P C -1.106 176.208 177.300 0.025 0.000 1.253 285 P CA -0.323 62.799 63.100 0.037 0.000 0.800 285 P CB 0.679 32.391 31.700 0.021 0.000 0.961 286 E N 1.018 121.226 120.200 0.015 0.000 7.597 286 E HA -0.154 4.196 4.350 0.000 0.000 0.442 286 E C 0.129 176.739 176.600 0.016 0.000 0.437 286 E CA 0.055 56.459 56.400 0.006 0.000 0.811 286 E CB -1.278 28.425 29.700 0.004 0.000 0.962 286 E HN 0.462 nan 8.360 nan 0.000 0.262 287 L N -0.148 121.082 121.223 0.012 0.000 4.235 287 L HA -0.362 3.978 4.340 0.000 0.000 0.385 287 L C 1.192 178.086 176.870 0.039 0.000 0.733 287 L CA 1.687 56.541 54.840 0.023 0.000 2.629 287 L CB -0.959 41.116 42.059 0.026 0.000 1.001 287 L HN 0.718 nan 8.230 nan 0.000 0.662 288 N N -0.300 118.424 118.700 0.041 0.000 2.227 288 N HA 0.300 5.040 4.740 0.000 0.000 0.196 288 N C 0.634 176.167 175.510 0.039 0.000 1.142 288 N CA 0.753 53.833 53.050 0.050 0.000 0.887 288 N CB 0.652 39.173 38.487 0.057 0.000 1.022 288 N HN 0.364 nan 8.380 nan 0.000 0.500 289 A N 1.185 124.014 122.820 0.015 0.000 2.462 289 A HA 0.381 4.701 4.320 0.000 0.000 0.243 289 A C 0.152 177.705 177.584 -0.053 0.000 1.076 289 A CA 0.113 52.142 52.037 -0.014 0.000 0.773 289 A CB 0.443 19.428 19.000 -0.026 0.000 1.010 289 A HN -0.042 nan 8.150 nan 0.000 0.493 290 V N 3.658 123.521 119.914 -0.084 0.000 2.349 290 V HA 0.333 4.453 4.120 0.000 0.000 0.284 290 V C -0.291 175.684 176.094 -0.199 0.000 1.014 290 V CA -0.305 61.865 62.300 -0.217 0.000 0.826 290 V CB 0.783 32.512 31.823 -0.157 0.000 1.009 290 V HN 1.000 nan 8.190 nan 0.000 0.431 291 E N 2.811 122.837 120.200 -0.291 0.000 2.199 291 E HA 0.503 4.853 4.350 0.000 0.000 0.269 291 E C -0.807 175.652 176.600 -0.234 0.000 0.899 291 E CA -0.710 55.593 56.400 -0.161 0.000 0.772 291 E CB 1.779 31.406 29.700 -0.121 0.000 1.155 291 E HN 0.649 nan 8.360 nan 0.000 0.408 292 H N 2.217 121.214 119.070 -0.120 0.000 2.643 292 H HA 0.252 4.808 4.556 -0.000 0.000 0.259 292 H C 0.152 175.483 175.328 0.006 0.000 1.298 292 H CA -0.477 55.535 56.048 -0.061 0.000 1.301 292 H CB 0.856 30.605 29.762 -0.022 0.000 1.422 292 H HN 0.640 nan 8.280 nan 0.000 0.521 293 G N 2.108 110.950 108.800 0.071 0.000 2.563 293 G HA2 0.092 4.052 3.960 0.000 0.000 0.283 293 G HA3 0.092 4.052 3.960 0.000 0.000 0.283 293 G C -0.996 174.007 174.900 0.172 0.000 1.309 293 G CA -0.966 44.183 45.100 0.082 0.000 1.022 293 G HN 0.284 nan 8.290 nan 0.000 0.501 294 P HA 0.017 nan 4.420 nan 0.000 0.222 294 P C 1.041 178.469 177.300 0.214 0.000 1.153 294 P CA 0.880 64.054 63.100 0.124 0.000 0.798 294 P CB 0.435 32.163 31.700 0.047 0.000 0.796 295 E N -0.125 120.177 120.200 0.170 0.000 2.170 295 E HA 0.184 4.534 4.350 0.000 0.000 0.191 295 E C 1.430 178.107 176.600 0.127 0.000 0.981 295 E CA 0.953 57.440 56.400 0.145 0.000 0.830 295 E CB 0.144 29.864 29.700 0.033 0.000 0.775 295 E HN 0.316 nan 8.360 nan 0.000 0.470 296 G N 0.160 108.938 108.800 -0.036 0.000 2.356 296 G HA2 0.366 4.326 3.960 0.000 0.000 0.281 296 G HA3 0.366 4.326 3.960 0.000 0.000 0.281 296 G C -1.495 173.165 174.900 -0.400 0.000 1.246 296 G CA -0.900 43.862 45.100 -0.563 0.000 0.889 296 G HN -0.011 nan 8.290 nan 0.000 0.486 297 I N 1.249 121.569 120.570 -0.415 0.000 2.404 297 I HA 0.538 4.708 4.170 0.000 0.000 0.293 297 I C 0.151 175.962 176.117 -0.510 0.000 0.992 297 I CA -0.704 60.270 61.300 -0.542 0.000 1.149 297 I CB 1.938 39.487 38.000 -0.751 0.000 1.315 297 I HN 0.372 nan 8.210 nan 0.000 0.446 298 S N 6.089 121.454 115.700 -0.559 0.000 2.462 298 S HA 0.665 5.135 4.470 0.000 0.000 0.294 298 S C -0.970 173.288 174.600 -0.571 0.000 1.144 298 S CA -0.367 57.589 58.200 -0.406 0.000 1.088 298 S CB 0.361 63.412 63.200 -0.247 0.000 1.009 298 S HN 0.333 nan 8.310 nan 0.000 0.484 299 F N 2.499 122.349 119.950 -0.168 0.000 2.493 299 F HA 0.509 5.036 4.527 0.000 0.000 0.329 299 F C 1.174 176.909 175.800 -0.108 0.000 1.126 299 F CA -0.719 57.200 58.000 -0.136 0.000 0.937 299 F CB 1.526 40.442 39.000 -0.139 0.000 1.146 299 F HN 0.734 nan 8.300 nan 0.000 0.442 300 G N 1.045 109.896 108.800 0.085 0.000 2.474 300 G HA2 0.268 4.228 3.960 0.000 0.000 0.233 300 G HA3 0.268 4.228 3.960 0.000 0.000 0.233 300 G C 0.829 175.761 174.900 0.053 0.000 1.278 300 G CA 0.108 45.236 45.100 0.048 0.000 0.861 300 G HN 0.956 nan 8.290 nan 0.000 0.567 301 A N 2.021 124.853 122.820 0.020 0.000 2.015 301 A HA 0.237 4.557 4.320 0.000 0.000 0.219 301 A C 2.503 180.096 177.584 0.015 0.000 1.163 301 A CA 2.041 54.082 52.037 0.007 0.000 0.646 301 A CB -0.194 18.803 19.000 -0.005 0.000 0.806 301 A HN 1.350 nan 8.150 nan 0.000 0.448 302 A N -1.423 121.413 122.820 0.025 0.000 2.251 302 A HA 0.264 4.584 4.320 0.000 0.000 0.209 302 A C 0.835 178.442 177.584 0.038 0.000 1.187 302 A CA -0.006 52.049 52.037 0.031 0.000 0.823 302 A CB -0.931 18.093 19.000 0.039 0.000 0.846 302 A HN 0.455 nan 8.150 nan 0.000 0.486 303 C N 1.525 120.849 119.300 0.041 0.000 2.596 303 C HA 0.420 4.880 4.460 0.000 0.000 0.414 303 C C 1.404 176.391 174.990 -0.005 0.000 1.396 303 C CA -0.489 58.553 59.018 0.039 0.000 1.698 303 C CB -1.073 26.718 27.740 0.085 0.000 2.572 303 C HN 0.651 nan 8.230 nan 0.000 0.604 304 A N 4.081 126.899 122.820 -0.002 0.000 2.386 304 A HA 0.361 4.681 4.320 0.000 0.000 0.248 304 A C 1.186 178.721 177.584 -0.082 0.000 1.082 304 A CA -0.381 51.644 52.037 -0.021 0.000 0.789 304 A CB 0.143 19.144 19.000 0.002 0.000 1.025 304 A HN 0.960 nan 8.150 nan 0.000 0.490 305 L N 1.812 122.971 121.223 -0.107 0.000 2.081 305 L HA -0.255 4.085 4.340 0.000 0.000 0.212 305 L C 2.835 179.593 176.870 -0.187 0.000 1.080 305 L CA 2.050 56.772 54.840 -0.195 0.000 0.754 305 L CB -0.543 41.357 42.059 -0.264 0.000 0.893 305 L HN 0.983 nan 8.230 nan 0.000 0.433 306 S N -1.756 113.877 115.700 -0.113 0.000 2.423 306 S HA -0.123 4.347 4.470 0.000 0.000 0.231 306 S C 2.049 176.607 174.600 -0.069 0.000 1.014 306 S CA 1.157 59.308 58.200 -0.083 0.000 0.965 306 S CB -0.179 62.999 63.200 -0.037 0.000 0.785 306 S HN 0.316 nan 8.310 nan 0.000 0.495 307 S N 1.520 117.185 115.700 -0.058 0.000 2.355 307 S HA -0.013 4.457 4.470 0.000 0.000 0.222 307 S C 1.977 176.550 174.600 -0.046 0.000 1.031 307 S CA 1.227 59.417 58.200 -0.017 0.000 0.993 307 S CB -0.605 62.611 63.200 0.027 0.000 0.859 307 S HN 0.443 nan 8.310 nan 0.000 0.453 308 V N 1.819 121.598 119.914 -0.225 0.000 2.287 308 V HA -0.224 3.896 4.120 0.000 0.000 0.248 308 V C 2.459 178.374 176.094 -0.298 0.000 1.053 308 V CA 2.100 64.079 62.300 -0.535 0.000 1.027 308 V CB -0.667 30.701 31.823 -0.759 0.000 0.646 308 V HN 0.516 nan 8.190 nan 0.000 0.447 309 E N 0.217 120.284 120.200 -0.222 0.000 2.038 309 E HA -0.291 4.059 4.350 0.000 0.000 0.195 309 E C 2.417 178.966 176.600 -0.085 0.000 1.000 309 E CA 1.650 57.958 56.400 -0.153 0.000 0.803 309 E CB -0.189 29.430 29.700 -0.136 0.000 0.750 309 E HN 0.416 nan 8.360 nan 0.000 0.448 310 K N -0.075 120.294 120.400 -0.052 0.000 2.026 310 K HA -0.138 4.182 4.320 0.000 0.000 0.208 310 K C 2.087 178.692 176.600 0.008 0.000 1.048 310 K CA 1.904 58.183 56.287 -0.013 0.000 0.929 310 K CB -0.387 32.114 32.500 0.002 0.000 0.713 310 K HN 0.164 nan 8.250 nan 0.000 0.439 311 T N 2.051 116.629 114.554 0.040 0.000 2.788 311 T HA -0.127 4.223 4.350 0.000 0.000 0.268 311 T C 1.766 176.470 174.700 0.005 0.000 1.044 311 T CA 0.929 63.075 62.100 0.078 0.000 1.139 311 T CB -0.048 68.954 68.868 0.222 0.000 0.867 311 T HN 0.046 nan 8.240 nan 0.000 0.454 312 L N 0.518 121.709 121.223 -0.053 0.000 2.072 312 L HA 0.171 4.511 4.340 0.000 0.000 0.205 312 L C 2.286 179.116 176.870 -0.066 0.000 1.079 312 L CA 1.209 55.954 54.840 -0.158 0.000 0.752 312 L CB -1.161 40.777 42.059 -0.202 0.000 0.906 312 L HN 0.247 nan 8.230 nan 0.000 0.436 313 L N -0.750 120.453 121.223 -0.033 0.000 2.043 313 L HA -0.280 4.061 4.340 0.000 0.000 0.212 313 L C 2.473 179.353 176.870 0.017 0.000 1.075 313 L CA 1.443 56.282 54.840 -0.003 0.000 0.752 313 L CB -0.408 41.648 42.059 -0.005 0.000 0.891 313 L HN 0.346 nan 8.230 nan 0.000 0.432 314 E N -0.513 119.697 120.200 0.017 0.000 2.047 314 E HA -0.197 4.153 4.350 0.000 0.000 0.191 314 E C 2.331 178.964 176.600 0.055 0.000 0.987 314 E CA 1.011 57.430 56.400 0.032 0.000 0.799 314 E CB -0.196 29.524 29.700 0.034 0.000 0.752 314 E HN 0.511 nan 8.360 nan 0.000 0.449 315 A N 0.921 123.778 122.820 0.062 0.000 1.908 315 A HA -0.166 4.154 4.320 0.000 0.000 0.218 315 A C 2.462 180.145 177.584 0.164 0.000 1.181 315 A CA 1.243 53.356 52.037 0.127 0.000 0.627 315 A CB -0.690 18.364 19.000 0.091 0.000 0.818 315 A HN 0.134 nan 8.150 nan 0.000 0.445 316 V N -0.506 119.493 119.914 0.141 0.000 2.515 316 V HA -0.171 3.949 4.120 0.000 0.000 0.250 316 V C 2.692 178.840 176.094 0.089 0.000 1.058 316 V CA 1.719 64.105 62.300 0.142 0.000 1.064 316 V CB -0.801 31.091 31.823 0.115 0.000 0.675 316 V HN 0.601 nan 8.190 nan 0.000 0.461 317 A N -1.071 121.788 122.820 0.065 0.000 2.278 317 A HA 0.037 4.357 4.320 0.000 0.000 0.212 317 A C 2.067 179.676 177.584 0.041 0.000 1.213 317 A CA 1.171 53.234 52.037 0.045 0.000 0.840 317 A CB -0.123 18.896 19.000 0.032 0.000 0.866 317 A HN 0.542 nan 8.150 nan 0.000 0.489 318 K N -1.404 119.029 120.400 0.055 0.000 2.550 318 K HA 0.345 4.665 4.320 0.000 0.000 0.205 318 K C -0.188 176.438 176.600 0.044 0.000 1.429 318 K CA -0.112 56.201 56.287 0.043 0.000 0.997 318 K CB 0.284 32.809 32.500 0.041 0.000 1.328 318 K HN 0.357 nan 8.250 nan 0.000 0.546 319 L N 3.468 124.734 121.223 0.072 0.000 2.375 319 L HA 0.463 4.803 4.340 0.000 0.000 0.268 319 L C -2.057 174.836 176.870 0.038 0.000 1.058 319 L CA -2.406 52.469 54.840 0.057 0.000 0.803 319 L CB 0.847 42.973 42.059 0.111 0.000 1.212 319 L HN 0.126 nan 8.230 nan 0.000 0.451 320 P HA 0.081 nan 4.420 nan 0.000 0.272 320 P C 0.374 177.678 177.300 0.006 0.000 1.230 320 P CA -0.299 62.801 63.100 0.001 0.000 0.788 320 P CB 0.601 32.288 31.700 -0.021 0.000 0.949 321 T N 0.389 114.949 114.554 0.010 0.000 2.665 321 T HA -0.217 4.133 4.350 0.000 0.000 0.268 321 T C 1.624 176.317 174.700 -0.012 0.000 1.035 321 T CA 1.878 63.986 62.100 0.014 0.000 1.151 321 T CB -0.505 68.379 68.868 0.027 0.000 0.862 321 T HN 0.457 nan 8.240 nan 0.000 0.438 322 Q N 0.793 120.574 119.800 -0.032 0.000 2.508 322 Q HA 0.039 4.379 4.340 0.000 0.000 0.214 322 Q C 1.641 177.569 176.000 -0.120 0.000 0.979 322 Q CA 1.264 57.019 55.803 -0.081 0.000 0.911 322 Q CB -0.134 28.553 28.738 -0.085 0.000 0.969 322 Q HN 0.413 nan 8.270 nan 0.000 0.504 323 K N -1.716 118.628 120.400 -0.093 0.000 2.355 323 K HA 0.103 4.423 4.320 0.000 0.000 0.198 323 K C 0.592 177.091 176.600 -0.168 0.000 1.039 323 K CA 0.892 57.115 56.287 -0.107 0.000 1.075 323 K CB 0.877 33.319 32.500 -0.098 0.000 0.870 323 K HN 0.228 nan 8.250 nan 0.000 0.540 324 T N -2.126 112.337 114.554 -0.153 0.000 3.228 324 T HA 0.209 4.559 4.350 0.000 0.000 0.278 324 T C 0.863 175.446 174.700 -0.195 0.000 1.014 324 T CA -0.395 61.579 62.100 -0.211 0.000 0.904 324 T CB 0.375 69.304 68.868 0.102 0.000 1.110 324 T HN -0.087 nan 8.240 nan 0.000 0.541 325 E N 1.362 121.437 120.200 -0.209 0.000 2.072 325 E HA -0.056 4.294 4.350 0.000 0.000 0.191 325 E C 2.164 178.630 176.600 -0.223 0.000 0.985 325 E CA 0.929 57.268 56.400 -0.102 0.000 0.801 325 E CB -0.180 29.507 29.700 -0.021 0.000 0.750 325 E HN 0.454 nan 8.360 nan 0.000 0.452 326 V N 1.244 120.866 119.914 -0.486 0.000 2.427 326 V HA -0.211 3.909 4.120 0.000 0.000 0.248 326 V C 2.172 178.086 176.094 -0.299 0.000 1.051 326 V CA 1.356 63.208 62.300 -0.748 0.000 1.048 326 V CB -0.638 30.766 31.823 -0.698 0.000 0.666 326 V HN 0.078 nan 8.190 nan 0.000 0.456 327 F N 0.835 120.655 119.950 -0.216 0.000 2.134 327 F HA -0.087 4.440 4.527 0.000 0.000 0.299 327 F C 2.557 178.286 175.800 -0.119 0.000 1.097 327 F CA 1.154 59.075 58.000 -0.132 0.000 1.264 327 F CB -1.021 37.941 39.000 -0.062 0.000 1.001 327 F HN 0.066 nan 8.300 nan 0.000 0.479 328 R N -0.175 120.379 120.500 0.089 0.000 2.148 328 R HA -0.041 4.299 4.340 0.000 0.000 0.223 328 R C 2.541 178.825 176.300 -0.027 0.000 1.088 328 R CA 0.861 56.978 56.100 0.028 0.000 0.985 328 R CB -0.850 29.466 30.300 0.028 0.000 0.880 328 R HN 0.370 nan 8.270 nan 0.000 0.451 329 G N 0.291 109.064 108.800 -0.044 0.000 2.433 329 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 329 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 329 G C 1.403 176.243 174.900 -0.100 0.000 1.186 329 G CA 0.799 45.877 45.100 -0.037 0.000 0.779 329 G HN 0.125 nan 8.290 nan 0.000 0.543 330 V N 1.139 120.981 119.914 -0.121 0.000 2.332 330 V HA -0.166 3.954 4.120 0.000 0.000 0.248 330 V C 2.924 178.934 176.094 -0.140 0.000 1.055 330 V CA 1.548 63.755 62.300 -0.155 0.000 1.038 330 V CB -0.540 31.214 31.823 -0.114 0.000 0.651 330 V HN 0.333 nan 8.190 nan 0.000 0.450 331 L N -0.504 120.660 121.223 -0.098 0.000 2.083 331 L HA -0.138 4.202 4.340 0.000 0.000 0.209 331 L C 2.783 179.595 176.870 -0.098 0.000 1.083 331 L CA 1.255 56.039 54.840 -0.094 0.000 0.752 331 L CB -0.608 41.417 42.059 -0.056 0.000 0.899 331 L HN 0.333 nan 8.230 nan 0.000 0.433 332 E N -0.056 120.079 120.200 -0.109 0.000 2.051 332 E HA -0.209 4.141 4.350 0.000 0.000 0.192 332 E C 2.251 178.782 176.600 -0.116 0.000 0.991 332 E CA 1.030 57.348 56.400 -0.136 0.000 0.799 332 E CB -0.192 29.400 29.700 -0.180 0.000 0.748 332 E HN 0.450 nan 8.360 nan 0.000 0.449 333 Q N 0.120 119.857 119.800 -0.105 0.000 2.226 333 Q HA -0.032 4.308 4.340 0.000 0.000 0.204 333 Q C 2.266 178.303 176.000 0.063 0.000 0.975 333 Q CA 0.630 56.412 55.803 -0.035 0.000 0.866 333 Q CB -0.152 28.548 28.738 -0.063 0.000 0.915 333 Q HN 0.339 nan 8.270 nan 0.000 0.440 334 L N 0.122 121.314 121.223 -0.052 0.000 2.599 334 L HA -0.005 4.335 4.340 0.000 0.000 0.230 334 L C 2.237 179.117 176.870 0.016 0.000 1.141 334 L CA 0.061 54.838 54.840 -0.106 0.000 0.877 334 L CB -0.084 41.826 42.059 -0.250 0.000 1.009 334 L HN 0.146 nan 8.230 nan 0.000 0.447 335 R N 0.300 120.813 120.500 0.022 0.000 2.126 335 R HA -0.152 4.188 4.340 0.000 0.000 0.224 335 R C 0.295 176.755 176.300 0.266 0.000 1.128 335 R CA 1.343 57.467 56.100 0.041 0.000 0.895 335 R CB -0.290 29.909 30.300 -0.168 0.000 0.817 335 R HN 0.259 nan 8.270 nan 0.000 0.435 336 W N 0.827 122.187 121.300 0.100 0.000 1.789 336 W HA 0.249 4.909 4.660 0.000 0.000 0.333 336 W C -0.764 175.842 176.519 0.146 0.000 0.724 336 W CA -1.219 56.188 57.345 0.102 0.000 2.024 336 W CB -0.882 28.621 29.460 0.072 0.000 2.064 336 W HN 0.040 nan 8.180 nan 0.000 0.390 337 F N 2.160 122.222 119.950 0.185 0.000 2.359 337 F HA 0.611 5.138 4.527 -0.000 0.000 0.370 337 F C 0.796 176.642 175.800 0.077 0.000 1.077 337 F CA -0.398 57.662 58.000 0.101 0.000 1.136 337 F CB 0.203 39.233 39.000 0.050 0.000 1.387 337 F HN 0.207 nan 8.300 nan 0.000 0.468 338 A N 2.990 125.932 122.820 0.203 0.000 6.624 338 A HA 0.042 4.362 4.320 0.000 0.000 0.256 338 A C 0.555 178.241 177.584 0.171 0.000 2.105 338 A CA 0.455 52.592 52.037 0.167 0.000 0.727 338 A CB -1.689 17.427 19.000 0.194 0.000 1.026 338 A HN 1.415 nan 8.150 nan 0.000 0.385 339 G N -2.228 106.643 108.800 0.118 0.000 2.613 339 G HA2 0.527 4.487 3.960 0.000 0.000 0.303 339 G HA3 0.527 4.487 3.960 0.000 0.000 0.303 339 G C 0.629 175.581 174.900 0.086 0.000 1.312 339 G CA 0.188 45.341 45.100 0.087 0.000 1.036 339 G HN 0.808 nan 8.290 nan 0.000 0.513 340 K N -0.457 119.980 120.400 0.061 0.000 2.103 340 K HA -0.131 4.189 4.320 0.000 0.000 0.207 340 K C 2.543 179.173 176.600 0.049 0.000 1.048 340 K CA 1.339 57.655 56.287 0.049 0.000 0.930 340 K CB -0.322 32.200 32.500 0.037 0.000 0.716 340 K HN 0.484 nan 8.250 nan 0.000 0.444 341 Q N 0.543 120.373 119.800 0.050 0.000 2.061 341 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 341 Q C 2.286 178.322 176.000 0.061 0.000 0.984 341 Q CA 1.423 57.255 55.803 0.049 0.000 0.846 341 Q CB -0.591 28.174 28.738 0.045 0.000 0.902 341 Q HN 0.036 nan 8.270 nan 0.000 0.421 342 V N 0.933 120.893 119.914 0.077 0.000 2.307 342 V HA -0.231 3.889 4.120 0.000 0.000 0.245 342 V C 1.927 178.081 176.094 0.101 0.000 1.045 342 V CA 1.753 64.113 62.300 0.100 0.000 1.024 342 V CB -0.446 31.454 31.823 0.128 0.000 0.651 342 V HN 0.323 nan 8.190 nan 0.000 0.449 343 K N -0.093 120.360 120.400 0.089 0.000 2.362 343 K HA -0.063 4.257 4.320 0.000 0.000 0.200 343 K C 2.227 178.832 176.600 0.008 0.000 1.046 343 K CA 1.166 57.471 56.287 0.030 0.000 0.952 343 K CB -0.145 32.351 32.500 -0.006 0.000 0.753 343 K HN 0.345 nan 8.250 nan 0.000 0.466 344 S N 0.395 116.112 115.700 0.029 0.000 2.489 344 S HA -0.052 4.418 4.470 0.000 0.000 0.228 344 S C 1.752 176.374 174.600 0.038 0.000 0.995 344 S CA 0.959 59.175 58.200 0.027 0.000 0.934 344 S CB 0.290 63.510 63.200 0.033 0.000 0.771 344 S HN 0.318 nan 8.310 nan 0.000 0.522 345 V N -2.381 117.563 119.914 0.049 0.000 3.473 345 V HA 0.590 4.710 4.120 0.000 0.000 0.253 345 V C 0.640 176.770 176.094 0.060 0.000 1.340 345 V CA 0.062 62.397 62.300 0.059 0.000 1.103 345 V CB -0.578 31.286 31.823 0.069 0.000 0.881 345 V HN 0.225 nan 8.190 nan 0.000 0.451 346 A N 2.775 125.634 122.820 0.065 0.000 2.545 346 A HA 0.499 4.819 4.320 0.000 0.000 0.253 346 A C 0.762 178.370 177.584 0.040 0.000 1.074 346 A CA 0.930 53.011 52.037 0.073 0.000 0.760 346 A CB -0.493 18.577 19.000 0.115 0.000 1.005 346 A HN 1.223 nan 8.150 nan 0.000 0.506 347 S N 3.170 118.896 115.700 0.043 0.000 2.586 347 S HA 0.396 4.866 4.470 0.000 0.000 0.274 347 S C 1.102 175.716 174.600 0.023 0.000 1.281 347 S CA -0.668 57.547 58.200 0.024 0.000 1.035 347 S CB 0.908 64.125 63.200 0.027 0.000 0.962 347 S HN 0.673 nan 8.310 nan 0.000 0.512 348 L N 2.577 123.796 121.223 -0.006 0.000 1.989 348 L HA -0.050 4.290 4.340 0.000 0.000 0.211 348 L C 2.658 179.558 176.870 0.050 0.000 1.071 348 L CA 2.059 56.902 54.840 0.005 0.000 0.749 348 L CB -1.238 40.787 42.059 -0.057 0.000 0.890 348 L HN 1.034 nan 8.230 nan 0.000 0.431 349 G N -1.199 107.617 108.800 0.027 0.000 2.450 349 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 349 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 349 G C 1.452 176.387 174.900 0.059 0.000 1.130 349 G CA 0.719 45.839 45.100 0.034 0.000 0.760 349 G HN 0.560 nan 8.290 nan 0.000 0.557 350 G N 0.862 109.694 108.800 0.053 0.000 2.421 350 G HA2 -0.305 3.655 3.960 0.000 0.000 0.216 350 G HA3 -0.305 3.655 3.960 0.000 0.000 0.216 350 G C 1.652 176.607 174.900 0.092 0.000 1.171 350 G CA 1.173 46.308 45.100 0.058 0.000 0.775 350 G HN 0.548 nan 8.290 nan 0.000 0.543 351 N N -0.008 118.765 118.700 0.122 0.000 2.166 351 N HA -0.032 4.708 4.740 0.000 0.000 0.186 351 N C 2.161 177.782 175.510 0.186 0.000 1.019 351 N CA 1.030 54.175 53.050 0.159 0.000 0.856 351 N CB -0.159 38.447 38.487 0.198 0.000 0.993 351 N HN 0.427 nan 8.380 nan 0.000 0.426 352 I N -0.104 120.592 120.570 0.210 0.000 2.235 352 I HA -0.164 4.006 4.170 0.000 0.000 0.241 352 I C 1.483 177.781 176.117 0.302 0.000 1.085 352 I CA 0.572 62.046 61.300 0.291 0.000 1.378 352 I CB -0.109 38.032 38.000 0.234 0.000 1.076 352 I HN 0.185 nan 8.210 nan 0.000 0.415 353 I N 0.432 121.120 120.570 0.197 0.000 2.546 353 I HA -0.169 4.001 4.170 0.000 0.000 0.255 353 I C 2.535 178.718 176.117 0.110 0.000 1.163 353 I CA 1.368 62.761 61.300 0.156 0.000 1.457 353 I CB -1.617 36.432 38.000 0.082 0.000 1.092 353 I HN 0.211 nan 8.210 nan 0.000 0.434 354 T N 1.352 115.961 114.554 0.092 0.000 2.759 354 T HA -0.110 4.240 4.350 0.000 0.000 0.269 354 T C 1.295 176.018 174.700 0.040 0.000 1.042 354 T CA 1.423 63.552 62.100 0.048 0.000 1.140 354 T CB -0.301 68.594 68.868 0.046 0.000 0.864 354 T HN 0.556 nan 8.240 nan 0.000 0.455 355 A N 1.366 124.249 122.820 0.105 0.000 2.739 355 A HA -0.142 4.178 4.320 0.000 0.000 0.296 355 A C 0.878 178.415 177.584 -0.077 0.000 1.488 355 A CA 0.700 52.782 52.037 0.075 0.000 0.746 355 A CB -2.228 16.894 19.000 0.203 0.000 1.047 355 A HN 0.536 nan 8.150 nan 0.000 0.477 356 S N -0.212 115.454 115.700 -0.057 0.000 2.549 356 S HA 0.403 4.873 4.470 0.000 0.000 0.286 356 S C -0.416 174.135 174.600 -0.083 0.000 1.314 356 S CA -0.486 57.675 58.200 -0.065 0.000 1.062 356 S CB 0.540 63.724 63.200 -0.026 0.000 0.865 356 S HN 0.343 nan 8.310 nan 0.000 0.498 357 P HA -0.070 nan 4.420 nan 0.000 0.221 357 P C 0.764 178.053 177.300 -0.018 0.000 1.145 357 P CA 1.088 64.176 63.100 -0.020 0.000 0.795 357 P CB -0.177 31.566 31.700 0.071 0.000 0.775 358 I N -5.580 114.984 120.570 -0.010 0.000 3.941 358 I HA 0.258 4.428 4.170 0.000 0.000 0.335 358 I C 0.541 176.646 176.117 -0.020 0.000 1.402 358 I CA -0.454 60.845 61.300 -0.002 0.000 1.112 358 I CB -0.205 37.800 38.000 0.009 0.000 1.043 358 I HN -0.258 nan 8.210 nan 0.000 0.395 359 S N 1.916 117.597 115.700 -0.031 0.000 2.596 359 S HA -0.052 4.418 4.470 0.000 0.000 0.298 359 S C 0.934 175.530 174.600 -0.007 0.000 1.255 359 S CA 0.063 58.256 58.200 -0.012 0.000 1.083 359 S CB 0.063 63.263 63.200 0.000 0.000 0.837 359 S HN 0.404 nan 8.310 nan 0.000 0.499 360 D N 4.158 124.570 120.400 0.019 0.000 2.348 360 D HA 0.007 4.647 4.640 0.000 0.000 0.216 360 D C 1.424 177.694 176.300 -0.049 0.000 0.970 360 D CA 0.776 54.787 54.000 0.020 0.000 0.889 360 D CB 0.197 41.048 40.800 0.085 0.000 0.912 360 D HN 0.566 nan 8.370 nan 0.000 0.524 361 L N 0.159 121.338 121.223 -0.074 0.000 2.362 361 L HA 0.034 4.374 4.340 0.000 0.000 0.204 361 L C 2.042 178.668 176.870 -0.405 0.000 1.060 361 L CA 0.086 54.714 54.840 -0.353 0.000 0.827 361 L CB -0.272 41.622 42.059 -0.275 0.000 1.027 361 L HN -0.183 nan 8.230 nan 0.000 0.474 362 N N 0.808 119.488 118.700 -0.034 0.000 2.060 362 N HA -0.165 4.575 4.740 0.000 0.000 0.195 362 N C -0.859 174.710 175.510 0.099 0.000 1.028 362 N CA 1.687 54.834 53.050 0.161 0.000 0.861 362 N CB -1.508 37.071 38.487 0.153 0.000 1.029 362 N HN 0.232 nan 8.380 nan 0.000 0.428 363 P HA -0.053 nan 4.420 nan 0.000 0.216 363 P C 1.786 179.097 177.300 0.017 0.000 1.150 363 P CA 0.631 63.735 63.100 0.007 0.000 0.837 363 P CB 0.096 31.769 31.700 -0.045 0.000 0.786 364 V N -1.317 118.562 119.914 -0.058 0.000 2.358 364 V HA -0.204 3.916 4.120 0.000 0.000 0.246 364 V C 2.189 178.363 176.094 0.132 0.000 1.047 364 V CA 1.648 63.964 62.300 0.026 0.000 1.035 364 V CB -1.220 30.492 31.823 -0.185 0.000 0.658 364 V HN 0.047 nan 8.190 nan 0.000 0.452 365 F N -1.013 118.982 119.950 0.075 0.000 2.134 365 F HA -0.271 4.256 4.527 -0.000 0.000 0.299 365 F C 2.517 178.355 175.800 0.064 0.000 1.097 365 F CA 1.798 59.822 58.000 0.040 0.000 1.264 365 F CB -0.231 38.789 39.000 0.033 0.000 1.001 365 F HN 0.122 nan 8.300 nan 0.000 0.479 366 M N 0.432 120.219 119.600 0.311 0.000 2.067 366 M HA -0.192 4.288 4.480 0.000 0.000 0.260 366 M C 2.357 178.773 176.300 0.194 0.000 1.069 366 M CA 2.034 57.479 55.300 0.243 0.000 1.117 366 M CB -0.265 32.502 32.600 0.278 0.000 1.334 366 M HN 0.120 nan 8.290 nan 0.000 0.407 367 A N -0.461 122.474 122.820 0.191 0.000 2.121 367 A HA -0.105 4.215 4.320 0.000 0.000 0.218 367 A C 1.989 179.729 177.584 0.260 0.000 1.154 367 A CA 1.785 53.925 52.037 0.171 0.000 0.679 367 A CB -0.700 18.337 19.000 0.062 0.000 0.795 367 A HN 0.720 nan 8.150 nan 0.000 0.458 368 S N -2.385 113.474 115.700 0.265 0.000 2.539 368 S HA 0.400 4.870 4.470 0.000 0.000 0.221 368 S C 1.271 175.918 174.600 0.078 0.000 0.987 368 S CA 0.879 59.182 58.200 0.171 0.000 0.929 368 S CB -0.285 62.924 63.200 0.015 0.000 0.832 368 S HN 1.786 nan 8.310 nan 0.000 0.492 369 G N 1.929 110.780 108.800 0.086 0.000 2.341 369 G HA2 -0.265 3.695 3.960 0.000 0.000 0.292 369 G HA3 -0.265 3.695 3.960 0.000 0.000 0.292 369 G C 0.128 175.013 174.900 -0.026 0.000 1.021 369 G CA 0.427 45.544 45.100 0.027 0.000 0.905 369 G HN 0.584 nan 8.290 nan 0.000 0.508 370 T N 0.587 115.129 114.554 -0.020 0.000 2.891 370 T HA 0.224 4.574 4.350 0.000 0.000 0.296 370 T C 0.933 175.523 174.700 -0.184 0.000 1.025 370 T CA 0.721 62.755 62.100 -0.109 0.000 1.149 370 T CB 0.439 69.217 68.868 -0.150 0.000 1.007 370 T HN 0.514 nan 8.240 nan 0.000 0.528 371 K N 3.319 123.609 120.400 -0.183 0.000 2.156 371 K HA 0.499 4.819 4.320 0.000 0.000 0.271 371 K C -0.489 175.979 176.600 -0.220 0.000 0.995 371 K CA -0.554 55.624 56.287 -0.181 0.000 0.890 371 K CB 1.134 33.558 32.500 -0.128 0.000 1.073 371 K HN 0.433 nan 8.250 nan 0.000 0.454 372 L N 2.289 123.370 121.223 -0.238 0.000 2.313 372 L HA 0.317 4.657 4.340 0.000 0.000 0.283 372 L C -0.248 176.529 176.870 -0.156 0.000 1.013 372 L CA -0.729 53.966 54.840 -0.242 0.000 0.816 372 L CB 1.885 43.724 42.059 -0.367 0.000 1.236 372 L HN 0.583 nan 8.230 nan 0.000 0.419 373 T N 4.601 119.084 114.554 -0.119 0.000 2.738 373 T HA 0.581 4.931 4.350 0.000 0.000 0.298 373 T C -0.074 174.592 174.700 -0.056 0.000 0.962 373 T CA -0.120 61.932 62.100 -0.079 0.000 0.972 373 T CB 0.377 69.204 68.868 -0.069 0.000 0.928 373 T HN 0.241 nan 8.240 nan 0.000 0.474 374 I N 3.258 123.805 120.570 -0.038 0.000 2.441 374 I HA 0.662 4.832 4.170 0.000 0.000 0.295 374 I C -0.400 175.708 176.117 -0.015 0.000 0.994 374 I CA -0.893 60.398 61.300 -0.015 0.000 1.144 374 I CB 1.935 39.943 38.000 0.012 0.000 1.314 374 I HN 0.245 nan 8.210 nan 0.000 0.445 375 V N 4.188 124.094 119.914 -0.013 0.000 2.971 375 V HA 0.702 4.822 4.120 0.000 0.000 0.309 375 V C -0.652 175.434 176.094 -0.014 0.000 1.130 375 V CA -0.258 62.033 62.300 -0.015 0.000 0.964 375 V CB 2.578 34.391 31.823 -0.017 0.000 1.029 375 V HN 0.917 nan 8.190 nan 0.000 0.427 376 S N 3.899 119.590 115.700 -0.015 0.000 2.671 376 S HA 0.636 5.106 4.470 0.000 0.000 0.277 376 S C -0.546 174.045 174.600 -0.015 0.000 1.165 376 S CA -0.951 57.239 58.200 -0.015 0.000 0.822 376 S CB 1.671 64.861 63.200 -0.016 0.000 1.150 376 S HN 0.844 nan 8.310 nan 0.000 0.479 377 R N 0.564 121.055 120.500 -0.015 0.000 2.549 377 R HA 0.375 4.715 4.340 0.000 0.000 0.336 377 R C 1.413 177.704 176.300 -0.014 0.000 0.891 377 R CA 1.757 57.848 56.100 -0.015 0.000 1.102 377 R CB -1.110 29.180 30.300 -0.016 0.000 0.899 377 R HN 1.502 nan 8.270 nan 0.000 0.407 378 G N 2.387 111.179 108.800 -0.013 0.000 4.677 378 G HA2 -0.369 3.591 3.960 0.000 0.000 0.215 378 G HA3 -0.369 3.591 3.960 0.000 0.000 0.215 378 G C 0.165 175.057 174.900 -0.013 0.000 1.506 378 G CA 0.075 45.167 45.100 -0.012 0.000 1.016 378 G HN 0.920 nan 8.290 nan 0.000 0.653 379 T N -0.801 113.746 114.554 -0.013 0.000 2.856 379 T HA 0.530 4.880 4.350 0.000 0.000 0.306 379 T C 0.126 174.818 174.700 -0.014 0.000 1.062 379 T CA 1.083 63.175 62.100 -0.013 0.000 1.083 379 T CB 1.765 70.626 68.868 -0.013 0.000 0.984 379 T HN 1.408 nan 8.240 nan 0.000 0.542 380 R N 1.142 121.633 120.500 -0.015 0.000 2.678 380 R HA 0.431 4.771 4.340 0.000 0.000 0.267 380 R C -1.333 174.955 176.300 -0.019 0.000 1.173 380 R CA -0.827 55.263 56.100 -0.017 0.000 1.061 380 R CB 1.078 31.367 30.300 -0.018 0.000 1.262 380 R HN 1.078 nan 8.270 nan 0.000 0.427 381 R N 1.116 121.603 120.500 -0.022 0.000 2.739 381 R HA 0.568 4.908 4.340 0.000 0.000 0.271 381 R C -1.597 174.682 176.300 -0.035 0.000 1.010 381 R CA -1.070 55.016 56.100 -0.024 0.000 0.897 381 R CB 2.232 32.522 30.300 -0.017 0.000 1.236 381 R HN 0.373 nan 8.270 nan 0.000 0.466 382 T N 1.700 116.229 114.554 -0.041 0.000 2.892 382 T HA 0.368 4.718 4.350 0.000 0.000 0.311 382 T C -0.380 174.281 174.700 -0.065 0.000 1.033 382 T CA -0.742 61.322 62.100 -0.060 0.000 0.991 382 T CB 1.111 69.944 68.868 -0.059 0.000 0.981 382 T HN 0.526 nan 8.240 nan 0.000 0.457 383 V N 1.739 121.600 119.914 -0.088 0.000 2.513 383 V HA 0.791 4.911 4.120 0.000 0.000 0.299 383 V C -2.700 173.312 176.094 -0.136 0.000 1.035 383 V CA -3.075 59.170 62.300 -0.091 0.000 0.889 383 V CB 1.380 33.164 31.823 -0.065 0.000 0.988 383 V HN 0.463 nan 8.190 nan 0.000 0.440 384 P HA 0.166 nan 4.420 nan 0.000 0.271 384 P C -0.352 176.861 177.300 -0.144 0.000 1.216 384 P CA -0.297 62.736 63.100 -0.110 0.000 0.776 384 P CB 0.721 32.388 31.700 -0.054 0.000 0.881 385 M N 3.465 122.958 119.600 -0.179 0.000 2.188 385 M HA 0.117 4.597 4.480 0.000 0.000 0.354 385 M C -0.318 175.968 176.300 -0.023 0.000 1.342 385 M CA 0.552 55.731 55.300 -0.201 0.000 1.117 385 M CB -0.024 32.448 32.600 -0.213 0.000 1.670 385 M HN 0.405 nan 8.290 nan 0.000 0.466 386 D N 2.350 122.757 120.400 0.012 0.000 2.744 386 D HA 0.176 4.816 4.640 0.000 0.000 0.304 386 D C 0.878 177.251 176.300 0.122 0.000 1.179 386 D CA -0.374 53.686 54.000 0.099 0.000 1.024 386 D CB 0.102 40.945 40.800 0.072 0.000 1.453 386 D HN 0.697 nan 8.370 nan 0.000 0.529 387 H N -1.237 117.935 119.070 0.170 0.000 2.460 387 H HA -0.146 4.410 4.556 0.000 0.000 0.297 387 H C 1.227 176.670 175.328 0.191 0.000 1.103 387 H CA 2.102 58.272 56.048 0.205 0.000 1.292 387 H CB -1.134 28.720 29.762 0.153 0.000 1.376 387 H HN 0.526 nan 8.280 nan 0.000 0.531 388 T N -2.639 111.670 114.554 -0.409 0.000 3.085 388 T HA -0.101 4.249 4.350 0.000 0.000 0.263 388 T C 1.741 176.394 174.700 -0.077 0.000 1.127 388 T CA 0.231 62.202 62.100 -0.214 0.000 1.103 388 T CB -0.863 67.845 68.868 -0.267 0.000 0.921 388 T HN 0.245 nan 8.240 nan 0.000 0.510 389 F N 1.685 121.491 119.950 -0.241 0.000 2.365 389 F HA 0.300 4.827 4.527 -0.000 0.000 0.300 389 F C -0.092 175.350 175.800 -0.597 0.000 1.090 389 F CA -0.450 57.287 58.000 -0.438 0.000 1.408 389 F CB -0.093 38.558 39.000 -0.581 0.000 1.060 389 F HN 0.147 nan 8.300 nan 0.000 0.534 390 F N 1.828 121.785 119.950 0.013 0.000 2.307 390 F HA 0.330 4.857 4.527 -0.000 0.000 0.369 390 F C -1.524 174.265 175.800 -0.018 0.000 1.076 390 F CA -2.156 55.819 58.000 -0.041 0.000 1.149 390 F CB 0.330 39.364 39.000 0.057 0.000 1.410 390 F HN -0.196 nan 8.300 nan 0.000 0.481 391 P HA -0.016 nan 4.420 nan 0.000 0.217 391 P C 0.183 177.536 177.300 0.087 0.000 1.154 391 P CA 0.860 63.989 63.100 0.050 0.000 0.841 391 P CB 0.531 32.222 31.700 -0.015 0.000 0.788 392 S N -2.705 113.049 115.700 0.091 0.000 2.685 392 S HA 0.326 4.796 4.470 0.000 0.000 0.282 392 S C -0.909 173.778 174.600 0.145 0.000 1.159 392 S CA -0.937 57.335 58.200 0.120 0.000 0.833 392 S CB 0.275 63.538 63.200 0.104 0.000 1.151 392 S HN 0.020 nan 8.310 nan 0.000 0.485 393 Y N 2.784 123.114 120.300 0.050 0.000 2.921 393 Y HA -0.046 4.504 4.550 -0.000 0.000 0.366 393 Y C 1.321 177.252 175.900 0.051 0.000 1.280 393 Y CA 1.523 59.649 58.100 0.044 0.000 1.630 393 Y CB -0.359 38.122 38.460 0.034 0.000 1.151 393 Y HN 0.890 nan 8.280 nan 0.000 0.552 394 R N 2.125 122.368 120.500 -0.428 0.000 3.758 394 R HA -0.246 4.094 4.340 0.000 0.000 0.299 394 R C -0.686 175.535 176.300 -0.131 0.000 1.182 394 R CA 1.351 57.225 56.100 -0.376 0.000 0.809 394 R CB -1.205 28.705 30.300 -0.650 0.000 1.249 394 R HN 0.631 nan 8.270 nan 0.000 0.497 395 K N 0.201 120.578 120.400 -0.038 0.000 2.385 395 K HA 0.474 4.794 4.320 0.000 0.000 0.248 395 K C 0.214 176.774 176.600 -0.068 0.000 0.955 395 K CA -0.558 55.704 56.287 -0.041 0.000 0.816 395 K CB 2.319 34.798 32.500 -0.035 0.000 1.250 395 K HN 0.092 nan 8.250 nan 0.000 0.434 396 T N -1.857 112.565 114.554 -0.219 0.000 2.930 396 T HA 0.323 4.673 4.350 0.000 0.000 0.290 396 T C -0.206 174.116 174.700 -0.630 0.000 1.052 396 T CA -0.920 60.820 62.100 -0.600 0.000 1.017 396 T CB 1.011 69.444 68.868 -0.726 0.000 1.137 396 T HN 0.306 nan 8.240 nan 0.000 0.511 397 L N 1.874 122.513 121.223 -0.973 0.000 2.533 397 L HA 0.419 4.759 4.340 0.000 0.000 0.239 397 L C -0.895 175.793 176.870 -0.303 0.000 1.376 397 L CA -0.180 54.361 54.840 -0.498 0.000 1.240 397 L CB -1.631 40.218 42.059 -0.351 0.000 1.487 397 L HN 0.505 nan 8.230 nan 0.000 0.419 398 L N 0.126 121.207 121.223 -0.236 0.000 2.334 398 L HA 0.647 4.987 4.340 0.000 0.000 0.273 398 L C 0.984 177.807 176.870 -0.078 0.000 1.013 398 L CA -0.922 53.859 54.840 -0.098 0.000 0.816 398 L CB 1.406 43.430 42.059 -0.059 0.000 1.278 398 L HN 0.342 nan 8.230 nan 0.000 0.431 399 G N 0.810 109.582 108.800 -0.047 0.000 2.634 399 G HA2 0.281 4.241 3.960 0.000 0.000 0.255 399 G HA3 0.281 4.241 3.960 0.000 0.000 0.255 399 G C -1.560 173.319 174.900 -0.035 0.000 1.205 399 G CA -0.799 44.278 45.100 -0.038 0.000 0.884 399 G HN 0.528 nan 8.290 nan 0.000 0.549 400 P HA -0.035 nan 4.420 nan 0.000 0.222 400 P C 0.884 178.171 177.300 -0.023 0.000 1.147 400 P CA 1.071 64.156 63.100 -0.024 0.000 0.790 400 P CB 0.405 32.095 31.700 -0.017 0.000 0.780 401 E N -0.336 119.850 120.200 -0.022 0.000 2.465 401 E HA 0.082 4.432 4.350 0.000 0.000 0.191 401 E C 0.265 176.852 176.600 -0.022 0.000 1.053 401 E CA -0.010 56.377 56.400 -0.021 0.000 0.869 401 E CB 0.221 29.909 29.700 -0.021 0.000 0.977 401 E HN 0.485 nan 8.360 nan 0.000 0.483 402 E N 0.973 121.159 120.200 -0.023 0.000 2.222 402 E HA 0.441 4.791 4.350 0.000 0.000 0.272 402 E C -0.367 176.222 176.600 -0.019 0.000 0.982 402 E CA -0.688 55.700 56.400 -0.018 0.000 0.842 402 E CB 1.725 31.416 29.700 -0.014 0.000 1.144 402 E HN 0.026 nan 8.360 nan 0.000 0.397 403 I N -1.191 119.371 120.570 -0.015 0.000 2.828 403 I HA 0.392 4.562 4.170 0.000 0.000 0.302 403 I C -1.188 174.926 176.117 -0.005 0.000 1.101 403 I CA -1.287 60.004 61.300 -0.015 0.000 1.031 403 I CB 1.166 39.152 38.000 -0.024 0.000 1.231 403 I HN 0.286 nan 8.210 nan 0.000 0.427 404 L N 4.472 125.695 121.223 0.001 0.000 2.319 404 L HA 0.363 4.703 4.340 0.000 0.000 0.280 404 L C 0.229 177.089 176.870 -0.017 0.000 1.099 404 L CA 0.100 54.938 54.840 -0.003 0.000 0.828 404 L CB 1.174 43.239 42.059 0.011 0.000 1.150 404 L HN 0.881 nan 8.230 nan 0.000 0.442 405 L N 3.880 125.087 121.223 -0.026 0.000 2.349 405 L HA 0.453 4.793 4.340 0.000 0.000 0.200 405 L C 0.476 177.328 176.870 -0.031 0.000 1.064 405 L CA 1.267 56.092 54.840 -0.025 0.000 0.821 405 L CB 0.032 42.075 42.059 -0.026 0.000 1.027 405 L HN 0.830 nan 8.230 nan 0.000 0.476 406 S N -1.505 114.165 115.700 -0.050 0.000 2.588 406 S HA 0.656 5.126 4.470 0.000 0.000 0.269 406 S C -1.053 173.490 174.600 -0.096 0.000 1.157 406 S CA -0.739 57.427 58.200 -0.057 0.000 0.824 406 S CB 1.303 64.469 63.200 -0.055 0.000 1.126 406 S HN -0.030 nan 8.310 nan 0.000 0.464 407 I N 1.084 121.595 120.570 -0.098 0.000 2.478 407 I HA 0.468 4.638 4.170 0.000 0.000 0.287 407 I C -0.526 175.510 176.117 -0.134 0.000 1.042 407 I CA -0.107 61.090 61.300 -0.171 0.000 1.067 407 I CB 1.984 39.839 38.000 -0.241 0.000 1.233 407 I HN 0.854 nan 8.210 nan 0.000 0.431 408 E N 7.163 127.262 120.200 -0.169 0.000 2.092 408 E HA 0.510 4.860 4.350 0.000 0.000 0.271 408 E C -1.075 175.447 176.600 -0.129 0.000 0.919 408 E CA -0.554 55.759 56.400 -0.144 0.000 0.760 408 E CB 0.957 30.573 29.700 -0.139 0.000 1.106 408 E HN 0.510 nan 8.360 nan 0.000 0.408 409 I N 7.521 128.056 120.570 -0.058 0.000 2.325 409 I HA 0.258 4.428 4.170 0.000 0.000 0.291 409 I C -1.904 174.209 176.117 -0.006 0.000 1.019 409 I CA -2.147 59.170 61.300 0.029 0.000 1.302 409 I CB 0.975 39.097 38.000 0.204 0.000 1.401 409 I HN 0.389 nan 8.210 nan 0.000 0.485 410 P HA 0.078 nan 4.420 nan 0.000 0.274 410 P C -1.086 175.977 177.300 -0.395 0.000 1.231 410 P CA -0.130 62.854 63.100 -0.194 0.000 0.790 410 P CB 0.436 32.057 31.700 -0.131 0.000 0.951 411 Y N -0.046 120.120 120.300 -0.223 0.000 2.480 411 Y HA 0.097 4.647 4.550 0.000 0.000 0.338 411 Y C 1.702 177.402 175.900 -0.333 0.000 1.220 411 Y CA 0.107 57.970 58.100 -0.396 0.000 1.430 411 Y CB 0.158 38.492 38.460 -0.210 0.000 1.311 411 Y HN 0.319 nan 8.280 nan 0.000 0.575 412 S N 2.690 118.261 115.700 -0.216 0.000 2.584 412 S HA 0.551 5.021 4.470 0.000 0.000 0.273 412 S C -0.163 174.351 174.600 -0.143 0.000 1.311 412 S CA -1.150 56.937 58.200 -0.188 0.000 1.034 412 S CB 1.191 64.254 63.200 -0.229 0.000 0.939 412 S HN 0.625 nan 8.310 nan 0.000 0.513 413 R N 0.437 120.850 120.500 -0.145 0.000 2.517 413 R HA 0.370 4.710 4.340 0.000 0.000 0.250 413 R C -0.014 176.176 176.300 -0.184 0.000 1.213 413 R CA -0.914 55.107 56.100 -0.132 0.000 1.146 413 R CB 0.273 30.514 30.300 -0.099 0.000 1.279 413 R HN 0.626 nan 8.270 nan 0.000 0.597 414 E N 1.983 122.095 120.200 -0.147 0.000 2.392 414 E HA -0.056 4.294 4.350 0.000 0.000 0.264 414 E C -0.326 176.162 176.600 -0.185 0.000 1.024 414 E CA 0.513 56.821 56.400 -0.154 0.000 0.903 414 E CB 0.214 29.862 29.700 -0.086 0.000 0.963 414 E HN 0.541 nan 8.360 nan 0.000 0.432 415 D N 0.874 121.130 120.400 -0.239 0.000 3.076 415 D HA -0.221 4.419 4.640 0.000 0.000 0.218 415 D C 0.033 176.084 176.300 -0.414 0.000 1.156 415 D CA 1.056 54.956 54.000 -0.168 0.000 0.921 415 D CB -0.974 39.866 40.800 0.066 0.000 1.113 415 D HN 0.551 nan 8.370 nan 0.000 0.418 416 E N -0.374 119.401 120.200 -0.709 0.000 2.176 416 E HA 0.556 4.906 4.350 0.000 0.000 0.267 416 E C -0.983 175.133 176.600 -0.807 0.000 0.893 416 E CA -0.543 55.520 56.400 -0.561 0.000 0.761 416 E CB 1.018 30.542 29.700 -0.295 0.000 1.133 416 E HN -0.072 nan 8.360 nan 0.000 0.409 417 F N 3.504 123.410 119.950 -0.074 0.000 2.563 417 F HA 0.599 5.126 4.527 -0.000 0.000 0.316 417 F C -0.782 175.131 175.800 0.189 0.000 1.076 417 F CA -0.886 57.121 58.000 0.012 0.000 0.921 417 F CB 1.606 40.547 39.000 -0.100 0.000 1.209 417 F HN 0.392 nan 8.300 nan 0.000 0.462 418 F N 0.569 120.657 119.950 0.230 0.000 2.608 418 F HA 0.694 5.221 4.527 -0.000 0.000 0.309 418 F C -0.800 175.017 175.800 0.029 0.000 1.103 418 F CA -0.269 57.784 58.000 0.088 0.000 0.954 418 F CB 1.961 40.935 39.000 -0.045 0.000 1.267 418 F HN 0.407 nan 8.300 nan 0.000 0.444 419 S N 2.388 117.868 115.700 -0.368 0.000 2.588 419 S HA 0.952 5.422 4.470 0.000 0.000 0.275 419 S C -1.419 172.768 174.600 -0.689 0.000 1.130 419 S CA -0.681 57.282 58.200 -0.395 0.000 0.855 419 S CB 1.922 64.957 63.200 -0.276 0.000 1.116 419 S HN 0.866 nan 8.310 nan 0.000 0.472 420 A N 1.460 123.787 122.820 -0.822 0.000 2.486 420 A HA 0.926 5.246 4.320 0.000 0.000 0.300 420 A C -1.668 175.250 177.584 -1.109 0.000 1.048 420 A CA -0.571 51.018 52.037 -0.747 0.000 0.696 420 A CB 0.814 19.632 19.000 -0.303 0.000 1.278 420 A HN 0.619 nan 8.150 nan 0.000 0.405 421 F N 0.527 120.207 119.950 -0.451 0.000 2.626 421 F HA 0.691 5.218 4.527 -0.000 0.000 0.311 421 F C 0.035 175.491 175.800 -0.574 0.000 1.088 421 F CA -0.601 56.967 58.000 -0.719 0.000 0.949 421 F CB 2.718 40.796 39.000 -1.537 0.000 1.322 421 F HN 0.652 nan 8.300 nan 0.000 0.461 422 K N 0.882 121.168 120.400 -0.190 0.000 2.543 422 K HA 0.346 4.666 4.320 0.000 0.000 0.255 422 K C -1.526 175.256 176.600 0.302 0.000 0.934 422 K CA -1.064 55.280 56.287 0.095 0.000 0.810 422 K CB 2.393 34.936 32.500 0.070 0.000 1.315 422 K HN 0.702 nan 8.250 nan 0.000 0.433 423 Q N 1.851 121.896 119.800 0.409 0.000 2.315 423 Q HA 0.046 4.386 4.340 0.000 0.000 0.289 423 Q C 0.614 176.778 176.000 0.274 0.000 1.044 423 Q CA 0.710 56.713 55.803 0.333 0.000 0.920 423 Q CB 1.115 29.971 28.738 0.196 0.000 1.214 423 Q HN 0.820 nan 8.270 nan 0.000 0.392 424 A N 3.824 126.823 122.820 0.298 0.000 1.830 424 A HA -0.161 4.159 4.320 0.000 0.000 0.214 424 A C 1.444 179.159 177.584 0.218 0.000 1.218 424 A CA 1.718 53.922 52.037 0.278 0.000 0.628 424 A CB -1.245 17.923 19.000 0.280 0.000 0.860 424 A HN 0.951 nan 8.150 nan 0.000 0.454 425 S N -0.817 114.996 115.700 0.190 0.000 2.078 425 S HA 0.455 4.925 4.470 0.000 0.000 0.194 425 S C 0.369 175.037 174.600 0.113 0.000 1.346 425 S CA 0.844 59.119 58.200 0.125 0.000 1.309 425 S CB 0.091 63.343 63.200 0.086 0.000 0.721 425 S HN 1.510 nan 8.310 nan 0.000 0.396 426 R N -0.893 119.659 120.500 0.087 0.000 5.088 426 R HA 0.295 4.635 4.340 0.000 0.000 0.249 426 R C -0.524 175.798 176.300 0.037 0.000 0.938 426 R CA 0.290 56.428 56.100 0.064 0.000 1.284 426 R CB -0.321 30.004 30.300 0.042 0.000 1.230 426 R HN 0.776 nan 8.270 nan 0.000 0.675 427 R N 1.429 121.949 120.500 0.033 0.000 2.663 427 R HA 0.333 4.673 4.340 0.000 0.000 0.199 427 R C -0.631 175.675 176.300 0.010 0.000 0.870 427 R CA 0.192 56.304 56.100 0.020 0.000 1.040 427 R CB 0.632 30.949 30.300 0.028 0.000 1.524 427 R HN 0.678 nan 8.270 nan 0.000 0.643 428 E N 0.451 120.660 120.200 0.015 0.000 2.316 428 E HA 0.170 4.520 4.350 0.000 0.000 0.258 428 E C -0.523 176.081 176.600 0.006 0.000 0.952 428 E CA -0.740 55.666 56.400 0.009 0.000 0.818 428 E CB 1.684 31.393 29.700 0.016 0.000 1.260 428 E HN 0.035 nan 8.360 nan 0.000 0.416 429 D N 1.041 121.445 120.400 0.005 0.000 2.075 429 D HA -0.132 4.508 4.640 0.000 0.000 0.196 429 D C 0.524 176.832 176.300 0.014 0.000 0.985 429 D CA 1.577 55.576 54.000 -0.000 0.000 0.834 429 D CB 0.204 41.005 40.800 0.002 0.000 0.987 429 D HN 0.459 nan 8.370 nan 0.000 0.452 430 D N -0.192 120.235 120.400 0.044 0.000 2.819 430 D HA 0.125 4.765 4.640 0.000 0.000 0.326 430 D C 0.299 176.645 176.300 0.076 0.000 1.408 430 D CA -0.282 53.752 54.000 0.057 0.000 0.811 430 D CB -0.561 40.285 40.800 0.076 0.000 1.148 430 D HN 0.334 nan 8.370 nan 0.000 0.457 431 I N -4.899 115.704 120.570 0.055 0.000 2.969 431 I HA 0.794 4.964 4.170 0.000 0.000 0.307 431 I C 0.007 176.150 176.117 0.042 0.000 1.149 431 I CA -1.237 60.095 61.300 0.052 0.000 1.008 431 I CB 2.408 40.434 38.000 0.043 0.000 1.232 431 I HN -0.066 nan 8.210 nan 0.000 0.435 432 A N 2.286 125.131 122.820 0.041 0.000 2.800 432 A HA -0.170 4.150 4.320 0.000 0.000 0.292 432 A C -0.010 177.607 177.584 0.055 0.000 1.474 432 A CA 0.870 52.931 52.037 0.041 0.000 0.744 432 A CB -1.484 17.540 19.000 0.041 0.000 1.044 432 A HN 0.765 nan 8.150 nan 0.000 0.489 433 K N 0.878 121.312 120.400 0.056 0.000 2.559 433 K HA 0.487 4.807 4.320 0.000 0.000 0.249 433 K C -0.309 176.343 176.600 0.086 0.000 0.958 433 K CA -0.445 55.886 56.287 0.074 0.000 0.901 433 K CB 1.380 33.922 32.500 0.070 0.000 1.124 433 K HN 0.398 nan 8.250 nan 0.000 0.437 434 V N 3.446 123.407 119.914 0.078 0.000 2.493 434 V HA 0.078 4.198 4.120 0.000 0.000 0.292 434 V C 0.613 176.892 176.094 0.308 0.000 1.016 434 V CA 0.265 62.659 62.300 0.155 0.000 1.097 434 V CB 0.704 32.549 31.823 0.037 0.000 0.947 434 V HN 0.742 nan 8.190 nan 0.000 0.479 435 T N 4.948 119.666 114.554 0.273 0.000 2.916 435 T HA 0.655 5.005 4.350 0.000 0.000 0.298 435 T C -0.735 174.039 174.700 0.123 0.000 1.031 435 T CA -0.313 61.902 62.100 0.191 0.000 0.993 435 T CB 1.050 69.972 68.868 0.090 0.000 1.045 435 T HN 1.123 nan 8.240 nan 0.000 0.454 436 C N 1.781 121.073 119.300 -0.013 0.000 3.173 436 C HA 1.024 5.484 4.460 0.000 0.000 0.310 436 C C 0.158 174.979 174.990 -0.281 0.000 1.306 436 C CA -0.625 58.276 59.018 -0.195 0.000 1.426 436 C CB 0.910 28.434 27.740 -0.359 0.000 1.800 436 C HN 1.136 nan 8.230 nan 0.000 0.470 437 G N 1.966 110.566 108.800 -0.334 0.000 2.530 437 G HA2 0.712 4.672 3.960 0.000 0.000 0.316 437 G HA3 0.712 4.672 3.960 0.000 0.000 0.316 437 G C -1.139 173.386 174.900 -0.626 0.000 1.298 437 G CA -0.660 44.206 45.100 -0.390 0.000 0.948 437 G HN 0.864 nan 8.290 nan 0.000 0.486 438 M N 2.047 120.989 119.600 -1.096 0.000 2.263 438 M HA 0.503 4.983 4.480 0.000 0.000 0.295 438 M C -0.486 174.993 176.300 -1.369 0.000 1.028 438 M CA -0.681 53.910 55.300 -1.182 0.000 0.921 438 M CB 3.228 34.913 32.600 -1.524 0.000 1.601 438 M HN 0.440 nan 8.290 nan 0.000 0.440 439 R N 2.062 122.203 120.500 -0.597 0.000 2.574 439 R HA 0.793 5.133 4.340 0.000 0.000 0.288 439 R C -2.181 174.192 176.300 0.121 0.000 1.004 439 R CA -0.566 55.438 56.100 -0.160 0.000 0.895 439 R CB 2.708 33.027 30.300 0.032 0.000 1.191 439 R HN 0.617 nan 8.270 nan 0.000 0.444 440 V N 5.752 125.751 119.914 0.142 0.000 2.656 440 V HA 0.583 4.703 4.120 0.000 0.000 0.307 440 V C -1.602 174.296 176.094 -0.327 0.000 1.051 440 V CA -0.854 61.383 62.300 -0.106 0.000 0.893 440 V CB 1.947 33.559 31.823 -0.351 0.000 0.999 440 V HN 0.684 nan 8.190 nan 0.000 0.426 441 L N 6.979 127.995 121.223 -0.346 0.000 2.356 441 L HA 0.688 5.028 4.340 0.000 0.000 0.277 441 L C -1.084 175.596 176.870 -0.316 0.000 0.996 441 L CA 0.079 54.735 54.840 -0.307 0.000 0.822 441 L CB 1.499 43.486 42.059 -0.120 0.000 1.256 441 L HN 0.599 nan 8.230 nan 0.000 0.413 442 F N 2.591 122.531 119.950 -0.016 0.000 2.440 442 F HA 0.476 5.003 4.527 0.000 0.000 0.328 442 F C 0.578 176.356 175.800 -0.037 0.000 1.070 442 F CA -1.021 56.962 58.000 -0.029 0.000 1.011 442 F CB 1.104 40.084 39.000 -0.032 0.000 1.226 442 F HN 0.381 nan 8.300 nan 0.000 0.491 443 Q N 1.851 121.760 119.800 0.182 0.000 2.395 443 Q HA 0.118 4.458 4.340 0.000 0.000 0.271 443 Q C -2.314 173.724 176.000 0.063 0.000 1.026 443 Q CA -1.641 54.208 55.803 0.076 0.000 0.900 443 Q CB 0.014 28.768 28.738 0.027 0.000 1.266 443 Q HN 0.169 nan 8.270 nan 0.000 0.430 444 P HA -0.090 nan 4.420 nan 0.000 0.258 444 P C 0.646 177.957 177.300 0.018 0.000 1.172 444 P CA 1.333 64.448 63.100 0.025 0.000 0.762 444 P CB 0.057 31.765 31.700 0.013 0.000 0.764 445 G N 2.246 111.060 108.800 0.023 0.000 2.205 445 G HA2 -0.290 3.670 3.960 0.000 0.000 0.269 445 G HA3 -0.290 3.670 3.960 0.000 0.000 0.269 445 G C 0.508 175.395 174.900 -0.022 0.000 0.977 445 G CA 0.732 45.837 45.100 0.009 0.000 0.652 445 G HN 0.810 nan 8.290 nan 0.000 0.539 446 S N -1.469 114.203 115.700 -0.047 0.000 2.748 446 S HA 0.802 5.272 4.470 0.000 0.000 0.299 446 S C 0.843 175.233 174.600 -0.350 0.000 1.119 446 S CA -0.179 57.937 58.200 -0.139 0.000 0.997 446 S CB 1.461 64.582 63.200 -0.132 0.000 1.223 446 S HN 0.247 nan 8.310 nan 0.000 0.541 447 M N 0.586 119.879 119.600 -0.512 0.000 2.692 447 M HA 0.311 4.791 4.480 0.000 0.000 0.372 447 M C -0.075 175.727 176.300 -0.830 0.000 1.192 447 M CA -0.007 54.751 55.300 -0.904 0.000 0.928 447 M CB 0.638 32.964 32.600 -0.456 0.000 1.366 447 M HN 0.687 nan 8.290 nan 0.000 0.517 448 Q N 1.733 121.173 119.800 -0.599 0.000 2.314 448 Q HA 0.385 4.725 4.340 0.000 0.000 0.259 448 Q C -0.761 175.346 176.000 0.178 0.000 0.951 448 Q CA -0.402 55.144 55.803 -0.429 0.000 0.909 448 Q CB 1.955 30.329 28.738 -0.606 0.000 1.236 448 Q HN 0.084 nan 8.270 nan 0.000 0.444 449 V N 4.940 125.052 119.914 0.330 0.000 2.599 449 V HA -0.077 4.043 4.120 0.000 0.000 0.300 449 V C 1.041 177.253 176.094 0.197 0.000 1.034 449 V CA 0.911 63.440 62.300 0.381 0.000 1.115 449 V CB 1.086 33.144 31.823 0.392 0.000 0.934 449 V HN 0.865 nan 8.190 nan 0.000 0.485 450 K N 3.269 123.747 120.400 0.131 0.000 2.325 450 K HA 0.244 4.564 4.320 0.000 0.000 0.203 450 K C 0.286 176.925 176.600 0.065 0.000 1.128 450 K CA 0.190 56.526 56.287 0.082 0.000 0.931 450 K CB 0.606 33.141 32.500 0.058 0.000 1.125 450 K HN 0.835 nan 8.250 nan 0.000 0.487 451 E N 0.646 120.869 120.200 0.038 0.000 2.312 451 E HA 0.402 4.752 4.350 0.000 0.000 0.267 451 E C -1.694 174.944 176.600 0.062 0.000 0.894 451 E CA -0.964 55.465 56.400 0.050 0.000 0.773 451 E CB 2.534 32.255 29.700 0.035 0.000 1.241 451 E HN -0.041 nan 8.360 nan 0.000 0.432 452 L N 1.187 122.473 121.223 0.104 0.000 2.464 452 L HA 0.732 5.072 4.340 0.000 0.000 0.266 452 L C -1.874 175.073 176.870 0.128 0.000 0.965 452 L CA -0.342 54.593 54.840 0.158 0.000 0.833 452 L CB 2.043 44.243 42.059 0.236 0.000 1.296 452 L HN 0.756 nan 8.230 nan 0.000 0.405 453 A N 5.541 128.428 122.820 0.112 0.000 2.408 453 A HA 0.832 5.152 4.320 0.000 0.000 0.295 453 A C -1.867 175.715 177.584 -0.003 0.000 1.040 453 A CA -0.376 51.699 52.037 0.062 0.000 0.707 453 A CB 1.216 20.250 19.000 0.057 0.000 1.235 453 A HN 0.593 nan 8.150 nan 0.000 0.418 454 L N 2.187 123.420 121.223 0.017 0.000 2.415 454 L HA 0.425 4.765 4.340 0.000 0.000 0.268 454 L C -1.118 175.724 176.870 -0.046 0.000 0.984 454 L CA -0.410 54.396 54.840 -0.056 0.000 0.853 454 L CB 1.588 43.717 42.059 0.116 0.000 1.215 454 L HN 0.727 nan 8.230 nan 0.000 0.419 455 C N 2.139 121.329 119.300 -0.184 0.000 2.379 455 C HA 0.696 5.156 4.460 0.000 0.000 0.323 455 C C -0.489 174.394 174.990 -0.179 0.000 1.262 455 C CA -0.985 58.003 59.018 -0.049 0.000 1.581 455 C CB 0.700 28.463 27.740 0.038 0.000 2.221 455 C HN 0.512 nan 8.230 nan 0.000 0.497 456 Y N 0.621 120.950 120.300 0.048 0.000 2.425 456 Y HA 0.627 5.177 4.550 -0.000 0.000 0.344 456 Y C 0.733 176.647 175.900 0.025 0.000 0.969 456 Y CA -0.091 58.039 58.100 0.050 0.000 1.052 456 Y CB 1.761 40.254 38.460 0.055 0.000 1.215 456 Y HN 0.882 nan 8.280 nan 0.000 0.451 457 G N -0.120 108.786 108.800 0.176 0.000 2.488 457 G HA2 0.446 4.406 3.960 0.000 0.000 0.318 457 G HA3 0.446 4.406 3.960 0.000 0.000 0.318 457 G C 0.645 175.612 174.900 0.112 0.000 1.188 457 G CA -0.479 44.678 45.100 0.094 0.000 0.944 457 G HN 1.264 nan 8.290 nan 0.000 0.495 458 G N -0.559 108.280 108.800 0.066 0.000 2.203 458 G HA2 -0.234 3.726 3.960 0.000 0.000 0.263 458 G HA3 -0.234 3.726 3.960 0.000 0.000 0.263 458 G C 0.876 175.796 174.900 0.033 0.000 1.012 458 G CA 0.930 46.063 45.100 0.054 0.000 0.749 458 G HN 0.456 nan 8.290 nan 0.000 0.512 459 M N -1.086 118.533 119.600 0.031 0.000 2.292 459 M HA 0.597 5.077 4.480 0.000 0.000 0.286 459 M C 0.977 177.277 176.300 0.001 0.000 1.002 459 M CA 0.886 56.181 55.300 -0.009 0.000 1.029 459 M CB 0.268 32.836 32.600 -0.053 0.000 1.537 459 M HN 1.009 nan 8.290 nan 0.000 0.543 460 A N 0.575 123.411 122.820 0.025 0.000 2.594 460 A HA 0.505 4.825 4.320 0.000 0.000 0.307 460 A C -0.665 176.954 177.584 0.059 0.000 1.203 460 A CA -0.175 51.883 52.037 0.034 0.000 0.644 460 A CB 0.098 19.124 19.000 0.042 0.000 1.349 460 A HN 0.237 nan 8.150 nan 0.000 0.510 461 D N 0.026 120.477 120.400 0.085 0.000 2.325 461 D HA 0.139 4.779 4.640 0.000 0.000 0.225 461 D C 0.462 176.871 176.300 0.181 0.000 1.096 461 D CA 0.182 54.282 54.000 0.167 0.000 0.844 461 D CB 0.020 40.921 40.800 0.169 0.000 0.925 461 D HN 0.683 nan 8.370 nan 0.000 0.513 462 R N -1.791 118.759 120.500 0.083 0.000 2.728 462 R HA 0.292 4.632 4.340 0.000 0.000 0.274 462 R C -1.310 174.962 176.300 -0.047 0.000 1.030 462 R CA -0.640 55.455 56.100 -0.008 0.000 0.876 462 R CB -0.423 29.899 30.300 0.037 0.000 1.259 462 R HN -0.198 nan 8.270 nan 0.000 0.468 463 T N 2.640 117.068 114.554 -0.210 0.000 2.867 463 T HA 0.331 4.681 4.350 0.000 0.000 0.297 463 T C 0.575 175.306 174.700 0.052 0.000 0.989 463 T CA 0.072 62.093 62.100 -0.132 0.000 1.159 463 T CB -0.367 68.301 68.868 -0.333 0.000 0.928 463 T HN 0.418 nan 8.240 nan 0.000 0.538 464 I N -0.573 120.068 120.570 0.119 0.000 2.892 464 I HA 0.839 5.009 4.170 0.000 0.000 0.306 464 I C -0.248 175.984 176.117 0.191 0.000 1.078 464 I CA -1.048 60.351 61.300 0.165 0.000 1.032 464 I CB 2.433 40.508 38.000 0.126 0.000 1.229 464 I HN 0.464 nan 8.210 nan 0.000 0.435 465 S N 2.410 118.216 115.700 0.176 0.000 2.537 465 S HA 0.764 5.234 4.470 0.000 0.000 0.301 465 S C 0.030 174.694 174.600 0.107 0.000 1.092 465 S CA -0.439 57.852 58.200 0.152 0.000 1.048 465 S CB 1.649 64.927 63.200 0.131 0.000 1.053 465 S HN 0.956 nan 8.310 nan 0.000 0.501 466 A N 5.250 128.148 122.820 0.129 0.000 3.118 466 A HA 0.374 4.694 4.320 0.000 0.000 0.256 466 A C 1.133 178.738 177.584 0.034 0.000 1.667 466 A CA -0.346 51.739 52.037 0.080 0.000 1.338 466 A CB -0.994 18.076 19.000 0.117 0.000 1.127 466 A HN 0.906 nan 8.150 nan 0.000 0.634 467 L N 0.102 121.321 121.223 -0.006 0.000 1.989 467 L HA -0.226 4.114 4.340 0.000 0.000 0.211 467 L C 2.621 179.482 176.870 -0.015 0.000 1.071 467 L CA 1.856 56.676 54.840 -0.033 0.000 0.749 467 L CB -0.386 41.602 42.059 -0.119 0.000 0.890 467 L HN 0.586 nan 8.230 nan 0.000 0.431 468 K N -0.500 119.887 120.400 -0.020 0.000 2.032 468 K HA -0.183 4.137 4.320 0.000 0.000 0.209 468 K C 2.100 178.695 176.600 -0.008 0.000 1.048 468 K CA 2.105 58.383 56.287 -0.014 0.000 0.927 468 K CB -0.164 32.326 32.500 -0.018 0.000 0.712 468 K HN 0.325 nan 8.250 nan 0.000 0.441 469 T N 0.236 114.782 114.554 -0.014 0.000 2.652 469 T HA -0.179 4.171 4.350 0.000 0.000 0.267 469 T C 2.014 176.713 174.700 -0.001 0.000 1.039 469 T CA 2.219 64.305 62.100 -0.024 0.000 1.153 469 T CB -0.746 68.093 68.868 -0.050 0.000 0.863 469 T HN 0.555 nan 8.240 nan 0.000 0.428 470 T N 0.562 115.131 114.554 0.024 0.000 2.746 470 T HA -0.177 4.173 4.350 0.000 0.000 0.267 470 T C 2.033 176.773 174.700 0.067 0.000 1.039 470 T CA 1.470 63.608 62.100 0.063 0.000 1.142 470 T CB -0.531 68.391 68.868 0.090 0.000 0.866 470 T HN 0.206 nan 8.240 nan 0.000 0.444 471 Q N 1.640 121.468 119.800 0.046 0.000 2.096 471 Q HA -0.142 4.198 4.340 0.000 0.000 0.208 471 Q C 2.218 178.249 176.000 0.052 0.000 0.993 471 Q CA 1.990 57.820 55.803 0.046 0.000 0.862 471 Q CB -0.541 28.214 28.738 0.028 0.000 0.915 471 Q HN 0.565 nan 8.270 nan 0.000 0.416 472 K N -0.631 119.793 120.400 0.039 0.000 2.362 472 K HA -0.139 4.181 4.320 0.000 0.000 0.202 472 K C 1.588 178.225 176.600 0.061 0.000 1.045 472 K CA 1.177 57.488 56.287 0.039 0.000 0.936 472 K CB 0.163 32.674 32.500 0.018 0.000 0.747 472 K HN 0.257 nan 8.250 nan 0.000 0.467 473 Q N -0.162 119.687 119.800 0.083 0.000 2.319 473 Q HA 0.135 4.475 4.340 0.000 0.000 0.202 473 Q C -0.072 176.020 176.000 0.153 0.000 0.896 473 Q CA 0.157 56.032 55.803 0.121 0.000 0.942 473 Q CB 0.267 29.094 28.738 0.149 0.000 1.083 473 Q HN 0.290 nan 8.270 nan 0.000 0.510 474 L N 1.078 122.377 121.223 0.126 0.000 2.534 474 L HA -0.025 4.315 4.340 0.000 0.000 0.271 474 L C 0.705 177.650 176.870 0.126 0.000 1.178 474 L CA 0.271 55.187 54.840 0.126 0.000 0.907 474 L CB 0.164 42.281 42.059 0.097 0.000 1.164 474 L HN 0.171 nan 8.230 nan 0.000 0.482 475 S N -0.314 115.467 115.700 0.136 0.000 1.895 475 S HA -0.180 4.290 4.470 0.000 0.000 0.245 475 S C 0.593 175.306 174.600 0.188 0.000 1.057 475 S CA 0.841 59.123 58.200 0.136 0.000 1.369 475 S CB -0.679 62.598 63.200 0.129 0.000 1.690 475 S HN 0.736 nan 8.310 nan 0.000 0.555 476 K N 0.415 120.947 120.400 0.219 0.000 2.180 476 K HA 0.449 4.769 4.320 0.000 0.000 0.251 476 K C -0.465 176.347 176.600 0.352 0.000 1.014 476 K CA -0.020 56.451 56.287 0.308 0.000 0.913 476 K CB 0.191 32.830 32.500 0.232 0.000 1.008 476 K HN 0.066 nan 8.250 nan 0.000 0.490 477 F N 0.733 120.780 119.950 0.163 0.000 2.403 477 F HA 0.178 4.705 4.527 0.000 0.000 0.326 477 F C 0.248 176.205 175.800 0.262 0.000 1.081 477 F CA -0.552 57.558 58.000 0.184 0.000 1.041 477 F CB 0.672 39.735 39.000 0.105 0.000 1.234 477 F HN 0.471 nan 8.300 nan 0.000 0.503 478 W N 5.761 127.183 121.300 0.204 0.000 2.290 478 W HA 0.165 4.825 4.660 -0.000 0.000 0.408 478 W C -0.940 175.744 176.519 0.276 0.000 0.966 478 W CA -0.219 57.263 57.345 0.229 0.000 1.579 478 W CB -0.198 29.306 29.460 0.074 0.000 1.662 478 W HN 0.692 nan 8.180 nan 0.000 0.341 479 N N 0.235 119.045 118.700 0.184 0.000 2.972 479 N HA 0.101 4.841 4.740 0.000 0.000 0.262 479 N C 0.547 176.086 175.510 0.047 0.000 1.478 479 N CA -0.592 52.570 53.050 0.187 0.000 0.841 479 N CB 0.416 38.995 38.487 0.154 0.000 1.512 479 N HN 0.021 nan 8.380 nan 0.000 0.548 480 E N 0.244 120.486 120.200 0.070 0.000 2.164 480 E HA -0.353 3.997 4.350 0.000 0.000 0.206 480 E C 1.338 177.868 176.600 -0.116 0.000 1.032 480 E CA 2.433 58.811 56.400 -0.038 0.000 0.832 480 E CB -0.022 29.686 29.700 0.015 0.000 0.742 480 E HN 0.640 nan 8.360 nan 0.000 0.460 481 K N -0.177 120.184 120.400 -0.065 0.000 2.155 481 K HA -0.045 4.275 4.320 0.000 0.000 0.203 481 K C 2.128 178.677 176.600 -0.086 0.000 1.052 481 K CA 1.152 57.402 56.287 -0.063 0.000 0.948 481 K CB -0.391 32.095 32.500 -0.024 0.000 0.728 481 K HN 0.317 nan 8.250 nan 0.000 0.448 482 L N 0.362 121.523 121.223 -0.103 0.000 2.056 482 L HA -0.052 4.288 4.340 0.000 0.000 0.207 482 L C 2.090 178.832 176.870 -0.215 0.000 1.078 482 L CA 1.093 55.855 54.840 -0.131 0.000 0.749 482 L CB -0.492 41.482 42.059 -0.141 0.000 0.901 482 L HN 0.331 nan 8.230 nan 0.000 0.433 483 L N -0.136 120.855 121.223 -0.387 0.000 2.013 483 L HA -0.305 4.035 4.340 0.000 0.000 0.212 483 L C 2.478 179.234 176.870 -0.191 0.000 1.073 483 L CA 1.969 56.576 54.840 -0.388 0.000 0.753 483 L CB -0.928 40.678 42.059 -0.754 0.000 0.890 483 L HN 0.430 nan 8.230 nan 0.000 0.432 484 Q N -0.758 118.936 119.800 -0.176 0.000 2.050 484 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 484 Q C 1.866 177.793 176.000 -0.121 0.000 0.980 484 Q CA 1.887 57.612 55.803 -0.130 0.000 0.840 484 Q CB -0.243 28.433 28.738 -0.102 0.000 0.898 484 Q HN 0.627 nan 8.270 nan 0.000 0.424 485 D N -0.141 120.190 120.400 -0.115 0.000 2.149 485 D HA -0.083 4.558 4.640 0.000 0.000 0.201 485 D C 2.028 178.244 176.300 -0.140 0.000 0.972 485 D CA 0.636 54.575 54.000 -0.101 0.000 0.835 485 D CB -0.042 40.718 40.800 -0.067 0.000 0.966 485 D HN 0.030 nan 8.370 nan 0.000 0.476 486 V N 0.707 120.494 119.914 -0.211 0.000 2.358 486 V HA -0.241 3.879 4.120 0.000 0.000 0.246 486 V C 2.655 178.552 176.094 -0.328 0.000 1.047 486 V CA 1.163 63.253 62.300 -0.349 0.000 1.035 486 V CB -0.529 30.860 31.823 -0.723 0.000 0.658 486 V HN 0.275 nan 8.190 nan 0.000 0.452 487 C N 0.334 119.481 119.300 -0.255 0.000 2.432 487 C HA -0.085 4.375 4.460 0.000 0.000 0.277 487 C C 3.125 178.036 174.990 -0.132 0.000 1.249 487 C CA 0.767 59.688 59.018 -0.163 0.000 1.725 487 C CB -1.365 26.312 27.740 -0.104 0.000 2.028 487 C HN 0.626 nan 8.230 nan 0.000 0.477 488 A N 1.010 123.759 122.820 -0.118 0.000 1.883 488 A HA 0.001 4.321 4.320 0.000 0.000 0.217 488 A C 2.434 179.961 177.584 -0.095 0.000 1.186 488 A CA 2.287 54.268 52.037 -0.094 0.000 0.624 488 A CB -1.423 17.529 19.000 -0.080 0.000 0.822 488 A HN 0.556 nan 8.150 nan 0.000 0.444 489 G N -0.305 108.432 108.800 -0.106 0.000 2.440 489 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 489 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 489 G C 1.585 176.422 174.900 -0.105 0.000 1.154 489 G CA 1.154 46.196 45.100 -0.097 0.000 0.767 489 G HN 0.438 nan 8.290 nan 0.000 0.552 490 L N 0.612 121.753 121.223 -0.136 0.000 2.005 490 L HA -0.027 4.313 4.340 0.000 0.000 0.207 490 L C 3.461 180.248 176.870 -0.138 0.000 1.072 490 L CA 1.007 55.761 54.840 -0.144 0.000 0.744 490 L CB -0.606 41.355 42.059 -0.162 0.000 0.895 490 L HN 0.294 nan 8.230 nan 0.000 0.433 491 A N -0.580 122.166 122.820 -0.122 0.000 1.971 491 A HA -0.284 4.036 4.320 0.000 0.000 0.222 491 A C 2.314 179.843 177.584 -0.091 0.000 1.182 491 A CA 2.155 54.129 52.037 -0.105 0.000 0.649 491 A CB -0.456 18.491 19.000 -0.089 0.000 0.818 491 A HN 0.438 nan 8.150 nan 0.000 0.458 492 E N -0.997 119.153 120.200 -0.083 0.000 2.057 492 E HA -0.095 4.255 4.350 0.000 0.000 0.190 492 E C 2.074 178.635 176.600 -0.064 0.000 0.969 492 E CA 1.032 57.392 56.400 -0.066 0.000 0.812 492 E CB -0.191 29.474 29.700 -0.059 0.000 0.777 492 E HN 0.788 nan 8.360 nan 0.000 0.455 493 E N 0.302 120.461 120.200 -0.070 0.000 2.072 493 E HA -0.097 4.253 4.350 0.000 0.000 0.191 493 E C 1.796 178.354 176.600 -0.071 0.000 0.985 493 E CA 0.709 57.073 56.400 -0.060 0.000 0.801 493 E CB 0.100 29.768 29.700 -0.054 0.000 0.750 493 E HN 0.155 nan 8.360 nan 0.000 0.452 494 L N 1.392 122.551 121.223 -0.107 0.000 2.611 494 L HA 0.153 4.493 4.340 0.000 0.000 0.229 494 L C 0.900 177.704 176.870 -0.109 0.000 1.137 494 L CA -0.466 54.297 54.840 -0.128 0.000 0.901 494 L CB 0.037 41.958 42.059 -0.231 0.000 1.098 494 L HN 0.017 nan 8.230 nan 0.000 0.456 495 S N 1.009 116.657 115.700 -0.086 0.000 2.573 495 S HA 0.360 4.830 4.470 0.000 0.000 0.277 495 S C -0.300 174.265 174.600 -0.058 0.000 1.346 495 S CA -0.287 57.869 58.200 -0.073 0.000 1.034 495 S CB 0.735 63.900 63.200 -0.059 0.000 0.879 495 S HN 0.200 nan 8.310 nan 0.000 0.528 496 L N 2.620 123.812 121.223 -0.052 0.000 2.346 496 L HA 0.463 4.803 4.340 0.000 0.000 0.276 496 L C 0.570 177.422 176.870 -0.029 0.000 1.006 496 L CA -0.828 53.989 54.840 -0.039 0.000 0.817 496 L CB 2.110 44.146 42.059 -0.038 0.000 1.272 496 L HN 0.959 nan 8.230 nan 0.000 0.421 497 S N 1.311 116.996 115.700 -0.024 0.000 2.568 497 S HA 0.175 4.645 4.470 0.000 0.000 0.282 497 S C -1.921 172.669 174.600 -0.017 0.000 1.338 497 S CA -0.873 57.316 58.200 -0.019 0.000 1.045 497 S CB 0.621 63.812 63.200 -0.017 0.000 0.873 497 S HN 0.466 nan 8.310 nan 0.000 0.516 498 P HA -0.038 nan 4.420 nan 0.000 0.225 498 P C 0.375 177.669 177.300 -0.009 0.000 1.148 498 P CA 1.089 64.182 63.100 -0.012 0.000 0.779 498 P CB -0.123 31.570 31.700 -0.011 0.000 0.780 499 D N -1.604 118.790 120.400 -0.011 0.000 2.559 499 D HA 0.197 4.837 4.640 0.000 0.000 0.234 499 D C 0.161 176.454 176.300 -0.012 0.000 1.226 499 D CA -0.631 53.362 54.000 -0.010 0.000 0.830 499 D CB -0.456 40.337 40.800 -0.011 0.000 1.028 499 D HN -0.058 nan 8.370 nan 0.000 0.492 500 A N 2.170 124.983 122.820 -0.012 0.000 2.477 500 A HA 0.403 4.723 4.320 0.000 0.000 0.246 500 A C -1.925 175.653 177.584 -0.010 0.000 1.078 500 A CA -0.913 51.116 52.037 -0.013 0.000 0.770 500 A CB -0.122 18.870 19.000 -0.014 0.000 1.011 500 A HN 0.143 nan 8.150 nan 0.000 0.494 501 P HA 0.233 nan 4.420 nan 0.000 0.265 501 P C 0.909 178.209 177.300 -0.001 0.000 1.193 501 P CA 1.309 64.401 63.100 -0.013 0.000 0.765 501 P CB 0.858 32.542 31.700 -0.027 0.000 0.823 502 G N 1.432 110.235 108.800 0.005 0.000 2.258 502 G HA2 -0.054 3.906 3.960 0.000 0.000 0.233 502 G HA3 -0.054 3.906 3.960 0.000 0.000 0.233 502 G C 0.648 175.563 174.900 0.025 0.000 1.006 502 G CA 0.218 45.328 45.100 0.017 0.000 0.620 502 G HN 0.992 nan 8.290 nan 0.000 0.511 503 G N -0.097 108.714 108.800 0.018 0.000 2.564 503 G HA2 -0.019 3.941 3.960 0.000 0.000 0.273 503 G HA3 -0.019 3.941 3.960 0.000 0.000 0.273 503 G C 0.784 175.710 174.900 0.044 0.000 1.242 503 G CA 1.060 46.173 45.100 0.023 0.000 0.951 503 G HN 1.800 nan 8.290 nan 0.000 0.564 504 M N -0.904 118.731 119.600 0.058 0.000 2.393 504 M HA -0.204 4.276 4.480 0.000 0.000 0.201 504 M C 1.482 177.846 176.300 0.107 0.000 0.403 504 M CA 0.654 56.022 55.300 0.113 0.000 0.471 504 M CB -1.385 31.336 32.600 0.203 0.000 1.669 504 M HN 0.532 nan 8.290 nan 0.000 0.864 505 I N -0.174 120.427 120.570 0.052 0.000 2.194 505 I HA -0.255 3.915 4.170 0.000 0.000 0.246 505 I C 2.141 178.268 176.117 0.016 0.000 1.093 505 I CA 2.207 63.520 61.300 0.020 0.000 1.355 505 I CB -0.780 37.222 38.000 0.004 0.000 1.046 505 I HN 0.509 nan 8.210 nan 0.000 0.413 506 E N 0.019 120.245 120.200 0.043 0.000 2.060 506 E HA -0.162 4.188 4.350 0.000 0.000 0.189 506 E C 2.077 178.721 176.600 0.073 0.000 0.974 506 E CA 0.581 57.003 56.400 0.037 0.000 0.808 506 E CB -0.240 29.481 29.700 0.035 0.000 0.768 506 E HN 0.262 nan 8.360 nan 0.000 0.453 507 F N 2.259 122.178 119.950 -0.053 0.000 2.063 507 F HA -0.271 4.256 4.527 0.000 0.000 0.298 507 F C 2.025 177.773 175.800 -0.087 0.000 1.109 507 F CA 1.736 59.700 58.000 -0.061 0.000 1.212 507 F CB -0.126 38.849 39.000 -0.041 0.000 0.973 507 F HN -0.136 nan 8.300 nan 0.000 0.480 508 R N -0.316 120.087 120.500 -0.162 0.000 2.070 508 R HA -0.168 4.172 4.340 0.000 0.000 0.233 508 R C 2.486 178.622 176.300 -0.273 0.000 1.137 508 R CA 1.366 57.291 56.100 -0.292 0.000 0.945 508 R CB -0.676 29.536 30.300 -0.146 0.000 0.845 508 R HN 0.226 nan 8.270 nan 0.000 0.430 509 R N 0.512 120.908 120.500 -0.173 0.000 2.112 509 R HA -0.159 4.181 4.340 0.000 0.000 0.242 509 R C 2.020 178.212 176.300 -0.180 0.000 1.137 509 R CA 2.254 58.256 56.100 -0.163 0.000 0.944 509 R CB -0.652 29.585 30.300 -0.106 0.000 0.857 509 R HN 0.222 nan 8.270 nan 0.000 0.435 510 T N 1.809 116.269 114.554 -0.156 0.000 2.759 510 T HA -0.120 4.230 4.350 0.000 0.000 0.269 510 T C 1.875 176.428 174.700 -0.246 0.000 1.042 510 T CA 1.259 63.272 62.100 -0.145 0.000 1.140 510 T CB -0.108 68.723 68.868 -0.061 0.000 0.864 510 T HN 0.205 nan 8.240 nan 0.000 0.455 511 L N 1.074 122.037 121.223 -0.433 0.000 2.046 511 L HA -0.123 4.217 4.340 0.000 0.000 0.208 511 L C 3.113 179.619 176.870 -0.607 0.000 1.077 511 L CA 1.764 56.169 54.840 -0.725 0.000 0.747 511 L CB -1.145 40.318 42.059 -0.994 0.000 0.896 511 L HN 0.462 nan 8.230 nan 0.000 0.432 512 T N -1.974 112.382 114.554 -0.330 0.000 2.788 512 T HA -0.155 4.195 4.350 0.000 0.000 0.268 512 T C 1.834 176.574 174.700 0.068 0.000 1.044 512 T CA 0.944 62.987 62.100 -0.096 0.000 1.139 512 T CB -0.398 68.252 68.868 -0.364 0.000 0.867 512 T HN 0.203 nan 8.240 nan 0.000 0.454 513 L N 0.762 121.971 121.223 -0.023 0.000 2.072 513 L HA 0.006 4.346 4.340 0.000 0.000 0.205 513 L C 3.166 180.147 176.870 0.185 0.000 1.079 513 L CA 1.324 56.212 54.840 0.079 0.000 0.752 513 L CB -0.918 41.136 42.059 -0.009 0.000 0.906 513 L HN 0.330 nan 8.230 nan 0.000 0.436 514 S N -0.043 115.689 115.700 0.053 0.000 2.368 514 S HA -0.102 4.368 4.470 0.000 0.000 0.225 514 S C 1.903 176.628 174.600 0.209 0.000 1.030 514 S CA 1.209 59.474 58.200 0.109 0.000 0.999 514 S CB -0.391 62.789 63.200 -0.032 0.000 0.844 514 S HN 0.275 nan 8.310 nan 0.000 0.459 515 F N 0.255 120.219 119.950 0.024 0.000 2.161 515 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 515 F C 2.172 178.035 175.800 0.105 0.000 1.089 515 F CA 0.889 58.810 58.000 -0.130 0.000 1.282 515 F CB -0.286 38.743 39.000 0.049 0.000 1.010 515 F HN 0.207 nan 8.300 nan 0.000 0.485 516 F N 0.225 120.409 119.950 0.390 0.000 2.146 516 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 516 F C 2.169 178.239 175.800 0.450 0.000 1.096 516 F CA 1.072 59.336 58.000 0.439 0.000 1.275 516 F CB -0.750 38.467 39.000 0.363 0.000 1.008 516 F HN -0.075 nan 8.300 nan 0.000 0.480 517 F N 1.640 121.736 119.950 0.243 0.000 2.154 517 F HA -0.206 4.321 4.527 -0.000 0.000 0.301 517 F C 2.205 178.064 175.800 0.098 0.000 1.087 517 F CA 1.849 59.932 58.000 0.139 0.000 1.274 517 F CB -0.722 38.354 39.000 0.126 0.000 1.009 517 F HN -0.079 nan 8.300 nan 0.000 0.485 518 K N -1.005 119.373 120.400 -0.038 0.000 2.025 518 K HA -0.193 4.127 4.320 0.000 0.000 0.207 518 K C 2.122 178.736 176.600 0.023 0.000 1.049 518 K CA 1.613 57.809 56.287 -0.153 0.000 0.933 518 K CB -0.721 31.613 32.500 -0.278 0.000 0.714 518 K HN 0.284 nan 8.250 nan 0.000 0.438 519 F N 1.271 121.227 119.950 0.012 0.000 2.069 519 F HA -0.304 4.223 4.527 0.000 0.000 0.298 519 F C 2.222 178.000 175.800 -0.036 0.000 1.113 519 F CA 1.429 59.456 58.000 0.045 0.000 1.214 519 F CB -0.968 38.074 39.000 0.071 0.000 0.978 519 F HN 0.081 nan 8.300 nan 0.000 0.474 520 Y N 0.925 120.950 120.300 -0.459 0.000 2.062 520 Y HA -0.321 4.229 4.550 -0.000 0.000 0.276 520 Y C 2.126 177.965 175.900 -0.101 0.000 1.189 520 Y CA 2.497 60.411 58.100 -0.309 0.000 1.130 520 Y CB -0.861 37.311 38.460 -0.480 0.000 0.959 520 Y HN 0.182 nan 8.280 nan 0.000 0.499 521 L N -1.229 119.736 121.223 -0.429 0.000 2.093 521 L HA -0.200 4.140 4.340 0.000 0.000 0.208 521 L C 2.348 179.025 176.870 -0.322 0.000 1.085 521 L CA 1.690 56.262 54.840 -0.446 0.000 0.755 521 L CB -0.949 40.850 42.059 -0.434 0.000 0.904 521 L HN 0.202 nan 8.230 nan 0.000 0.435 522 T N -0.452 113.957 114.554 -0.242 0.000 2.821 522 T HA -0.120 4.230 4.350 0.000 0.000 0.267 522 T C 2.064 176.581 174.700 -0.305 0.000 1.046 522 T CA 1.054 63.048 62.100 -0.176 0.000 1.139 522 T CB -0.095 68.767 68.868 -0.010 0.000 0.871 522 T HN 0.028 nan 8.240 nan 0.000 0.454 523 V N 1.639 121.278 119.914 -0.459 0.000 2.255 523 V HA -0.160 3.960 4.120 0.000 0.000 0.247 523 V C 2.512 178.225 176.094 -0.635 0.000 1.051 523 V CA 1.587 63.459 62.300 -0.713 0.000 1.018 523 V CB -0.719 30.521 31.823 -0.971 0.000 0.641 523 V HN 0.429 nan 8.190 nan 0.000 0.445 524 L N -0.366 120.589 121.223 -0.447 0.000 1.997 524 L HA -0.262 4.078 4.340 0.000 0.000 0.216 524 L C 2.735 179.436 176.870 -0.282 0.000 1.074 524 L CA 1.840 56.483 54.840 -0.328 0.000 0.763 524 L CB -0.709 41.177 42.059 -0.289 0.000 0.890 524 L HN 0.261 nan 8.230 nan 0.000 0.434 525 K N 0.566 120.814 120.400 -0.254 0.000 2.152 525 K HA -0.194 4.126 4.320 0.000 0.000 0.206 525 K C 1.888 178.372 176.600 -0.195 0.000 1.048 525 K CA 1.511 57.687 56.287 -0.185 0.000 0.933 525 K CB -0.021 32.390 32.500 -0.147 0.000 0.721 525 K HN 0.358 nan 8.250 nan 0.000 0.447 526 K N -0.167 120.053 120.400 -0.301 0.000 2.426 526 K HA 0.092 4.412 4.320 0.000 0.000 0.193 526 K C 1.431 177.829 176.600 -0.337 0.000 1.028 526 K CA 0.092 56.189 56.287 -0.317 0.000 1.047 526 K CB 0.343 32.557 32.500 -0.475 0.000 0.821 526 K HN 0.032 nan 8.250 nan 0.000 0.513 527 L N -0.990 120.022 121.223 -0.351 0.000 2.615 527 L HA 0.286 4.626 4.340 0.000 0.000 0.206 527 L C 1.403 178.188 176.870 -0.141 0.000 1.581 527 L CA -0.469 54.231 54.840 -0.234 0.000 3.015 527 L CB -0.775 41.097 42.059 -0.312 0.000 2.814 527 L HN -0.002 nan 8.230 nan 0.000 0.914 528 G N 0.000 108.721 108.800 -0.132 0.000 5.446 528 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 528 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 528 G CA 0.000 45.048 45.100 -0.086 0.000 0.502 528 G HN 0.000 nan 8.290 nan 0.000 0.925