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 2v2f_1_F DATA FIRST_RESID 268 DATA SEQUENCE YPAYMDNYLK EVINQVEQET GYNLLTTGMD VYTNVDQEAQ KHLWDIYNSD DATA SEQUENCE QYVSYPDDDL QVASTVVDVS NGKVIAQLGA RHXXXXXSFG TNQAVETNRD DATA SEQUENCE WGSAMKPITD YAPAIEYGVY DSTATMVNDI PYNYPGTSTP VYNWDRAYFG DATA SEQUENCE NITLQYALQQ SRNVTAVETL NKVGLDRAKT FLNGLGIDYP SMHYANAISS DATA SEQUENCE NTTESNKQYG ASSEKMAAAY AAFANGGIYH KPMYINKVVF SDGSKKEFSD DATA SEQUENCE VGTRAMKETT AYMMTEMMKT VLAYGTGRGA YLPWLAQAGK TGTSNYTDXX DATA SEQUENCE XXXXXXXXXY VAPDEMFVGY TRKYSMAVWT GYSNRLTPIV GDGFLVAAKV DATA SEQUENCE YRSMITYLSE GSXPEDWNIP EGLYRNGEFV FKNG 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 268 Y HA 0.000 nan 4.550 nan 0.000 0.201 268 Y C 0.000 175.756 175.900 -0.240 0.000 1.272 268 Y CA 0.000 58.010 58.100 -0.150 0.000 1.940 268 Y CB 0.000 38.401 38.460 -0.098 0.000 1.050 269 P HA 0.341 nan 4.420 nan 0.000 0.271 269 P C 0.607 177.606 177.300 -0.501 0.000 1.216 269 P CA 0.328 63.101 63.100 -0.545 0.000 0.776 269 P CB 1.590 32.673 31.700 -1.027 0.000 0.881 270 A N 3.297 125.823 122.820 -0.489 0.000 1.948 270 A HA -0.245 4.084 4.320 0.016 0.000 0.220 270 A C 1.930 179.347 177.584 -0.278 0.000 1.177 270 A CA 1.831 53.688 52.037 -0.299 0.000 0.636 270 A CB -1.667 17.184 19.000 -0.248 0.000 0.815 270 A HN 0.772 nan 8.150 nan 0.000 0.449 271 Y N -2.913 117.066 120.300 -0.536 0.000 2.569 271 Y HA 0.079 4.639 4.550 0.016 0.000 0.293 271 Y C 1.650 177.568 175.900 0.029 0.000 1.144 271 Y CA 0.829 58.721 58.100 -0.348 0.000 1.321 271 Y CB -0.436 37.685 38.460 -0.565 0.000 0.982 271 Y HN 0.161 nan 8.280 nan 0.000 0.558 272 M N 0.565 120.109 119.600 -0.094 0.000 2.428 272 M HA -0.009 4.480 4.480 0.016 0.000 0.239 272 M C 1.475 177.856 176.300 0.134 0.000 1.121 272 M CA 0.291 55.629 55.300 0.063 0.000 1.019 272 M CB -0.591 31.962 32.600 -0.078 0.000 1.485 272 M HN 0.497 nan 8.290 nan 0.000 0.484 273 D N 1.288 121.831 120.400 0.238 0.000 2.092 273 D HA -0.209 4.440 4.640 0.016 0.000 0.193 273 D C 1.227 177.679 176.300 0.252 0.000 0.994 273 D CA 1.485 55.670 54.000 0.307 0.000 0.828 273 D CB 0.085 41.106 40.800 0.369 0.000 0.963 273 D HN 0.488 nan 8.370 nan 0.000 0.450 274 N N -1.185 117.656 118.700 0.236 0.000 2.069 274 N HA -0.207 4.543 4.740 0.016 0.000 0.191 274 N C 1.945 177.510 175.510 0.092 0.000 1.031 274 N CA 1.016 54.168 53.050 0.170 0.000 0.852 274 N CB -0.261 38.344 38.487 0.197 0.000 1.018 274 N HN 0.245 nan 8.380 nan 0.000 0.423 275 Y N 1.657 121.990 120.300 0.055 0.000 2.145 275 Y HA -0.142 4.416 4.550 0.014 0.000 0.286 275 Y C 2.072 177.896 175.900 -0.126 0.000 1.145 275 Y CA 1.251 59.364 58.100 0.021 0.000 1.148 275 Y CB -0.156 38.360 38.460 0.093 0.000 0.981 275 Y HN 0.031 nan 8.280 nan 0.000 0.507 276 L N 0.245 121.504 121.223 0.060 0.000 2.042 276 L HA -0.292 4.057 4.340 0.016 0.000 0.210 276 L C 2.550 179.163 176.870 -0.428 0.000 1.076 276 L CA 1.965 56.695 54.840 -0.182 0.000 0.749 276 L CB -0.606 41.281 42.059 -0.287 0.000 0.893 276 L HN 0.181 nan 8.230 nan 0.000 0.432 277 K N 0.039 120.210 120.400 -0.382 0.000 2.032 277 K HA -0.217 4.112 4.320 0.016 0.000 0.209 277 K C 1.974 178.308 176.600 -0.443 0.000 1.048 277 K CA 1.566 57.585 56.287 -0.447 0.000 0.927 277 K CB 0.080 32.486 32.500 -0.157 0.000 0.712 277 K HN 0.198 nan 8.250 nan 0.000 0.441 278 E N 0.388 120.272 120.200 -0.526 0.000 2.208 278 E HA -0.104 4.255 4.350 0.016 0.000 0.193 278 E C 2.105 178.233 176.600 -0.786 0.000 0.988 278 E CA 0.662 56.569 56.400 -0.822 0.000 0.828 278 E CB -0.191 28.609 29.700 -1.500 0.000 0.763 278 E HN 0.166 nan 8.360 nan 0.000 0.478 279 V N 1.474 121.046 119.914 -0.569 0.000 2.358 279 V HA -0.204 3.926 4.120 0.016 0.000 0.246 279 V C 2.345 178.260 176.094 -0.297 0.000 1.047 279 V CA 1.235 63.343 62.300 -0.319 0.000 1.035 279 V CB -0.382 31.360 31.823 -0.133 0.000 0.658 279 V HN 0.186 nan 8.190 nan 0.000 0.452 280 I N 0.644 121.002 120.570 -0.352 0.000 2.208 280 I HA -0.274 3.905 4.170 0.016 0.000 0.245 280 I C 2.395 178.365 176.117 -0.246 0.000 1.097 280 I CA 2.130 63.244 61.300 -0.311 0.000 1.363 280 I CB -0.519 37.230 38.000 -0.418 0.000 1.051 280 I HN 0.422 nan 8.210 nan 0.000 0.413 281 N N 0.831 119.366 118.700 -0.275 0.000 2.120 281 N HA -0.274 4.476 4.740 0.016 0.000 0.188 281 N C 1.906 177.312 175.510 -0.174 0.000 1.024 281 N CA 1.508 54.432 53.050 -0.211 0.000 0.852 281 N CB -0.121 38.229 38.487 -0.229 0.000 1.003 281 N HN 0.310 nan 8.380 nan 0.000 0.424 282 Q N -0.503 119.175 119.800 -0.204 0.000 2.172 282 Q HA -0.020 4.329 4.340 0.016 0.000 0.200 282 Q C 1.682 177.581 176.000 -0.169 0.000 0.964 282 Q CA 0.884 56.598 55.803 -0.147 0.000 0.855 282 Q CB 0.149 28.826 28.738 -0.101 0.000 0.918 282 Q HN 0.246 nan 8.270 nan 0.000 0.444 283 V N 1.119 120.922 119.914 -0.186 0.000 2.358 283 V HA -0.243 3.886 4.120 0.016 0.000 0.246 283 V C 1.859 177.913 176.094 -0.066 0.000 1.047 283 V CA 2.079 64.274 62.300 -0.175 0.000 1.035 283 V CB -0.417 31.311 31.823 -0.158 0.000 0.658 283 V HN 0.414 nan 8.190 nan 0.000 0.452 284 E N -0.277 119.887 120.200 -0.061 0.000 2.077 284 E HA -0.261 4.098 4.350 0.016 0.000 0.193 284 E C 2.315 178.902 176.600 -0.022 0.000 0.989 284 E CA 1.347 57.733 56.400 -0.023 0.000 0.800 284 E CB -0.161 29.510 29.700 -0.049 0.000 0.746 284 E HN 0.683 nan 8.360 nan 0.000 0.452 285 Q N 0.360 120.135 119.800 -0.042 0.000 2.079 285 Q HA -0.149 4.201 4.340 0.016 0.000 0.200 285 Q C 1.985 177.994 176.000 0.015 0.000 0.974 285 Q CA 0.945 56.735 55.803 -0.022 0.000 0.840 285 Q CB 0.083 28.802 28.738 -0.031 0.000 0.898 285 Q HN 0.192 nan 8.270 nan 0.000 0.430 286 E N -0.343 119.862 120.200 0.008 0.000 2.230 286 E HA -0.068 4.291 4.350 0.016 0.000 0.192 286 E C 1.890 178.626 176.600 0.227 0.000 0.987 286 E CA 1.618 58.081 56.400 0.104 0.000 0.841 286 E CB 0.247 29.910 29.700 -0.062 0.000 0.783 286 E HN 0.497 nan 8.360 nan 0.000 0.481 287 T N -4.394 110.280 114.554 0.199 0.000 2.964 287 T HA 0.349 4.709 4.350 0.016 0.000 0.249 287 T C 1.562 176.373 174.700 0.184 0.000 1.000 287 T CA 0.910 63.225 62.100 0.359 0.000 0.992 287 T CB 0.890 70.135 68.868 0.628 0.000 1.087 287 T HN 0.193 nan 8.240 nan 0.000 0.489 288 G N 0.540 109.376 108.800 0.060 0.000 2.213 288 G HA2 -0.179 3.791 3.960 0.016 0.000 0.236 288 G HA3 -0.179 3.791 3.960 0.016 0.000 0.236 288 G C -0.165 174.626 174.900 -0.181 0.000 0.991 288 G CA 0.011 45.037 45.100 -0.123 0.000 0.629 288 G HN 0.633 nan 8.290 nan 0.000 0.517 289 Y N 0.615 120.958 120.300 0.072 0.000 2.376 289 Y HA 0.653 5.229 4.550 0.043 0.000 0.325 289 Y C 0.532 176.439 175.900 0.012 0.000 1.199 289 Y CA -1.080 57.056 58.100 0.060 0.000 1.206 289 Y CB 0.953 39.487 38.460 0.124 0.000 1.229 289 Y HN 0.081 nan 8.280 nan 0.000 0.480 290 N N 2.558 121.361 118.700 0.172 0.000 2.457 290 N HA 0.074 4.823 4.740 0.016 0.000 0.250 290 N C 0.260 175.801 175.510 0.052 0.000 0.982 290 N CA -0.470 52.617 53.050 0.061 0.000 0.941 290 N CB 1.069 39.578 38.487 0.036 0.000 1.120 290 N HN 0.758 nan 8.380 nan 0.000 0.505 291 L N 2.978 124.198 121.223 -0.006 0.000 2.447 291 L HA 0.008 4.358 4.340 0.016 0.000 0.225 291 L C 1.238 178.092 176.870 -0.027 0.000 1.148 291 L CA 1.420 56.237 54.840 -0.038 0.000 0.808 291 L CB -0.451 41.549 42.059 -0.098 0.000 0.928 291 L HN 0.498 nan 8.230 nan 0.000 0.448 292 L N -0.161 121.054 121.223 -0.013 0.000 2.341 292 L HA 0.022 4.371 4.340 0.016 0.000 0.214 292 L C 2.283 179.173 176.870 0.034 0.000 1.115 292 L CA 1.195 56.047 54.840 0.019 0.000 0.820 292 L CB -0.576 41.506 42.059 0.039 0.000 0.944 292 L HN 0.626 nan 8.230 nan 0.000 0.452 293 T N -6.237 108.341 114.554 0.039 0.000 2.971 293 T HA 0.101 4.460 4.350 0.016 0.000 0.252 293 T C 0.716 175.449 174.700 0.055 0.000 1.022 293 T CA -0.046 62.083 62.100 0.049 0.000 0.980 293 T CB 0.314 69.216 68.868 0.056 0.000 1.044 293 T HN -0.056 nan 8.240 nan 0.000 0.501 294 T N 2.028 116.616 114.554 0.056 0.000 2.815 294 T HA 0.632 4.991 4.350 0.016 0.000 0.289 294 T C 0.302 174.997 174.700 -0.007 0.000 1.000 294 T CA -0.689 61.437 62.100 0.043 0.000 0.958 294 T CB 1.327 70.251 68.868 0.093 0.000 0.944 294 T HN 0.417 nan 8.240 nan 0.000 0.442 295 G N 4.283 113.075 108.800 -0.015 0.000 2.343 295 G HA2 0.526 4.496 3.960 0.016 0.000 0.254 295 G HA3 0.526 4.496 3.960 0.016 0.000 0.254 295 G C -0.159 174.703 174.900 -0.062 0.000 1.277 295 G CA -0.220 44.861 45.100 -0.031 0.000 0.909 295 G HN 0.808 nan 8.290 nan 0.000 0.502 296 M N 0.880 120.424 119.600 -0.093 0.000 2.523 296 M HA 0.372 4.861 4.480 0.016 0.000 0.287 296 M C -2.237 173.971 176.300 -0.152 0.000 1.160 296 M CA -1.070 54.139 55.300 -0.152 0.000 0.902 296 M CB 2.058 34.491 32.600 -0.279 0.000 1.752 296 M HN 0.184 nan 8.290 nan 0.000 0.504 297 D N 2.290 122.607 120.400 -0.138 0.000 2.198 297 D HA 0.654 5.303 4.640 0.016 0.000 0.245 297 D C -0.830 175.389 176.300 -0.134 0.000 1.079 297 D CA -0.154 53.769 54.000 -0.128 0.000 0.854 297 D CB 2.329 43.111 40.800 -0.031 0.000 1.148 297 D HN 0.470 nan 8.370 nan 0.000 0.456 298 V N 2.832 122.613 119.914 -0.222 0.000 2.531 298 V HA 0.264 4.394 4.120 0.016 0.000 0.301 298 V C -1.019 174.930 176.094 -0.241 0.000 1.034 298 V CA -0.893 61.322 62.300 -0.141 0.000 0.865 298 V CB 1.033 32.768 31.823 -0.148 0.000 0.995 298 V HN 0.362 nan 8.190 nan 0.000 0.424 299 Y N 2.813 123.101 120.300 -0.020 0.000 2.335 299 Y HA 0.574 5.131 4.550 0.010 0.000 0.339 299 Y C 1.010 176.928 175.900 0.030 0.000 0.987 299 Y CA -0.513 57.590 58.100 0.004 0.000 1.140 299 Y CB 1.721 40.189 38.460 0.014 0.000 1.173 299 Y HN 0.781 nan 8.280 nan 0.000 0.486 300 T N -1.736 112.880 114.554 0.105 0.000 2.910 300 T HA 0.330 4.689 4.350 0.016 0.000 0.279 300 T C 0.517 175.291 174.700 0.123 0.000 0.989 300 T CA -0.910 61.276 62.100 0.144 0.000 0.968 300 T CB 1.097 70.070 68.868 0.175 0.000 1.135 300 T HN 0.512 nan 8.240 nan 0.000 0.562 301 N N -0.135 118.673 118.700 0.181 0.000 2.230 301 N HA 0.133 4.882 4.740 0.016 0.000 0.202 301 N C 0.115 175.649 175.510 0.040 0.000 1.119 301 N CA -0.114 53.010 53.050 0.124 0.000 0.851 301 N CB 0.434 39.007 38.487 0.143 0.000 0.990 301 N HN 0.472 nan 8.380 nan 0.000 0.497 302 V N 1.893 121.680 119.914 -0.212 0.000 2.585 302 V HA -0.012 4.118 4.120 0.016 0.000 0.296 302 V C 0.014 176.005 176.094 -0.173 0.000 1.035 302 V CA -0.194 61.847 62.300 -0.432 0.000 1.084 302 V CB 0.808 31.965 31.823 -1.110 0.000 0.953 302 V HN 0.097 nan 8.190 nan 0.000 0.483 303 D N 5.111 125.464 120.400 -0.078 0.000 2.393 303 D HA 0.109 4.759 4.640 0.016 0.000 0.232 303 D C 0.818 177.092 176.300 -0.044 0.000 1.192 303 D CA 0.134 54.120 54.000 -0.023 0.000 0.882 303 D CB 1.522 42.336 40.800 0.024 0.000 1.038 303 D HN 0.808 nan 8.370 nan 0.000 0.499 304 Q N 2.945 122.718 119.800 -0.044 0.000 2.077 304 Q HA -0.217 4.133 4.340 0.016 0.000 0.206 304 Q C 1.131 177.079 176.000 -0.087 0.000 0.989 304 Q CA 1.467 57.246 55.803 -0.040 0.000 0.853 304 Q CB 0.324 29.062 28.738 -0.001 0.000 0.907 304 Q HN 0.452 nan 8.270 nan 0.000 0.418 305 E N -0.136 120.038 120.200 -0.043 0.000 2.106 305 E HA -0.152 4.207 4.350 0.016 0.000 0.192 305 E C 1.848 178.398 176.600 -0.082 0.000 0.984 305 E CA 1.084 57.458 56.400 -0.044 0.000 0.806 305 E CB -0.293 29.439 29.700 0.054 0.000 0.750 305 E HN 0.495 nan 8.360 nan 0.000 0.458 306 A N 1.054 123.872 122.820 -0.004 0.000 1.902 306 A HA -0.237 4.092 4.320 0.016 0.000 0.217 306 A C 2.195 179.701 177.584 -0.130 0.000 1.181 306 A CA 1.854 53.869 52.037 -0.037 0.000 0.623 306 A CB -0.459 18.588 19.000 0.079 0.000 0.818 306 A HN 0.158 nan 8.150 nan 0.000 0.443 307 Q N 0.183 119.919 119.800 -0.107 0.000 2.084 307 Q HA -0.138 4.211 4.340 0.016 0.000 0.202 307 Q C 1.899 177.761 176.000 -0.230 0.000 0.978 307 Q CA 2.240 57.981 55.803 -0.103 0.000 0.844 307 Q CB -0.297 28.420 28.738 -0.035 0.000 0.898 307 Q HN 0.672 nan 8.270 nan 0.000 0.426 308 K N -1.314 118.838 120.400 -0.414 0.000 2.097 308 K HA -0.185 4.144 4.320 0.016 0.000 0.205 308 K C 2.125 178.567 176.600 -0.264 0.000 1.050 308 K CA 1.308 57.270 56.287 -0.542 0.000 0.938 308 K CB -0.278 31.877 32.500 -0.576 0.000 0.718 308 K HN 0.357 nan 8.250 nan 0.000 0.442 309 H N 0.693 119.525 119.070 -0.397 0.000 2.353 309 H HA -0.089 4.476 4.556 0.015 0.000 0.300 309 H C 1.862 176.969 175.328 -0.368 0.000 1.090 309 H CA 1.292 57.044 56.048 -0.494 0.000 1.327 309 H CB -0.051 29.098 29.762 -1.021 0.000 1.383 309 H HN 0.021 nan 8.280 nan 0.000 0.508 310 L N -0.118 120.949 121.223 -0.260 0.000 2.046 310 L HA -0.173 4.176 4.340 0.016 0.000 0.208 310 L C 2.329 179.029 176.870 -0.283 0.000 1.077 310 L CA 1.776 56.468 54.840 -0.246 0.000 0.747 310 L CB -0.892 41.048 42.059 -0.197 0.000 0.896 310 L HN 0.528 nan 8.230 nan 0.000 0.432 311 W N 0.611 121.678 121.300 -0.388 0.000 2.363 311 W HA -0.222 4.448 4.660 0.016 0.000 0.296 311 W C 1.814 178.227 176.519 -0.176 0.000 1.212 311 W CA 1.825 58.988 57.345 -0.303 0.000 1.260 311 W CB -0.212 29.125 29.460 -0.205 0.000 1.131 311 W HN 0.304 nan 8.180 nan 0.000 0.530 312 D N 0.430 120.868 120.400 0.064 0.000 2.178 312 D HA -0.146 4.503 4.640 0.016 0.000 0.202 312 D C 2.200 178.537 176.300 0.061 0.000 0.974 312 D CA 1.432 55.471 54.000 0.065 0.000 0.841 312 D CB -0.463 40.351 40.800 0.023 0.000 0.953 312 D HN 0.274 nan 8.370 nan 0.000 0.478 313 I N 0.155 120.678 120.570 -0.079 0.000 2.252 313 I HA -0.287 3.892 4.170 0.016 0.000 0.245 313 I C 2.133 178.414 176.117 0.274 0.000 1.102 313 I CA 0.900 62.247 61.300 0.079 0.000 1.385 313 I CB -0.153 37.810 38.000 -0.062 0.000 1.064 313 I HN -0.038 nan 8.210 nan 0.000 0.414 314 Y N 0.855 121.086 120.300 -0.115 0.000 2.200 314 Y HA -0.121 4.438 4.550 0.016 0.000 0.290 314 Y C 1.983 177.557 175.900 -0.545 0.000 1.137 314 Y CA 1.035 58.961 58.100 -0.290 0.000 1.163 314 Y CB -0.393 37.797 38.460 -0.450 0.000 0.988 314 Y HN 0.235 nan 8.280 nan 0.000 0.518 315 N N -0.604 117.906 118.700 -0.318 0.000 2.235 315 N HA 0.097 4.846 4.740 0.016 0.000 0.231 315 N C -0.183 175.315 175.510 -0.020 0.000 1.177 315 N CA 0.405 53.162 53.050 -0.487 0.000 0.874 315 N CB 0.717 38.811 38.487 -0.654 0.000 1.097 315 N HN 0.210 nan 8.380 nan 0.000 0.518 316 S N -1.019 114.730 115.700 0.082 0.000 2.704 316 S HA 0.346 4.826 4.470 0.016 0.000 0.296 316 S C -0.146 174.564 174.600 0.183 0.000 1.138 316 S CA -0.565 57.718 58.200 0.138 0.000 0.875 316 S CB 2.579 65.847 63.200 0.114 0.000 1.151 316 S HN -0.178 nan 8.310 nan 0.000 0.500 317 D N -0.165 120.308 120.400 0.121 0.000 2.342 317 D HA 0.133 4.782 4.640 0.016 0.000 0.221 317 D C 1.374 177.671 176.300 -0.005 0.000 1.101 317 D CA 0.120 54.180 54.000 0.099 0.000 0.837 317 D CB 0.107 40.948 40.800 0.069 0.000 0.938 317 D HN 0.654 nan 8.370 nan 0.000 0.508 318 Q N -0.873 118.883 119.800 -0.073 0.000 2.020 318 Q HA -0.198 4.151 4.340 0.016 0.000 0.202 318 Q C 1.023 176.745 176.000 -0.464 0.000 0.982 318 Q CA 1.582 57.188 55.803 -0.330 0.000 0.838 318 Q CB 0.113 28.512 28.738 -0.564 0.000 0.899 318 Q HN 0.377 nan 8.270 nan 0.000 0.423 319 Y N -1.432 118.870 120.300 0.004 0.000 2.441 319 Y HA 0.259 4.819 4.550 0.016 0.000 0.288 319 Y C 0.242 176.112 175.900 -0.050 0.000 1.118 319 Y CA -0.224 57.869 58.100 -0.013 0.000 1.215 319 Y CB 1.073 39.517 38.460 -0.026 0.000 1.118 319 Y HN -0.134 nan 8.280 nan 0.000 0.547 320 V N 0.002 119.948 119.914 0.053 0.000 2.888 320 V HA 0.337 4.466 4.120 0.016 0.000 0.309 320 V C -0.695 175.228 176.094 -0.284 0.000 1.114 320 V CA -1.369 60.829 62.300 -0.170 0.000 0.940 320 V CB 2.068 33.699 31.823 -0.320 0.000 1.021 320 V HN 0.122 nan 8.190 nan 0.000 0.426 321 S N 3.211 118.727 115.700 -0.307 0.000 2.508 321 S HA 0.777 5.257 4.470 0.016 0.000 0.284 321 S C -1.152 173.222 174.600 -0.376 0.000 1.192 321 S CA -0.490 57.590 58.200 -0.200 0.000 1.070 321 S CB 0.744 63.890 63.200 -0.090 0.000 1.004 321 S HN 0.467 nan 8.310 nan 0.000 0.493 322 Y N 2.224 122.505 120.300 -0.032 0.000 2.457 322 Y HA 0.454 5.013 4.550 0.016 0.000 0.333 322 Y C -1.079 174.802 175.900 -0.032 0.000 1.119 322 Y CA -2.132 55.937 58.100 -0.052 0.000 1.143 322 Y CB 0.995 39.425 38.460 -0.051 0.000 1.230 322 Y HN 0.505 nan 8.280 nan 0.000 0.469 323 P HA -0.057 nan 4.420 nan 0.000 0.221 323 P C -0.780 176.575 177.300 0.091 0.000 1.150 323 P CA 1.351 64.497 63.100 0.077 0.000 0.800 323 P CB 0.525 32.267 31.700 0.069 0.000 0.787 324 D N -2.769 117.701 120.400 0.116 0.000 2.713 324 D HA 0.126 4.775 4.640 0.016 0.000 0.306 324 D C -0.309 176.022 176.300 0.052 0.000 1.299 324 D CA -0.686 53.363 54.000 0.081 0.000 0.823 324 D CB -0.261 40.599 40.800 0.101 0.000 1.353 324 D HN -0.342 nan 8.370 nan 0.000 0.447 325 D N -0.779 119.615 120.400 -0.011 0.000 2.340 325 D HA 0.026 4.675 4.640 0.016 0.000 0.220 325 D C 0.083 176.377 176.300 -0.009 0.000 1.039 325 D CA 0.315 54.263 54.000 -0.088 0.000 0.866 325 D CB 0.320 40.975 40.800 -0.241 0.000 0.913 325 D HN 0.301 nan 8.370 nan 0.000 0.523 326 D N 0.483 120.929 120.400 0.076 0.000 2.277 326 D HA -0.006 4.643 4.640 0.016 0.000 0.209 326 D C 1.113 177.469 176.300 0.094 0.000 0.970 326 D CA -0.144 53.944 54.000 0.147 0.000 0.874 326 D CB 0.403 41.349 40.800 0.243 0.000 0.982 326 D HN 0.134 nan 8.370 nan 0.000 0.504 327 L N 2.557 123.755 121.223 -0.042 0.000 2.601 327 L HA -0.054 4.296 4.340 0.016 0.000 0.277 327 L C 0.110 176.755 176.870 -0.375 0.000 1.219 327 L CA 0.523 55.036 54.840 -0.546 0.000 0.915 327 L CB 0.321 42.119 42.059 -0.436 0.000 1.160 327 L HN -0.163 nan 8.230 nan 0.000 0.494 328 Q N 3.783 123.330 119.800 -0.421 0.000 2.214 328 Q HA 0.613 4.962 4.340 0.016 0.000 0.251 328 Q C -1.026 174.741 176.000 -0.387 0.000 0.936 328 Q CA -0.549 55.111 55.803 -0.237 0.000 0.894 328 Q CB 2.157 30.956 28.738 0.101 0.000 1.252 328 Q HN 0.537 nan 8.270 nan 0.000 0.448 329 V N 0.181 119.945 119.914 -0.250 0.000 2.760 329 V HA 0.854 4.984 4.120 0.016 0.000 0.309 329 V C -1.049 175.108 176.094 0.106 0.000 1.077 329 V CA -0.905 61.215 62.300 -0.300 0.000 0.910 329 V CB 2.016 33.359 31.823 -0.801 0.000 1.008 329 V HN 0.817 nan 8.190 nan 0.000 0.424 330 A N 3.076 126.131 122.820 0.391 0.000 2.408 330 A HA 0.961 5.290 4.320 0.016 0.000 0.295 330 A C -0.439 177.446 177.584 0.502 0.000 1.040 330 A CA -0.157 52.187 52.037 0.512 0.000 0.707 330 A CB 1.894 21.197 19.000 0.505 0.000 1.235 330 A HN 1.325 nan 8.150 nan 0.000 0.418 331 S N 0.600 116.589 115.700 0.482 0.000 2.607 331 S HA 0.911 5.391 4.470 0.016 0.000 0.273 331 S C -0.705 174.092 174.600 0.329 0.000 1.148 331 S CA -0.608 57.847 58.200 0.425 0.000 0.833 331 S CB 1.926 65.380 63.200 0.424 0.000 1.130 331 S HN 0.877 nan 8.310 nan 0.000 0.470 332 T N 1.231 115.960 114.554 0.292 0.000 2.916 332 T HA 0.624 4.983 4.350 0.016 0.000 0.298 332 T C -1.259 173.571 174.700 0.216 0.000 1.031 332 T CA -0.549 61.686 62.100 0.225 0.000 0.993 332 T CB 1.571 70.544 68.868 0.175 0.000 1.045 332 T HN 0.684 nan 8.240 nan 0.000 0.454 333 V N 3.439 123.467 119.914 0.190 0.000 2.409 333 V HA 0.592 4.721 4.120 0.016 0.000 0.291 333 V C -0.276 175.930 176.094 0.185 0.000 1.020 333 V CA -0.670 61.746 62.300 0.193 0.000 0.848 333 V CB 1.688 33.591 31.823 0.133 0.000 0.990 333 V HN 0.702 nan 8.190 nan 0.000 0.430 334 V N 3.139 123.183 119.914 0.216 0.000 2.715 334 V HA 0.430 4.559 4.120 0.016 0.000 0.310 334 V C -0.370 175.873 176.094 0.248 0.000 1.054 334 V CA -0.635 61.767 62.300 0.170 0.000 0.928 334 V CB 2.282 34.161 31.823 0.093 0.000 1.007 334 V HN 0.928 nan 8.190 nan 0.000 0.437 335 D N 2.877 123.372 120.400 0.159 0.000 2.365 335 D HA 0.092 4.741 4.640 0.016 0.000 0.237 335 D C 1.101 177.395 176.300 -0.010 0.000 1.190 335 D CA -0.165 53.868 54.000 0.054 0.000 0.867 335 D CB 1.644 42.454 40.800 0.016 0.000 1.050 335 D HN 0.395 nan 8.370 nan 0.000 0.491 336 V N 2.558 122.475 119.914 0.005 0.000 2.828 336 V HA -0.198 3.931 4.120 0.016 0.000 0.260 336 V C 1.818 177.928 176.094 0.027 0.000 1.101 336 V CA 2.085 64.412 62.300 0.045 0.000 1.123 336 V CB -1.007 30.878 31.823 0.103 0.000 0.704 336 V HN 0.532 nan 8.190 nan 0.000 0.493 337 S N 1.825 117.493 115.700 -0.054 0.000 2.428 337 S HA -0.102 4.377 4.470 0.016 0.000 0.230 337 S C 1.440 175.888 174.600 -0.253 0.000 1.014 337 S CA 1.101 59.257 58.200 -0.073 0.000 0.957 337 S CB -0.850 62.294 63.200 -0.093 0.000 0.784 337 S HN 0.979 nan 8.310 nan 0.000 0.499 338 N N -1.527 116.954 118.700 -0.365 0.000 2.081 338 N HA 0.285 5.035 4.740 0.016 0.000 0.230 338 N C 0.982 176.179 175.510 -0.521 0.000 1.351 338 N CA 0.018 52.657 53.050 -0.686 0.000 0.840 338 N CB 0.501 38.777 38.487 -0.351 0.000 1.189 338 N HN 0.483 nan 8.380 nan 0.000 0.503 339 G N 1.707 110.349 108.800 -0.263 0.000 2.162 339 G HA2 -0.337 3.632 3.960 0.016 0.000 0.260 339 G HA3 -0.337 3.632 3.960 0.016 0.000 0.260 339 G C -0.202 174.616 174.900 -0.137 0.000 0.976 339 G CA 0.231 45.246 45.100 -0.143 0.000 0.655 339 G HN 0.382 nan 8.290 nan 0.000 0.533 340 K N 0.405 120.738 120.400 -0.111 0.000 2.451 340 K HA 0.368 4.698 4.320 0.016 0.000 0.280 340 K C 0.544 177.117 176.600 -0.044 0.000 1.020 340 K CA -0.241 56.003 56.287 -0.072 0.000 1.008 340 K CB 1.420 33.910 32.500 -0.017 0.000 0.917 340 K HN 0.058 nan 8.250 nan 0.000 0.478 341 V N 5.916 125.758 119.914 -0.120 0.000 2.389 341 V HA 0.001 4.131 4.120 0.016 0.000 0.264 341 V C 1.262 177.464 176.094 0.180 0.000 1.049 341 V CA -0.173 62.087 62.300 -0.066 0.000 0.932 341 V CB 0.642 32.209 31.823 -0.427 0.000 1.011 341 V HN 0.696 nan 8.190 nan 0.000 0.475 342 I N 3.348 124.027 120.570 0.181 0.000 3.228 342 I HA 0.332 4.511 4.170 0.016 0.000 0.279 342 I C 0.996 177.202 176.117 0.148 0.000 1.221 342 I CA 0.745 62.142 61.300 0.161 0.000 1.458 342 I CB -0.415 37.679 38.000 0.157 0.000 1.105 342 I HN 0.690 nan 8.210 nan 0.000 0.445 343 A N 0.649 123.593 122.820 0.207 0.000 2.594 343 A HA 0.690 5.020 4.320 0.016 0.000 0.296 343 A C -0.824 176.913 177.584 0.254 0.000 1.061 343 A CA -0.397 51.760 52.037 0.200 0.000 0.689 343 A CB 2.114 21.167 19.000 0.088 0.000 1.280 343 A HN 0.164 nan 8.150 nan 0.000 0.406 344 Q N 0.782 120.755 119.800 0.289 0.000 2.364 344 Q HA 0.573 4.922 4.340 0.016 0.000 0.257 344 Q C -2.610 173.522 176.000 0.220 0.000 0.956 344 Q CA -0.621 55.340 55.803 0.263 0.000 0.924 344 Q CB 1.935 30.853 28.738 0.300 0.000 1.413 344 Q HN 0.927 nan 8.270 nan 0.000 0.418 345 L N 3.146 124.467 121.223 0.163 0.000 2.439 345 L HA 0.696 5.045 4.340 0.016 0.000 0.270 345 L C 0.224 177.245 176.870 0.253 0.000 0.972 345 L CA 0.283 55.182 54.840 0.099 0.000 0.836 345 L CB 1.999 43.859 42.059 -0.332 0.000 1.255 345 L HN 0.749 nan 8.230 nan 0.000 0.404 346 G N 2.847 111.795 108.800 0.247 0.000 2.939 346 G HA2 0.549 4.519 3.960 0.016 0.000 0.210 346 G HA3 0.549 4.519 3.960 0.016 0.000 0.210 346 G C 0.198 175.267 174.900 0.281 0.000 1.160 346 G CA 0.688 45.945 45.100 0.261 0.000 0.770 346 G HN 0.920 nan 8.290 nan 0.000 0.543 347 A N -0.078 122.911 122.820 0.282 0.000 2.610 347 A HA 0.801 5.130 4.320 0.016 0.000 0.291 347 A C -0.866 176.791 177.584 0.123 0.000 1.086 347 A CA -0.980 51.173 52.037 0.193 0.000 0.677 347 A CB 1.172 20.245 19.000 0.123 0.000 1.278 347 A HN 0.436 nan 8.150 nan 0.000 0.414 348 R N 0.733 121.207 120.500 -0.043 0.000 2.750 348 R HA 0.744 5.093 4.340 0.016 0.000 0.281 348 R C -0.459 175.695 176.300 -0.243 0.000 0.972 348 R CA -0.594 55.344 56.100 -0.271 0.000 0.912 348 R CB 0.801 30.827 30.300 -0.457 0.000 1.187 348 R HN 0.926 nan 8.270 nan 0.000 0.464 356 F N -0.078 119.929 119.950 0.094 0.000 3.067 356 F HA -0.171 4.365 4.527 0.015 0.000 0.279 356 F C 1.219 177.035 175.800 0.027 0.000 0.945 356 F CA 0.721 58.741 58.000 0.034 0.000 0.948 356 F CB -2.108 36.890 39.000 -0.005 0.000 0.898 356 F HN 0.676 nan 8.300 nan 0.000 0.746 357 G N -0.189 108.709 108.800 0.163 0.000 2.570 357 G HA2 0.371 4.340 3.960 0.016 0.000 0.276 357 G HA3 0.371 4.340 3.960 0.016 0.000 0.276 357 G C 0.090 175.049 174.900 0.098 0.000 1.346 357 G CA -0.137 45.028 45.100 0.108 0.000 1.034 357 G HN 0.268 nan 8.290 nan 0.000 0.512 358 T N 0.755 115.351 114.554 0.070 0.000 2.908 358 T HA 0.066 4.425 4.350 0.016 0.000 0.301 358 T C 0.424 175.161 174.700 0.061 0.000 1.019 358 T CA 0.376 62.507 62.100 0.052 0.000 1.152 358 T CB 0.305 69.196 68.868 0.039 0.000 0.966 358 T HN 0.498 nan 8.240 nan 0.000 0.540 359 N N 2.221 120.948 118.700 0.045 0.000 2.558 359 N HA 0.148 4.897 4.740 0.016 0.000 0.242 359 N C 0.795 176.329 175.510 0.039 0.000 0.979 359 N CA -0.569 52.516 53.050 0.058 0.000 0.931 359 N CB 1.458 39.970 38.487 0.042 0.000 1.122 359 N HN 0.520 nan 8.380 nan 0.000 0.508 360 Q N 3.613 123.436 119.800 0.039 0.000 2.297 360 Q HA -0.010 4.339 4.340 0.016 0.000 0.208 360 Q C 1.365 177.374 176.000 0.015 0.000 0.981 360 Q CA 1.931 57.717 55.803 -0.027 0.000 0.876 360 Q CB -0.145 28.548 28.738 -0.074 0.000 0.921 360 Q HN 0.690 nan 8.270 nan 0.000 0.446 361 A N -0.415 122.469 122.820 0.107 0.000 2.070 361 A HA -0.074 4.255 4.320 0.016 0.000 0.220 361 A C 1.832 179.490 177.584 0.125 0.000 1.159 361 A CA 1.596 53.734 52.037 0.169 0.000 0.656 361 A CB -0.428 18.693 19.000 0.202 0.000 0.800 361 A HN 0.532 nan 8.150 nan 0.000 0.453 362 V N -4.134 115.820 119.914 0.066 0.000 3.528 362 V HA 0.248 4.377 4.120 0.016 0.000 0.294 362 V C -0.074 176.024 176.094 0.007 0.000 1.404 362 V CA -0.362 61.959 62.300 0.035 0.000 1.065 362 V CB -0.162 31.666 31.823 0.008 0.000 0.904 362 V HN 0.201 nan 8.190 nan 0.000 0.435 363 E N 2.655 122.854 120.200 -0.001 0.000 2.354 363 E HA 0.306 4.665 4.350 0.016 0.000 0.269 363 E C 0.778 177.378 176.600 -0.000 0.000 1.036 363 E CA 0.718 57.108 56.400 -0.017 0.000 0.876 363 E CB 1.619 31.292 29.700 -0.045 0.000 1.009 363 E HN 0.601 nan 8.360 nan 0.000 0.416 364 T N -0.792 113.772 114.554 0.016 0.000 3.258 364 T HA 0.049 4.408 4.350 0.016 0.000 0.263 364 T C 0.628 175.377 174.700 0.082 0.000 0.983 364 T CA -0.620 61.515 62.100 0.058 0.000 0.907 364 T CB -0.365 68.531 68.868 0.046 0.000 1.096 364 T HN 0.321 nan 8.240 nan 0.000 0.556 365 N N 0.921 119.642 118.700 0.035 0.000 2.422 365 N HA 0.004 4.753 4.740 0.016 0.000 0.181 365 N C 0.271 175.809 175.510 0.046 0.000 1.080 365 N CA -0.211 52.863 53.050 0.039 0.000 0.893 365 N CB 0.145 38.636 38.487 0.006 0.000 0.973 365 N HN 0.227 nan 8.380 nan 0.000 0.456 366 R N 0.785 121.301 120.500 0.026 0.000 2.668 366 R HA 0.251 4.600 4.340 0.016 0.000 0.279 366 R C -0.941 175.482 176.300 0.203 0.000 0.976 366 R CA -0.678 55.450 56.100 0.046 0.000 0.978 366 R CB 0.704 30.877 30.300 -0.210 0.000 1.133 366 R HN 0.052 nan 8.270 nan 0.000 0.484 367 D N 0.813 121.332 120.400 0.199 0.000 2.316 367 D HA 0.052 4.701 4.640 0.016 0.000 0.245 367 D C 0.068 176.520 176.300 0.252 0.000 1.171 367 D CA -0.241 53.910 54.000 0.251 0.000 0.856 367 D CB 0.468 41.376 40.800 0.180 0.000 1.090 367 D HN 0.377 nan 8.370 nan 0.000 0.476 368 W N 3.625 125.038 121.300 0.189 0.000 3.180 368 W HA 0.204 4.873 4.660 0.016 0.000 0.254 368 W C 1.876 178.497 176.519 0.170 0.000 1.318 368 W CA 0.315 57.779 57.345 0.198 0.000 1.608 368 W CB -0.423 29.147 29.460 0.183 0.000 1.124 368 W HN 0.686 nan 8.180 nan 0.000 0.694 369 G N 1.450 110.432 108.800 0.302 0.000 2.672 369 G HA2 -0.508 3.461 3.960 0.016 0.000 0.356 369 G HA3 -0.508 3.461 3.960 0.016 0.000 0.356 369 G C 1.500 176.540 174.900 0.234 0.000 1.312 369 G CA 2.362 47.601 45.100 0.231 0.000 0.980 369 G HN 0.429 nan 8.290 nan 0.000 0.540 370 S N 0.235 116.046 115.700 0.185 0.000 2.465 370 S HA 0.123 4.603 4.470 0.016 0.000 0.241 370 S C 2.433 177.147 174.600 0.190 0.000 1.000 370 S CA 1.782 60.085 58.200 0.171 0.000 0.964 370 S CB -0.476 62.796 63.200 0.120 0.000 0.763 370 S HN 1.896 nan 8.310 nan 0.000 0.512 371 A N 1.191 124.146 122.820 0.226 0.000 2.216 371 A HA 0.192 4.521 4.320 0.016 0.000 0.214 371 A C 2.030 179.831 177.584 0.363 0.000 1.160 371 A CA 0.972 53.174 52.037 0.274 0.000 0.725 371 A CB -0.517 18.694 19.000 0.352 0.000 0.784 371 A HN 0.509 nan 8.150 nan 0.000 0.472 372 M N -0.508 119.286 119.600 0.323 0.000 2.447 372 M HA 0.042 4.531 4.480 0.016 0.000 0.264 372 M C 1.589 178.038 176.300 0.249 0.000 1.095 372 M CA 0.791 56.273 55.300 0.304 0.000 1.125 372 M CB -0.942 31.831 32.600 0.289 0.000 1.389 372 M HN 0.387 nan 8.290 nan 0.000 0.459 373 K N 0.497 121.033 120.400 0.226 0.000 2.044 373 K HA -0.181 4.148 4.320 0.016 0.000 0.210 373 K C -0.630 176.091 176.600 0.201 0.000 1.049 373 K CA 1.557 57.949 56.287 0.176 0.000 0.927 373 K CB -1.388 31.248 32.500 0.228 0.000 0.713 373 K HN 0.242 nan 8.250 nan 0.000 0.443 374 P HA -0.139 nan 4.420 nan 0.000 0.217 374 P C 1.425 178.866 177.300 0.235 0.000 1.150 374 P CA 1.186 64.423 63.100 0.229 0.000 0.832 374 P CB -0.109 31.644 31.700 0.090 0.000 0.787 375 I N -5.813 114.887 120.570 0.216 0.000 3.427 375 I HA 0.083 4.262 4.170 0.016 0.000 0.288 375 I C 1.279 177.496 176.117 0.166 0.000 1.249 375 I CA 1.001 62.423 61.300 0.204 0.000 1.421 375 I CB -0.822 37.239 38.000 0.101 0.000 1.086 375 I HN -0.226 nan 8.210 nan 0.000 0.448 376 T N 0.545 115.171 114.554 0.120 0.000 3.033 376 T HA 0.085 4.445 4.350 0.016 0.000 0.248 376 T C 1.151 175.837 174.700 -0.023 0.000 1.040 376 T CA 0.997 63.153 62.100 0.095 0.000 1.133 376 T CB 0.112 69.063 68.868 0.138 0.000 0.895 376 T HN 0.401 nan 8.240 nan 0.000 0.465 377 D N -0.339 119.996 120.400 -0.109 0.000 3.161 377 D HA 0.141 4.790 4.640 0.016 0.000 0.287 377 D C 1.808 177.933 176.300 -0.293 0.000 1.343 377 D CA 0.438 54.280 54.000 -0.263 0.000 1.070 377 D CB -0.443 40.069 40.800 -0.480 0.000 1.188 377 D HN 0.324 nan 8.370 nan 0.000 0.409 378 Y N 2.171 122.473 120.300 0.002 0.000 2.163 378 Y HA -0.043 4.516 4.550 0.015 0.000 0.288 378 Y C 2.673 178.514 175.900 -0.098 0.000 1.136 378 Y CA 1.021 59.122 58.100 0.002 0.000 1.147 378 Y CB -0.311 38.138 38.460 -0.018 0.000 0.987 378 Y HN -0.042 nan 8.280 nan 0.000 0.509 379 A N 0.950 123.755 122.820 -0.025 0.000 1.865 379 A HA -0.168 4.162 4.320 0.016 0.000 0.217 379 A C -0.072 177.106 177.584 -0.677 0.000 1.191 379 A CA 1.853 53.779 52.037 -0.185 0.000 0.623 379 A CB -1.936 17.080 19.000 0.027 0.000 0.826 379 A HN 0.295 nan 8.150 nan 0.000 0.444 380 P HA -0.074 nan 4.420 nan 0.000 0.221 380 P C 1.487 178.472 177.300 -0.525 0.000 1.150 380 P CA 1.735 64.122 63.100 -1.189 0.000 0.800 380 P CB -0.117 31.093 31.700 -0.817 0.000 0.787 381 A N 0.156 122.817 122.820 -0.265 0.000 1.930 381 A HA -0.119 4.210 4.320 0.016 0.000 0.217 381 A C 2.343 179.860 177.584 -0.111 0.000 1.175 381 A CA 1.239 53.186 52.037 -0.151 0.000 0.627 381 A CB -1.407 17.537 19.000 -0.093 0.000 0.815 381 A HN 0.122 nan 8.150 nan 0.000 0.443 382 I N -1.044 119.492 120.570 -0.056 0.000 2.233 382 I HA -0.175 4.004 4.170 0.016 0.000 0.243 382 I C 2.511 178.579 176.117 -0.082 0.000 1.093 382 I CA 1.575 62.873 61.300 -0.003 0.000 1.380 382 I CB -0.349 37.668 38.000 0.028 0.000 1.067 382 I HN 0.399 nan 8.210 nan 0.000 0.413 383 E N 1.214 121.273 120.200 -0.235 0.000 2.097 383 E HA -0.249 4.110 4.350 0.016 0.000 0.196 383 E C 1.706 178.183 176.600 -0.205 0.000 1.000 383 E CA 1.882 58.110 56.400 -0.287 0.000 0.804 383 E CB -0.305 29.073 29.700 -0.537 0.000 0.740 383 E HN 0.608 nan 8.360 nan 0.000 0.454 384 Y N -1.735 118.558 120.300 -0.011 0.000 2.466 384 Y HA 0.276 4.835 4.550 0.015 0.000 0.272 384 Y C 1.418 177.302 175.900 -0.027 0.000 1.169 384 Y CA -0.246 57.846 58.100 -0.013 0.000 1.285 384 Y CB 0.878 39.319 38.460 -0.033 0.000 1.078 384 Y HN 0.251 nan 8.280 nan 0.000 0.523 385 G N -0.418 108.429 108.800 0.078 0.000 2.159 385 G HA2 -0.292 3.677 3.960 0.016 0.000 0.227 385 G HA3 -0.292 3.677 3.960 0.016 0.000 0.227 385 G C 0.758 175.644 174.900 -0.024 0.000 0.986 385 G CA 0.378 45.504 45.100 0.042 0.000 0.651 385 G HN 0.220 nan 8.290 nan 0.000 0.523 386 V N -0.782 119.059 119.914 -0.121 0.000 2.427 386 V HA 0.123 4.252 4.120 0.016 0.000 0.248 386 V C 1.031 176.892 176.094 -0.388 0.000 1.051 386 V CA 1.678 63.775 62.300 -0.338 0.000 1.048 386 V CB -0.439 31.027 31.823 -0.594 0.000 0.666 386 V HN 0.424 nan 8.190 nan 0.000 0.456 387 Y N -0.776 119.535 120.300 0.018 0.000 2.425 387 Y HA 0.518 5.077 4.550 0.015 0.000 0.344 387 Y C 0.237 176.133 175.900 -0.006 0.000 0.969 387 Y CA -1.982 56.118 58.100 0.001 0.000 1.052 387 Y CB 1.353 39.809 38.460 -0.006 0.000 1.215 387 Y HN -0.027 nan 8.280 nan 0.000 0.451 388 D N 0.670 121.163 120.400 0.154 0.000 2.469 388 D HA 0.139 4.789 4.640 0.016 0.000 0.215 388 D C -0.306 176.007 176.300 0.022 0.000 1.154 388 D CA 0.308 54.362 54.000 0.091 0.000 0.832 388 D CB 0.728 41.592 40.800 0.105 0.000 1.008 388 D HN 0.420 nan 8.370 nan 0.000 0.506 389 S N -1.248 114.412 115.700 -0.068 0.000 2.567 389 S HA 0.228 4.707 4.470 0.016 0.000 0.270 389 S C 0.589 174.998 174.600 -0.320 0.000 1.152 389 S CA -0.512 57.499 58.200 -0.314 0.000 0.835 389 S CB 1.405 64.265 63.200 -0.567 0.000 1.115 389 S HN -0.092 nan 8.310 nan 0.000 0.459 390 T N -1.793 112.541 114.554 -0.367 0.000 3.148 390 T HA 0.376 4.735 4.350 0.016 0.000 0.253 390 T C 1.276 175.864 174.700 -0.186 0.000 1.134 390 T CA 0.543 62.514 62.100 -0.214 0.000 1.051 390 T CB -0.197 68.603 68.868 -0.112 0.000 0.959 390 T HN 1.113 nan 8.240 nan 0.000 0.525 391 A N 0.928 123.444 122.820 -0.507 0.000 2.303 391 A HA 0.372 4.701 4.320 0.016 0.000 0.217 391 A C 1.254 178.548 177.584 -0.484 0.000 1.205 391 A CA -0.064 51.461 52.037 -0.853 0.000 0.875 391 A CB -0.344 17.832 19.000 -1.372 0.000 0.910 391 A HN 0.455 nan 8.150 nan 0.000 0.501 392 T N 2.165 116.520 114.554 -0.332 0.000 2.933 392 T HA 0.256 4.615 4.350 0.016 0.000 0.306 392 T C 0.427 175.008 174.700 -0.199 0.000 1.045 392 T CA 0.111 62.094 62.100 -0.194 0.000 1.143 392 T CB -0.316 68.487 68.868 -0.107 0.000 1.003 392 T HN 0.231 nan 8.240 nan 0.000 0.540 393 M N 5.700 125.229 119.600 -0.120 0.000 2.217 393 M HA 0.375 4.865 4.480 0.016 0.000 0.354 393 M C 0.129 176.395 176.300 -0.057 0.000 1.225 393 M CA -0.492 54.752 55.300 -0.093 0.000 1.137 393 M CB 0.169 32.732 32.600 -0.062 0.000 1.576 393 M HN 0.522 nan 8.290 nan 0.000 0.461 394 V N 0.879 120.758 119.914 -0.058 0.000 3.040 394 V HA 0.708 4.837 4.120 0.016 0.000 0.312 394 V C -0.838 175.260 176.094 0.007 0.000 1.115 394 V CA -0.985 61.306 62.300 -0.016 0.000 0.998 394 V CB 2.426 34.225 31.823 -0.041 0.000 1.042 394 V HN 0.816 nan 8.190 nan 0.000 0.433 395 N N 1.657 120.365 118.700 0.014 0.000 2.558 395 N HA 0.362 5.111 4.740 0.016 0.000 0.242 395 N C -1.188 174.346 175.510 0.041 0.000 0.979 395 N CA -0.136 52.928 53.050 0.024 0.000 0.931 395 N CB 1.149 39.643 38.487 0.010 0.000 1.122 395 N HN 0.973 nan 8.380 nan 0.000 0.508 396 D N 3.953 124.416 120.400 0.104 0.000 2.453 396 D HA 0.248 4.898 4.640 0.016 0.000 0.223 396 D C -0.207 176.237 176.300 0.239 0.000 1.183 396 D CA -0.160 53.947 54.000 0.179 0.000 0.933 396 D CB -0.250 40.699 40.800 0.248 0.000 1.038 396 D HN 0.564 nan 8.370 nan 0.000 0.513 397 I N -0.890 119.793 120.570 0.189 0.000 3.095 397 I HA 0.620 4.799 4.170 0.016 0.000 0.310 397 I C -2.653 173.414 176.117 -0.084 0.000 1.196 397 I CA -3.149 58.152 61.300 0.003 0.000 0.985 397 I CB 1.880 39.844 38.000 -0.060 0.000 1.250 397 I HN -0.100 nan 8.210 nan 0.000 0.446 398 P HA -0.031 nan 4.420 nan 0.000 0.259 398 P C -1.722 175.614 177.300 0.060 0.000 1.163 398 P CA 0.975 63.900 63.100 -0.292 0.000 0.760 398 P CB -0.215 31.271 31.700 -0.356 0.000 0.762 399 Y N 3.252 123.540 120.300 -0.020 0.000 2.513 399 Y HA 0.427 4.986 4.550 0.015 0.000 0.340 399 Y C -0.920 174.917 175.900 -0.105 0.000 1.055 399 Y CA -0.964 57.103 58.100 -0.056 0.000 1.020 399 Y CB 1.593 40.031 38.460 -0.036 0.000 1.301 399 Y HN 0.246 nan 8.280 nan 0.000 0.453 400 N N 2.911 121.230 118.700 -0.635 0.000 2.443 400 N HA 0.246 4.995 4.740 0.016 0.000 0.293 400 N C -1.409 173.646 175.510 -0.757 0.000 1.159 400 N CA -0.535 52.213 53.050 -0.503 0.000 0.904 400 N CB 1.043 39.362 38.487 -0.281 0.000 1.214 400 N HN 0.596 nan 8.380 nan 0.000 0.513 401 Y N 0.705 120.773 120.300 -0.386 0.000 2.597 401 Y HA 0.079 4.639 4.550 0.015 0.000 0.336 401 Y C -1.497 174.201 175.900 -0.336 0.000 1.216 401 Y CA -0.664 57.264 58.100 -0.287 0.000 1.463 401 Y CB -0.103 38.295 38.460 -0.102 0.000 1.303 401 Y HN 0.319 nan 8.280 nan 0.000 0.576 402 P HA 0.000 nan 4.420 nan 0.000 0.260 402 P C 0.532 177.771 177.300 -0.102 0.000 1.172 402 P CA 1.806 64.751 63.100 -0.259 0.000 0.760 402 P CB 0.262 31.634 31.700 -0.546 0.000 0.773 403 G N 1.651 110.399 108.800 -0.085 0.000 2.157 403 G HA2 -0.185 3.785 3.960 0.016 0.000 0.248 403 G HA3 -0.185 3.785 3.960 0.016 0.000 0.248 403 G C 0.257 175.138 174.900 -0.030 0.000 0.979 403 G CA 0.315 45.395 45.100 -0.032 0.000 0.650 403 G HN 0.857 nan 8.290 nan 0.000 0.529 404 T N -3.366 111.159 114.554 -0.049 0.000 2.778 404 T HA 0.719 5.078 4.350 0.016 0.000 0.293 404 T C 0.720 175.383 174.700 -0.061 0.000 1.144 404 T CA 0.715 62.791 62.100 -0.039 0.000 1.010 404 T CB 1.437 70.294 68.868 -0.019 0.000 1.325 404 T HN 1.261 nan 8.240 nan 0.000 0.515 405 S N -0.721 114.951 115.700 -0.046 0.000 2.588 405 S HA 0.299 4.779 4.470 0.016 0.000 0.245 405 S C 0.074 174.647 174.600 -0.044 0.000 1.021 405 S CA -0.561 57.607 58.200 -0.053 0.000 1.006 405 S CB -0.466 62.712 63.200 -0.037 0.000 0.830 405 S HN 0.754 nan 8.310 nan 0.000 0.468 406 T N 6.458 120.997 114.554 -0.024 0.000 2.739 406 T HA 0.353 4.712 4.350 0.016 0.000 0.298 406 T C -2.553 172.147 174.700 -0.000 0.000 0.929 406 T CA -1.287 60.819 62.100 0.010 0.000 1.014 406 T CB 0.958 69.855 68.868 0.049 0.000 0.914 406 T HN 0.327 nan 8.240 nan 0.000 0.509 407 P HA 0.174 nan 4.420 nan 0.000 0.271 407 P C -0.714 176.344 177.300 -0.404 0.000 1.218 407 P CA -0.341 62.553 63.100 -0.343 0.000 0.780 407 P CB 0.821 32.179 31.700 -0.570 0.000 0.901 408 V N 4.955 124.668 119.914 -0.336 0.000 2.333 408 V HA 0.242 4.371 4.120 0.016 0.000 0.274 408 V C -0.018 176.041 176.094 -0.059 0.000 1.028 408 V CA -0.407 61.741 62.300 -0.252 0.000 0.851 408 V CB -0.337 31.323 31.823 -0.272 0.000 1.000 408 V HN 0.432 nan 8.190 nan 0.000 0.456 409 Y N 3.192 123.552 120.300 0.100 0.000 2.387 409 Y HA 0.416 4.975 4.550 0.015 0.000 0.330 409 Y C 0.927 176.835 175.900 0.013 0.000 1.133 409 Y CA -0.987 57.144 58.100 0.051 0.000 1.152 409 Y CB 1.381 39.875 38.460 0.057 0.000 1.215 409 Y HN 0.523 nan 8.280 nan 0.000 0.466 410 N N 2.873 121.608 118.700 0.057 0.000 2.513 410 N HA -0.058 4.691 4.740 0.016 0.000 0.274 410 N C 0.971 176.485 175.510 0.006 0.000 1.189 410 N CA -0.365 52.683 53.050 -0.003 0.000 0.975 410 N CB 0.672 39.042 38.487 -0.194 0.000 1.157 410 N HN 0.897 nan 8.380 nan 0.000 0.465 411 W N 1.962 123.295 121.300 0.054 0.000 2.325 411 W HA -0.186 4.483 4.660 0.016 0.000 0.299 411 W C 0.252 176.792 176.519 0.035 0.000 1.215 411 W CA 1.423 58.812 57.345 0.073 0.000 1.244 411 W CB -0.631 28.853 29.460 0.040 0.000 1.140 411 W HN 0.477 nan 8.180 nan 0.000 0.523 412 D N -0.450 119.264 120.400 -1.144 0.000 2.339 412 D HA -0.015 4.634 4.640 0.016 0.000 0.217 412 D C 1.099 177.067 176.300 -0.552 0.000 1.050 412 D CA 0.101 53.435 54.000 -1.110 0.000 0.856 412 D CB -0.565 39.277 40.800 -1.597 0.000 0.922 412 D HN 0.255 nan 8.370 nan 0.000 0.518 413 R N -1.565 118.683 120.500 -0.420 0.000 3.953 413 R HA -0.164 4.186 4.340 0.016 0.000 0.340 413 R C 0.093 176.115 176.300 -0.465 0.000 1.195 413 R CA 0.854 56.731 56.100 -0.371 0.000 0.929 413 R CB -2.264 27.871 30.300 -0.276 0.000 1.402 413 R HN 0.430 nan 8.270 nan 0.000 0.540 414 A N -0.156 122.321 122.820 -0.573 0.000 2.312 414 A HA 0.839 5.169 4.320 0.016 0.000 0.310 414 A C -1.018 176.056 177.584 -0.850 0.000 1.139 414 A CA -0.508 51.172 52.037 -0.595 0.000 0.886 414 A CB 0.883 19.541 19.000 -0.571 0.000 1.350 414 A HN 0.188 nan 8.150 nan 0.000 0.479 415 Y N -1.770 118.309 120.300 -0.367 0.000 2.457 415 Y HA 0.509 5.068 4.550 0.016 0.000 0.343 415 Y C -0.474 175.192 175.900 -0.390 0.000 0.994 415 Y CA -0.277 57.693 58.100 -0.217 0.000 1.031 415 Y CB 1.877 40.280 38.460 -0.096 0.000 1.246 415 Y HN 0.529 nan 8.280 nan 0.000 0.449 416 F N 0.962 121.001 119.950 0.150 0.000 2.653 416 F HA 0.377 4.913 4.527 0.016 0.000 0.304 416 F C 1.444 177.281 175.800 0.062 0.000 1.092 416 F CA 0.384 58.444 58.000 0.100 0.000 1.279 416 F CB 0.330 39.422 39.000 0.153 0.000 1.044 416 F HN 0.856 nan 8.300 nan 0.000 0.564 417 G N 1.108 110.022 108.800 0.190 0.000 2.547 417 G HA2 -0.357 3.613 3.960 0.016 0.000 0.271 417 G HA3 -0.357 3.613 3.960 0.016 0.000 0.271 417 G C 0.000 174.954 174.900 0.089 0.000 1.209 417 G CA -0.207 44.957 45.100 0.106 0.000 0.959 417 G HN 0.378 nan 8.290 nan 0.000 0.563 418 N N 1.303 120.027 118.700 0.040 0.000 2.416 418 N HA 0.423 5.173 4.740 0.016 0.000 0.265 418 N C 0.481 175.986 175.510 -0.008 0.000 1.195 418 N CA 0.432 53.490 53.050 0.013 0.000 0.943 418 N CB -0.221 38.262 38.487 -0.007 0.000 1.115 418 N HN 0.682 nan 8.380 nan 0.000 0.481 419 I N -0.651 119.916 120.570 -0.006 0.000 3.264 419 I HA 0.507 4.686 4.170 0.016 0.000 0.315 419 I C 0.188 176.274 176.117 -0.052 0.000 1.154 419 I CA -1.046 60.229 61.300 -0.042 0.000 0.962 419 I CB 1.744 39.757 38.000 0.022 0.000 1.265 419 I HN 0.208 nan 8.210 nan 0.000 0.463 420 T N -0.124 114.397 114.554 -0.055 0.000 2.882 420 T HA 0.244 4.603 4.350 0.016 0.000 0.287 420 T C 0.807 175.449 174.700 -0.097 0.000 1.014 420 T CA -0.601 61.441 62.100 -0.097 0.000 1.049 420 T CB 1.581 70.418 68.868 -0.053 0.000 1.001 420 T HN 0.683 nan 8.240 nan 0.000 0.525 421 L N 0.812 121.907 121.223 -0.214 0.000 2.042 421 L HA -0.057 4.292 4.340 0.016 0.000 0.210 421 L C 2.831 179.535 176.870 -0.276 0.000 1.076 421 L CA 1.927 56.568 54.840 -0.331 0.000 0.749 421 L CB -1.164 40.603 42.059 -0.486 0.000 0.893 421 L HN 0.966 nan 8.230 nan 0.000 0.432 422 Q N -2.034 117.678 119.800 -0.146 0.000 2.124 422 Q HA -0.292 4.058 4.340 0.016 0.000 0.202 422 Q C 2.230 178.168 176.000 -0.103 0.000 0.977 422 Q CA 2.071 57.802 55.803 -0.120 0.000 0.850 422 Q CB -0.396 28.345 28.738 0.006 0.000 0.901 422 Q HN 0.667 nan 8.270 nan 0.000 0.429 423 Y N -0.104 120.111 120.300 -0.143 0.000 2.263 423 Y HA -0.052 4.508 4.550 0.016 0.000 0.292 423 Y C 1.999 177.796 175.900 -0.172 0.000 1.130 423 Y CA 1.142 59.146 58.100 -0.161 0.000 1.179 423 Y CB -0.349 38.022 38.460 -0.149 0.000 0.998 423 Y HN 0.226 nan 8.280 nan 0.000 0.532 424 A N -0.051 122.725 122.820 -0.073 0.000 1.908 424 A HA -0.193 4.137 4.320 0.016 0.000 0.218 424 A C 2.026 179.483 177.584 -0.211 0.000 1.181 424 A CA 2.049 54.022 52.037 -0.108 0.000 0.627 424 A CB -1.018 17.922 19.000 -0.100 0.000 0.818 424 A HN 0.473 nan 8.150 nan 0.000 0.445 425 L N -0.683 120.340 121.223 -0.333 0.000 2.131 425 L HA -0.132 4.217 4.340 0.016 0.000 0.206 425 L C 2.677 179.394 176.870 -0.255 0.000 1.087 425 L CA 1.937 56.574 54.840 -0.337 0.000 0.767 425 L CB -0.619 41.167 42.059 -0.455 0.000 0.917 425 L HN 0.608 nan 8.230 nan 0.000 0.441 426 Q N -0.453 119.168 119.800 -0.297 0.000 2.077 426 Q HA -0.246 4.103 4.340 0.016 0.000 0.206 426 Q C 1.344 177.159 176.000 -0.309 0.000 0.989 426 Q CA 1.536 57.161 55.803 -0.297 0.000 0.853 426 Q CB 0.085 28.615 28.738 -0.347 0.000 0.907 426 Q HN 0.408 nan 8.270 nan 0.000 0.418 427 Q N -0.036 119.514 119.800 -0.417 0.000 2.204 427 Q HA 0.109 4.459 4.340 0.016 0.000 0.209 427 Q C -0.126 175.924 176.000 0.084 0.000 0.861 427 Q CA 0.117 55.782 55.803 -0.231 0.000 0.971 427 Q CB 0.833 29.257 28.738 -0.523 0.000 1.095 427 Q HN 0.343 nan 8.270 nan 0.000 0.486 428 S N 1.781 117.483 115.700 0.003 0.000 3.405 428 S HA -0.159 4.320 4.470 0.016 0.000 0.373 428 S C -0.282 174.467 174.600 0.248 0.000 0.939 428 S CA 0.078 58.339 58.200 0.103 0.000 1.295 428 S CB -0.485 62.725 63.200 0.017 0.000 0.919 428 S HN 0.259 nan 8.310 nan 0.000 0.535 429 R N 2.279 122.885 120.500 0.177 0.000 2.347 429 R HA 0.215 4.564 4.340 0.016 0.000 0.304 429 R C 1.208 177.625 176.300 0.194 0.000 1.072 429 R CA -0.438 55.776 56.100 0.189 0.000 0.980 429 R CB 0.195 30.588 30.300 0.155 0.000 0.986 429 R HN 0.435 nan 8.270 nan 0.000 0.448 430 N N 1.401 120.208 118.700 0.179 0.000 2.300 430 N HA -0.083 4.667 4.740 0.016 0.000 0.179 430 N C 1.642 177.203 175.510 0.085 0.000 1.016 430 N CA 0.580 53.719 53.050 0.149 0.000 0.876 430 N CB 0.077 38.659 38.487 0.159 0.000 0.979 430 N HN 0.213 nan 8.380 nan 0.000 0.432 431 V N 1.013 120.975 119.914 0.080 0.000 2.255 431 V HA -0.239 3.890 4.120 0.016 0.000 0.247 431 V C 2.109 178.124 176.094 -0.133 0.000 1.051 431 V CA 1.943 64.245 62.300 0.003 0.000 1.018 431 V CB -1.027 30.845 31.823 0.082 0.000 0.641 431 V HN 0.331 nan 8.190 nan 0.000 0.445 432 T N 0.142 114.690 114.554 -0.009 0.000 2.833 432 T HA -0.145 4.214 4.350 0.016 0.000 0.269 432 T C 1.981 176.715 174.700 0.057 0.000 1.054 432 T CA 1.506 63.625 62.100 0.033 0.000 1.135 432 T CB -0.382 68.574 68.868 0.147 0.000 0.869 432 T HN 0.582 nan 8.240 nan 0.000 0.466 433 A N 0.945 123.803 122.820 0.064 0.000 1.873 433 A HA -0.004 4.325 4.320 0.016 0.000 0.215 433 A C 2.574 180.108 177.584 -0.084 0.000 1.186 433 A CA 1.199 53.183 52.037 -0.088 0.000 0.616 433 A CB -0.914 18.093 19.000 0.013 0.000 0.823 433 A HN 0.349 nan 8.150 nan 0.000 0.442 434 V N 0.331 120.235 119.914 -0.018 0.000 2.343 434 V HA -0.220 3.909 4.120 0.016 0.000 0.247 434 V C 2.601 178.715 176.094 0.033 0.000 1.051 434 V CA 2.361 64.693 62.300 0.052 0.000 1.036 434 V CB -0.742 31.120 31.823 0.065 0.000 0.654 434 V HN 0.718 nan 8.190 nan 0.000 0.451 435 E N 0.510 120.623 120.200 -0.145 0.000 2.204 435 E HA -0.165 4.194 4.350 0.016 0.000 0.194 435 E C 2.092 178.664 176.600 -0.047 0.000 0.989 435 E CA 1.797 58.098 56.400 -0.165 0.000 0.824 435 E CB -0.477 28.951 29.700 -0.453 0.000 0.756 435 E HN 0.569 nan 8.360 nan 0.000 0.477 436 T N 0.733 115.267 114.554 -0.034 0.000 2.777 436 T HA -0.098 4.261 4.350 0.016 0.000 0.266 436 T C 1.586 176.265 174.700 -0.035 0.000 1.040 436 T CA 1.129 63.218 62.100 -0.018 0.000 1.141 436 T CB -0.312 68.518 68.868 -0.063 0.000 0.868 436 T HN 0.164 nan 8.240 nan 0.000 0.444 437 L N 2.180 123.404 121.223 0.003 0.000 2.093 437 L HA 0.029 4.378 4.340 0.016 0.000 0.208 437 L C 2.003 178.996 176.870 0.205 0.000 1.085 437 L CA 1.597 56.493 54.840 0.094 0.000 0.755 437 L CB -0.903 41.257 42.059 0.168 0.000 0.904 437 L HN 0.127 nan 8.230 nan 0.000 0.435 438 N N -0.242 118.566 118.700 0.180 0.000 2.166 438 N HA -0.215 4.534 4.740 0.016 0.000 0.186 438 N C 1.781 177.352 175.510 0.102 0.000 1.019 438 N CA 1.675 54.811 53.050 0.144 0.000 0.856 438 N CB -0.039 38.407 38.487 -0.068 0.000 0.993 438 N HN 0.399 nan 8.380 nan 0.000 0.426 439 K N -0.580 119.839 120.400 0.033 0.000 2.103 439 K HA 0.022 4.352 4.320 0.016 0.000 0.204 439 K C 1.866 178.460 176.600 -0.009 0.000 1.052 439 K CA 0.853 57.131 56.287 -0.014 0.000 0.945 439 K CB 0.023 32.471 32.500 -0.087 0.000 0.722 439 K HN 0.017 nan 8.250 nan 0.000 0.443 440 V N 0.585 120.502 119.914 0.005 0.000 2.358 440 V HA -0.065 4.064 4.120 0.016 0.000 0.246 440 V C 0.964 177.080 176.094 0.036 0.000 1.047 440 V CA 1.334 63.650 62.300 0.027 0.000 1.035 440 V CB -0.754 31.091 31.823 0.036 0.000 0.658 440 V HN 0.650 nan 8.190 nan 0.000 0.452 441 G N -1.287 107.560 108.800 0.079 0.000 2.712 441 G HA2 -0.143 3.826 3.960 0.016 0.000 0.686 441 G HA3 -0.143 3.826 3.960 0.016 0.000 0.686 441 G C -0.043 174.872 174.900 0.025 0.000 1.181 441 G CA -0.197 44.947 45.100 0.074 0.000 0.762 441 G HN 0.160 nan 8.290 nan 0.000 0.641 442 L N 0.656 121.854 121.223 -0.043 0.000 2.131 442 L HA -0.039 4.310 4.340 0.016 0.000 0.210 442 L C 2.574 179.407 176.870 -0.061 0.000 1.092 442 L CA 1.657 56.425 54.840 -0.120 0.000 0.759 442 L CB -0.409 41.492 42.059 -0.262 0.000 0.903 442 L HN 0.657 nan 8.230 nan 0.000 0.435 443 D N 0.365 120.735 120.400 -0.050 0.000 2.078 443 D HA -0.168 4.482 4.640 0.016 0.000 0.193 443 D C 2.313 178.602 176.300 -0.017 0.000 0.990 443 D CA 1.301 55.278 54.000 -0.039 0.000 0.827 443 D CB -0.170 40.602 40.800 -0.048 0.000 0.975 443 D HN 0.264 nan 8.370 nan 0.000 0.451 444 R N 0.689 121.168 120.500 -0.034 0.000 2.096 444 R HA -0.045 4.304 4.340 0.016 0.000 0.235 444 R C 2.319 178.712 176.300 0.155 0.000 1.127 444 R CA 1.054 57.139 56.100 -0.026 0.000 0.968 444 R CB -0.233 29.946 30.300 -0.202 0.000 0.861 444 R HN 0.100 nan 8.270 nan 0.000 0.440 445 A N 1.455 124.348 122.820 0.121 0.000 1.902 445 A HA -0.230 4.099 4.320 0.016 0.000 0.217 445 A C 2.063 179.754 177.584 0.177 0.000 1.181 445 A CA 1.630 53.759 52.037 0.155 0.000 0.623 445 A CB -0.304 18.748 19.000 0.087 0.000 0.818 445 A HN 0.125 nan 8.150 nan 0.000 0.443 446 K N -0.439 120.028 120.400 0.111 0.000 2.009 446 K HA -0.118 4.211 4.320 0.016 0.000 0.210 446 K C 2.008 178.658 176.600 0.083 0.000 1.049 446 K CA 2.376 58.721 56.287 0.095 0.000 0.929 446 K CB -0.812 31.715 32.500 0.046 0.000 0.714 446 K HN 0.408 nan 8.250 nan 0.000 0.440 447 T N 0.352 114.957 114.554 0.085 0.000 2.684 447 T HA -0.140 4.219 4.350 0.016 0.000 0.267 447 T C 1.528 176.283 174.700 0.092 0.000 1.036 447 T CA 1.523 63.663 62.100 0.066 0.000 1.148 447 T CB -0.497 68.410 68.868 0.065 0.000 0.863 447 T HN 0.268 nan 8.240 nan 0.000 0.436 448 F N 1.390 121.382 119.950 0.070 0.000 2.134 448 F HA -0.014 4.523 4.527 0.016 0.000 0.299 448 F C 2.005 177.771 175.800 -0.056 0.000 1.097 448 F CA 1.105 59.132 58.000 0.046 0.000 1.264 448 F CB -0.349 38.709 39.000 0.098 0.000 1.001 448 F HN 0.043 nan 8.300 nan 0.000 0.479 449 L N -0.042 121.279 121.223 0.163 0.000 2.083 449 L HA -0.262 4.087 4.340 0.016 0.000 0.209 449 L C 2.041 178.808 176.870 -0.172 0.000 1.083 449 L CA 1.763 56.608 54.840 0.009 0.000 0.752 449 L CB -0.843 41.250 42.059 0.057 0.000 0.899 449 L HN 0.233 nan 8.230 nan 0.000 0.433 450 N N -0.321 118.295 118.700 -0.140 0.000 2.149 450 N HA -0.155 4.594 4.740 0.016 0.000 0.188 450 N C 1.765 177.084 175.510 -0.318 0.000 1.019 450 N CA 0.932 53.865 53.050 -0.195 0.000 0.857 450 N CB -0.244 38.173 38.487 -0.116 0.000 0.997 450 N HN 0.364 nan 8.380 nan 0.000 0.426 451 G N 0.401 108.991 108.800 -0.351 0.000 2.559 451 G HA2 -0.075 3.894 3.960 0.016 0.000 0.216 451 G HA3 -0.075 3.894 3.960 0.016 0.000 0.216 451 G C 1.044 175.530 174.900 -0.689 0.000 1.126 451 G CA 0.276 45.105 45.100 -0.452 0.000 0.778 451 G HN 0.206 nan 8.290 nan 0.000 0.543 452 L N 0.016 120.819 121.223 -0.700 0.000 2.965 452 L HA 0.331 4.680 4.340 0.016 0.000 0.254 452 L C 1.702 178.048 176.870 -0.872 0.000 1.220 452 L CA 0.193 54.550 54.840 -0.805 0.000 1.023 452 L CB 0.355 42.144 42.059 -0.450 0.000 1.355 452 L HN 0.249 nan 8.230 nan 0.000 0.545 453 G N 0.999 109.255 108.800 -0.908 0.000 2.148 453 G HA2 -0.288 3.681 3.960 0.016 0.000 0.254 453 G HA3 -0.288 3.681 3.960 0.016 0.000 0.254 453 G C 0.099 174.826 174.900 -0.288 0.000 0.981 453 G CA 0.174 44.962 45.100 -0.519 0.000 0.670 453 G HN 0.342 nan 8.290 nan 0.000 0.528 454 I N 0.196 120.590 120.570 -0.293 0.000 2.474 454 I HA 0.667 4.846 4.170 0.016 0.000 0.294 454 I C -0.360 175.582 176.117 -0.291 0.000 1.005 454 I CA -0.859 60.277 61.300 -0.274 0.000 1.113 454 I CB 2.070 39.922 38.000 -0.246 0.000 1.289 454 I HN 0.090 nan 8.210 nan 0.000 0.436 455 D N 3.661 123.853 120.400 -0.347 0.000 2.583 455 D HA 0.545 5.195 4.640 0.016 0.000 0.248 455 D C -1.753 174.404 176.300 -0.239 0.000 1.209 455 D CA -0.281 53.585 54.000 -0.224 0.000 0.848 455 D CB 1.802 42.579 40.800 -0.038 0.000 1.431 455 D HN 0.300 nan 8.370 nan 0.000 0.436 456 Y N -0.126 120.310 120.300 0.226 0.000 2.562 456 Y HA 0.338 4.898 4.550 0.016 0.000 0.345 456 Y C -1.663 174.096 175.900 -0.236 0.000 1.045 456 Y CA -1.727 56.392 58.100 0.032 0.000 1.028 456 Y CB 2.217 40.655 38.460 -0.037 0.000 1.297 456 Y HN 0.198 nan 8.280 nan 0.000 0.463 457 P HA -0.105 nan 4.420 nan 0.000 0.215 457 P C -0.433 176.759 177.300 -0.180 0.000 1.153 457 P CA 1.504 64.320 63.100 -0.474 0.000 0.853 457 P CB 0.301 31.692 31.700 -0.515 0.000 0.788 458 S N -2.872 112.728 115.700 -0.166 0.000 2.541 458 S HA 0.650 5.130 4.470 0.016 0.000 0.271 458 S C -0.865 173.528 174.600 -0.346 0.000 1.133 458 S CA -0.935 57.128 58.200 -0.227 0.000 0.876 458 S CB 1.360 64.403 63.200 -0.261 0.000 1.105 458 S HN -0.170 nan 8.310 nan 0.000 0.470 459 M N 2.176 121.543 119.600 -0.387 0.000 2.318 459 M HA 0.608 5.097 4.480 0.016 0.000 0.347 459 M C -1.181 174.710 176.300 -0.682 0.000 1.175 459 M CA 0.523 55.582 55.300 -0.402 0.000 1.075 459 M CB 0.662 33.143 32.600 -0.199 0.000 1.614 459 M HN 0.949 nan 8.290 nan 0.000 0.456 460 H N 1.526 120.443 119.070 -0.255 0.000 2.928 460 H HA 0.290 4.856 4.556 0.016 0.000 0.371 460 H C -0.672 174.514 175.328 -0.237 0.000 1.186 460 H CA -0.670 55.215 56.048 -0.271 0.000 1.134 460 H CB 1.116 30.773 29.762 -0.174 0.000 1.824 460 H HN 0.728 nan 8.280 nan 0.000 0.554 461 Y N 0.401 120.797 120.300 0.161 0.000 2.333 461 Y HA -0.196 4.363 4.550 0.016 0.000 0.290 461 Y C 2.419 178.455 175.900 0.225 0.000 1.144 461 Y CA 0.916 59.124 58.100 0.180 0.000 1.228 461 Y CB -0.097 38.505 38.460 0.237 0.000 0.985 461 Y HN 0.745 nan 8.280 nan 0.000 0.542 462 A N 0.406 123.373 122.820 0.245 0.000 2.019 462 A HA -0.241 4.088 4.320 0.016 0.000 0.219 462 A C 1.737 179.408 177.584 0.146 0.000 1.164 462 A CA 1.839 53.974 52.037 0.164 0.000 0.644 462 A CB -0.852 18.108 19.000 -0.066 0.000 0.805 462 A HN 0.572 nan 8.150 nan 0.000 0.449 463 N N -0.040 118.693 118.700 0.055 0.000 2.573 463 N HA 0.088 4.837 4.740 0.016 0.000 0.187 463 N C 1.569 177.134 175.510 0.092 0.000 1.107 463 N CA 0.611 53.646 53.050 -0.025 0.000 0.918 463 N CB -0.153 38.186 38.487 -0.246 0.000 0.966 463 N HN 0.519 nan 8.380 nan 0.000 0.448 464 A N 0.945 123.859 122.820 0.156 0.000 1.972 464 A HA -0.077 4.252 4.320 0.016 0.000 0.219 464 A C 1.600 179.275 177.584 0.151 0.000 1.169 464 A CA 1.029 53.155 52.037 0.148 0.000 0.635 464 A CB -0.485 18.619 19.000 0.173 0.000 0.810 464 A HN 0.503 nan 8.150 nan 0.000 0.446 465 I N -4.911 115.770 120.570 0.185 0.000 3.621 465 I HA 0.486 4.666 4.170 0.016 0.000 0.325 465 I C -0.112 176.123 176.117 0.196 0.000 1.554 465 I CA -0.185 61.231 61.300 0.192 0.000 1.053 465 I CB 0.443 38.564 38.000 0.202 0.000 1.302 465 I HN 0.064 nan 8.210 nan 0.000 0.518 466 S N 0.485 116.294 115.700 0.182 0.000 2.537 466 S HA 0.482 4.962 4.470 0.016 0.000 0.271 466 S C 0.375 175.087 174.600 0.186 0.000 1.148 466 S CA 0.232 58.539 58.200 0.178 0.000 0.868 466 S CB 1.889 65.167 63.200 0.130 0.000 1.115 466 S HN 0.376 nan 8.310 nan 0.000 0.461 467 S N 2.398 118.259 115.700 0.269 0.000 2.559 467 S HA 0.328 4.807 4.470 0.016 0.000 0.226 467 S C 0.164 174.972 174.600 0.346 0.000 1.000 467 S CA -0.130 58.311 58.200 0.401 0.000 0.948 467 S CB -0.288 63.177 63.200 0.442 0.000 0.870 467 S HN 0.591 nan 8.310 nan 0.000 0.497 468 N N 1.699 120.528 118.700 0.215 0.000 2.687 468 N HA 0.214 4.963 4.740 0.016 0.000 0.275 468 N C 0.707 176.277 175.510 0.101 0.000 1.789 468 N CA 0.427 53.580 53.050 0.171 0.000 0.806 468 N CB 0.958 39.556 38.487 0.185 0.000 1.256 468 N HN 0.294 nan 8.380 nan 0.000 0.500 469 T N -3.285 111.296 114.554 0.046 0.000 3.023 469 T HA 0.028 4.388 4.350 0.016 0.000 0.266 469 T C 0.830 175.537 174.700 0.011 0.000 1.093 469 T CA 1.135 63.242 62.100 0.013 0.000 1.129 469 T CB -0.198 68.649 68.868 -0.035 0.000 0.899 469 T HN 0.334 nan 8.240 nan 0.000 0.491 470 T N -1.045 113.525 114.554 0.027 0.000 2.883 470 T HA 0.563 4.923 4.350 0.016 0.000 0.301 470 T C -1.165 173.568 174.700 0.055 0.000 1.158 470 T CA -1.017 61.099 62.100 0.026 0.000 1.007 470 T CB 2.265 71.137 68.868 0.007 0.000 1.186 470 T HN 0.083 nan 8.240 nan 0.000 0.499 471 E N 1.393 121.623 120.200 0.051 0.000 2.376 471 E HA 0.477 4.836 4.350 0.016 0.000 0.266 471 E C -0.316 176.326 176.600 0.070 0.000 1.009 471 E CA 0.009 56.449 56.400 0.066 0.000 0.902 471 E CB 0.233 29.966 29.700 0.054 0.000 0.972 471 E HN 0.882 nan 8.360 nan 0.000 0.439 472 S N 3.584 119.348 115.700 0.107 0.000 2.618 472 S HA 0.557 5.036 4.470 0.016 0.000 0.277 472 S C -0.351 174.366 174.600 0.195 0.000 1.138 472 S CA -1.224 57.061 58.200 0.141 0.000 0.844 472 S CB 0.897 64.197 63.200 0.166 0.000 1.127 472 S HN 0.462 nan 8.310 nan 0.000 0.474 473 N N 1.200 120.066 118.700 0.278 0.000 2.288 473 N HA 0.138 4.887 4.740 0.016 0.000 0.237 473 N C 1.086 176.685 175.510 0.148 0.000 1.311 473 N CA -0.313 52.858 53.050 0.203 0.000 0.909 473 N CB 0.253 38.862 38.487 0.203 0.000 1.167 473 N HN 0.839 nan 8.380 nan 0.000 0.476 474 K N 0.592 121.019 120.400 0.045 0.000 2.113 474 K HA -0.224 4.105 4.320 0.016 0.000 0.208 474 K C 1.648 178.201 176.600 -0.078 0.000 1.047 474 K CA 1.398 57.681 56.287 -0.006 0.000 0.928 474 K CB 0.015 32.499 32.500 -0.025 0.000 0.716 474 K HN 0.612 nan 8.250 nan 0.000 0.446 475 Q N -0.743 118.930 119.800 -0.210 0.000 2.437 475 Q HA -0.115 4.235 4.340 0.016 0.000 0.210 475 Q C -0.451 175.273 176.000 -0.461 0.000 0.972 475 Q CA 0.659 56.230 55.803 -0.387 0.000 0.903 475 Q CB -0.093 28.311 28.738 -0.556 0.000 0.967 475 Q HN 0.296 nan 8.270 nan 0.000 0.486 476 Y N -0.039 120.238 120.300 -0.039 0.000 2.420 476 Y HA 0.588 5.148 4.550 0.017 0.000 0.334 476 Y C 0.962 176.836 175.900 -0.044 0.000 1.094 476 Y CA 0.036 58.097 58.100 -0.065 0.000 1.126 476 Y CB 2.018 40.500 38.460 0.036 0.000 1.217 476 Y HN 0.253 nan 8.280 nan 0.000 0.462 477 G N 0.491 109.287 108.800 -0.007 0.000 2.582 477 G HA2 0.271 4.240 3.960 0.016 0.000 0.222 477 G HA3 0.271 4.240 3.960 0.016 0.000 0.222 477 G C -1.407 173.463 174.900 -0.050 0.000 1.311 477 G CA -0.566 44.582 45.100 0.080 0.000 0.915 477 G HN 1.108 nan 8.290 nan 0.000 0.528 478 A N -0.767 122.060 122.820 0.011 0.000 2.356 478 A HA 1.089 5.418 4.320 0.016 0.000 0.323 478 A C 0.307 177.730 177.584 -0.267 0.000 1.119 478 A CA 0.791 52.693 52.037 -0.224 0.000 0.790 478 A CB 1.700 20.489 19.000 -0.352 0.000 1.273 478 A HN 2.538 nan 8.150 nan 0.000 0.452 479 S N -0.695 114.728 115.700 -0.462 0.000 2.638 479 S HA 0.531 5.010 4.470 0.016 0.000 0.274 479 S C 0.850 175.210 174.600 -0.400 0.000 1.157 479 S CA 0.186 58.279 58.200 -0.178 0.000 0.826 479 S CB 1.020 64.194 63.200 -0.043 0.000 1.139 479 S HN 1.770 nan 8.310 nan 0.000 0.474 480 S N 0.165 115.928 115.700 0.105 0.000 2.382 480 S HA -0.212 4.267 4.470 0.016 0.000 0.228 480 S C 1.518 176.113 174.600 -0.007 0.000 1.027 480 S CA 1.420 59.698 58.200 0.129 0.000 0.991 480 S CB -0.899 62.584 63.200 0.472 0.000 0.823 480 S HN 0.839 nan 8.310 nan 0.000 0.469 481 E N 1.621 121.838 120.200 0.028 0.000 2.038 481 E HA -0.230 4.129 4.350 0.016 0.000 0.195 481 E C 2.059 178.644 176.600 -0.025 0.000 1.000 481 E CA 1.363 57.782 56.400 0.031 0.000 0.803 481 E CB -0.178 29.564 29.700 0.071 0.000 0.750 481 E HN 0.631 nan 8.360 nan 0.000 0.448 482 K N -0.402 119.945 120.400 -0.088 0.000 2.057 482 K HA -0.103 4.226 4.320 0.016 0.000 0.206 482 K C 2.257 178.797 176.600 -0.099 0.000 1.050 482 K CA 1.435 57.671 56.287 -0.085 0.000 0.935 482 K CB -0.082 32.334 32.500 -0.142 0.000 0.715 482 K HN 0.218 nan 8.250 nan 0.000 0.439 483 M N 0.384 119.829 119.600 -0.258 0.000 2.175 483 M HA -0.073 4.417 4.480 0.016 0.000 0.264 483 M C 2.379 178.677 176.300 -0.004 0.000 1.063 483 M CA 1.317 56.491 55.300 -0.210 0.000 1.119 483 M CB -0.972 31.241 32.600 -0.646 0.000 1.377 483 M HN 0.167 nan 8.290 nan 0.000 0.415 484 A N 0.192 123.009 122.820 -0.006 0.000 1.873 484 A HA 0.023 4.352 4.320 0.016 0.000 0.215 484 A C 2.422 180.077 177.584 0.118 0.000 1.186 484 A CA 2.040 54.136 52.037 0.098 0.000 0.616 484 A CB -0.900 18.168 19.000 0.113 0.000 0.823 484 A HN 0.461 nan 8.150 nan 0.000 0.442 485 A N -0.232 122.634 122.820 0.076 0.000 1.933 485 A HA 0.195 4.524 4.320 0.016 0.000 0.218 485 A C 2.469 180.132 177.584 0.131 0.000 1.175 485 A CA 1.993 54.070 52.037 0.067 0.000 0.628 485 A CB -0.910 18.130 19.000 0.066 0.000 0.814 485 A HN 0.976 nan 8.150 nan 0.000 0.444 486 A N -1.276 121.630 122.820 0.144 0.000 1.855 486 A HA -0.066 4.263 4.320 0.016 0.000 0.215 486 A C 2.034 179.566 177.584 -0.087 0.000 1.191 486 A CA 1.510 53.576 52.037 0.048 0.000 0.613 486 A CB -0.852 18.167 19.000 0.033 0.000 0.829 486 A HN 0.533 nan 8.150 nan 0.000 0.442 487 Y N 0.074 120.319 120.300 -0.093 0.000 2.497 487 Y HA 0.023 4.582 4.550 0.015 0.000 0.292 487 Y C 2.710 178.483 175.900 -0.211 0.000 1.137 487 Y CA 0.297 58.361 58.100 -0.059 0.000 1.285 487 Y CB -0.477 38.089 38.460 0.176 0.000 0.991 487 Y HN 0.345 nan 8.280 nan 0.000 0.556 488 A N -0.194 122.644 122.820 0.029 0.000 2.015 488 A HA -0.056 4.273 4.320 0.016 0.000 0.219 488 A C 2.432 179.978 177.584 -0.064 0.000 1.163 488 A CA 1.365 53.409 52.037 0.011 0.000 0.646 488 A CB -0.923 18.112 19.000 0.058 0.000 0.806 488 A HN 0.360 nan 8.150 nan 0.000 0.448 489 A N -1.107 121.616 122.820 -0.161 0.000 2.015 489 A HA 0.039 4.369 4.320 0.016 0.000 0.219 489 A C 1.932 179.401 177.584 -0.192 0.000 1.163 489 A CA 1.140 53.060 52.037 -0.195 0.000 0.646 489 A CB -0.672 18.159 19.000 -0.282 0.000 0.806 489 A HN 0.533 nan 8.150 nan 0.000 0.448 490 F N -0.070 119.732 119.950 -0.246 0.000 2.098 490 F HA -0.074 4.462 4.527 0.016 0.000 0.294 490 F C 2.875 178.552 175.800 -0.206 0.000 1.107 490 F CA 0.699 58.513 58.000 -0.309 0.000 1.234 490 F CB -0.271 38.378 39.000 -0.586 0.000 1.002 490 F HN 0.272 nan 8.300 nan 0.000 0.472 491 A N 1.209 123.966 122.820 -0.105 0.000 1.908 491 A HA -0.280 4.050 4.320 0.016 0.000 0.218 491 A C 1.636 179.528 177.584 0.514 0.000 1.181 491 A CA 2.203 54.484 52.037 0.406 0.000 0.627 491 A CB -1.052 18.195 19.000 0.412 0.000 0.818 491 A HN 0.562 nan 8.150 nan 0.000 0.445 492 N N -1.724 117.130 118.700 0.256 0.000 2.322 492 N HA 0.313 5.062 4.740 0.016 0.000 0.194 492 N C 0.845 176.471 175.510 0.194 0.000 1.126 492 N CA 1.171 54.350 53.050 0.215 0.000 0.845 492 N CB 0.081 38.652 38.487 0.140 0.000 0.976 492 N HN 0.817 nan 8.380 nan 0.000 0.475 493 G N -1.935 106.991 108.800 0.211 0.000 2.184 493 G HA2 0.036 4.005 3.960 0.016 0.000 0.206 493 G HA3 0.036 4.005 3.960 0.016 0.000 0.206 493 G C 0.649 175.610 174.900 0.101 0.000 0.995 493 G CA -0.089 45.115 45.100 0.173 0.000 0.651 493 G HN 1.333 nan 8.290 nan 0.000 0.511 494 G N -0.862 107.970 108.800 0.054 0.000 2.145 494 G HA2 -0.066 3.903 3.960 0.016 0.000 0.145 494 G HA3 -0.066 3.903 3.960 0.016 0.000 0.145 494 G C 0.042 174.900 174.900 -0.069 0.000 1.017 494 G CA 0.048 45.141 45.100 -0.012 0.000 0.682 494 G HN 1.208 nan 8.290 nan 0.000 0.504 495 I N 0.766 121.290 120.570 -0.076 0.000 2.354 495 I HA 0.460 4.639 4.170 0.016 0.000 0.292 495 I C -0.053 175.926 176.117 -0.231 0.000 0.989 495 I CA -1.366 59.837 61.300 -0.162 0.000 1.188 495 I CB 1.432 39.325 38.000 -0.178 0.000 1.342 495 I HN 0.150 nan 8.210 nan 0.000 0.457 496 Y N 6.516 126.596 120.300 -0.367 0.000 2.326 496 Y HA 0.403 4.963 4.550 0.015 0.000 0.337 496 Y C -0.631 175.026 175.900 -0.405 0.000 1.023 496 Y CA -0.239 57.667 58.100 -0.323 0.000 1.143 496 Y CB 0.507 38.807 38.460 -0.267 0.000 1.183 496 Y HN 0.447 nan 8.280 nan 0.000 0.485 497 H N 5.785 124.307 119.070 -0.913 0.000 2.529 497 H HA 0.247 4.813 4.556 0.015 0.000 0.348 497 H C -0.680 174.061 175.328 -0.979 0.000 1.079 497 H CA -1.014 54.618 56.048 -0.694 0.000 1.198 497 H CB 1.848 31.404 29.762 -0.342 0.000 1.521 497 H HN 0.696 nan 8.280 nan 0.000 0.514 498 K N 2.725 122.824 120.400 -0.502 0.000 2.319 498 K HA 0.269 4.599 4.320 0.016 0.000 0.265 498 K C -2.745 173.753 176.600 -0.170 0.000 1.000 498 K CA -1.592 54.539 56.287 -0.259 0.000 0.943 498 K CB 0.067 32.559 32.500 -0.013 0.000 0.950 498 K HN 0.122 nan 8.250 nan 0.000 0.485 499 P HA -0.014 nan 4.420 nan 0.000 0.263 499 P C -0.901 176.266 177.300 -0.221 0.000 1.195 499 P CA 0.420 63.398 63.100 -0.205 0.000 0.762 499 P CB 0.409 32.009 31.700 -0.168 0.000 0.799 500 M N 3.918 123.345 119.600 -0.287 0.000 2.125 500 M HA 0.229 4.718 4.480 0.016 0.000 0.321 500 M C -0.110 176.047 176.300 -0.238 0.000 0.983 500 M CA -0.341 54.860 55.300 -0.164 0.000 0.934 500 M CB 1.144 33.702 32.600 -0.069 0.000 1.542 500 M HN 0.402 nan 8.290 nan 0.000 0.424 501 Y N 2.775 123.047 120.300 -0.048 0.000 2.478 501 Y HA 0.318 4.877 4.550 0.015 0.000 0.261 501 Y C 0.970 176.922 175.900 0.087 0.000 1.127 501 Y CA -0.116 57.971 58.100 -0.022 0.000 1.288 501 Y CB 0.402 38.697 38.460 -0.276 0.000 1.084 501 Y HN 0.563 nan 8.280 nan 0.000 0.530 502 I N -1.927 118.729 120.570 0.143 0.000 2.689 502 I HA 0.481 4.660 4.170 0.016 0.000 0.299 502 I C -0.131 176.062 176.117 0.127 0.000 1.059 502 I CA -0.910 60.444 61.300 0.090 0.000 1.055 502 I CB 2.462 40.415 38.000 -0.078 0.000 1.243 502 I HN 0.016 nan 8.210 nan 0.000 0.425 503 N N 2.652 121.461 118.700 0.181 0.000 2.211 503 N HA 0.247 4.996 4.740 0.016 0.000 0.216 503 N C -0.260 175.419 175.510 0.282 0.000 1.240 503 N CA -0.386 52.791 53.050 0.212 0.000 0.895 503 N CB 0.762 39.330 38.487 0.136 0.000 1.102 503 N HN 0.687 nan 8.380 nan 0.000 0.498 504 K N 0.328 120.917 120.400 0.315 0.000 2.572 504 K HA 0.424 4.753 4.320 0.016 0.000 0.263 504 K C -2.137 174.650 176.600 0.312 0.000 0.932 504 K CA -0.656 55.818 56.287 0.313 0.000 0.838 504 K CB 2.191 34.747 32.500 0.093 0.000 1.366 504 K HN -0.111 nan 8.250 nan 0.000 0.425 505 V N 3.024 123.111 119.914 0.287 0.000 2.588 505 V HA 0.454 4.584 4.120 0.016 0.000 0.304 505 V C -0.815 175.244 176.094 -0.059 0.000 1.042 505 V CA -0.893 61.428 62.300 0.036 0.000 0.877 505 V CB 1.925 33.661 31.823 -0.144 0.000 0.996 505 V HN 0.519 nan 8.190 nan 0.000 0.425 506 V N 5.231 125.082 119.914 -0.105 0.000 2.326 506 V HA 0.476 4.605 4.120 0.016 0.000 0.281 506 V C -0.391 175.616 176.094 -0.145 0.000 1.015 506 V CA -0.439 61.846 62.300 -0.025 0.000 0.823 506 V CB 0.913 32.792 31.823 0.093 0.000 1.009 506 V HN 0.642 nan 8.190 nan 0.000 0.436 507 F N 2.266 122.227 119.950 0.019 0.000 2.380 507 F HA 0.214 4.732 4.527 -0.016 0.000 0.325 507 F C 2.012 177.790 175.800 -0.036 0.000 1.136 507 F CA 0.282 58.256 58.000 -0.043 0.000 1.171 507 F CB 1.129 40.082 39.000 -0.079 0.000 1.230 507 F HN 0.593 nan 8.300 nan 0.000 0.554 508 S N -0.439 115.337 115.700 0.127 0.000 2.440 508 S HA -0.259 4.220 4.470 0.016 0.000 0.240 508 S C 1.228 175.867 174.600 0.064 0.000 1.014 508 S CA 1.421 59.659 58.200 0.064 0.000 0.980 508 S CB -0.776 62.442 63.200 0.031 0.000 0.775 508 S HN 0.782 nan 8.310 nan 0.000 0.499 509 D N 0.415 120.864 120.400 0.082 0.000 2.363 509 D HA 0.247 4.896 4.640 0.016 0.000 0.226 509 D C 1.477 177.810 176.300 0.055 0.000 1.020 509 D CA 0.736 54.766 54.000 0.050 0.000 0.892 509 D CB -0.623 40.191 40.800 0.023 0.000 0.900 509 D HN 0.601 nan 8.370 nan 0.000 0.531 510 G N 0.133 108.980 108.800 0.079 0.000 2.279 510 G HA2 -0.290 3.679 3.960 0.016 0.000 0.223 510 G HA3 -0.290 3.679 3.960 0.016 0.000 0.223 510 G C 0.459 175.409 174.900 0.082 0.000 1.015 510 G CA 0.258 45.398 45.100 0.066 0.000 0.621 510 G HN 0.862 nan 8.290 nan 0.000 0.506 511 S N 0.272 116.035 115.700 0.106 0.000 2.560 511 S HA 0.569 5.048 4.470 0.016 0.000 0.284 511 S C 0.028 174.736 174.600 0.179 0.000 1.327 511 S CA 1.144 59.413 58.200 0.115 0.000 1.055 511 S CB 1.544 64.798 63.200 0.090 0.000 0.868 511 S HN 1.753 nan 8.310 nan 0.000 0.506 512 K N 1.677 122.147 120.400 0.117 0.000 2.413 512 K HA 0.612 4.941 4.320 0.016 0.000 0.257 512 K C -0.724 175.925 176.600 0.082 0.000 0.946 512 K CA -0.985 55.362 56.287 0.101 0.000 0.823 512 K CB 1.428 33.942 32.500 0.024 0.000 1.109 512 K HN 0.843 nan 8.250 nan 0.000 0.427 513 K N 2.294 122.766 120.400 0.120 0.000 2.345 513 K HA 0.318 4.647 4.320 0.016 0.000 0.255 513 K C -0.873 175.665 176.600 -0.102 0.000 0.934 513 K CA -0.338 55.946 56.287 -0.006 0.000 0.801 513 K CB 1.328 33.846 32.500 0.029 0.000 1.137 513 K HN 0.781 nan 8.250 nan 0.000 0.424 514 E N 2.707 122.784 120.200 -0.204 0.000 2.283 514 E HA 0.289 4.648 4.350 0.016 0.000 0.271 514 E C -1.028 175.338 176.600 -0.389 0.000 1.031 514 E CA -0.561 55.754 56.400 -0.141 0.000 0.868 514 E CB 1.013 30.666 29.700 -0.079 0.000 1.094 514 E HN 0.297 nan 8.360 nan 0.000 0.401 515 F N 0.881 120.851 119.950 0.033 0.000 2.518 515 F HA 0.319 4.851 4.527 0.009 0.000 0.323 515 F C -0.061 175.748 175.800 0.015 0.000 1.129 515 F CA -0.539 57.481 58.000 0.034 0.000 0.920 515 F CB 2.015 41.044 39.000 0.049 0.000 1.160 515 F HN 0.370 nan 8.300 nan 0.000 0.440 516 S N 0.766 116.552 115.700 0.143 0.000 2.537 516 S HA 0.468 4.947 4.470 0.016 0.000 0.270 516 S C -1.800 172.836 174.600 0.061 0.000 1.142 516 S CA -1.012 57.230 58.200 0.069 0.000 0.870 516 S CB 1.949 65.159 63.200 0.016 0.000 1.112 516 S HN 0.517 nan 8.310 nan 0.000 0.466 517 D N 1.144 121.564 120.400 0.033 0.000 2.249 517 D HA 0.402 5.051 4.640 0.016 0.000 0.246 517 D C 1.512 177.882 176.300 0.118 0.000 1.114 517 D CA -0.350 53.695 54.000 0.074 0.000 0.854 517 D CB 1.571 42.419 40.800 0.079 0.000 1.132 517 D HN 0.557 nan 8.370 nan 0.000 0.461 518 V N 2.272 122.248 119.914 0.102 0.000 2.515 518 V HA 0.269 4.398 4.120 0.016 0.000 0.250 518 V C 1.185 177.358 176.094 0.132 0.000 1.058 518 V CA 0.875 63.233 62.300 0.096 0.000 1.064 518 V CB -1.624 30.229 31.823 0.050 0.000 0.675 518 V HN 0.864 nan 8.190 nan 0.000 0.461 519 G N 0.214 109.065 108.800 0.085 0.000 2.712 519 G HA2 0.205 4.174 3.960 0.016 0.000 0.686 519 G HA3 0.205 4.174 3.960 0.016 0.000 0.686 519 G C -0.321 174.509 174.900 -0.116 0.000 1.321 519 G CA -0.044 44.956 45.100 -0.168 0.000 0.813 519 G HN 1.718 nan 8.290 nan 0.000 0.599 520 T N -1.853 112.612 114.554 -0.147 0.000 2.903 520 T HA 0.731 5.091 4.350 0.016 0.000 0.299 520 T C -0.111 174.532 174.700 -0.095 0.000 1.093 520 T CA -0.702 61.355 62.100 -0.072 0.000 1.002 520 T CB 2.216 71.072 68.868 -0.021 0.000 1.127 520 T HN 0.969 nan 8.240 nan 0.000 0.488 521 R N 1.071 121.524 120.500 -0.078 0.000 2.267 521 R HA 0.618 4.967 4.340 0.016 0.000 0.319 521 R C 0.948 177.171 176.300 -0.127 0.000 1.067 521 R CA 0.118 56.167 56.100 -0.085 0.000 0.936 521 R CB 0.259 30.530 30.300 -0.049 0.000 1.006 521 R HN 0.875 nan 8.270 nan 0.000 0.452 522 A N 5.782 128.494 122.820 -0.181 0.000 2.063 522 A HA 0.213 4.543 4.320 0.016 0.000 0.211 522 A C 0.494 177.844 177.584 -0.390 0.000 1.177 522 A CA 0.555 52.385 52.037 -0.345 0.000 0.759 522 A CB 0.097 18.852 19.000 -0.408 0.000 0.857 522 A HN 0.774 nan 8.150 nan 0.000 0.468 523 M N -2.393 117.103 119.600 -0.174 0.000 2.682 523 M HA 0.495 4.984 4.480 0.016 0.000 0.272 523 M C -1.737 174.579 176.300 0.027 0.000 1.232 523 M CA -0.842 54.449 55.300 -0.015 0.000 0.849 523 M CB 1.182 33.857 32.600 0.125 0.000 1.695 523 M HN -0.148 nan 8.290 nan 0.000 0.481 524 K N 0.975 121.413 120.400 0.063 0.000 2.276 524 K HA 0.087 4.416 4.320 0.016 0.000 0.259 524 K C 0.582 177.232 176.600 0.083 0.000 1.001 524 K CA -0.076 56.250 56.287 0.064 0.000 0.927 524 K CB 0.822 33.363 32.500 0.068 0.000 0.969 524 K HN 0.766 nan 8.250 nan 0.000 0.490 525 E N 0.835 121.084 120.200 0.083 0.000 2.153 525 E HA -0.190 4.169 4.350 0.016 0.000 0.194 525 E C 1.532 178.213 176.600 0.135 0.000 0.988 525 E CA 1.749 58.215 56.400 0.110 0.000 0.811 525 E CB 0.137 29.895 29.700 0.096 0.000 0.746 525 E HN 0.785 nan 8.360 nan 0.000 0.466 526 T N -2.107 112.513 114.554 0.109 0.000 2.788 526 T HA -0.131 4.229 4.350 0.016 0.000 0.268 526 T C 1.987 176.767 174.700 0.133 0.000 1.044 526 T CA 1.681 63.853 62.100 0.120 0.000 1.139 526 T CB -0.672 68.250 68.868 0.090 0.000 0.867 526 T HN -0.012 nan 8.240 nan 0.000 0.454 527 T N 2.053 116.673 114.554 0.112 0.000 2.777 527 T HA 0.131 4.490 4.350 0.016 0.000 0.266 527 T C 2.495 177.276 174.700 0.135 0.000 1.040 527 T CA 1.237 63.400 62.100 0.104 0.000 1.141 527 T CB -0.826 68.107 68.868 0.108 0.000 0.868 527 T HN 0.603 nan 8.240 nan 0.000 0.444 528 A N 0.561 123.486 122.820 0.176 0.000 1.877 528 A HA -0.122 4.208 4.320 0.016 0.000 0.216 528 A C 2.106 179.738 177.584 0.080 0.000 1.186 528 A CA 1.659 53.822 52.037 0.209 0.000 0.620 528 A CB -1.120 18.001 19.000 0.201 0.000 0.822 528 A HN 0.568 nan 8.150 nan 0.000 0.443 529 Y N 0.109 120.403 120.300 -0.010 0.000 2.145 529 Y HA -0.228 4.331 4.550 0.015 0.000 0.286 529 Y C 2.432 178.259 175.900 -0.121 0.000 1.145 529 Y CA 2.210 60.265 58.100 -0.076 0.000 1.148 529 Y CB -0.339 38.122 38.460 0.002 0.000 0.981 529 Y HN 0.286 nan 8.280 nan 0.000 0.507 530 M N -1.208 118.374 119.600 -0.029 0.000 2.080 530 M HA -0.290 4.199 4.480 0.016 0.000 0.260 530 M C 2.086 178.229 176.300 -0.262 0.000 1.068 530 M CA 1.568 56.786 55.300 -0.136 0.000 1.109 530 M CB -0.335 32.241 32.600 -0.040 0.000 1.342 530 M HN 0.290 nan 8.290 nan 0.000 0.405 531 M N -0.446 119.007 119.600 -0.246 0.000 2.159 531 M HA -0.129 4.360 4.480 0.016 0.000 0.263 531 M C 2.171 178.181 176.300 -0.484 0.000 1.063 531 M CA 1.753 56.822 55.300 -0.384 0.000 1.110 531 M CB -1.571 30.713 32.600 -0.526 0.000 1.374 531 M HN 0.270 nan 8.290 nan 0.000 0.411 532 T N 0.283 114.539 114.554 -0.497 0.000 2.708 532 T HA -0.116 4.243 4.350 0.016 0.000 0.266 532 T C 1.752 176.099 174.700 -0.588 0.000 1.037 532 T CA 1.086 62.837 62.100 -0.582 0.000 1.146 532 T CB -0.096 68.257 68.868 -0.858 0.000 0.865 532 T HN 0.278 nan 8.240 nan 0.000 0.435 533 E N 1.052 120.876 120.200 -0.627 0.000 2.118 533 E HA -0.070 4.289 4.350 0.016 0.000 0.195 533 E C 2.125 178.523 176.600 -0.337 0.000 0.992 533 E CA 1.093 57.200 56.400 -0.489 0.000 0.804 533 E CB -0.305 29.099 29.700 -0.493 0.000 0.741 533 E HN 0.566 nan 8.360 nan 0.000 0.458 534 M N -0.761 118.640 119.600 -0.331 0.000 2.236 534 M HA 0.015 4.504 4.480 0.016 0.000 0.266 534 M C 2.234 178.375 176.300 -0.264 0.000 1.070 534 M CA 0.948 56.081 55.300 -0.279 0.000 1.137 534 M CB -0.165 32.255 32.600 -0.299 0.000 1.378 534 M HN 0.034 nan 8.290 nan 0.000 0.426 535 M N -0.342 119.076 119.600 -0.304 0.000 2.630 535 M HA -0.100 4.389 4.480 0.016 0.000 0.254 535 M C 1.710 177.868 176.300 -0.237 0.000 1.092 535 M CA 1.050 56.190 55.300 -0.268 0.000 1.087 535 M CB -0.240 32.191 32.600 -0.281 0.000 1.453 535 M HN 0.186 nan 8.290 nan 0.000 0.509 536 K N -0.031 120.226 120.400 -0.238 0.000 2.062 536 K HA -0.087 4.242 4.320 0.016 0.000 0.205 536 K C 2.090 178.634 176.600 -0.093 0.000 1.051 536 K CA 1.861 58.053 56.287 -0.158 0.000 0.941 536 K CB -0.156 32.257 32.500 -0.145 0.000 0.719 536 K HN 0.402 nan 8.250 nan 0.000 0.440 537 T N -1.300 113.204 114.554 -0.085 0.000 2.995 537 T HA -0.042 4.318 4.350 0.016 0.000 0.269 537 T C 1.987 176.669 174.700 -0.030 0.000 1.091 537 T CA 0.639 62.751 62.100 0.019 0.000 1.128 537 T CB -0.324 68.562 68.868 0.029 0.000 0.891 537 T HN -0.126 nan 8.240 nan 0.000 0.492 538 V N 1.174 121.027 119.914 -0.101 0.000 2.332 538 V HA -0.102 4.027 4.120 0.016 0.000 0.248 538 V C 2.613 178.662 176.094 -0.074 0.000 1.055 538 V CA 1.437 63.670 62.300 -0.112 0.000 1.038 538 V CB -0.676 31.062 31.823 -0.143 0.000 0.651 538 V HN 0.369 nan 8.190 nan 0.000 0.450 539 L N -0.141 121.052 121.223 -0.049 0.000 2.095 539 L HA 0.093 4.443 4.340 0.016 0.000 0.204 539 L C 2.542 179.340 176.870 -0.121 0.000 1.080 539 L CA 2.095 56.946 54.840 0.018 0.000 0.759 539 L CB -1.430 40.703 42.059 0.122 0.000 0.914 539 L HN 0.263 nan 8.230 nan 0.000 0.439 540 A N -1.577 121.064 122.820 -0.299 0.000 1.898 540 A HA -0.160 4.169 4.320 0.016 0.000 0.216 540 A C 1.591 178.602 177.584 -0.955 0.000 1.181 540 A CA 1.780 53.265 52.037 -0.921 0.000 0.620 540 A CB -0.499 17.936 19.000 -0.942 0.000 0.819 540 A HN 0.493 nan 8.150 nan 0.000 0.442 541 Y N -1.941 118.206 120.300 -0.255 0.000 2.540 541 Y HA 0.393 4.952 4.550 0.016 0.000 0.257 541 Y C 1.567 177.367 175.900 -0.166 0.000 1.090 541 Y CA -0.583 57.398 58.100 -0.198 0.000 1.242 541 Y CB -0.238 38.128 38.460 -0.157 0.000 1.325 541 Y HN 0.300 nan 8.280 nan 0.000 0.544 542 G N 0.303 109.087 108.800 -0.027 0.000 2.695 542 G HA2 0.236 4.205 3.960 0.016 0.000 0.213 542 G HA3 0.236 4.205 3.960 0.016 0.000 0.213 542 G C 1.173 176.025 174.900 -0.081 0.000 1.406 542 G CA 0.295 45.345 45.100 -0.083 0.000 1.049 542 G HN 0.151 nan 8.290 nan 0.000 0.573 543 T N -2.882 111.605 114.554 -0.113 0.000 2.962 543 T HA 0.052 4.412 4.350 0.016 0.000 0.270 543 T C 1.916 176.551 174.700 -0.109 0.000 1.088 543 T CA 1.469 63.472 62.100 -0.162 0.000 1.127 543 T CB -0.186 68.495 68.868 -0.312 0.000 0.883 543 T HN 0.634 nan 8.240 nan 0.000 0.493 544 G N 0.686 109.461 108.800 -0.043 0.000 3.314 544 G HA2 0.154 4.123 3.960 0.016 0.000 0.238 544 G HA3 0.154 4.123 3.960 0.016 0.000 0.238 544 G C 1.332 176.281 174.900 0.082 0.000 1.184 544 G CA -0.296 44.860 45.100 0.095 0.000 0.806 544 G HN 0.410 nan 8.290 nan 0.000 0.536 545 R N 0.989 121.491 120.500 0.003 0.000 2.139 545 R HA -0.083 4.267 4.340 0.016 0.000 0.243 545 R C 2.446 178.766 176.300 0.034 0.000 1.145 545 R CA 1.778 57.874 56.100 -0.006 0.000 0.976 545 R CB -0.817 29.454 30.300 -0.048 0.000 0.866 545 R HN 0.215 nan 8.270 nan 0.000 0.449 546 G N -1.317 107.486 108.800 0.004 0.000 2.535 546 G HA2 -0.129 3.841 3.960 0.016 0.000 0.218 546 G HA3 -0.129 3.841 3.960 0.016 0.000 0.218 546 G C 1.082 175.951 174.900 -0.050 0.000 1.122 546 G CA 0.662 45.747 45.100 -0.024 0.000 0.769 546 G HN 0.467 nan 8.290 nan 0.000 0.549 547 A N -1.077 121.720 122.820 -0.037 0.000 2.431 547 A HA 0.464 4.793 4.320 0.016 0.000 0.239 547 A C 0.395 177.997 177.584 0.030 0.000 1.230 547 A CA -0.658 51.336 52.037 -0.072 0.000 0.928 547 A CB -0.071 18.755 19.000 -0.289 0.000 1.006 547 A HN 0.263 nan 8.150 nan 0.000 0.520 548 Y N 0.765 121.026 120.300 -0.066 0.000 2.620 548 Y HA 0.390 4.950 4.550 0.016 0.000 0.330 548 Y C -0.486 175.334 175.900 -0.134 0.000 1.186 548 Y CA 0.166 58.206 58.100 -0.099 0.000 1.467 548 Y CB 0.162 38.553 38.460 -0.114 0.000 1.262 548 Y HN 0.170 nan 8.280 nan 0.000 0.550 549 L N 9.515 130.143 121.223 -0.992 0.000 2.446 549 L HA 0.304 4.654 4.340 0.016 0.000 0.268 549 L C -1.634 174.449 176.870 -1.311 0.000 0.975 549 L CA -1.791 52.452 54.840 -0.996 0.000 0.848 549 L CB 2.364 43.829 42.059 -0.991 0.000 1.225 549 L HN 0.515 nan 8.230 nan 0.000 0.410 550 P HA -0.155 nan 4.420 nan 0.000 0.220 550 P C 0.994 178.163 177.300 -0.219 0.000 1.148 550 P CA 1.336 64.140 63.100 -0.495 0.000 0.803 550 P CB 0.075 31.732 31.700 -0.072 0.000 0.782 551 W N -0.684 120.512 121.300 -0.173 0.000 3.290 551 W HA 0.424 5.093 4.660 0.015 0.000 0.287 551 W C -0.288 176.183 176.519 -0.081 0.000 1.288 551 W CA -0.393 56.895 57.345 -0.094 0.000 1.725 551 W CB -0.645 28.769 29.460 -0.077 0.000 1.103 551 W HN -0.173 nan 8.180 nan 0.000 0.670 552 L N 2.094 122.944 121.223 -0.622 0.000 2.341 552 L HA 0.724 5.074 4.340 0.016 0.000 0.278 552 L C -0.156 176.565 176.870 -0.248 0.000 1.005 552 L CA -1.143 53.401 54.840 -0.494 0.000 0.818 552 L CB 1.685 43.167 42.059 -0.962 0.000 1.259 552 L HN 0.009 nan 8.230 nan 0.000 0.418 553 A N 5.741 128.511 122.820 -0.083 0.000 2.376 553 A HA 0.593 4.922 4.320 0.016 0.000 0.298 553 A C -0.377 177.295 177.584 0.147 0.000 1.271 553 A CA -0.154 51.915 52.037 0.053 0.000 0.926 553 A CB -0.294 18.738 19.000 0.053 0.000 1.141 553 A HN 0.774 nan 8.150 nan 0.000 0.539 554 Q N 1.103 121.002 119.800 0.165 0.000 2.511 554 Q HA 0.819 5.168 4.340 0.016 0.000 0.289 554 Q C -1.075 174.912 176.000 -0.021 0.000 1.021 554 Q CA -0.885 55.022 55.803 0.172 0.000 0.785 554 Q CB 1.940 30.736 28.738 0.098 0.000 1.472 554 Q HN 1.030 nan 8.270 nan 0.000 0.411 555 A N 0.128 122.757 122.820 -0.319 0.000 2.498 555 A HA 1.013 5.342 4.320 0.016 0.000 0.298 555 A C -0.623 176.675 177.584 -0.476 0.000 1.075 555 A CA -0.117 51.620 52.037 -0.499 0.000 0.714 555 A CB 2.010 20.520 19.000 -0.816 0.000 1.299 555 A HN 1.107 nan 8.150 nan 0.000 0.407 556 G N -0.159 108.464 108.800 -0.295 0.000 2.600 556 G HA2 0.609 4.579 3.960 0.016 0.000 0.293 556 G HA3 0.609 4.579 3.960 0.016 0.000 0.293 556 G C -1.799 172.868 174.900 -0.389 0.000 1.408 556 G CA -0.609 44.275 45.100 -0.360 0.000 0.782 556 G HN 0.851 nan 8.290 nan 0.000 0.482 557 K N 0.259 120.243 120.400 -0.694 0.000 2.550 557 K HA 0.619 4.949 4.320 0.016 0.000 0.252 557 K C 0.078 176.305 176.600 -0.622 0.000 0.943 557 K CA -0.339 55.681 56.287 -0.445 0.000 0.806 557 K CB 1.378 33.821 32.500 -0.095 0.000 1.289 557 K HN 0.898 nan 8.250 nan 0.000 0.435 558 T N -0.026 114.315 114.554 -0.356 0.000 2.882 558 T HA 0.751 5.110 4.350 0.016 0.000 0.287 558 T C 0.467 175.090 174.700 -0.130 0.000 1.014 558 T CA -0.489 61.489 62.100 -0.204 0.000 1.049 558 T CB 1.420 70.204 68.868 -0.141 0.000 1.001 558 T HN 0.591 nan 8.240 nan 0.000 0.525 559 G N 0.153 108.915 108.800 -0.063 0.000 2.682 559 G HA2 0.609 4.578 3.960 0.016 0.000 0.300 559 G HA3 0.609 4.578 3.960 0.016 0.000 0.300 559 G C -1.222 173.677 174.900 -0.001 0.000 1.391 559 G CA -0.818 44.284 45.100 0.004 0.000 0.990 559 G HN 0.859 nan 8.290 nan 0.000 0.501 560 T N 0.426 115.004 114.554 0.040 0.000 3.032 560 T HA 0.643 5.002 4.350 0.016 0.000 0.312 560 T C 0.093 174.855 174.700 0.103 0.000 1.078 560 T CA -0.537 61.608 62.100 0.076 0.000 1.028 560 T CB 1.601 70.526 68.868 0.095 0.000 1.091 560 T HN 1.015 nan 8.240 nan 0.000 0.457 561 S N 3.202 118.949 115.700 0.079 0.000 2.745 561 S HA 0.786 5.265 4.470 0.016 0.000 0.292 561 S C -0.617 173.990 174.600 0.012 0.000 1.133 561 S CA -0.832 57.408 58.200 0.067 0.000 0.998 561 S CB 1.166 64.398 63.200 0.054 0.000 1.087 561 S HN 0.600 nan 8.310 nan 0.000 0.551 562 N N -0.790 117.905 118.700 -0.009 0.000 2.357 562 N HA 0.394 5.143 4.740 0.016 0.000 0.284 562 N C -1.534 173.929 175.510 -0.078 0.000 1.236 562 N CA -0.441 52.566 53.050 -0.071 0.000 0.774 562 N CB 1.328 39.847 38.487 0.054 0.000 1.534 562 N HN 0.694 nan 8.380 nan 0.000 0.478 563 Y N 0.135 120.473 120.300 0.063 0.000 2.289 563 Y HA 0.218 4.778 4.550 0.015 0.000 0.332 563 Y C 1.446 177.377 175.900 0.052 0.000 1.324 563 Y CA -0.058 58.074 58.100 0.053 0.000 1.478 563 Y CB 0.792 39.271 38.460 0.033 0.000 1.378 563 Y HN 0.261 nan 8.280 nan 0.000 0.558 564 T N -0.067 114.633 114.554 0.244 0.000 2.910 564 T HA 0.454 4.813 4.350 0.016 0.000 0.279 564 T C -0.060 174.705 174.700 0.107 0.000 0.989 564 T CA -0.019 62.164 62.100 0.137 0.000 0.968 564 T CB 0.585 69.511 68.868 0.096 0.000 1.135 564 T HN 0.951 nan 8.240 nan 0.000 0.562 578 V N 1.798 121.710 119.914 -0.003 0.000 3.007 578 V HA 1.101 5.230 4.120 0.016 0.000 0.311 578 V C -0.970 175.222 176.094 0.163 0.000 1.120 578 V CA -0.430 62.046 62.300 0.294 0.000 0.980 578 V CB 1.445 33.448 31.823 0.300 0.000 1.033 578 V HN 1.549 nan 8.190 nan 0.000 0.429 579 A N 3.281 126.277 122.820 0.294 0.000 2.574 579 A HA 0.941 5.270 4.320 0.016 0.000 0.297 579 A C -2.569 174.900 177.584 -0.191 0.000 1.062 579 A CA -1.108 50.897 52.037 -0.054 0.000 0.686 579 A CB 1.974 21.166 19.000 0.321 0.000 1.285 579 A HN 0.617 nan 8.150 nan 0.000 0.403 580 P HA 0.063 nan 4.420 nan 0.000 0.224 580 P C -0.404 176.871 177.300 -0.042 0.000 1.157 580 P CA 1.125 64.126 63.100 -0.166 0.000 0.799 580 P CB 0.251 31.827 31.700 -0.206 0.000 0.809 581 D N -0.378 119.974 120.400 -0.081 0.000 2.756 581 D HA 0.351 5.000 4.640 0.016 0.000 0.226 581 D C -0.977 175.226 176.300 -0.161 0.000 1.186 581 D CA -0.093 53.828 54.000 -0.132 0.000 0.845 581 D CB 2.502 43.329 40.800 0.045 0.000 1.610 581 D HN -0.158 nan 8.370 nan 0.000 0.465 582 E N 1.390 121.389 120.200 -0.335 0.000 2.260 582 E HA 0.467 4.827 4.350 0.016 0.000 0.266 582 E C -1.589 174.824 176.600 -0.312 0.000 0.887 582 E CA -0.381 55.897 56.400 -0.204 0.000 0.777 582 E CB 1.380 30.988 29.700 -0.153 0.000 1.205 582 E HN 0.251 nan 8.360 nan 0.000 0.414 583 M N 3.049 122.528 119.600 -0.202 0.000 2.777 583 M HA 0.686 5.176 4.480 0.016 0.000 0.307 583 M C -1.365 174.952 176.300 0.028 0.000 1.228 583 M CA -0.764 54.418 55.300 -0.196 0.000 0.871 583 M CB 1.536 33.945 32.600 -0.318 0.000 1.721 583 M HN 0.518 nan 8.290 nan 0.000 0.487 584 F N 0.224 120.146 119.950 -0.046 0.000 2.622 584 F HA 0.733 5.270 4.527 0.015 0.000 0.318 584 F C -2.040 173.735 175.800 -0.041 0.000 1.135 584 F CA -0.808 57.154 58.000 -0.063 0.000 1.015 584 F CB 1.261 40.201 39.000 -0.100 0.000 1.275 584 F HN 0.281 nan 8.300 nan 0.000 0.457 585 V N 4.729 124.245 119.914 -0.664 0.000 2.638 585 V HA 0.959 5.088 4.120 0.016 0.000 0.306 585 V C -0.139 175.542 176.094 -0.688 0.000 1.052 585 V CA -0.288 61.731 62.300 -0.468 0.000 0.885 585 V CB 1.416 32.753 31.823 -0.810 0.000 0.999 585 V HN 1.095 nan 8.190 nan 0.000 0.424 586 G N 2.897 111.551 108.800 -0.244 0.000 2.695 586 G HA2 0.847 4.816 3.960 0.016 0.000 0.290 586 G HA3 0.847 4.816 3.960 0.016 0.000 0.290 586 G C -1.845 173.322 174.900 0.445 0.000 1.410 586 G CA -0.619 44.407 45.100 -0.124 0.000 0.844 586 G HN 1.013 nan 8.290 nan 0.000 0.478 587 Y N -1.883 118.645 120.300 0.379 0.000 2.656 587 Y HA 0.828 5.388 4.550 0.016 0.000 0.334 587 Y C -0.043 176.172 175.900 0.524 0.000 1.179 587 Y CA -0.800 57.580 58.100 0.467 0.000 1.050 587 Y CB 1.151 39.878 38.460 0.445 0.000 1.308 587 Y HN 0.918 nan 8.280 nan 0.000 0.456 588 T N -2.055 112.868 114.554 0.614 0.000 2.724 588 T HA 0.489 4.848 4.350 0.016 0.000 0.274 588 T C 0.320 175.208 174.700 0.313 0.000 0.984 588 T CA -1.206 61.122 62.100 0.379 0.000 1.024 588 T CB 1.745 70.716 68.868 0.173 0.000 1.320 588 T HN 0.767 nan 8.240 nan 0.000 0.555 589 R N 0.012 120.384 120.500 -0.213 0.000 2.339 589 R HA 0.170 4.520 4.340 0.016 0.000 0.199 589 R C 1.722 177.968 176.300 -0.090 0.000 1.018 589 R CA 0.629 56.591 56.100 -0.230 0.000 1.036 589 R CB -0.045 29.917 30.300 -0.564 0.000 0.899 589 R HN 0.548 nan 8.270 nan 0.000 0.473 590 K N -1.176 119.172 120.400 -0.086 0.000 2.344 590 K HA 0.142 4.471 4.320 0.016 0.000 0.200 590 K C -0.276 176.064 176.600 -0.434 0.000 1.132 590 K CA 0.569 56.661 56.287 -0.324 0.000 0.935 590 K CB 0.680 32.901 32.500 -0.466 0.000 1.089 590 K HN -0.046 nan 8.250 nan 0.000 0.496 591 Y N -0.547 119.852 120.300 0.166 0.000 2.545 591 Y HA 0.372 4.931 4.550 0.015 0.000 0.348 591 Y C -0.411 175.675 175.900 0.309 0.000 1.002 591 Y CA -1.124 57.093 58.100 0.195 0.000 1.039 591 Y CB 2.321 40.875 38.460 0.158 0.000 1.271 591 Y HN -0.261 nan 8.280 nan 0.000 0.467 592 S N 3.246 119.226 115.700 0.467 0.000 2.532 592 S HA 0.712 5.191 4.470 0.016 0.000 0.299 592 S C -1.218 173.619 174.600 0.395 0.000 1.105 592 S CA -0.634 57.837 58.200 0.451 0.000 1.018 592 S CB 0.643 64.044 63.200 0.335 0.000 1.021 592 S HN 0.720 nan 8.310 nan 0.000 0.483 593 M N 5.260 125.130 119.600 0.450 0.000 2.204 593 M HA 0.713 5.203 4.480 0.016 0.000 0.293 593 M C -1.308 175.221 176.300 0.382 0.000 0.994 593 M CA -0.514 55.035 55.300 0.415 0.000 0.925 593 M CB 1.564 34.453 32.600 0.481 0.000 1.577 593 M HN 0.724 nan 8.290 nan 0.000 0.439 594 A N 4.619 127.627 122.820 0.314 0.000 2.304 594 A HA 0.797 5.126 4.320 0.016 0.000 0.323 594 A C -1.272 176.621 177.584 0.516 0.000 1.195 594 A CA -0.590 51.650 52.037 0.338 0.000 0.826 594 A CB 1.235 20.332 19.000 0.162 0.000 1.184 594 A HN 0.651 nan 8.150 nan 0.000 0.496 595 V N 1.894 122.141 119.914 0.555 0.000 2.588 595 V HA 0.531 4.661 4.120 0.016 0.000 0.304 595 V C -0.843 175.364 176.094 0.190 0.000 1.042 595 V CA -0.436 62.114 62.300 0.417 0.000 0.877 595 V CB 1.567 33.569 31.823 0.298 0.000 0.996 595 V HN 0.996 nan 8.190 nan 0.000 0.425 596 W N 4.712 125.967 121.300 -0.075 0.000 2.736 596 W HA 0.786 5.455 4.660 0.016 0.000 0.335 596 W C -0.273 176.103 176.519 -0.237 0.000 1.059 596 W CA -0.221 56.875 57.345 -0.416 0.000 1.226 596 W CB 2.043 31.241 29.460 -0.438 0.000 1.416 596 W HN 0.722 nan 8.180 nan 0.000 0.505 597 T N 2.475 116.097 114.554 -1.554 0.000 2.900 597 T HA 0.908 5.268 4.350 0.016 0.000 0.303 597 T C -0.374 173.182 174.700 -1.906 0.000 1.142 597 T CA -0.178 60.995 62.100 -1.544 0.000 1.007 597 T CB 1.432 69.834 68.868 -0.778 0.000 1.156 597 T HN 1.535 nan 8.240 nan 0.000 0.490 598 G N 0.260 108.156 108.800 -1.507 0.000 2.341 598 G HA2 0.428 4.397 3.960 0.016 0.000 0.293 598 G HA3 0.428 4.397 3.960 0.016 0.000 0.293 598 G C -2.261 172.265 174.900 -0.623 0.000 1.298 598 G CA -1.025 43.553 45.100 -0.871 0.000 0.868 598 G HN 0.765 nan 8.290 nan 0.000 0.540 599 Y N 0.519 120.809 120.300 -0.016 0.000 2.453 599 Y HA 0.446 5.006 4.550 0.016 0.000 0.326 599 Y C 2.127 178.136 175.900 0.183 0.000 1.186 599 Y CA 0.343 58.483 58.100 0.066 0.000 1.200 599 Y CB 2.129 40.610 38.460 0.035 0.000 1.247 599 Y HN 0.752 nan 8.280 nan 0.000 0.482 600 S N 0.344 116.231 115.700 0.312 0.000 2.380 600 S HA -0.278 4.202 4.470 0.016 0.000 0.229 600 S C 0.518 175.240 174.600 0.203 0.000 1.043 600 S CA 1.542 59.882 58.200 0.233 0.000 1.038 600 S CB -0.604 62.697 63.200 0.169 0.000 0.872 600 S HN 0.770 nan 8.310 nan 0.000 0.456 601 N N 1.066 119.887 118.700 0.202 0.000 2.469 601 N HA 0.264 5.014 4.740 0.016 0.000 0.253 601 N C 1.181 176.816 175.510 0.208 0.000 0.970 601 N CA -0.783 52.364 53.050 0.161 0.000 0.940 601 N CB 0.739 39.290 38.487 0.105 0.000 1.128 601 N HN 0.421 nan 8.380 nan 0.000 0.503 602 R N 3.462 124.094 120.500 0.220 0.000 2.211 602 R HA -0.136 4.214 4.340 0.016 0.000 0.240 602 R C 0.796 177.303 176.300 0.346 0.000 1.144 602 R CA 1.182 57.450 56.100 0.280 0.000 0.992 602 R CB -0.439 30.014 30.300 0.255 0.000 0.869 602 R HN 0.574 nan 8.270 nan 0.000 0.462 603 L N 1.196 122.547 121.223 0.212 0.000 2.465 603 L HA 0.027 4.376 4.340 0.016 0.000 0.224 603 L C 0.342 177.247 176.870 0.059 0.000 1.145 603 L CA 0.463 55.355 54.840 0.088 0.000 0.834 603 L CB -0.214 41.842 42.059 -0.005 0.000 0.944 603 L HN 0.137 nan 8.230 nan 0.000 0.451 604 T N 3.083 117.702 114.554 0.109 0.000 2.723 604 T HA 0.215 4.575 4.350 0.016 0.000 0.297 604 T C -2.185 172.596 174.700 0.136 0.000 0.925 604 T CA -1.052 61.046 62.100 -0.004 0.000 1.030 604 T CB 0.941 69.744 68.868 -0.109 0.000 0.905 604 T HN 0.033 nan 8.240 nan 0.000 0.502 605 P HA 0.353 nan 4.420 nan 0.000 0.277 605 P C -0.354 177.075 177.300 0.215 0.000 1.240 605 P CA -0.600 62.664 63.100 0.273 0.000 0.798 605 P CB 1.118 33.011 31.700 0.322 0.000 0.979 606 I N 1.620 122.273 120.570 0.138 0.000 2.428 606 I HA 0.275 4.454 4.170 0.016 0.000 0.289 606 I C 0.212 176.237 176.117 -0.153 0.000 1.019 606 I CA -0.394 60.832 61.300 -0.123 0.000 1.351 606 I CB 1.070 38.669 38.000 -0.668 0.000 1.412 606 I HN 0.073 nan 8.210 nan 0.000 0.513 607 V N 4.384 124.259 119.914 -0.066 0.000 3.087 607 V HA 0.700 4.830 4.120 0.016 0.000 0.306 607 V C 0.582 176.806 176.094 0.216 0.000 1.187 607 V CA -0.099 62.336 62.300 0.224 0.000 0.999 607 V CB 1.263 33.201 31.823 0.191 0.000 1.049 607 V HN 1.075 nan 8.190 nan 0.000 0.431 608 G N 3.486 112.509 108.800 0.371 0.000 2.622 608 G HA2 -0.340 3.629 3.960 0.016 0.000 0.307 608 G HA3 -0.340 3.629 3.960 0.016 0.000 0.307 608 G C 0.552 175.591 174.900 0.232 0.000 1.226 608 G CA 1.111 46.362 45.100 0.253 0.000 0.997 608 G HN 1.308 nan 8.290 nan 0.000 0.551 609 D N 1.551 122.018 120.400 0.110 0.000 2.392 609 D HA 0.216 4.866 4.640 0.016 0.000 0.228 609 D C 2.025 178.328 176.300 0.005 0.000 1.003 609 D CA 1.729 55.764 54.000 0.057 0.000 0.917 609 D CB -0.998 39.813 40.800 0.017 0.000 0.890 609 D HN 0.927 nan 8.370 nan 0.000 0.532 610 G N -0.415 108.370 108.800 -0.025 0.000 2.443 610 G HA2 -0.190 3.779 3.960 0.016 0.000 0.219 610 G HA3 -0.190 3.779 3.960 0.016 0.000 0.219 610 G C 1.106 175.840 174.900 -0.277 0.000 1.131 610 G CA 0.023 45.019 45.100 -0.173 0.000 0.775 610 G HN 0.313 nan 8.290 nan 0.000 0.547 611 F N 0.440 120.351 119.950 -0.064 0.000 2.604 611 F HA 0.204 4.740 4.527 0.016 0.000 0.298 611 F C 2.295 178.022 175.800 -0.122 0.000 1.131 611 F CA 0.325 58.268 58.000 -0.095 0.000 1.457 611 F CB 0.085 39.032 39.000 -0.087 0.000 1.095 611 F HN 0.056 nan 8.300 nan 0.000 0.574 612 L N -1.342 119.891 121.223 0.018 0.000 2.270 612 L HA -0.100 4.249 4.340 0.016 0.000 0.210 612 L C 2.269 179.065 176.870 -0.122 0.000 1.104 612 L CA 0.178 54.990 54.840 -0.047 0.000 0.804 612 L CB -0.719 41.306 42.059 -0.055 0.000 0.937 612 L HN -0.052 nan 8.230 nan 0.000 0.450 613 V N 0.832 120.639 119.914 -0.179 0.000 2.250 613 V HA -0.384 3.745 4.120 0.016 0.000 0.250 613 V C 2.898 178.873 176.094 -0.198 0.000 1.060 613 V CA 2.095 64.245 62.300 -0.251 0.000 1.030 613 V CB -1.131 30.521 31.823 -0.284 0.000 0.643 613 V HN 0.511 nan 8.190 nan 0.000 0.445 614 A N 0.177 122.899 122.820 -0.164 0.000 1.859 614 A HA -0.232 4.097 4.320 0.016 0.000 0.217 614 A C 2.430 179.957 177.584 -0.094 0.000 1.198 614 A CA 2.781 54.761 52.037 -0.095 0.000 0.629 614 A CB -1.065 17.903 19.000 -0.052 0.000 0.830 614 A HN 0.672 nan 8.150 nan 0.000 0.446 615 A N -1.257 121.465 122.820 -0.163 0.000 1.972 615 A HA -0.103 4.226 4.320 0.016 0.000 0.219 615 A C 2.061 179.467 177.584 -0.296 0.000 1.169 615 A CA 1.768 53.541 52.037 -0.440 0.000 0.635 615 A CB -0.279 18.541 19.000 -0.301 0.000 0.810 615 A HN 0.364 nan 8.150 nan 0.000 0.446 616 K N -0.305 119.984 120.400 -0.184 0.000 2.103 616 K HA 0.027 4.356 4.320 0.016 0.000 0.204 616 K C 1.964 178.501 176.600 -0.104 0.000 1.052 616 K CA 1.074 57.276 56.287 -0.142 0.000 0.945 616 K CB -0.759 31.646 32.500 -0.159 0.000 0.722 616 K HN 0.349 nan 8.250 nan 0.000 0.443 617 V N 0.835 120.695 119.914 -0.090 0.000 2.295 617 V HA -0.258 3.872 4.120 0.016 0.000 0.246 617 V C 2.231 178.334 176.094 0.015 0.000 1.049 617 V CA 1.731 64.025 62.300 -0.010 0.000 1.024 617 V CB -0.608 31.227 31.823 0.021 0.000 0.648 617 V HN 0.210 nan 8.190 nan 0.000 0.447 618 Y N 1.247 121.477 120.300 -0.116 0.000 2.114 618 Y HA -0.257 4.302 4.550 0.015 0.000 0.284 618 Y C 2.786 178.614 175.900 -0.120 0.000 1.143 618 Y CA 2.238 60.274 58.100 -0.107 0.000 1.135 618 Y CB -0.365 37.923 38.460 -0.287 0.000 0.980 618 Y HN 0.034 nan 8.280 nan 0.000 0.499 619 R N -0.144 120.219 120.500 -0.228 0.000 2.103 619 R HA -0.190 4.159 4.340 0.016 0.000 0.242 619 R C 2.337 178.533 176.300 -0.174 0.000 1.142 619 R CA 2.039 57.999 56.100 -0.234 0.000 0.960 619 R CB -0.418 29.814 30.300 -0.113 0.000 0.858 619 R HN 0.398 nan 8.270 nan 0.000 0.439 620 S N 0.358 116.007 115.700 -0.084 0.000 2.355 620 S HA -0.180 4.299 4.470 0.016 0.000 0.222 620 S C 1.696 176.291 174.600 -0.008 0.000 1.031 620 S CA 1.445 59.649 58.200 0.008 0.000 0.993 620 S CB -0.250 62.970 63.200 0.032 0.000 0.859 620 S HN 0.257 nan 8.310 nan 0.000 0.453 621 M N 1.334 120.892 119.600 -0.071 0.000 2.086 621 M HA 0.062 4.551 4.480 0.016 0.000 0.261 621 M C 1.806 178.065 176.300 -0.068 0.000 1.067 621 M CA 1.229 56.515 55.300 -0.023 0.000 1.116 621 M CB -0.587 31.998 32.600 -0.024 0.000 1.348 621 M HN 0.243 nan 8.290 nan 0.000 0.407 622 I N -0.319 120.080 120.570 -0.285 0.000 2.493 622 I HA -0.209 3.971 4.170 0.016 0.000 0.254 622 I C 1.875 177.945 176.117 -0.080 0.000 1.160 622 I CA 1.482 62.617 61.300 -0.275 0.000 1.445 622 I CB -0.607 37.022 38.000 -0.618 0.000 1.086 622 I HN 0.335 nan 8.210 nan 0.000 0.433 623 T N -0.601 113.947 114.554 -0.009 0.000 2.701 623 T HA -0.235 4.124 4.350 0.016 0.000 0.263 623 T C 1.748 176.525 174.700 0.128 0.000 1.040 623 T CA 1.833 64.055 62.100 0.204 0.000 1.147 623 T CB -0.562 68.444 68.868 0.231 0.000 0.865 623 T HN 0.458 nan 8.240 nan 0.000 0.426 624 Y N 1.873 122.130 120.300 -0.073 0.000 2.151 624 Y HA -0.120 4.439 4.550 0.015 0.000 0.284 624 Y C 1.851 177.639 175.900 -0.188 0.000 1.166 624 Y CA 1.299 59.260 58.100 -0.231 0.000 1.163 624 Y CB -0.541 37.608 38.460 -0.520 0.000 0.974 624 Y HN 0.154 nan 8.280 nan 0.000 0.511 625 L N -0.960 120.120 121.223 -0.238 0.000 2.395 625 L HA -0.068 4.281 4.340 0.016 0.000 0.218 625 L C 1.917 178.729 176.870 -0.098 0.000 1.130 625 L CA 1.090 55.747 54.840 -0.306 0.000 0.826 625 L CB -0.265 41.592 42.059 -0.335 0.000 0.941 625 L HN 0.143 nan 8.230 nan 0.000 0.451 626 S N -1.066 114.646 115.700 0.020 0.000 2.539 626 S HA -0.038 4.441 4.470 0.016 0.000 0.226 626 S C 1.651 176.359 174.600 0.179 0.000 1.054 626 S CA 0.026 58.323 58.200 0.163 0.000 0.910 626 S CB 0.281 63.626 63.200 0.242 0.000 0.818 626 S HN 0.485 nan 8.310 nan 0.000 0.490 627 E N 2.054 122.311 120.200 0.094 0.000 2.171 627 E HA -0.130 4.230 4.350 0.016 0.000 0.197 627 E C 1.701 178.184 176.600 -0.196 0.000 0.997 627 E CA 1.405 57.675 56.400 -0.217 0.000 0.810 627 E CB -0.559 28.964 29.700 -0.295 0.000 0.738 627 E HN 0.453 nan 8.360 nan 0.000 0.467 628 G N 0.782 109.491 108.800 -0.152 0.000 2.985 628 G HA2 -0.013 3.956 3.960 0.016 0.000 0.209 628 G HA3 -0.013 3.956 3.960 0.016 0.000 0.209 628 G C 0.463 175.313 174.900 -0.082 0.000 1.165 628 G CA 0.160 45.178 45.100 -0.136 0.000 0.776 628 G HN 0.247 nan 8.290 nan 0.000 0.541 632 E N 0.530 120.665 120.200 -0.109 0.000 2.442 632 E HA 0.219 4.578 4.350 0.016 0.000 0.260 632 E C -0.097 176.381 176.600 -0.203 0.000 1.148 632 E CA 0.241 56.572 56.400 -0.115 0.000 0.976 632 E CB 0.676 30.315 29.700 -0.101 0.000 0.967 632 E HN 0.421 nan 8.360 nan 0.000 0.454 633 D N -0.524 119.813 120.400 -0.106 0.000 2.340 633 D HA 0.177 4.826 4.640 0.016 0.000 0.251 633 D C -0.392 175.893 176.300 -0.025 0.000 1.080 633 D CA -0.614 53.356 54.000 -0.049 0.000 0.971 633 D CB 0.376 41.239 40.800 0.106 0.000 1.137 633 D HN 0.556 nan 8.370 nan 0.000 0.475 634 W N 1.091 122.484 121.300 0.154 0.000 2.126 634 W HA 0.179 4.849 4.660 0.015 0.000 0.346 634 W C 0.316 176.980 176.519 0.242 0.000 1.279 634 W CA -0.348 57.135 57.345 0.229 0.000 1.259 634 W CB 0.439 30.101 29.460 0.336 0.000 1.133 634 W HN 0.221 nan 8.180 nan 0.000 0.592 635 N N 2.251 121.179 118.700 0.379 0.000 2.372 635 N HA 0.235 4.984 4.740 0.016 0.000 0.285 635 N C -0.564 174.861 175.510 -0.141 0.000 1.008 635 N CA -0.674 52.464 53.050 0.146 0.000 0.880 635 N CB 2.186 40.719 38.487 0.078 0.000 1.239 635 N HN 0.347 nan 8.380 nan 0.000 0.484 636 I N 4.114 124.453 120.570 -0.385 0.000 2.828 636 I HA -0.013 4.166 4.170 0.016 0.000 0.292 636 I C -1.641 174.221 176.117 -0.425 0.000 1.206 636 I CA -0.665 60.106 61.300 -0.882 0.000 1.420 636 I CB 0.562 38.321 38.000 -0.403 0.000 1.368 636 I HN 0.352 nan 8.210 nan 0.000 0.556 637 P HA 0.119 nan 4.420 nan 0.000 0.278 637 P C -0.903 176.359 177.300 -0.064 0.000 1.266 637 P CA -0.534 62.484 63.100 -0.136 0.000 0.807 637 P CB 0.549 32.212 31.700 -0.062 0.000 1.094 638 E N -0.686 119.508 120.200 -0.011 0.000 2.414 638 E HA 0.253 4.612 4.350 0.016 0.000 0.263 638 E C 0.894 177.516 176.600 0.037 0.000 1.000 638 E CA 0.906 57.318 56.400 0.019 0.000 0.914 638 E CB -0.476 29.238 29.700 0.025 0.000 0.948 638 E HN 0.781 nan 8.360 nan 0.000 0.444 639 G N 3.464 112.301 108.800 0.062 0.000 2.195 639 G HA2 -0.211 3.759 3.960 0.016 0.000 0.224 639 G HA3 -0.211 3.759 3.960 0.016 0.000 0.224 639 G C -0.131 174.836 174.900 0.112 0.000 0.990 639 G CA 0.051 45.201 45.100 0.084 0.000 0.639 639 G HN 0.439 nan 8.290 nan 0.000 0.514 640 L N -0.035 121.249 121.223 0.102 0.000 2.354 640 L HA 0.807 5.156 4.340 0.016 0.000 0.264 640 L C -0.201 176.781 176.870 0.187 0.000 1.008 640 L CA -1.698 53.210 54.840 0.113 0.000 0.819 640 L CB 2.061 44.157 42.059 0.061 0.000 1.339 640 L HN 0.334 nan 8.230 nan 0.000 0.420 641 Y N -0.285 120.104 120.300 0.148 0.000 2.553 641 Y HA 0.716 5.276 4.550 0.016 0.000 0.347 641 Y C -0.888 175.152 175.900 0.233 0.000 1.019 641 Y CA -1.308 56.873 58.100 0.135 0.000 1.032 641 Y CB 1.395 39.905 38.460 0.083 0.000 1.284 641 Y HN 0.517 nan 8.280 nan 0.000 0.466 642 R N 2.652 123.357 120.500 0.343 0.000 2.474 642 R HA 0.439 4.788 4.340 0.016 0.000 0.295 642 R C -1.345 175.174 176.300 0.366 0.000 0.980 642 R CA -0.600 55.683 56.100 0.305 0.000 0.934 642 R CB 0.894 31.329 30.300 0.226 0.000 1.101 642 R HN 0.891 nan 8.270 nan 0.000 0.469 643 N N 2.938 121.883 118.700 0.409 0.000 2.716 643 N HA 0.224 4.973 4.740 0.016 0.000 0.253 643 N C 0.009 175.719 175.510 0.334 0.000 1.170 643 N CA 0.813 54.083 53.050 0.367 0.000 0.807 643 N CB 1.225 39.939 38.487 0.379 0.000 1.183 643 N HN 0.966 nan 8.380 nan 0.000 0.524 644 G N 2.507 111.427 108.800 0.200 0.000 2.557 644 G HA2 -0.427 3.542 3.960 0.016 0.000 0.292 644 G HA3 -0.427 3.542 3.960 0.016 0.000 0.292 644 G C 0.631 175.549 174.900 0.030 0.000 1.162 644 G CA 0.889 46.062 45.100 0.121 0.000 0.964 644 G HN 0.722 nan 8.290 nan 0.000 0.541 645 E N 0.009 120.131 120.200 -0.130 0.000 2.474 645 E HA 0.601 4.960 4.350 0.016 0.000 0.194 645 E C 0.788 177.047 176.600 -0.569 0.000 1.041 645 E CA 0.860 57.016 56.400 -0.407 0.000 0.874 645 E CB -0.004 29.309 29.700 -0.645 0.000 0.914 645 E HN 0.612 nan 8.360 nan 0.000 0.498 646 F N -1.204 118.754 119.950 0.013 0.000 2.541 646 F HA 0.657 5.193 4.527 0.015 0.000 0.331 646 F C 0.091 175.835 175.800 -0.094 0.000 1.057 646 F CA -1.420 56.505 58.000 -0.126 0.000 0.975 646 F CB 2.398 41.235 39.000 -0.273 0.000 1.246 646 F HN -0.136 nan 8.300 nan 0.000 0.484 647 V N 2.025 121.868 119.914 -0.118 0.000 2.656 647 V HA 0.510 4.639 4.120 0.016 0.000 0.307 647 V C -1.012 174.841 176.094 -0.401 0.000 1.051 647 V CA -0.861 61.393 62.300 -0.076 0.000 0.893 647 V CB 1.737 33.591 31.823 0.052 0.000 0.999 647 V HN 0.487 nan 8.190 nan 0.000 0.426 648 F N 1.560 121.283 119.950 -0.378 0.000 2.577 648 F HA 0.612 5.149 4.527 0.016 0.000 0.318 648 F C 0.304 175.905 175.800 -0.333 0.000 1.065 648 F CA -1.319 56.429 58.000 -0.419 0.000 0.929 648 F CB 1.568 40.164 39.000 -0.674 0.000 1.237 648 F HN 0.247 nan 8.300 nan 0.000 0.468 649 K N 0.901 121.349 120.400 0.080 0.000 2.237 649 K HA 0.218 4.548 4.320 0.016 0.000 0.270 649 K C 0.547 177.282 176.600 0.226 0.000 1.015 649 K CA -0.258 56.101 56.287 0.120 0.000 0.949 649 K CB 0.815 33.382 32.500 0.112 0.000 0.976 649 K HN 0.659 nan 8.250 nan 0.000 0.472 650 N N 0.234 119.090 118.700 0.259 0.000 2.043 650 N HA -0.125 4.625 4.740 0.016 0.000 0.193 650 N C 0.694 176.334 175.510 0.216 0.000 1.037 650 N CA 1.064 54.299 53.050 0.309 0.000 0.851 650 N CB 0.087 38.691 38.487 0.195 0.000 1.027 650 N HN 0.707 nan 8.380 nan 0.000 0.422 651 G N 0.000 108.891 108.800 0.152 0.000 5.446 651 G HA2 0.000 3.969 3.960 0.016 0.000 0.244 651 G HA3 0.000 3.969 3.960 0.016 0.000 0.244 651 G CA 0.000 nan 45.100 nan 0.000 0.502 651 G HN 0.000 nan 8.290 nan 0.000 0.925