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 1vle_1_R DATA FIRST_RESID 1 DATA SEQUENCE MEQYYMVIDV AKCQDCNNCF MGCMDEHELN EWPGYTASMQ RGHRWMNIER DATA SEQUENCE RERGTYPRND INYRPTPCMH CENAPCVAKG NGAVYQREDG IVLIDPEKAK DATA SEQUENCE GKKELLDTCP YGVMYWNEEE NVAQKCTMCA HLLDDESWAP KMPRCAHNCG DATA SEQUENCE SFVYEFLKTT PEAMAKKVEE EGLEVIKPEL GTKPRVYYKN LYRFEKNYVT DATA SEQUENCE AGILVQGDCF EGAKVVLKSG GKEVASAETN FFGEFKFDAL DNGEYTVEID DATA SEQUENCE ADGKSYSDTV VIDDKSVDLG FIKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 E N 2.067 122.229 120.200 -0.063 0.000 2.343 2 E HA 0.390 4.730 4.350 -0.017 0.000 0.269 2 E C -0.895 175.605 176.600 -0.168 0.000 1.047 2 E CA -0.002 56.343 56.400 -0.090 0.000 0.874 2 E CB 1.185 30.812 29.700 -0.122 0.000 1.033 2 E HN 0.580 nan 8.360 nan 0.000 0.409 3 Q N 1.559 121.274 119.800 -0.142 0.000 2.399 3 Q HA 0.324 4.654 4.340 -0.017 0.000 0.276 3 Q C -1.308 174.436 176.000 -0.428 0.000 1.098 3 Q CA -0.831 54.794 55.803 -0.296 0.000 0.827 3 Q CB 1.792 30.362 28.738 -0.281 0.000 1.386 3 Q HN 0.515 nan 8.270 nan 0.000 0.443 4 Y N 0.415 120.485 120.300 -0.383 0.000 2.301 4 Y HA 0.380 4.919 4.550 -0.017 0.000 0.325 4 Y C -0.652 174.874 175.900 -0.624 0.000 1.203 4 Y CA -0.016 57.830 58.100 -0.422 0.000 1.255 4 Y CB 0.790 39.069 38.460 -0.302 0.000 1.232 4 Y HN 0.469 nan 8.280 nan 0.000 0.501 5 Y N 1.828 122.073 120.300 -0.092 0.000 2.571 5 Y HA 0.504 5.043 4.550 -0.017 0.000 0.341 5 Y C -0.528 175.369 175.900 -0.004 0.000 1.076 5 Y CA -1.316 56.793 58.100 0.015 0.000 1.029 5 Y CB 2.135 40.628 38.460 0.055 0.000 1.308 5 Y HN 0.458 nan 8.280 nan 0.000 0.461 6 M N 2.530 122.308 119.600 0.298 0.000 2.327 6 M HA 0.779 5.249 4.480 -0.017 0.000 0.298 6 M C -2.306 174.128 176.300 0.224 0.000 1.065 6 M CA -0.770 54.706 55.300 0.293 0.000 0.916 6 M CB 1.548 34.346 32.600 0.329 0.000 1.630 6 M HN 0.470 nan 8.290 nan 0.000 0.442 7 V N 6.128 126.153 119.914 0.185 0.000 2.448 7 V HA 0.540 4.650 4.120 -0.017 0.000 0.295 7 V C -0.500 175.607 176.094 0.021 0.000 1.025 7 V CA -0.533 61.822 62.300 0.092 0.000 0.859 7 V CB 1.751 33.624 31.823 0.083 0.000 0.988 7 V HN 0.782 nan 8.190 nan 0.000 0.431 8 I N 3.485 123.983 120.570 -0.120 0.000 2.362 8 I HA 0.365 4.525 4.170 -0.017 0.000 0.289 8 I C -0.514 175.590 176.117 -0.022 0.000 0.994 8 I CA -0.386 60.813 61.300 -0.169 0.000 1.158 8 I CB 1.827 39.664 38.000 -0.272 0.000 1.315 8 I HN 0.516 nan 8.210 nan 0.000 0.451 9 D N 6.349 126.732 120.400 -0.028 0.000 2.441 9 D HA 0.144 4.774 4.640 -0.017 0.000 0.221 9 D C 1.026 177.347 176.300 0.034 0.000 1.156 9 D CA -0.169 53.851 54.000 0.034 0.000 0.896 9 D CB 1.458 42.283 40.800 0.043 0.000 1.028 9 D HN 0.258 nan 8.370 nan 0.000 0.509 10 V N 4.210 124.162 119.914 0.063 0.000 2.282 10 V HA -0.313 3.797 4.120 -0.017 0.000 0.249 10 V C 2.507 178.614 176.094 0.022 0.000 1.057 10 V CA 2.272 64.594 62.300 0.036 0.000 1.032 10 V CB -0.797 31.025 31.823 -0.002 0.000 0.645 10 V HN 0.698 nan 8.190 nan 0.000 0.447 11 A N -0.928 121.890 122.820 -0.003 0.000 2.186 11 A HA -0.214 4.096 4.320 -0.017 0.000 0.219 11 A C 2.134 179.747 177.584 0.048 0.000 1.159 11 A CA 1.745 53.784 52.037 0.004 0.000 0.680 11 A CB -0.386 18.619 19.000 0.009 0.000 0.787 11 A HN 0.627 nan 8.150 nan 0.000 0.467 12 K N -1.920 118.516 120.400 0.061 0.000 2.358 12 K HA 0.151 4.461 4.320 -0.017 0.000 0.200 12 K C -0.129 176.527 176.600 0.095 0.000 1.030 12 K CA -0.307 56.031 56.287 0.084 0.000 1.097 12 K CB 0.207 32.764 32.500 0.095 0.000 0.862 12 K HN 0.373 nan 8.250 nan 0.000 0.534 13 C N 2.672 122.039 119.300 0.111 0.000 2.637 13 C HA 0.063 4.512 4.460 -0.017 0.000 0.418 13 C C 1.423 176.559 174.990 0.243 0.000 1.319 13 C CA 0.002 59.108 59.018 0.147 0.000 1.949 13 C CB 0.001 27.865 27.740 0.208 0.000 2.639 13 C HN 0.568 nan 8.230 nan 0.000 0.594 14 Q N 1.556 121.421 119.800 0.109 0.000 2.149 14 Q HA 0.210 4.540 4.340 -0.017 0.000 0.221 14 Q C 0.166 176.040 176.000 -0.210 0.000 0.807 14 Q CA 0.128 55.984 55.803 0.088 0.000 1.000 14 Q CB 0.110 28.893 28.738 0.075 0.000 1.157 14 Q HN 0.732 nan 8.270 nan 0.000 0.487 15 D N 0.243 120.404 120.400 -0.399 0.000 2.800 15 D HA -0.197 4.433 4.640 -0.017 0.000 0.232 15 D C 0.568 176.730 176.300 -0.230 0.000 1.137 15 D CA 1.013 54.691 54.000 -0.536 0.000 0.718 15 D CB -1.411 38.667 40.800 -1.203 0.000 1.084 15 D HN 0.677 nan 8.370 nan 0.000 0.432 16 C N -1.471 117.766 119.300 -0.106 0.000 2.456 16 C HA 0.174 4.624 4.460 -0.017 0.000 0.279 16 C C 1.454 176.438 174.990 -0.011 0.000 1.427 16 C CA 0.358 59.350 59.018 -0.044 0.000 1.778 16 C CB -0.785 26.945 27.740 -0.018 0.000 1.842 16 C HN 0.627 nan 8.230 nan 0.000 0.531 17 N N 1.122 119.827 118.700 0.008 0.000 2.818 17 N HA -0.169 4.561 4.740 -0.017 0.000 0.250 17 N C -0.049 175.514 175.510 0.089 0.000 1.108 17 N CA 0.809 53.912 53.050 0.088 0.000 0.745 17 N CB -1.479 37.089 38.487 0.135 0.000 1.104 17 N HN 0.626 nan 8.380 nan 0.000 0.557 18 N N 0.493 119.224 118.700 0.052 0.000 2.223 18 N HA -0.034 4.696 4.740 -0.017 0.000 0.185 18 N C 1.795 177.329 175.510 0.041 0.000 1.016 18 N CA 1.463 54.528 53.050 0.025 0.000 0.863 18 N CB -0.293 38.196 38.487 0.003 0.000 0.983 18 N HN 0.495 nan 8.380 nan 0.000 0.429 19 C N 0.330 119.691 119.300 0.101 0.000 2.504 19 C HA -0.098 4.352 4.460 -0.017 0.000 0.285 19 C C 2.338 177.408 174.990 0.134 0.000 1.225 19 C CA 0.030 59.112 59.018 0.108 0.000 1.755 19 C CB -1.603 26.257 27.740 0.201 0.000 2.065 19 C HN 0.359 nan 8.230 nan 0.000 0.452 20 F N 1.678 121.632 119.950 0.007 0.000 2.045 20 F HA -0.273 4.244 4.527 -0.018 0.000 0.297 20 F C 2.390 178.161 175.800 -0.048 0.000 1.114 20 F CA 2.318 60.308 58.000 -0.016 0.000 1.207 20 F CB -0.927 38.063 39.000 -0.017 0.000 0.964 20 F HN 0.112 nan 8.300 nan 0.000 0.486 21 M N 0.636 120.143 119.600 -0.154 0.000 2.267 21 M HA -0.020 4.450 4.480 -0.017 0.000 0.263 21 M C 2.295 178.481 176.300 -0.190 0.000 1.063 21 M CA 1.594 56.728 55.300 -0.277 0.000 1.090 21 M CB -1.298 31.210 32.600 -0.153 0.000 1.392 21 M HN 0.237 nan 8.290 nan 0.000 0.422 22 G N -1.319 107.423 108.800 -0.097 0.000 2.404 22 G HA2 -0.197 3.753 3.960 -0.017 0.000 0.215 22 G HA3 -0.197 3.753 3.960 -0.017 0.000 0.215 22 G C 1.628 176.461 174.900 -0.112 0.000 1.174 22 G CA 0.927 45.975 45.100 -0.086 0.000 0.780 22 G HN 0.508 nan 8.290 nan 0.000 0.537 23 C N 0.585 119.851 119.300 -0.057 0.000 2.418 23 C HA -0.054 4.396 4.460 -0.017 0.000 0.280 23 C C 3.046 177.953 174.990 -0.139 0.000 1.223 23 C CA 1.257 60.276 59.018 0.003 0.000 1.736 23 C CB -0.829 26.963 27.740 0.086 0.000 2.056 23 C HN 0.462 nan 8.230 nan 0.000 0.459 24 M N 0.358 119.805 119.600 -0.255 0.000 2.147 24 M HA -0.256 4.214 4.480 -0.017 0.000 0.253 24 M C 1.803 177.960 176.300 -0.237 0.000 1.075 24 M CA 2.502 57.611 55.300 -0.319 0.000 1.085 24 M CB -1.290 31.035 32.600 -0.458 0.000 1.305 24 M HN 0.490 nan 8.290 nan 0.000 0.409 25 D N -0.022 120.251 120.400 -0.212 0.000 2.123 25 D HA -0.208 4.422 4.640 -0.017 0.000 0.196 25 D C 1.823 178.026 176.300 -0.163 0.000 0.992 25 D CA 1.622 55.523 54.000 -0.166 0.000 0.833 25 D CB 0.028 40.747 40.800 -0.135 0.000 0.954 25 D HN 0.308 nan 8.370 nan 0.000 0.455 26 E N -1.287 118.774 120.200 -0.232 0.000 2.158 26 E HA -0.090 4.249 4.350 -0.017 0.000 0.191 26 E C 1.468 177.894 176.600 -0.291 0.000 0.982 26 E CA 1.192 57.404 56.400 -0.312 0.000 0.823 26 E CB 0.048 29.405 29.700 -0.571 0.000 0.766 26 E HN 0.489 nan 8.360 nan 0.000 0.468 27 H N -1.346 117.720 119.070 -0.007 0.000 2.855 27 H HA 0.164 4.709 4.556 -0.017 0.000 0.259 27 H C 1.507 176.730 175.328 -0.175 0.000 0.972 27 H CA 0.398 56.423 56.048 -0.039 0.000 1.213 27 H CB 0.346 29.988 29.762 -0.199 0.000 1.451 27 H HN 0.135 nan 8.280 nan 0.000 0.484 28 E N 1.593 121.711 120.200 -0.137 0.000 2.077 28 E HA -0.076 4.264 4.350 -0.017 0.000 0.193 28 E C 1.667 178.178 176.600 -0.148 0.000 0.989 28 E CA 0.659 56.954 56.400 -0.175 0.000 0.800 28 E CB 0.110 29.685 29.700 -0.209 0.000 0.746 28 E HN 0.348 nan 8.360 nan 0.000 0.452 29 L N 0.869 122.003 121.223 -0.148 0.000 2.640 29 L HA 0.129 4.459 4.340 -0.017 0.000 0.230 29 L C -0.041 176.707 176.870 -0.202 0.000 1.123 29 L CA -0.035 54.713 54.840 -0.153 0.000 0.900 29 L CB 0.218 42.196 42.059 -0.135 0.000 1.146 29 L HN -0.067 nan 8.230 nan 0.000 0.484 30 N N 0.444 118.995 118.700 -0.249 0.000 2.335 30 N HA 0.357 5.087 4.740 -0.017 0.000 0.304 30 N C -0.922 174.241 175.510 -0.578 0.000 1.135 30 N CA -0.378 52.380 53.050 -0.488 0.000 0.817 30 N CB 1.840 39.949 38.487 -0.629 0.000 1.294 30 N HN 0.004 nan 8.380 nan 0.000 0.497 31 E N 0.399 120.144 120.200 -0.758 0.000 2.210 31 E HA 0.322 4.662 4.350 -0.017 0.000 0.266 31 E C -1.023 175.158 176.600 -0.698 0.000 0.883 31 E CA -0.486 55.603 56.400 -0.518 0.000 0.761 31 E CB 1.661 31.198 29.700 -0.271 0.000 1.156 31 E HN 0.416 nan 8.360 nan 0.000 0.412 32 W N 4.386 125.679 121.300 -0.012 0.000 2.394 32 W HA 0.322 4.972 4.660 -0.017 0.000 0.312 32 W C -2.286 174.312 176.519 0.131 0.000 0.981 32 W CA -2.192 55.152 57.345 -0.001 0.000 1.519 32 W CB 0.844 30.185 29.460 -0.198 0.000 1.304 32 W HN 0.312 nan 8.180 nan 0.000 0.412 33 P HA -0.006 nan 4.420 nan 0.000 0.261 33 P C 1.060 178.492 177.300 0.221 0.000 1.173 33 P CA 1.902 65.116 63.100 0.189 0.000 0.760 33 P CB 0.675 32.452 31.700 0.129 0.000 0.783 34 G N 1.623 110.475 108.800 0.087 0.000 2.253 34 G HA2 -0.349 3.601 3.960 -0.017 0.000 0.251 34 G HA3 -0.349 3.601 3.960 -0.017 0.000 0.251 34 G C 0.589 175.363 174.900 -0.211 0.000 0.998 34 G CA 0.183 45.227 45.100 -0.093 0.000 0.621 34 G HN 0.507 nan 8.290 nan 0.000 0.524 35 Y N -0.195 120.189 120.300 0.140 0.000 2.576 35 Y HA 0.568 5.108 4.550 -0.017 0.000 0.282 35 Y C 1.455 177.408 175.900 0.089 0.000 1.139 35 Y CA 1.059 59.232 58.100 0.122 0.000 1.265 35 Y CB 0.809 39.343 38.460 0.122 0.000 1.376 35 Y HN 0.464 nan 8.280 nan 0.000 0.511 36 T N -0.620 114.118 114.554 0.307 0.000 2.907 36 T HA 0.650 4.990 4.350 -0.017 0.000 0.344 36 T C -1.490 173.330 174.700 0.200 0.000 1.675 36 T CA -0.355 61.867 62.100 0.203 0.000 1.076 36 T CB 0.512 69.488 68.868 0.181 0.000 1.483 36 T HN 0.299 nan 8.240 nan 0.000 0.487 37 A N 2.084 124.984 122.820 0.133 0.000 2.259 37 A HA 0.776 5.086 4.320 -0.017 0.000 0.278 37 A C 0.800 178.451 177.584 0.111 0.000 1.107 37 A CA 0.089 52.169 52.037 0.073 0.000 0.828 37 A CB -0.002 19.014 19.000 0.027 0.000 1.111 37 A HN 1.738 nan 8.150 nan 0.000 0.498 38 S N 0.506 116.216 115.700 0.016 0.000 2.560 38 S HA 0.269 4.729 4.470 -0.017 0.000 0.284 38 S C 0.345 174.966 174.600 0.035 0.000 1.327 38 S CA -0.203 57.997 58.200 0.000 0.000 1.055 38 S CB -0.054 63.094 63.200 -0.087 0.000 0.868 38 S HN 0.825 nan 8.310 nan 0.000 0.506 39 M N 2.206 121.794 119.600 -0.020 0.000 2.243 39 M HA 0.118 4.587 4.480 -0.017 0.000 0.341 39 M C 0.147 176.316 176.300 -0.218 0.000 1.130 39 M CA -0.112 55.107 55.300 -0.135 0.000 1.162 39 M CB 0.609 32.833 32.600 -0.627 0.000 1.497 39 M HN 0.932 nan 8.290 nan 0.000 0.456 40 Q N 3.688 123.283 119.800 -0.341 0.000 2.267 40 Q HA 0.267 4.597 4.340 -0.017 0.000 0.255 40 Q C -0.940 174.776 176.000 -0.472 0.000 0.923 40 Q CA -0.497 55.007 55.803 -0.499 0.000 0.925 40 Q CB 0.918 29.160 28.738 -0.825 0.000 1.195 40 Q HN 0.712 nan 8.270 nan 0.000 0.417 41 R N 2.100 122.433 120.500 -0.278 0.000 2.484 41 R HA 0.132 4.462 4.340 -0.017 0.000 0.293 41 R C 0.805 177.035 176.300 -0.117 0.000 1.023 41 R CA 1.358 57.349 56.100 -0.181 0.000 1.037 41 R CB 0.226 30.451 30.300 -0.125 0.000 0.951 41 R HN 1.055 nan 8.270 nan 0.000 0.418 42 G N 1.401 110.182 108.800 -0.032 0.000 2.307 42 G HA2 -0.235 3.715 3.960 -0.017 0.000 0.210 42 G HA3 -0.235 3.715 3.960 -0.017 0.000 0.210 42 G C 0.074 175.047 174.900 0.122 0.000 1.005 42 G CA -0.482 44.662 45.100 0.074 0.000 0.634 42 G HN 0.724 nan 8.290 nan 0.000 0.496 43 H N 0.592 119.600 119.070 -0.103 0.000 2.822 43 H HA 0.487 5.033 4.556 -0.017 0.000 0.373 43 H C 0.606 175.646 175.328 -0.481 0.000 1.223 43 H CA 0.061 55.867 56.048 -0.403 0.000 1.436 43 H CB 0.425 30.040 29.762 -0.247 0.000 1.439 43 H HN 0.163 nan 8.280 nan 0.000 0.618 44 R N 2.203 122.154 120.500 -0.915 0.000 2.681 44 R HA -0.006 4.324 4.340 -0.017 0.000 0.277 44 R C -0.034 176.241 176.300 -0.041 0.000 1.563 44 R CA -0.367 55.498 56.100 -0.392 0.000 1.673 44 R CB 0.293 30.414 30.300 -0.297 0.000 1.258 44 R HN 0.669 nan 8.270 nan 0.000 0.650 45 W N 0.715 121.946 121.300 -0.114 0.000 2.325 45 W HA -0.151 4.499 4.660 -0.017 0.000 0.299 45 W C 0.962 177.540 176.519 0.099 0.000 1.215 45 W CA 0.688 58.072 57.345 0.065 0.000 1.244 45 W CB -0.130 29.369 29.460 0.065 0.000 1.140 45 W HN 0.222 nan 8.180 nan 0.000 0.523 46 M N 1.624 121.411 119.600 0.311 0.000 2.055 46 M HA 0.244 4.714 4.480 -0.017 0.000 0.346 46 M C -0.902 175.419 176.300 0.035 0.000 1.074 46 M CA -0.345 55.080 55.300 0.208 0.000 1.009 46 M CB 0.303 33.053 32.600 0.249 0.000 1.423 46 M HN -0.235 nan 8.290 nan 0.000 0.410 47 N N 5.778 124.512 118.700 0.056 0.000 2.469 47 N HA 0.361 5.091 4.740 -0.017 0.000 0.253 47 N C -1.536 173.962 175.510 -0.020 0.000 0.970 47 N CA -0.252 52.783 53.050 -0.026 0.000 0.940 47 N CB 0.631 39.170 38.487 0.088 0.000 1.128 47 N HN 0.822 nan 8.380 nan 0.000 0.503 48 I N 3.133 123.653 120.570 -0.083 0.000 2.281 48 I HA 0.118 4.278 4.170 -0.017 0.000 0.293 48 I C 0.564 176.690 176.117 0.016 0.000 1.085 48 I CA -0.523 60.760 61.300 -0.028 0.000 1.257 48 I CB 0.486 38.458 38.000 -0.048 0.000 1.430 48 I HN 0.186 nan 8.210 nan 0.000 0.489 49 E N 7.167 127.379 120.200 0.021 0.000 2.354 49 E HA 0.322 4.662 4.350 -0.017 0.000 0.269 49 E C -0.299 176.496 176.600 0.325 0.000 1.036 49 E CA -0.225 56.250 56.400 0.126 0.000 0.876 49 E CB 1.098 30.834 29.700 0.061 0.000 1.009 49 E HN 0.471 nan 8.360 nan 0.000 0.416 50 R N 2.091 122.821 120.500 0.383 0.000 2.534 50 R HA 0.517 4.847 4.340 -0.017 0.000 0.301 50 R C 0.110 176.556 176.300 0.243 0.000 0.961 50 R CA -0.688 55.669 56.100 0.428 0.000 0.871 50 R CB 2.278 32.806 30.300 0.380 0.000 1.170 50 R HN 0.277 nan 8.270 nan 0.000 0.446 51 R N 2.338 122.881 120.500 0.071 0.000 2.510 51 R HA 0.178 4.508 4.340 -0.017 0.000 0.294 51 R C -1.058 175.129 176.300 -0.190 0.000 1.056 51 R CA -0.378 55.618 56.100 -0.173 0.000 0.918 51 R CB 1.622 31.548 30.300 -0.624 0.000 1.187 51 R HN 0.678 nan 8.270 nan 0.000 0.437 52 E N 3.457 123.583 120.200 -0.122 0.000 2.313 52 E HA 0.328 4.668 4.350 -0.017 0.000 0.272 52 E C -0.512 176.026 176.600 -0.103 0.000 1.038 52 E CA -0.517 55.827 56.400 -0.093 0.000 0.863 52 E CB 1.594 31.268 29.700 -0.042 0.000 1.060 52 E HN 0.369 nan 8.360 nan 0.000 0.402 53 R N 0.752 121.213 120.500 -0.066 0.000 2.750 53 R HA 0.585 4.915 4.340 -0.017 0.000 0.281 53 R C -0.000 176.262 176.300 -0.064 0.000 0.972 53 R CA -0.414 55.634 56.100 -0.088 0.000 0.912 53 R CB 2.011 32.278 30.300 -0.055 0.000 1.187 53 R HN 0.788 nan 8.270 nan 0.000 0.464 54 G N 0.837 109.531 108.800 -0.176 0.000 2.750 54 G HA2 -0.267 3.683 3.960 -0.017 0.000 0.228 54 G HA3 -0.267 3.683 3.960 -0.017 0.000 0.228 54 G C -0.540 174.327 174.900 -0.055 0.000 1.367 54 G CA -0.191 44.823 45.100 -0.144 0.000 0.871 54 G HN 0.790 nan 8.290 nan 0.000 0.560 55 T N -2.895 111.636 114.554 -0.037 0.000 2.893 55 T HA 0.581 4.920 4.350 -0.017 0.000 0.291 55 T C -0.182 174.527 174.700 0.015 0.000 1.028 55 T CA -0.059 62.042 62.100 0.002 0.000 0.995 55 T CB 2.063 70.927 68.868 -0.006 0.000 1.051 55 T HN 1.666 nan 8.240 nan 0.000 0.470 56 Y N 4.199 124.472 120.300 -0.045 0.000 2.805 56 Y HA 0.255 4.795 4.550 -0.017 0.000 0.337 56 Y C -1.356 174.504 175.900 -0.068 0.000 1.252 56 Y CA -0.940 57.130 58.100 -0.051 0.000 1.515 56 Y CB 0.740 39.178 38.460 -0.037 0.000 1.305 56 Y HN 0.519 nan 8.280 nan 0.000 0.600 57 P HA 0.154 nan 4.420 nan 0.000 0.268 57 P C -0.441 176.560 177.300 -0.500 0.000 1.329 57 P CA 0.426 62.840 63.100 -1.143 0.000 0.899 57 P CB 0.409 31.239 31.700 -1.451 0.000 1.378 58 R N 1.121 121.421 120.500 -0.333 0.000 2.935 58 R HA 0.204 4.534 4.340 -0.017 0.000 0.354 58 R C 0.146 176.403 176.300 -0.071 0.000 1.206 58 R CA -0.274 55.685 56.100 -0.235 0.000 1.082 58 R CB -0.150 29.992 30.300 -0.263 0.000 1.431 58 R HN 0.386 nan 8.270 nan 0.000 0.582 59 N N 0.103 118.773 118.700 -0.049 0.000 2.447 59 N HA 0.296 5.026 4.740 -0.017 0.000 0.271 59 N C -0.560 174.966 175.510 0.028 0.000 1.226 59 N CA -0.672 52.404 53.050 0.044 0.000 0.980 59 N CB 0.827 39.335 38.487 0.035 0.000 1.206 59 N HN -0.022 nan 8.380 nan 0.000 0.558 60 D N -1.459 118.974 120.400 0.056 0.000 2.768 60 D HA 0.479 5.108 4.640 -0.017 0.000 0.327 60 D C -1.341 174.942 176.300 -0.028 0.000 1.302 60 D CA -0.656 53.344 54.000 -0.001 0.000 0.897 60 D CB 0.887 41.666 40.800 -0.035 0.000 1.420 60 D HN 0.653 nan 8.370 nan 0.000 0.494 61 I N -0.486 120.029 120.570 -0.092 0.000 2.841 61 I HA 0.467 4.627 4.170 -0.017 0.000 0.298 61 I C -1.925 173.982 176.117 -0.349 0.000 1.304 61 I CA -0.552 60.625 61.300 -0.206 0.000 1.019 61 I CB 1.845 39.722 38.000 -0.205 0.000 1.282 61 I HN 0.418 nan 8.210 nan 0.000 0.432 62 N N 4.639 123.072 118.700 -0.446 0.000 2.357 62 N HA 0.529 5.259 4.740 -0.017 0.000 0.284 62 N C -2.000 173.248 175.510 -0.437 0.000 1.236 62 N CA -0.410 52.400 53.050 -0.400 0.000 0.774 62 N CB 2.213 40.650 38.487 -0.083 0.000 1.534 62 N HN 0.409 nan 8.380 nan 0.000 0.478 63 Y N -0.355 120.052 120.300 0.178 0.000 2.570 63 Y HA 0.514 5.053 4.550 -0.018 0.000 0.345 63 Y C 0.285 176.115 175.900 -0.117 0.000 1.014 63 Y CA -0.974 57.193 58.100 0.111 0.000 1.063 63 Y CB 2.251 40.743 38.460 0.053 0.000 1.272 63 Y HN 0.193 nan 8.280 nan 0.000 0.477 64 R N 2.510 122.878 120.500 -0.220 0.000 2.487 64 R HA 0.421 4.751 4.340 -0.017 0.000 0.288 64 R C -3.242 172.951 176.300 -0.179 0.000 1.394 64 R CA -1.913 53.913 56.100 -0.457 0.000 1.155 64 R CB 1.113 30.639 30.300 -1.290 0.000 1.156 64 R HN 0.333 nan 8.270 nan 0.000 0.553 65 P HA 0.025 nan 4.420 nan 0.000 0.263 65 P C -1.063 176.340 177.300 0.171 0.000 1.195 65 P CA 0.459 63.616 63.100 0.095 0.000 0.762 65 P CB 0.938 32.706 31.700 0.114 0.000 0.799 66 T N 6.052 120.686 114.554 0.132 0.000 2.991 66 T HA 0.353 4.692 4.350 -0.017 0.000 0.347 66 T C -2.272 172.531 174.700 0.171 0.000 1.122 66 T CA -1.383 60.816 62.100 0.165 0.000 1.062 66 T CB 1.104 70.024 68.868 0.086 0.000 1.043 66 T HN 0.293 nan 8.240 nan 0.000 0.491 67 P HA 0.390 nan 4.420 nan 0.000 0.346 67 P C -0.030 177.349 177.300 0.131 0.000 1.306 67 P CA -0.661 62.550 63.100 0.185 0.000 0.778 67 P CB 0.888 32.707 31.700 0.197 0.000 1.710 68 C N 0.374 119.751 119.300 0.127 0.000 2.605 68 C HA 0.228 4.678 4.460 -0.017 0.000 0.404 68 C C 2.222 177.238 174.990 0.043 0.000 1.284 68 C CA -0.351 58.661 59.018 -0.009 0.000 2.199 68 C CB -1.167 26.433 27.740 -0.233 0.000 2.647 68 C HN 0.353 nan 8.230 nan 0.000 0.604 69 M N 2.043 121.550 119.600 -0.154 0.000 2.506 69 M HA 0.060 4.529 4.480 -0.017 0.000 0.260 69 M C 0.907 177.190 176.300 -0.028 0.000 1.104 69 M CA 0.804 55.995 55.300 -0.182 0.000 1.112 69 M CB -1.408 30.867 32.600 -0.542 0.000 1.401 69 M HN 0.919 nan 8.290 nan 0.000 0.473 70 H N -0.539 118.450 119.070 -0.134 0.000 2.594 70 H HA -0.147 4.399 4.556 -0.017 0.000 0.316 70 H C 0.446 175.717 175.328 -0.095 0.000 1.107 70 H CA 0.360 56.349 56.048 -0.100 0.000 1.133 70 H CB -2.269 27.447 29.762 -0.076 0.000 1.459 70 H HN 0.550 nan 8.280 nan 0.000 0.411 71 C N -1.373 117.901 119.300 -0.043 0.000 2.665 71 C HA 0.007 4.456 4.460 -0.017 0.000 0.416 71 C C 2.166 177.161 174.990 0.008 0.000 1.305 71 C CA -0.385 58.619 59.018 -0.025 0.000 1.903 71 C CB 0.705 28.434 27.740 -0.019 0.000 2.704 71 C HN 0.679 nan 8.230 nan 0.000 0.629 72 E N 0.708 120.923 120.200 0.025 0.000 2.153 72 E HA -0.172 4.168 4.350 -0.017 0.000 0.194 72 E C 0.961 177.583 176.600 0.037 0.000 0.988 72 E CA 1.032 57.454 56.400 0.037 0.000 0.811 72 E CB -0.052 29.686 29.700 0.062 0.000 0.746 72 E HN 0.800 nan 8.360 nan 0.000 0.466 73 N N 0.285 119.009 118.700 0.040 0.000 2.914 73 N HA 0.249 4.978 4.740 -0.017 0.000 0.304 73 N C -1.251 174.282 175.510 0.038 0.000 1.727 73 N CA -0.394 52.680 53.050 0.040 0.000 0.986 73 N CB 0.580 39.095 38.487 0.046 0.000 1.297 73 N HN -0.051 nan 8.380 nan 0.000 0.490 74 A N 2.077 124.912 122.820 0.025 0.000 2.484 74 A HA 0.231 4.541 4.320 -0.017 0.000 0.268 74 A C -1.488 176.107 177.584 0.019 0.000 1.114 74 A CA -0.952 51.095 52.037 0.017 0.000 0.780 74 A CB 0.351 19.341 19.000 -0.016 0.000 1.061 74 A HN 0.456 nan 8.150 nan 0.000 0.505 75 P HA -0.126 nan 4.420 nan 0.000 0.217 75 P C 1.335 178.640 177.300 0.008 0.000 1.150 75 P CA 1.604 64.715 63.100 0.019 0.000 0.832 75 P CB -0.130 31.584 31.700 0.023 0.000 0.787 76 C N -3.318 115.981 119.300 -0.001 0.000 2.500 76 C HA 0.122 4.572 4.460 -0.017 0.000 0.273 76 C C 2.444 177.431 174.990 -0.006 0.000 1.428 76 C CA -0.274 58.739 59.018 -0.009 0.000 1.766 76 C CB -1.696 26.029 27.740 -0.025 0.000 1.817 76 C HN 0.051 nan 8.230 nan 0.000 0.543 77 V N 1.684 121.597 119.914 -0.003 0.000 2.500 77 V HA 0.017 4.127 4.120 -0.017 0.000 0.243 77 V C 3.024 179.130 176.094 0.021 0.000 1.039 77 V CA 1.910 64.217 62.300 0.012 0.000 1.053 77 V CB -1.067 30.765 31.823 0.015 0.000 0.695 77 V HN 0.558 nan 8.190 nan 0.000 0.463 78 A N -0.062 122.768 122.820 0.016 0.000 1.908 78 A HA -0.199 4.111 4.320 -0.017 0.000 0.218 78 A C 1.978 179.571 177.584 0.014 0.000 1.181 78 A CA 1.726 53.773 52.037 0.017 0.000 0.627 78 A CB -0.256 18.753 19.000 0.015 0.000 0.818 78 A HN 0.538 nan 8.150 nan 0.000 0.445 79 K N -0.858 119.548 120.400 0.010 0.000 2.514 79 K HA 0.193 4.503 4.320 -0.017 0.000 0.207 79 K C 1.094 177.700 176.600 0.009 0.000 1.035 79 K CA 0.403 56.695 56.287 0.007 0.000 1.113 79 K CB 0.481 32.981 32.500 0.001 0.000 0.846 79 K HN 0.365 nan 8.250 nan 0.000 0.491 80 G N 1.188 109.997 108.800 0.015 0.000 3.042 80 G HA2 -0.139 3.811 3.960 -0.017 0.000 0.212 80 G HA3 -0.139 3.811 3.960 -0.017 0.000 0.212 80 G C 0.618 175.535 174.900 0.027 0.000 1.166 80 G CA -0.232 44.881 45.100 0.021 0.000 0.767 80 G HN 0.393 nan 8.290 nan 0.000 0.546 81 N N -0.236 118.478 118.700 0.023 0.000 2.708 81 N HA -0.229 4.501 4.740 -0.017 0.000 0.249 81 N C 1.464 176.991 175.510 0.028 0.000 1.097 81 N CA 1.547 54.610 53.050 0.022 0.000 0.710 81 N CB -1.282 37.216 38.487 0.019 0.000 1.032 81 N HN 1.029 nan 8.380 nan 0.000 0.551 82 G N -2.071 106.751 108.800 0.037 0.000 2.179 82 G HA2 -0.280 3.670 3.960 -0.017 0.000 0.260 82 G HA3 -0.280 3.670 3.960 -0.017 0.000 0.260 82 G C 0.941 175.877 174.900 0.060 0.000 0.977 82 G CA 1.077 46.203 45.100 0.043 0.000 0.641 82 G HN 1.077 nan 8.290 nan 0.000 0.533 83 A N -0.938 121.918 122.820 0.061 0.000 2.123 83 A HA 0.630 4.940 4.320 -0.017 0.000 0.214 83 A C 0.973 178.618 177.584 0.101 0.000 1.152 83 A CA 1.610 53.690 52.037 0.072 0.000 0.728 83 A CB 0.358 19.392 19.000 0.057 0.000 0.814 83 A HN 1.126 nan 8.150 nan 0.000 0.464 84 V N 0.289 120.264 119.914 0.102 0.000 2.638 84 V HA 0.533 4.643 4.120 -0.017 0.000 0.306 84 V C -0.784 175.400 176.094 0.151 0.000 1.052 84 V CA -0.852 61.497 62.300 0.083 0.000 0.885 84 V CB 1.270 33.089 31.823 -0.007 0.000 0.999 84 V HN 0.455 nan 8.190 nan 0.000 0.424 85 Y N 1.224 121.516 120.300 -0.013 0.000 2.633 85 Y HA 0.813 5.353 4.550 -0.017 0.000 0.339 85 Y C -0.480 175.423 175.900 0.006 0.000 1.045 85 Y CA -1.531 56.566 58.100 -0.004 0.000 1.098 85 Y CB 1.646 40.103 38.460 -0.005 0.000 1.296 85 Y HN 0.592 nan 8.280 nan 0.000 0.494 86 Q N 2.315 122.184 119.800 0.114 0.000 2.331 86 Q HA 0.485 4.815 4.340 -0.017 0.000 0.267 86 Q C -1.017 175.057 176.000 0.123 0.000 1.006 86 Q CA -0.885 54.939 55.803 0.035 0.000 0.818 86 Q CB 1.447 30.209 28.738 0.040 0.000 1.276 86 Q HN 0.880 nan 8.270 nan 0.000 0.450 87 R N 2.252 122.804 120.500 0.087 0.000 2.583 87 R HA 0.149 4.478 4.340 -0.017 0.000 0.268 87 R C 0.536 176.886 176.300 0.084 0.000 1.101 87 R CA -0.415 55.765 56.100 0.133 0.000 1.180 87 R CB 0.571 30.953 30.300 0.138 0.000 1.128 87 R HN 0.750 nan 8.270 nan 0.000 0.568 88 E N 0.919 121.164 120.200 0.076 0.000 2.150 88 E HA -0.162 4.178 4.350 -0.017 0.000 0.193 88 E C 0.621 177.226 176.600 0.008 0.000 0.985 88 E CA 1.344 57.767 56.400 0.039 0.000 0.814 88 E CB 0.029 29.749 29.700 0.033 0.000 0.752 88 E HN 0.575 nan 8.360 nan 0.000 0.466 89 D N -0.938 119.473 120.400 0.018 0.000 2.336 89 D HA 0.029 4.659 4.640 -0.017 0.000 0.229 89 D C 1.216 177.499 176.300 -0.028 0.000 1.061 89 D CA 0.721 54.693 54.000 -0.047 0.000 0.875 89 D CB 0.229 41.012 40.800 -0.028 0.000 0.904 89 D HN 0.210 nan 8.370 nan 0.000 0.525 90 G N 0.114 108.912 108.800 -0.003 0.000 2.217 90 G HA2 -0.284 3.666 3.960 -0.017 0.000 0.246 90 G HA3 -0.284 3.666 3.960 -0.017 0.000 0.246 90 G C 0.235 175.160 174.900 0.040 0.000 0.990 90 G CA 0.024 45.112 45.100 -0.021 0.000 0.627 90 G HN 0.439 nan 8.290 nan 0.000 0.522 91 I N 1.783 122.405 120.570 0.086 0.000 2.533 91 I HA 0.284 4.444 4.170 -0.017 0.000 0.284 91 I C 0.681 176.869 176.117 0.118 0.000 1.109 91 I CA -0.269 61.106 61.300 0.126 0.000 1.412 91 I CB 1.220 39.268 38.000 0.079 0.000 1.396 91 I HN -0.090 nan 8.210 nan 0.000 0.543 92 V N 8.275 128.336 119.914 0.245 0.000 2.383 92 V HA 0.379 4.489 4.120 -0.017 0.000 0.275 92 V C 0.134 176.090 176.094 -0.229 0.000 1.036 92 V CA -0.391 61.852 62.300 -0.096 0.000 0.889 92 V CB 1.112 32.828 31.823 -0.179 0.000 0.985 92 V HN 0.460 nan 8.190 nan 0.000 0.459 93 L N 5.738 126.667 121.223 -0.489 0.000 2.386 93 L HA 0.613 4.943 4.340 -0.017 0.000 0.271 93 L C -0.452 176.156 176.870 -0.438 0.000 0.993 93 L CA -0.642 53.902 54.840 -0.493 0.000 0.819 93 L CB 2.431 44.150 42.059 -0.565 0.000 1.294 93 L HN 0.444 nan 8.230 nan 0.000 0.414 94 I N 1.930 122.377 120.570 -0.205 0.000 2.441 94 I HA 0.071 4.230 4.170 -0.017 0.000 0.287 94 I C 0.283 176.427 176.117 0.045 0.000 1.049 94 I CA -0.158 61.097 61.300 -0.074 0.000 1.381 94 I CB 0.956 38.902 38.000 -0.089 0.000 1.409 94 I HN 0.567 nan 8.210 nan 0.000 0.523 95 D N 9.065 129.553 120.400 0.147 0.000 2.346 95 D HA 0.088 4.718 4.640 -0.017 0.000 0.260 95 D C -1.667 174.677 176.300 0.072 0.000 1.252 95 D CA -1.667 52.432 54.000 0.165 0.000 0.895 95 D CB 1.606 42.485 40.800 0.132 0.000 1.097 95 D HN 0.225 nan 8.370 nan 0.000 0.489 96 P HA -0.174 nan 4.420 nan 0.000 0.216 96 P C 0.952 178.264 177.300 0.021 0.000 1.157 96 P CA 1.229 64.349 63.100 0.033 0.000 0.880 96 P CB 0.439 32.167 31.700 0.047 0.000 0.791 97 E N -0.626 119.587 120.200 0.022 0.000 2.075 97 E HA -0.041 4.298 4.350 -0.017 0.000 0.190 97 E C 1.921 178.534 176.600 0.023 0.000 0.969 97 E CA 0.846 57.256 56.400 0.015 0.000 0.815 97 E CB -0.560 29.145 29.700 0.008 0.000 0.776 97 E HN 0.291 nan 8.360 nan 0.000 0.457 98 K N 0.835 121.251 120.400 0.026 0.000 2.152 98 K HA -0.073 4.237 4.320 -0.017 0.000 0.206 98 K C 1.930 178.558 176.600 0.047 0.000 1.048 98 K CA 1.201 57.507 56.287 0.032 0.000 0.933 98 K CB -0.056 32.464 32.500 0.033 0.000 0.721 98 K HN 0.022 nan 8.250 nan 0.000 0.447 99 A N 1.326 124.177 122.820 0.052 0.000 2.169 99 A HA -0.020 4.290 4.320 -0.017 0.000 0.212 99 A C 0.278 177.918 177.584 0.093 0.000 1.153 99 A CA 0.283 52.363 52.037 0.071 0.000 0.756 99 A CB -0.056 18.980 19.000 0.060 0.000 0.813 99 A HN 0.138 nan 8.150 nan 0.000 0.471 100 K N -0.509 119.927 120.400 0.060 0.000 2.524 100 K HA 0.244 4.554 4.320 -0.017 0.000 0.279 100 K C 1.170 177.857 176.600 0.146 0.000 0.993 100 K CA 0.778 57.103 56.287 0.063 0.000 1.030 100 K CB -0.015 32.503 32.500 0.031 0.000 0.891 100 K HN 0.612 nan 8.250 nan 0.000 0.488 101 G N 2.527 111.484 108.800 0.262 0.000 2.162 101 G HA2 -0.319 3.631 3.960 -0.017 0.000 0.260 101 G HA3 -0.319 3.631 3.960 -0.017 0.000 0.260 101 G C -0.259 174.821 174.900 0.300 0.000 0.976 101 G CA 0.251 45.546 45.100 0.326 0.000 0.655 101 G HN 0.577 nan 8.290 nan 0.000 0.533 102 K N 0.249 120.868 120.400 0.364 0.000 2.499 102 K HA 0.340 4.650 4.320 -0.017 0.000 0.215 102 K C 1.175 177.875 176.600 0.167 0.000 1.041 102 K CA -0.586 55.816 56.287 0.191 0.000 1.031 102 K CB 0.888 33.471 32.500 0.137 0.000 1.479 102 K HN 0.142 nan 8.250 nan 0.000 0.518 103 K N 1.067 121.328 120.400 -0.231 0.000 2.209 103 K HA -0.163 4.147 4.320 -0.017 0.000 0.204 103 K C 0.828 177.314 176.600 -0.191 0.000 1.048 103 K CA 1.308 57.274 56.287 -0.535 0.000 0.940 103 K CB 0.249 32.193 32.500 -0.927 0.000 0.729 103 K HN 0.341 nan 8.250 nan 0.000 0.451 104 E N 1.155 121.285 120.200 -0.117 0.000 2.209 104 E HA -0.170 4.170 4.350 -0.017 0.000 0.196 104 E C 1.700 178.281 176.600 -0.031 0.000 0.993 104 E CA 0.746 57.103 56.400 -0.071 0.000 0.819 104 E CB -0.300 29.371 29.700 -0.048 0.000 0.745 104 E HN 0.232 nan 8.360 nan 0.000 0.477 105 L N 0.278 121.508 121.223 0.011 0.000 2.081 105 L HA -0.225 4.105 4.340 -0.017 0.000 0.212 105 L C 2.171 179.040 176.870 -0.001 0.000 1.080 105 L CA 1.055 55.908 54.840 0.022 0.000 0.754 105 L CB -0.473 41.622 42.059 0.061 0.000 0.893 105 L HN 0.249 nan 8.230 nan 0.000 0.433 106 L N -0.695 120.527 121.223 -0.002 0.000 2.079 106 L HA -0.253 4.077 4.340 -0.017 0.000 0.210 106 L C 1.961 178.797 176.870 -0.057 0.000 1.081 106 L CA 1.240 56.057 54.840 -0.037 0.000 0.752 106 L CB -0.769 41.262 42.059 -0.048 0.000 0.896 106 L HN 0.354 nan 8.230 nan 0.000 0.433 107 D N -0.390 119.977 120.400 -0.054 0.000 2.348 107 D HA -0.103 4.527 4.640 -0.017 0.000 0.216 107 D C 2.053 178.327 176.300 -0.042 0.000 0.970 107 D CA 1.637 55.604 54.000 -0.054 0.000 0.889 107 D CB 0.024 40.791 40.800 -0.056 0.000 0.912 107 D HN 0.454 nan 8.370 nan 0.000 0.524 108 T N -2.225 112.310 114.554 -0.032 0.000 3.160 108 T HA 0.001 4.340 4.350 -0.017 0.000 0.257 108 T C 0.998 175.687 174.700 -0.017 0.000 1.147 108 T CA -0.242 61.844 62.100 -0.022 0.000 1.064 108 T CB -0.416 68.444 68.868 -0.014 0.000 0.949 108 T HN -0.027 nan 8.240 nan 0.000 0.526 109 C N 3.140 122.426 119.300 -0.023 0.000 2.255 109 C HA 0.526 4.976 4.460 -0.017 0.000 0.326 109 C C -1.095 173.881 174.990 -0.023 0.000 1.258 109 C CA -1.650 57.368 59.018 0.000 0.000 1.676 109 C CB 0.987 28.724 27.740 -0.005 0.000 2.314 109 C HN 0.376 nan 8.230 nan 0.000 0.509 110 P HA 0.002 nan 4.420 nan 0.000 0.225 110 P C 0.256 177.360 177.300 -0.326 0.000 1.156 110 P CA 1.164 64.132 63.100 -0.219 0.000 0.787 110 P CB 0.060 31.560 31.700 -0.334 0.000 0.802 111 Y N -1.321 118.961 120.300 -0.030 0.000 2.478 111 Y HA 0.353 4.892 4.550 -0.017 0.000 0.261 111 Y C 1.780 177.658 175.900 -0.037 0.000 1.127 111 Y CA 0.369 58.457 58.100 -0.021 0.000 1.288 111 Y CB -0.632 37.825 38.460 -0.006 0.000 1.084 111 Y HN -0.082 nan 8.280 nan 0.000 0.530 112 G N 0.985 109.814 108.800 0.047 0.000 2.273 112 G HA2 -0.288 3.662 3.960 -0.017 0.000 0.280 112 G HA3 -0.288 3.662 3.960 -0.017 0.000 0.280 112 G C 0.769 175.612 174.900 -0.095 0.000 1.047 112 G CA 0.622 45.688 45.100 -0.056 0.000 0.869 112 G HN 0.565 nan 8.290 nan 0.000 0.502 113 V N -3.359 116.541 119.914 -0.022 0.000 3.623 113 V HA 0.549 4.659 4.120 -0.017 0.000 0.271 113 V C 1.334 177.410 176.094 -0.030 0.000 1.248 113 V CA 0.841 63.160 62.300 0.033 0.000 1.156 113 V CB -0.208 31.649 31.823 0.056 0.000 0.870 113 V HN 0.436 nan 8.190 nan 0.000 0.453 114 M N 0.881 120.367 119.600 -0.190 0.000 2.277 114 M HA 0.551 5.021 4.480 -0.017 0.000 0.350 114 M C -1.259 174.810 176.300 -0.385 0.000 1.180 114 M CA -0.271 54.926 55.300 -0.173 0.000 1.103 114 M CB 1.488 34.019 32.600 -0.115 0.000 1.577 114 M HN 0.193 nan 8.290 nan 0.000 0.459 115 Y N 0.679 120.909 120.300 -0.118 0.000 2.442 115 Y HA 0.272 4.811 4.550 -0.017 0.000 0.344 115 Y C -0.869 174.960 175.900 -0.118 0.000 0.976 115 Y CA -0.864 57.072 58.100 -0.272 0.000 1.040 115 Y CB 1.382 39.346 38.460 -0.825 0.000 1.228 115 Y HN 0.644 nan 8.280 nan 0.000 0.451 116 W N 6.013 127.303 121.300 -0.018 0.000 2.388 116 W HA 0.150 4.800 4.660 -0.017 0.000 0.308 116 W C -0.533 176.207 176.519 0.367 0.000 1.263 116 W CA -0.172 57.255 57.345 0.136 0.000 1.286 116 W CB 0.831 30.346 29.460 0.092 0.000 1.294 116 W HN 0.566 nan 8.180 nan 0.000 0.493 117 N N 5.178 123.757 118.700 -0.202 0.000 2.437 117 N HA -0.054 4.676 4.740 -0.017 0.000 0.243 117 N C 1.014 176.234 175.510 -0.483 0.000 1.041 117 N CA 0.258 53.236 53.050 -0.121 0.000 0.940 117 N CB 0.888 39.338 38.487 -0.061 0.000 1.133 117 N HN 0.465 nan 8.380 nan 0.000 0.506 118 E N 2.714 122.818 120.200 -0.159 0.000 2.049 118 E HA -0.259 4.081 4.350 -0.017 0.000 0.198 118 E C 1.087 177.655 176.600 -0.053 0.000 1.007 118 E CA 1.340 57.732 56.400 -0.014 0.000 0.809 118 E CB 0.036 29.808 29.700 0.118 0.000 0.749 118 E HN 0.780 nan 8.360 nan 0.000 0.450 119 E N 0.402 120.561 120.200 -0.068 0.000 2.077 119 E HA -0.171 4.168 4.350 -0.017 0.000 0.193 119 E C 1.577 178.127 176.600 -0.082 0.000 0.989 119 E CA 0.900 57.267 56.400 -0.056 0.000 0.800 119 E CB 0.210 29.877 29.700 -0.057 0.000 0.746 119 E HN 0.072 nan 8.360 nan 0.000 0.452 120 E N 0.552 120.668 120.200 -0.140 0.000 2.478 120 E HA -0.022 4.317 4.350 -0.017 0.000 0.194 120 E C -0.014 176.453 176.600 -0.222 0.000 1.045 120 E CA 0.042 56.354 56.400 -0.147 0.000 0.868 120 E CB 0.028 29.648 29.700 -0.133 0.000 0.885 120 E HN 0.276 nan 8.360 nan 0.000 0.505 121 N N 0.469 118.963 118.700 -0.343 0.000 2.725 121 N HA -0.182 4.547 4.740 -0.017 0.000 0.251 121 N C -0.768 174.312 175.510 -0.717 0.000 1.031 121 N CA 0.746 53.551 53.050 -0.408 0.000 0.720 121 N CB -1.162 37.336 38.487 0.019 0.000 0.930 121 N HN 0.071 nan 8.380 nan 0.000 0.543 122 V N -1.009 118.224 119.914 -1.135 0.000 3.178 122 V HA 0.756 4.866 4.120 -0.017 0.000 0.302 122 V C -0.926 174.842 176.094 -0.544 0.000 1.262 122 V CA -0.404 61.499 62.300 -0.662 0.000 1.030 122 V CB 2.164 33.849 31.823 -0.229 0.000 1.074 122 V HN 0.317 nan 8.190 nan 0.000 0.438 123 A N 3.984 126.774 122.820 -0.051 0.000 2.388 123 A HA 0.782 5.091 4.320 -0.017 0.000 0.257 123 A C -0.316 177.262 177.584 -0.010 0.000 1.095 123 A CA -0.148 51.952 52.037 0.105 0.000 0.791 123 A CB 0.506 19.613 19.000 0.178 0.000 1.029 123 A HN 0.850 nan 8.150 nan 0.000 0.489 124 Q N 0.263 120.063 119.800 0.000 0.000 2.484 124 Q HA 0.662 4.991 4.340 -0.017 0.000 0.285 124 Q C -0.993 174.769 176.000 -0.397 0.000 1.097 124 Q CA -0.943 54.777 55.803 -0.139 0.000 0.802 124 Q CB 2.696 31.540 28.738 0.177 0.000 1.444 124 Q HN 0.883 nan 8.270 nan 0.000 0.429 125 K N -1.907 117.867 120.400 -1.044 0.000 2.889 125 K HA 0.302 4.612 4.320 -0.017 0.000 0.290 125 K C -1.385 174.456 176.600 -1.265 0.000 1.035 125 K CA -0.790 54.820 56.287 -1.128 0.000 0.776 125 K CB -0.074 32.170 32.500 -0.426 0.000 1.457 125 K HN 0.588 nan 8.250 nan 0.000 0.363 126 C N 2.022 121.004 119.300 -0.530 0.000 2.523 126 C HA 0.200 4.649 4.460 -0.017 0.000 0.406 126 C C 1.509 176.425 174.990 -0.122 0.000 1.449 126 C CA 1.141 60.067 59.018 -0.154 0.000 1.588 126 C CB -1.016 26.776 27.740 0.087 0.000 2.514 126 C HN 0.738 nan 8.230 nan 0.000 0.606 127 T N 2.228 116.764 114.554 -0.030 0.000 3.044 127 T HA 0.130 4.470 4.350 -0.017 0.000 0.260 127 T C 0.889 175.637 174.700 0.080 0.000 1.019 127 T CA 0.311 62.442 62.100 0.052 0.000 0.921 127 T CB -0.254 68.626 68.868 0.020 0.000 1.053 127 T HN 0.990 nan 8.240 nan 0.000 0.533 128 M N 1.417 121.040 119.600 0.037 0.000 2.360 128 M HA -0.234 4.236 4.480 -0.017 0.000 0.202 128 M C 0.081 176.256 176.300 -0.208 0.000 0.390 128 M CA 0.312 55.522 55.300 -0.150 0.000 0.470 128 M CB -2.196 30.174 32.600 -0.384 0.000 1.637 128 M HN 0.644 nan 8.290 nan 0.000 0.885 129 C N -0.689 118.551 119.300 -0.101 0.000 3.467 129 C HA -0.194 4.256 4.460 -0.017 0.000 0.268 129 C C 2.097 176.826 174.990 -0.435 0.000 1.451 129 C CA 0.572 59.442 59.018 -0.245 0.000 2.039 129 C CB -3.133 24.302 27.740 -0.508 0.000 1.342 129 C HN 0.948 nan 8.230 nan 0.000 0.574 130 A N 1.251 123.947 122.820 -0.207 0.000 1.986 130 A HA -0.229 4.081 4.320 -0.017 0.000 0.220 130 A C 2.106 179.461 177.584 -0.382 0.000 1.171 130 A CA 2.055 53.996 52.037 -0.159 0.000 0.640 130 A CB -0.639 18.448 19.000 0.145 0.000 0.811 130 A HN 1.025 nan 8.150 nan 0.000 0.451 131 H N -0.708 117.798 119.070 -0.941 0.000 2.456 131 H HA 0.003 4.549 4.556 -0.017 0.000 0.296 131 H C 1.738 176.625 175.328 -0.736 0.000 1.079 131 H CA 1.510 56.790 56.048 -1.280 0.000 1.322 131 H CB -0.683 28.132 29.762 -1.578 0.000 1.388 131 H HN 0.476 nan 8.280 nan 0.000 0.538 132 L N 0.248 120.694 121.223 -1.296 0.000 2.168 132 L HA 0.008 4.338 4.340 -0.017 0.000 0.203 132 L C 2.843 179.472 176.870 -0.401 0.000 1.078 132 L CA 0.298 54.526 54.840 -1.019 0.000 0.780 132 L CB -0.171 40.995 42.059 -1.489 0.000 0.939 132 L HN 0.130 nan 8.230 nan 0.000 0.451 133 L N -0.325 120.697 121.223 -0.335 0.000 2.141 133 L HA -0.179 4.151 4.340 -0.017 0.000 0.209 133 L C 1.382 178.263 176.870 0.020 0.000 1.094 133 L CA 0.863 55.648 54.840 -0.092 0.000 0.763 133 L CB -0.504 41.441 42.059 -0.191 0.000 0.908 133 L HN 0.281 nan 8.230 nan 0.000 0.437 134 D N -0.708 119.675 120.400 -0.029 0.000 2.349 134 D HA -0.013 4.617 4.640 -0.017 0.000 0.224 134 D C 0.287 176.613 176.300 0.044 0.000 1.029 134 D CA 0.606 54.646 54.000 0.067 0.000 0.879 134 D CB 0.047 40.939 40.800 0.154 0.000 0.906 134 D HN 0.160 nan 8.370 nan 0.000 0.528 135 D N 0.819 121.217 120.400 -0.003 0.000 2.425 135 D HA 0.052 4.681 4.640 -0.017 0.000 0.240 135 D C 1.029 177.369 176.300 0.067 0.000 1.080 135 D CA -0.318 53.696 54.000 0.022 0.000 0.836 135 D CB 1.409 42.190 40.800 -0.032 0.000 1.125 135 D HN -0.268 nan 8.370 nan 0.000 0.525 136 E N 1.527 121.764 120.200 0.061 0.000 2.118 136 E HA -0.117 4.222 4.350 -0.017 0.000 0.195 136 E C 1.584 178.211 176.600 0.044 0.000 0.992 136 E CA 0.785 57.215 56.400 0.051 0.000 0.804 136 E CB 0.127 29.851 29.700 0.039 0.000 0.741 136 E HN 0.402 nan 8.360 nan 0.000 0.458 137 S N 0.188 115.923 115.700 0.058 0.000 2.400 137 S HA -0.151 4.309 4.470 -0.017 0.000 0.232 137 S C 0.654 175.307 174.600 0.088 0.000 1.025 137 S CA 0.295 58.530 58.200 0.059 0.000 0.993 137 S CB -0.284 62.957 63.200 0.068 0.000 0.808 137 S HN 0.453 nan 8.310 nan 0.000 0.478 138 W N 2.794 124.025 121.300 -0.115 0.000 2.666 138 W HA 0.341 4.991 4.660 -0.017 0.000 0.365 138 W C 1.076 177.512 176.519 -0.139 0.000 1.224 138 W CA -0.571 56.674 57.345 -0.167 0.000 1.515 138 W CB -0.011 29.303 29.460 -0.243 0.000 1.562 138 W HN 0.236 nan 8.180 nan 0.000 0.455 139 A N 6.997 129.522 122.820 -0.492 0.000 1.908 139 A HA -0.168 4.141 4.320 -0.017 0.000 0.218 139 A C -0.346 176.871 177.584 -0.612 0.000 1.181 139 A CA 1.356 53.120 52.037 -0.455 0.000 0.627 139 A CB -1.649 17.147 19.000 -0.340 0.000 0.818 139 A HN 0.501 nan 8.150 nan 0.000 0.445 140 P HA -0.124 nan 4.420 nan 0.000 0.219 140 P C -0.038 176.992 177.300 -0.450 0.000 1.146 140 P CA 1.121 63.727 63.100 -0.822 0.000 0.808 140 P CB -0.155 30.751 31.700 -1.324 0.000 0.779 141 K N -1.170 118.948 120.400 -0.470 0.000 3.077 141 K HA -0.192 4.118 4.320 -0.017 0.000 0.264 141 K C 0.238 176.914 176.600 0.126 0.000 1.008 141 K CA 0.650 56.931 56.287 -0.010 0.000 0.740 141 K CB -1.931 30.595 32.500 0.043 0.000 1.273 141 K HN 0.412 nan 8.250 nan 0.000 0.477 142 M N -3.991 115.647 119.600 0.063 0.000 2.603 142 M HA 0.535 5.005 4.480 -0.017 0.000 0.275 142 M C -3.090 173.039 176.300 -0.284 0.000 1.226 142 M CA -2.436 52.701 55.300 -0.272 0.000 0.870 142 M CB 2.196 34.725 32.600 -0.117 0.000 1.716 142 M HN -0.348 nan 8.290 nan 0.000 0.482 143 P HA 0.210 nan 4.420 nan 0.000 0.271 143 P C 0.065 177.204 177.300 -0.269 0.000 1.244 143 P CA -0.356 62.445 63.100 -0.499 0.000 0.793 143 P CB 0.479 31.828 31.700 -0.585 0.000 0.984 144 R N 0.330 120.685 120.500 -0.242 0.000 2.115 144 R HA -0.074 4.256 4.340 -0.017 0.000 0.230 144 R C 1.949 178.171 176.300 -0.130 0.000 1.111 144 R CA 1.240 57.261 56.100 -0.131 0.000 0.976 144 R CB -1.845 28.353 30.300 -0.170 0.000 0.870 144 R HN 0.567 nan 8.270 nan 0.000 0.445 145 C N 0.539 119.694 119.300 -0.241 0.000 2.440 145 C HA -0.065 4.384 4.460 -0.017 0.000 0.282 145 C C 2.863 177.524 174.990 -0.549 0.000 1.223 145 C CA 0.725 59.528 59.018 -0.360 0.000 1.744 145 C CB -1.447 25.927 27.740 -0.609 0.000 2.061 145 C HN 0.498 nan 8.230 nan 0.000 0.456 146 A N -0.077 122.235 122.820 -0.847 0.000 1.927 146 A HA -0.302 4.008 4.320 -0.017 0.000 0.220 146 A C 2.211 179.687 177.584 -0.180 0.000 1.185 146 A CA 2.289 53.955 52.037 -0.620 0.000 0.639 146 A CB -1.254 17.509 19.000 -0.396 0.000 0.820 146 A HN 0.860 nan 8.150 nan 0.000 0.451 147 H N -0.952 118.004 119.070 -0.190 0.000 2.462 147 H HA -0.028 4.518 4.556 -0.016 0.000 0.292 147 H C 1.438 176.724 175.328 -0.070 0.000 1.049 147 H CA 1.413 57.412 56.048 -0.082 0.000 1.334 147 H CB 0.094 29.871 29.762 0.026 0.000 1.404 147 H HN 0.442 nan 8.280 nan 0.000 0.544 148 N N -0.003 118.649 118.700 -0.081 0.000 2.446 148 N HA -0.042 4.688 4.740 -0.017 0.000 0.179 148 N C 0.368 175.813 175.510 -0.108 0.000 1.054 148 N CA 0.031 53.025 53.050 -0.093 0.000 0.905 148 N CB -0.179 38.288 38.487 -0.033 0.000 0.973 148 N HN 0.145 nan 8.380 nan 0.000 0.448 149 C N -0.496 118.754 119.300 -0.084 0.000 2.665 149 C HA 0.304 4.753 4.460 -0.017 0.000 0.416 149 C C 1.822 176.688 174.990 -0.207 0.000 1.305 149 C CA 0.302 59.290 59.018 -0.050 0.000 1.903 149 C CB 0.020 27.803 27.740 0.072 0.000 2.704 149 C HN 0.578 nan 8.230 nan 0.000 0.629 150 G N 0.999 109.670 108.800 -0.216 0.000 3.443 150 G HA2 0.137 4.086 3.960 -0.017 0.000 0.252 150 G HA3 0.137 4.086 3.960 -0.017 0.000 0.252 150 G C 0.751 175.434 174.900 -0.362 0.000 1.015 150 G CA 0.106 45.017 45.100 -0.316 0.000 0.891 150 G HN 0.674 nan 8.290 nan 0.000 0.510 151 S N 0.641 116.192 115.700 -0.249 0.000 2.593 151 S HA 0.250 4.710 4.470 -0.017 0.000 0.236 151 S C 0.409 175.107 174.600 0.163 0.000 0.991 151 S CA -0.670 57.534 58.200 0.007 0.000 0.963 151 S CB -0.211 63.028 63.200 0.065 0.000 0.865 151 S HN 0.388 nan 8.310 nan 0.000 0.488 152 F N -0.036 119.952 119.950 0.062 0.000 3.090 152 F HA -0.234 4.284 4.527 -0.016 0.000 0.282 152 F C 1.150 176.980 175.800 0.050 0.000 0.923 152 F CA -0.143 57.896 58.000 0.066 0.000 0.977 152 F CB -2.443 36.585 39.000 0.046 0.000 0.954 152 F HN 0.099 nan 8.300 nan 0.000 0.695 153 V N -1.971 118.002 119.914 0.098 0.000 2.535 153 V HA -0.136 3.974 4.120 -0.017 0.000 0.246 153 V C 1.114 177.138 176.094 -0.117 0.000 1.045 153 V CA 1.325 63.590 62.300 -0.060 0.000 1.058 153 V CB -0.254 31.408 31.823 -0.267 0.000 0.689 153 V HN 0.325 nan 8.190 nan 0.000 0.461 154 Y N 0.122 120.472 120.300 0.083 0.000 2.335 154 Y HA 0.544 5.084 4.550 -0.017 0.000 0.323 154 Y C 0.364 176.339 175.900 0.124 0.000 1.224 154 Y CA -0.584 57.573 58.100 0.095 0.000 1.241 154 Y CB 0.794 39.302 38.460 0.080 0.000 1.235 154 Y HN 0.079 nan 8.280 nan 0.000 0.492 155 E N 2.554 122.949 120.200 0.324 0.000 2.316 155 E HA 0.269 4.609 4.350 -0.017 0.000 0.254 155 E C -2.094 174.695 176.600 0.315 0.000 0.902 155 E CA -0.573 55.978 56.400 0.252 0.000 0.801 155 E CB 0.779 30.573 29.700 0.157 0.000 1.270 155 E HN 0.494 nan 8.360 nan 0.000 0.414 156 F N 6.147 126.184 119.950 0.144 0.000 2.411 156 F HA 0.469 4.985 4.527 -0.018 0.000 0.352 156 F C -1.571 174.320 175.800 0.153 0.000 1.123 156 F CA -0.647 57.436 58.000 0.138 0.000 1.044 156 F CB 0.450 39.504 39.000 0.090 0.000 1.135 156 F HN 0.332 nan 8.300 nan 0.000 0.461 157 L N 3.775 124.804 121.223 -0.322 0.000 2.327 157 L HA 0.632 4.961 4.340 -0.017 0.000 0.258 157 L C -1.043 175.696 176.870 -0.219 0.000 1.024 157 L CA -1.305 53.424 54.840 -0.184 0.000 0.825 157 L CB 1.658 43.691 42.059 -0.043 0.000 1.386 157 L HN 0.480 nan 8.230 nan 0.000 0.417 158 K N 0.051 120.388 120.400 -0.104 0.000 2.664 158 K HA 0.645 4.955 4.320 -0.017 0.000 0.234 158 K C -1.185 175.371 176.600 -0.073 0.000 0.980 158 K CA -0.042 56.145 56.287 -0.166 0.000 0.996 158 K CB 1.410 33.730 32.500 -0.301 0.000 1.190 158 K HN 0.899 nan 8.250 nan 0.000 0.479 159 T N 0.230 114.805 114.554 0.035 0.000 2.618 159 T HA 0.422 4.762 4.350 -0.017 0.000 0.286 159 T C -0.734 174.005 174.700 0.064 0.000 1.027 159 T CA -0.319 61.784 62.100 0.005 0.000 1.063 159 T CB 1.158 69.992 68.868 -0.057 0.000 1.440 159 T HN 0.559 nan 8.240 nan 0.000 0.505 160 T N 0.421 114.975 114.554 0.000 0.000 2.899 160 T HA 0.476 4.816 4.350 -0.017 0.000 0.284 160 T C -2.000 172.696 174.700 -0.006 0.000 1.004 160 T CA -1.368 60.743 62.100 0.018 0.000 1.043 160 T CB 0.869 69.729 68.868 -0.012 0.000 1.013 160 T HN 0.297 nan 8.240 nan 0.000 0.518 161 P HA -0.040 nan 4.420 nan 0.000 0.219 161 P C 1.150 178.414 177.300 -0.060 0.000 1.146 161 P CA 0.846 63.969 63.100 0.038 0.000 0.808 161 P CB 0.113 31.871 31.700 0.097 0.000 0.779 162 E N -0.238 119.934 120.200 -0.047 0.000 2.028 162 E HA -0.125 4.215 4.350 -0.017 0.000 0.191 162 E C 2.170 178.711 176.600 -0.098 0.000 0.988 162 E CA 1.606 57.971 56.400 -0.057 0.000 0.799 162 E CB -1.339 28.339 29.700 -0.036 0.000 0.755 162 E HN 0.107 nan 8.360 nan 0.000 0.447 163 A N 0.321 123.071 122.820 -0.116 0.000 1.933 163 A HA -0.187 4.122 4.320 -0.017 0.000 0.218 163 A C 2.174 179.626 177.584 -0.220 0.000 1.175 163 A CA 1.864 53.817 52.037 -0.140 0.000 0.628 163 A CB -0.482 18.445 19.000 -0.122 0.000 0.814 163 A HN 0.249 nan 8.150 nan 0.000 0.444 164 M N 0.166 119.560 119.600 -0.343 0.000 2.099 164 M HA 0.008 4.478 4.480 -0.017 0.000 0.262 164 M C 2.197 178.268 176.300 -0.382 0.000 1.067 164 M CA 1.693 56.681 55.300 -0.519 0.000 1.124 164 M CB -0.680 31.320 32.600 -1.000 0.000 1.353 164 M HN 0.372 nan 8.290 nan 0.000 0.410 165 A N -0.227 122.441 122.820 -0.253 0.000 1.908 165 A HA -0.257 4.053 4.320 -0.017 0.000 0.218 165 A C 2.267 179.767 177.584 -0.139 0.000 1.181 165 A CA 2.232 54.175 52.037 -0.156 0.000 0.627 165 A CB -0.884 18.070 19.000 -0.077 0.000 0.818 165 A HN 0.617 nan 8.150 nan 0.000 0.445 166 K N -0.244 120.077 120.400 -0.131 0.000 2.025 166 K HA -0.169 4.141 4.320 -0.017 0.000 0.207 166 K C 2.196 178.727 176.600 -0.115 0.000 1.049 166 K CA 1.732 57.959 56.287 -0.100 0.000 0.933 166 K CB -0.208 32.241 32.500 -0.085 0.000 0.714 166 K HN 0.430 nan 8.250 nan 0.000 0.438 167 K N 0.402 120.706 120.400 -0.160 0.000 2.057 167 K HA -0.112 4.198 4.320 -0.017 0.000 0.207 167 K C 1.893 178.391 176.600 -0.171 0.000 1.049 167 K CA 1.312 57.503 56.287 -0.160 0.000 0.931 167 K CB 0.051 32.430 32.500 -0.202 0.000 0.714 167 K HN 0.015 nan 8.250 nan 0.000 0.440 168 V N 1.445 121.213 119.914 -0.243 0.000 2.295 168 V HA -0.251 3.858 4.120 -0.017 0.000 0.246 168 V C 2.337 178.378 176.094 -0.088 0.000 1.049 168 V CA 2.244 64.409 62.300 -0.224 0.000 1.024 168 V CB -0.473 31.181 31.823 -0.281 0.000 0.648 168 V HN 0.485 nan 8.190 nan 0.000 0.447 169 E N -0.035 120.122 120.200 -0.072 0.000 2.072 169 E HA -0.241 4.099 4.350 -0.017 0.000 0.191 169 E C 2.177 178.764 176.600 -0.022 0.000 0.985 169 E CA 1.497 57.879 56.400 -0.030 0.000 0.801 169 E CB -0.054 29.629 29.700 -0.028 0.000 0.750 169 E HN 0.715 nan 8.360 nan 0.000 0.452 170 E N 0.285 120.464 120.200 -0.037 0.000 2.051 170 E HA -0.181 4.158 4.350 -0.017 0.000 0.192 170 E C 1.672 178.266 176.600 -0.010 0.000 0.991 170 E CA 1.280 57.665 56.400 -0.024 0.000 0.799 170 E CB 0.001 29.680 29.700 -0.034 0.000 0.748 170 E HN 0.333 nan 8.360 nan 0.000 0.449 171 E N -0.515 119.676 120.200 -0.015 0.000 2.479 171 E HA 0.094 4.434 4.350 -0.017 0.000 0.193 171 E C 0.563 177.186 176.600 0.038 0.000 1.049 171 E CA 0.198 56.605 56.400 0.010 0.000 0.870 171 E CB 0.660 30.362 29.700 0.002 0.000 0.944 171 E HN 0.347 nan 8.360 nan 0.000 0.492 172 G N 2.015 110.835 108.800 0.034 0.000 2.249 172 G HA2 -0.309 3.641 3.960 -0.017 0.000 0.273 172 G HA3 -0.309 3.641 3.960 -0.017 0.000 0.273 172 G C 0.212 175.172 174.900 0.100 0.000 1.036 172 G CA 0.024 45.163 45.100 0.065 0.000 0.824 172 G HN 0.194 nan 8.290 nan 0.000 0.504 173 L N -0.669 120.601 121.223 0.079 0.000 2.483 173 L HA 0.428 4.758 4.340 -0.017 0.000 0.276 173 L C 0.874 177.886 176.870 0.238 0.000 1.213 173 L CA 0.460 55.385 54.840 0.141 0.000 0.843 173 L CB 0.360 42.444 42.059 0.041 0.000 1.107 173 L HN 0.376 nan 8.230 nan 0.000 0.487 174 E N 0.761 121.151 120.200 0.317 0.000 2.433 174 E HA 0.645 4.985 4.350 -0.017 0.000 0.273 174 E C -1.258 175.542 176.600 0.334 0.000 0.950 174 E CA -0.819 55.766 56.400 0.308 0.000 0.796 174 E CB 2.712 32.556 29.700 0.241 0.000 1.330 174 E HN 0.383 nan 8.360 nan 0.000 0.455 175 V N -1.999 118.057 119.914 0.237 0.000 3.113 175 V HA 0.617 4.726 4.120 -0.017 0.000 0.316 175 V C -0.335 175.883 176.094 0.208 0.000 1.125 175 V CA -1.016 61.394 62.300 0.183 0.000 1.026 175 V CB 1.276 33.102 31.823 0.004 0.000 1.080 175 V HN 0.601 nan 8.190 nan 0.000 0.444 176 I N 1.323 122.030 120.570 0.229 0.000 2.428 176 I HA 0.357 4.517 4.170 -0.017 0.000 0.289 176 I C 0.577 176.879 176.117 0.309 0.000 1.019 176 I CA -0.491 60.951 61.300 0.237 0.000 1.351 176 I CB 1.046 39.212 38.000 0.277 0.000 1.412 176 I HN 0.826 nan 8.210 nan 0.000 0.513 177 K N 4.020 124.529 120.400 0.181 0.000 3.451 177 K HA -0.178 4.132 4.320 -0.017 0.000 0.273 177 K C -2.113 174.560 176.600 0.121 0.000 0.944 177 K CA -0.253 56.094 56.287 0.099 0.000 0.734 177 K CB -1.005 31.469 32.500 -0.044 0.000 1.437 177 K HN 0.475 nan 8.250 nan 0.000 0.454 178 P HA -0.271 nan 4.420 nan 0.000 0.215 178 P C 1.376 178.724 177.300 0.079 0.000 1.153 178 P CA 1.442 64.607 63.100 0.107 0.000 0.853 178 P CB 0.057 31.818 31.700 0.103 0.000 0.788 179 E N 0.579 120.813 120.200 0.058 0.000 2.233 179 E HA -0.202 4.138 4.350 -0.017 0.000 0.199 179 E C 1.768 178.385 176.600 0.028 0.000 1.004 179 E CA 1.314 57.737 56.400 0.038 0.000 0.819 179 E CB -1.464 28.250 29.700 0.023 0.000 0.738 179 E HN 0.319 nan 8.360 nan 0.000 0.478 180 L N 0.111 121.349 121.223 0.025 0.000 2.376 180 L HA 0.059 4.389 4.340 -0.017 0.000 0.219 180 L C 1.755 178.648 176.870 0.039 0.000 1.133 180 L CA 0.672 55.519 54.840 0.012 0.000 0.816 180 L CB -0.685 41.358 42.059 -0.027 0.000 0.933 180 L HN 0.399 nan 8.230 nan 0.000 0.449 181 G N 0.379 109.216 108.800 0.061 0.000 2.153 181 G HA2 -0.352 3.597 3.960 -0.017 0.000 0.252 181 G HA3 -0.352 3.597 3.960 -0.017 0.000 0.252 181 G C 0.943 175.887 174.900 0.074 0.000 0.994 181 G CA 0.753 45.891 45.100 0.064 0.000 0.698 181 G HN 0.425 nan 8.290 nan 0.000 0.521 182 T N -2.403 112.213 114.554 0.104 0.000 3.023 182 T HA 0.239 4.579 4.350 -0.017 0.000 0.266 182 T C 1.018 175.766 174.700 0.081 0.000 1.093 182 T CA 1.188 63.353 62.100 0.107 0.000 1.129 182 T CB -0.065 68.915 68.868 0.187 0.000 0.899 182 T HN 0.905 nan 8.240 nan 0.000 0.491 183 K N 1.345 121.793 120.400 0.080 0.000 4.326 183 K HA -0.088 4.222 4.320 -0.017 0.000 0.299 183 K C -2.816 173.781 176.600 -0.005 0.000 1.005 183 K CA -0.142 56.178 56.287 0.054 0.000 0.935 183 K CB -1.239 31.306 32.500 0.075 0.000 1.551 183 K HN 0.378 nan 8.250 nan 0.000 0.438 184 P HA -0.075 nan 4.420 nan 0.000 0.268 184 P C 0.194 177.343 177.300 -0.251 0.000 1.208 184 P CA 0.051 63.039 63.100 -0.186 0.000 0.777 184 P CB 0.469 32.016 31.700 -0.255 0.000 0.875 185 R N 0.472 120.881 120.500 -0.151 0.000 2.468 185 R HA 0.280 4.610 4.340 -0.017 0.000 0.280 185 R C -0.792 175.509 176.300 0.001 0.000 0.963 185 R CA -0.122 55.972 56.100 -0.010 0.000 1.083 185 R CB -0.081 30.198 30.300 -0.035 0.000 1.200 185 R HN 0.117 nan 8.270 nan 0.000 0.541 186 V N 2.431 122.222 119.914 -0.205 0.000 2.328 186 V HA 0.340 4.450 4.120 -0.017 0.000 0.278 186 V C -1.065 174.797 176.094 -0.386 0.000 1.021 186 V CA -0.691 61.511 62.300 -0.163 0.000 0.838 186 V CB 0.506 32.244 31.823 -0.141 0.000 0.999 186 V HN 0.115 nan 8.190 nan 0.000 0.447 187 Y N 3.740 123.932 120.300 -0.179 0.000 2.457 187 Y HA 0.644 5.184 4.550 -0.017 0.000 0.333 187 Y C -0.414 175.262 175.900 -0.373 0.000 1.119 187 Y CA -0.823 57.182 58.100 -0.159 0.000 1.143 187 Y CB 1.533 39.982 38.460 -0.018 0.000 1.230 187 Y HN 0.506 nan 8.280 nan 0.000 0.469 188 Y N 1.115 121.536 120.300 0.201 0.000 2.364 188 Y HA 0.398 4.938 4.550 -0.018 0.000 0.340 188 Y C -0.078 175.893 175.900 0.118 0.000 0.975 188 Y CA -1.230 56.937 58.100 0.111 0.000 1.089 188 Y CB 1.711 40.206 38.460 0.058 0.000 1.192 188 Y HN 0.370 nan 8.280 nan 0.000 0.454 189 K N 2.971 123.500 120.400 0.215 0.000 2.159 189 K HA 0.274 4.584 4.320 -0.017 0.000 0.266 189 K C -0.213 176.470 176.600 0.138 0.000 0.975 189 K CA -0.289 56.093 56.287 0.159 0.000 0.865 189 K CB 0.449 33.014 32.500 0.107 0.000 1.087 189 K HN 0.817 nan 8.250 nan 0.000 0.446 190 N N 2.798 121.590 118.700 0.154 0.000 2.754 190 N HA -0.214 4.516 4.740 -0.017 0.000 0.248 190 N C 0.409 175.827 175.510 -0.152 0.000 1.093 190 N CA 0.423 53.498 53.050 0.042 0.000 0.699 190 N CB -0.932 37.529 38.487 -0.044 0.000 1.016 190 N HN 0.545 nan 8.380 nan 0.000 0.552 191 L N 0.525 121.786 121.223 0.064 0.000 2.353 191 L HA -0.106 4.224 4.340 -0.017 0.000 0.220 191 L C 2.227 179.121 176.870 0.040 0.000 1.133 191 L CA 1.554 56.428 54.840 0.056 0.000 0.798 191 L CB -0.634 41.508 42.059 0.137 0.000 0.922 191 L HN 0.444 nan 8.230 nan 0.000 0.445 192 Y N -2.080 118.291 120.300 0.119 0.000 2.333 192 Y HA -0.127 4.412 4.550 -0.018 0.000 0.290 192 Y C 2.264 178.225 175.900 0.101 0.000 1.144 192 Y CA 0.740 58.901 58.100 0.102 0.000 1.228 192 Y CB -0.940 37.575 38.460 0.090 0.000 0.985 192 Y HN -0.020 nan 8.280 nan 0.000 0.542 193 R N -0.115 120.020 120.500 -0.609 0.000 2.105 193 R HA -0.162 4.168 4.340 -0.017 0.000 0.239 193 R C 1.975 178.242 176.300 -0.055 0.000 1.135 193 R CA 1.663 57.572 56.100 -0.319 0.000 0.967 193 R CB -1.108 28.977 30.300 -0.359 0.000 0.861 193 R HN 0.533 nan 8.270 nan 0.000 0.442 194 F N 1.175 121.033 119.950 -0.153 0.000 2.317 194 F HA 0.052 4.568 4.527 -0.018 0.000 0.290 194 F C 1.886 177.653 175.800 -0.056 0.000 1.075 194 F CA 0.850 58.787 58.000 -0.105 0.000 1.380 194 F CB 0.290 39.212 39.000 -0.129 0.000 1.093 194 F HN -0.052 nan 8.300 nan 0.000 0.524 195 E N -0.290 119.974 120.200 0.106 0.000 2.318 195 E HA 0.001 4.341 4.350 -0.017 0.000 0.193 195 E C 0.452 177.074 176.600 0.036 0.000 0.998 195 E CA 0.318 56.754 56.400 0.061 0.000 0.859 195 E CB 0.294 30.071 29.700 0.130 0.000 0.812 195 E HN 0.120 nan 8.360 nan 0.000 0.492 196 K N 0.634 121.083 120.400 0.082 0.000 2.450 196 K HA 0.391 4.701 4.320 -0.017 0.000 0.248 196 K C 0.055 176.693 176.600 0.063 0.000 1.056 196 K CA -0.593 55.754 56.287 0.100 0.000 0.974 196 K CB 0.659 33.273 32.500 0.191 0.000 1.334 196 K HN -0.100 nan 8.250 nan 0.000 0.516 197 N N -0.368 118.368 118.700 0.060 0.000 2.629 197 N HA 0.414 5.144 4.740 -0.017 0.000 0.279 197 N C -1.074 174.469 175.510 0.055 0.000 1.344 197 N CA -0.426 52.611 53.050 -0.022 0.000 0.789 197 N CB 1.815 40.231 38.487 -0.119 0.000 1.508 197 N HN 0.467 nan 8.380 nan 0.000 0.516 198 Y N -2.620 117.671 120.300 -0.014 0.000 2.669 198 Y HA 0.787 5.328 4.550 -0.015 0.000 0.335 198 Y C -1.108 174.767 175.900 -0.042 0.000 1.116 198 Y CA -1.167 56.923 58.100 -0.017 0.000 1.081 198 Y CB 0.737 39.193 38.460 -0.007 0.000 1.297 198 Y HN 0.176 nan 8.280 nan 0.000 0.484 199 V N 0.976 121.043 119.914 0.255 0.000 2.709 199 V HA 0.785 4.895 4.120 -0.017 0.000 0.308 199 V C -1.077 175.068 176.094 0.084 0.000 1.062 199 V CA 0.132 62.519 62.300 0.145 0.000 0.901 199 V CB 1.686 33.608 31.823 0.165 0.000 1.003 199 V HN 1.192 nan 8.190 nan 0.000 0.425 200 T N 4.229 118.711 114.554 -0.120 0.000 2.841 200 T HA 0.965 5.304 4.350 -0.017 0.000 0.296 200 T C -0.841 173.450 174.700 -0.681 0.000 1.166 200 T CA 0.242 61.992 62.100 -0.582 0.000 1.007 200 T CB 1.771 70.435 68.868 -0.339 0.000 1.253 200 T HN 2.029 nan 8.240 nan 0.000 0.511 201 A N 0.043 122.297 122.820 -0.944 0.000 2.489 201 A HA 0.710 5.020 4.320 -0.017 0.000 0.293 201 A C -0.713 176.595 177.584 -0.460 0.000 1.004 201 A CA -0.284 51.412 52.037 -0.569 0.000 0.626 201 A CB 0.454 19.281 19.000 -0.288 0.000 1.345 201 A HN 1.308 nan 8.150 nan 0.000 0.447 202 G N 0.088 108.713 108.800 -0.293 0.000 2.557 202 G HA2 0.609 4.559 3.960 -0.017 0.000 0.310 202 G HA3 0.609 4.559 3.960 -0.017 0.000 0.310 202 G C -1.146 173.802 174.900 0.079 0.000 1.328 202 G CA -0.383 44.642 45.100 -0.126 0.000 0.945 202 G HN 0.543 nan 8.290 nan 0.000 0.494 203 I N 1.935 122.593 120.570 0.147 0.000 2.365 203 I HA 0.381 4.541 4.170 -0.017 0.000 0.291 203 I C 0.135 176.369 176.117 0.194 0.000 1.004 203 I CA -0.319 61.074 61.300 0.154 0.000 1.311 203 I CB 1.514 39.618 38.000 0.174 0.000 1.401 203 I HN 0.209 nan 8.210 nan 0.000 0.491 204 L N 6.408 127.710 121.223 0.131 0.000 2.346 204 L HA 0.689 5.018 4.340 -0.017 0.000 0.276 204 L C -0.913 175.977 176.870 0.033 0.000 1.006 204 L CA -0.960 53.944 54.840 0.106 0.000 0.817 204 L CB 1.992 44.078 42.059 0.046 0.000 1.272 204 L HN 0.167 nan 8.230 nan 0.000 0.421 205 V N 2.458 122.401 119.914 0.048 0.000 2.443 205 V HA 0.239 4.348 4.120 -0.017 0.000 0.293 205 V C 0.043 176.140 176.094 0.004 0.000 1.021 205 V CA -0.330 61.941 62.300 -0.049 0.000 0.848 205 V CB 1.307 33.004 31.823 -0.210 0.000 0.998 205 V HN 0.913 nan 8.190 nan 0.000 0.424 206 Q N 3.530 123.318 119.800 -0.020 0.000 2.461 206 Q HA -0.289 4.041 4.340 -0.017 0.000 0.273 206 Q C 1.237 177.236 176.000 -0.002 0.000 1.163 206 Q CA 0.975 56.774 55.803 -0.008 0.000 0.929 206 Q CB -1.313 27.427 28.738 0.003 0.000 1.334 206 Q HN 1.568 nan 8.270 nan 0.000 0.499 207 G N -1.304 107.489 108.800 -0.012 0.000 2.213 207 G HA2 -0.217 3.733 3.960 -0.017 0.000 0.236 207 G HA3 -0.217 3.733 3.960 -0.017 0.000 0.236 207 G C -0.208 174.681 174.900 -0.018 0.000 0.991 207 G CA 0.151 45.234 45.100 -0.030 0.000 0.629 207 G HN 0.374 nan 8.290 nan 0.000 0.517 208 D N -0.235 120.183 120.400 0.031 0.000 2.419 208 D HA 0.496 5.126 4.640 -0.017 0.000 0.234 208 D C 0.515 176.888 176.300 0.120 0.000 1.014 208 D CA -0.229 53.808 54.000 0.062 0.000 0.919 208 D CB 1.535 42.378 40.800 0.071 0.000 1.366 208 D HN 0.180 nan 8.370 nan 0.000 0.490 209 C N 1.593 120.972 119.300 0.132 0.000 2.590 209 C HA 0.023 4.473 4.460 -0.017 0.000 0.411 209 C C 0.455 175.561 174.990 0.193 0.000 1.420 209 C CA -0.251 58.873 59.018 0.176 0.000 1.643 209 C CB -1.709 26.131 27.740 0.167 0.000 2.528 209 C HN 0.351 nan 8.230 nan 0.000 0.606 210 F N 3.648 123.636 119.950 0.064 0.000 2.385 210 F HA 0.341 4.860 4.527 -0.013 0.000 0.360 210 F C 0.404 176.236 175.800 0.055 0.000 1.122 210 F CA -0.334 57.696 58.000 0.051 0.000 1.090 210 F CB 0.334 39.360 39.000 0.043 0.000 1.150 210 F HN 0.664 nan 8.300 nan 0.000 0.472 211 E N 3.630 123.517 120.200 -0.523 0.000 2.266 211 E HA 0.449 4.788 4.350 -0.017 0.000 0.277 211 E C 0.787 177.075 176.600 -0.520 0.000 1.018 211 E CA 0.370 56.558 56.400 -0.354 0.000 0.840 211 E CB 1.057 30.629 29.700 -0.213 0.000 1.082 211 E HN 0.980 nan 8.360 nan 0.000 0.395 212 G N 2.406 111.089 108.800 -0.194 0.000 2.157 212 G HA2 -0.298 3.652 3.960 -0.017 0.000 0.248 212 G HA3 -0.298 3.652 3.960 -0.017 0.000 0.248 212 G C 0.255 175.194 174.900 0.064 0.000 0.979 212 G CA 0.065 45.105 45.100 -0.099 0.000 0.650 212 G HN 0.794 nan 8.290 nan 0.000 0.529 213 A N 0.100 123.036 122.820 0.194 0.000 2.462 213 A HA 0.558 4.868 4.320 -0.017 0.000 0.243 213 A C 0.638 178.316 177.584 0.156 0.000 1.076 213 A CA 0.483 52.724 52.037 0.340 0.000 0.773 213 A CB 0.303 19.547 19.000 0.407 0.000 1.010 213 A HN 0.420 nan 8.150 nan 0.000 0.493 214 K N 1.534 122.007 120.400 0.121 0.000 2.248 214 K HA 0.458 4.768 4.320 -0.017 0.000 0.281 214 K C -1.117 175.497 176.600 0.024 0.000 1.054 214 K CA -0.260 56.066 56.287 0.066 0.000 0.903 214 K CB 1.289 33.825 32.500 0.060 0.000 1.077 214 K HN 0.417 nan 8.250 nan 0.000 0.474 215 V N 3.653 123.562 119.914 -0.009 0.000 2.495 215 V HA 0.375 4.484 4.120 -0.017 0.000 0.298 215 V C -0.296 175.826 176.094 0.046 0.000 1.031 215 V CA -0.974 61.272 62.300 -0.089 0.000 0.871 215 V CB 1.761 33.313 31.823 -0.452 0.000 0.988 215 V HN 0.412 nan 8.190 nan 0.000 0.432 216 V N 5.498 125.411 119.914 -0.002 0.000 2.656 216 V HA 0.531 4.641 4.120 -0.017 0.000 0.307 216 V C -0.674 175.350 176.094 -0.115 0.000 1.051 216 V CA -0.643 61.620 62.300 -0.062 0.000 0.893 216 V CB 2.001 33.797 31.823 -0.045 0.000 0.999 216 V HN 0.703 nan 8.190 nan 0.000 0.426 217 L N 5.468 126.487 121.223 -0.341 0.000 2.296 217 L HA 0.654 4.984 4.340 -0.017 0.000 0.286 217 L C -0.329 176.467 176.870 -0.124 0.000 1.023 217 L CA 0.222 54.898 54.840 -0.274 0.000 0.812 217 L CB 1.163 42.825 42.059 -0.661 0.000 1.223 217 L HN 0.611 nan 8.230 nan 0.000 0.421 218 K N 2.455 122.865 120.400 0.017 0.000 2.395 218 K HA 0.788 5.098 4.320 -0.017 0.000 0.247 218 K C -1.184 175.472 176.600 0.093 0.000 0.973 218 K CA -0.781 55.527 56.287 0.035 0.000 0.828 218 K CB 2.154 34.657 32.500 0.006 0.000 1.272 218 K HN 0.637 nan 8.250 nan 0.000 0.439 219 S N -0.569 115.138 115.700 0.012 0.000 2.750 219 S HA 0.510 4.970 4.470 -0.017 0.000 0.276 219 S C 0.399 174.945 174.600 -0.090 0.000 1.165 219 S CA -0.169 57.967 58.200 -0.107 0.000 1.047 219 S CB 1.183 64.247 63.200 -0.226 0.000 1.056 219 S HN 0.960 nan 8.310 nan 0.000 0.481 220 G N 1.596 110.343 108.800 -0.087 0.000 2.143 220 G HA2 0.170 4.120 3.960 -0.017 0.000 0.248 220 G HA3 0.170 4.120 3.960 -0.017 0.000 0.248 220 G C 1.294 176.169 174.900 -0.042 0.000 0.991 220 G CA 0.719 45.780 45.100 -0.064 0.000 0.689 220 G HN 2.490 nan 8.290 nan 0.000 0.522 221 G N -0.987 107.794 108.800 -0.033 0.000 2.234 221 G HA2 -0.140 3.810 3.960 -0.017 0.000 0.235 221 G HA3 -0.140 3.810 3.960 -0.017 0.000 0.235 221 G C 0.347 175.234 174.900 -0.022 0.000 0.997 221 G CA 1.125 46.211 45.100 -0.024 0.000 0.623 221 G HN 1.839 nan 8.290 nan 0.000 0.514 222 K N 0.906 121.291 120.400 -0.025 0.000 2.164 222 K HA 0.694 5.004 4.320 -0.017 0.000 0.258 222 K C -0.097 176.488 176.600 -0.026 0.000 0.951 222 K CA -0.818 55.454 56.287 -0.024 0.000 0.844 222 K CB 2.324 34.810 32.500 -0.023 0.000 1.099 222 K HN 0.206 nan 8.250 nan 0.000 0.435 223 E N 1.951 122.130 120.200 -0.033 0.000 2.465 223 E HA -0.059 4.281 4.350 -0.017 0.000 0.260 223 E C -0.089 176.476 176.600 -0.058 0.000 0.980 223 E CA -0.143 56.225 56.400 -0.053 0.000 0.927 223 E CB 0.681 30.348 29.700 -0.056 0.000 0.934 223 E HN 0.542 nan 8.360 nan 0.000 0.459 224 V N 3.236 123.099 119.914 -0.085 0.000 3.570 224 V HA 0.386 4.495 4.120 -0.017 0.000 0.257 224 V C 0.240 176.237 176.094 -0.163 0.000 1.272 224 V CA 0.697 62.953 62.300 -0.074 0.000 1.079 224 V CB 0.321 32.151 31.823 0.011 0.000 0.829 224 V HN 0.737 nan 8.190 nan 0.000 0.454 225 A N -0.032 122.614 122.820 -0.291 0.000 2.544 225 A HA 0.798 5.108 4.320 -0.017 0.000 0.291 225 A C -0.797 176.514 177.584 -0.455 0.000 1.055 225 A CA 0.256 52.061 52.037 -0.387 0.000 0.651 225 A CB 1.392 20.043 19.000 -0.582 0.000 1.296 225 A HN 0.612 nan 8.150 nan 0.000 0.431 226 S N -0.711 114.858 115.700 -0.219 0.000 2.565 226 S HA 1.027 5.487 4.470 -0.017 0.000 0.269 226 S C -0.577 174.176 174.600 0.255 0.000 1.153 226 S CA 0.079 58.280 58.200 0.001 0.000 0.835 226 S CB 1.188 64.380 63.200 -0.013 0.000 1.122 226 S HN 2.714 nan 8.310 nan 0.000 0.462 227 A N 0.957 123.948 122.820 0.285 0.000 2.566 227 A HA 0.769 5.079 4.320 -0.017 0.000 0.290 227 A C -1.814 175.831 177.584 0.100 0.000 1.071 227 A CA -0.908 51.247 52.037 0.197 0.000 0.658 227 A CB 0.981 20.121 19.000 0.233 0.000 1.285 227 A HN 0.833 nan 8.150 nan 0.000 0.427 228 E N 0.939 121.182 120.200 0.072 0.000 2.183 228 E HA 0.517 4.857 4.350 -0.017 0.000 0.271 228 E C -0.355 176.278 176.600 0.056 0.000 0.919 228 E CA -0.636 55.798 56.400 0.057 0.000 0.781 228 E CB 1.878 31.604 29.700 0.044 0.000 1.140 228 E HN 0.791 nan 8.360 nan 0.000 0.402 229 T N 0.632 115.229 114.554 0.072 0.000 2.932 229 T HA 0.046 4.386 4.350 -0.017 0.000 0.312 229 T C 0.463 175.181 174.700 0.030 0.000 1.071 229 T CA -0.846 61.302 62.100 0.081 0.000 1.128 229 T CB 0.351 69.297 68.868 0.130 0.000 0.984 229 T HN 0.506 nan 8.240 nan 0.000 0.549 230 N N 1.408 120.115 118.700 0.011 0.000 2.374 230 N HA 0.165 4.895 4.740 -0.017 0.000 0.284 230 N C 0.784 176.274 175.510 -0.032 0.000 1.280 230 N CA -1.315 51.734 53.050 -0.001 0.000 0.963 230 N CB -0.306 38.160 38.487 -0.036 0.000 1.141 230 N HN 0.717 nan 8.380 nan 0.000 0.565 231 F N -2.974 116.908 119.950 -0.113 0.000 2.641 231 F HA 0.297 4.821 4.527 -0.004 0.000 0.298 231 F C 0.847 176.495 175.800 -0.253 0.000 1.146 231 F CA 0.040 57.909 58.000 -0.218 0.000 1.464 231 F CB -0.567 38.249 39.000 -0.305 0.000 1.101 231 F HN 0.249 nan 8.300 nan 0.000 0.585 232 F N 0.959 120.604 119.950 -0.508 0.000 2.695 232 F HA 0.388 4.905 4.527 -0.016 0.000 0.303 232 F C 1.868 177.596 175.800 -0.120 0.000 1.091 232 F CA 0.280 58.078 58.000 -0.337 0.000 1.300 232 F CB 0.400 39.121 39.000 -0.465 0.000 1.071 232 F HN 0.189 nan 8.300 nan 0.000 0.578 233 G N 1.145 109.980 108.800 0.058 0.000 2.160 233 G HA2 -0.276 3.673 3.960 -0.017 0.000 0.251 233 G HA3 -0.276 3.673 3.960 -0.017 0.000 0.251 233 G C -0.067 174.885 174.900 0.086 0.000 1.008 233 G CA -0.043 45.123 45.100 0.110 0.000 0.724 233 G HN 0.418 nan 8.290 nan 0.000 0.514 234 E N -0.872 119.334 120.200 0.011 0.000 2.227 234 E HA 0.736 5.076 4.350 -0.017 0.000 0.268 234 E C -0.122 176.455 176.600 -0.037 0.000 0.990 234 E CA -0.778 55.569 56.400 -0.089 0.000 0.856 234 E CB 1.280 30.857 29.700 -0.206 0.000 1.159 234 E HN 0.573 nan 8.360 nan 0.000 0.401 235 F N -0.898 118.917 119.950 -0.223 0.000 2.626 235 F HA 0.677 5.193 4.527 -0.018 0.000 0.311 235 F C -1.180 174.362 175.800 -0.431 0.000 1.088 235 F CA -1.152 56.640 58.000 -0.347 0.000 0.949 235 F CB 1.630 40.368 39.000 -0.436 0.000 1.322 235 F HN 0.206 nan 8.300 nan 0.000 0.461 236 K N 3.105 123.285 120.400 -0.366 0.000 2.652 236 K HA 0.436 4.746 4.320 -0.017 0.000 0.249 236 K C -2.382 174.103 176.600 -0.192 0.000 0.986 236 K CA -0.421 55.644 56.287 -0.372 0.000 0.867 236 K CB 1.139 33.416 32.500 -0.371 0.000 1.201 236 K HN 0.778 nan 8.250 nan 0.000 0.450 237 F N 3.334 123.377 119.950 0.155 0.000 2.313 237 F HA 0.223 4.740 4.527 -0.016 0.000 0.369 237 F C 0.798 176.644 175.800 0.077 0.000 1.109 237 F CA -0.773 57.285 58.000 0.097 0.000 1.132 237 F CB 0.923 39.977 39.000 0.089 0.000 1.291 237 F HN 0.467 nan 8.300 nan 0.000 0.496 238 D N 1.857 122.389 120.400 0.220 0.000 2.539 238 D HA 0.478 5.108 4.640 -0.017 0.000 0.276 238 D C 0.500 176.852 176.300 0.086 0.000 1.206 238 D CA 0.415 54.538 54.000 0.206 0.000 1.081 238 D CB 1.546 42.485 40.800 0.232 0.000 1.142 238 D HN 0.591 nan 8.370 nan 0.000 0.595 239 A N -0.079 122.826 122.820 0.142 0.000 2.822 239 A HA -0.198 4.112 4.320 -0.017 0.000 0.287 239 A C -0.061 177.558 177.584 0.058 0.000 1.479 239 A CA 0.697 52.772 52.037 0.063 0.000 0.779 239 A CB -2.264 16.572 19.000 -0.272 0.000 1.022 239 A HN 0.364 nan 8.150 nan 0.000 0.532 240 L N 0.507 121.770 121.223 0.066 0.000 2.312 240 L HA 0.395 4.725 4.340 -0.017 0.000 0.281 240 L C 0.473 177.414 176.870 0.119 0.000 1.070 240 L CA -0.856 54.006 54.840 0.037 0.000 0.805 240 L CB 0.806 42.765 42.059 -0.166 0.000 1.174 240 L HN 0.301 nan 8.230 nan 0.000 0.434 241 D N 1.543 122.064 120.400 0.202 0.000 2.354 241 D HA 0.134 4.763 4.640 -0.017 0.000 0.247 241 D C -0.079 176.349 176.300 0.212 0.000 1.138 241 D CA -0.326 53.775 54.000 0.169 0.000 0.958 241 D CB 0.809 41.690 40.800 0.135 0.000 1.144 241 D HN 0.397 nan 8.370 nan 0.000 0.458 242 N N -0.167 118.608 118.700 0.125 0.000 2.441 242 N HA 0.404 5.134 4.740 -0.017 0.000 0.251 242 N C 0.615 176.177 175.510 0.086 0.000 1.242 242 N CA 0.347 53.462 53.050 0.108 0.000 0.898 242 N CB 1.084 39.601 38.487 0.050 0.000 1.100 242 N HN 0.623 nan 8.380 nan 0.000 0.443 243 G N -0.230 108.615 108.800 0.075 0.000 2.340 243 G HA2 0.010 3.960 3.960 -0.017 0.000 0.282 243 G HA3 0.010 3.960 3.960 -0.017 0.000 0.282 243 G C -1.698 173.166 174.900 -0.059 0.000 1.312 243 G CA -0.784 44.280 45.100 -0.059 0.000 0.942 243 G HN 0.554 nan 8.290 nan 0.000 0.495 244 E N -0.622 119.450 120.200 -0.212 0.000 2.191 244 E HA 0.717 5.056 4.350 -0.017 0.000 0.274 244 E C -1.294 175.126 176.600 -0.301 0.000 0.948 244 E CA -0.729 55.603 56.400 -0.114 0.000 0.802 244 E CB 1.254 30.911 29.700 -0.071 0.000 1.137 244 E HN 0.454 nan 8.360 nan 0.000 0.397 245 Y N 0.540 120.851 120.300 0.020 0.000 2.638 245 Y HA 0.426 4.966 4.550 -0.016 0.000 0.339 245 Y C -0.235 175.683 175.900 0.030 0.000 1.084 245 Y CA -0.847 57.266 58.100 0.021 0.000 1.068 245 Y CB 2.546 41.028 38.460 0.037 0.000 1.294 245 Y HN 0.330 nan 8.280 nan 0.000 0.480 246 T N 1.552 116.226 114.554 0.201 0.000 2.848 246 T HA 0.573 4.913 4.350 -0.017 0.000 0.285 246 T C -1.289 173.489 174.700 0.129 0.000 0.995 246 T CA -0.632 61.543 62.100 0.124 0.000 0.970 246 T CB 1.335 70.237 68.868 0.058 0.000 0.976 246 T HN 0.316 nan 8.240 nan 0.000 0.441 247 V N 3.785 123.785 119.914 0.143 0.000 2.398 247 V HA 0.419 4.529 4.120 -0.017 0.000 0.286 247 V C -0.095 176.067 176.094 0.113 0.000 1.026 247 V CA -0.680 61.712 62.300 0.154 0.000 0.868 247 V CB 1.458 33.435 31.823 0.258 0.000 0.982 247 V HN 0.841 nan 8.190 nan 0.000 0.443 248 E N 5.459 125.697 120.200 0.063 0.000 2.165 248 E HA 0.605 4.945 4.350 -0.017 0.000 0.266 248 E C -1.170 175.457 176.600 0.047 0.000 0.889 248 E CA -0.468 55.966 56.400 0.057 0.000 0.756 248 E CB 2.552 32.266 29.700 0.024 0.000 1.131 248 E HN 0.533 nan 8.360 nan 0.000 0.411 249 I N 1.803 122.434 120.570 0.102 0.000 2.530 249 I HA 0.334 4.494 4.170 -0.017 0.000 0.297 249 I C -0.418 175.746 176.117 0.079 0.000 1.011 249 I CA -0.636 60.709 61.300 0.075 0.000 1.107 249 I CB 1.763 39.828 38.000 0.108 0.000 1.285 249 I HN 0.388 nan 8.210 nan 0.000 0.436 250 D N 5.041 125.474 120.400 0.056 0.000 2.686 250 D HA 0.671 5.300 4.640 -0.017 0.000 0.249 250 D C -1.512 174.814 176.300 0.044 0.000 1.260 250 D CA -0.147 53.880 54.000 0.045 0.000 0.910 250 D CB 2.306 43.131 40.800 0.042 0.000 1.323 250 D HN 0.672 nan 8.370 nan 0.000 0.561 251 A N 3.066 125.868 122.820 -0.029 0.000 2.517 251 A HA 0.471 4.781 4.320 -0.017 0.000 0.297 251 A C -0.086 177.308 177.584 -0.317 0.000 1.050 251 A CA -0.512 51.434 52.037 -0.153 0.000 0.694 251 A CB 1.441 20.267 19.000 -0.290 0.000 1.277 251 A HN 0.521 nan 8.150 nan 0.000 0.400 252 D N 1.093 121.308 120.400 -0.307 0.000 2.751 252 D HA -0.095 4.534 4.640 -0.017 0.000 0.233 252 D C 1.261 177.495 176.300 -0.110 0.000 1.149 252 D CA 3.118 56.983 54.000 -0.226 0.000 0.682 252 D CB -1.014 39.532 40.800 -0.424 0.000 1.068 252 D HN 2.396 nan 8.370 nan 0.000 0.429 253 G N -0.933 107.834 108.800 -0.055 0.000 2.162 253 G HA2 -0.368 3.582 3.960 -0.017 0.000 0.260 253 G HA3 -0.368 3.582 3.960 -0.017 0.000 0.260 253 G C 0.393 175.275 174.900 -0.031 0.000 0.976 253 G CA 0.763 45.847 45.100 -0.028 0.000 0.655 253 G HN 0.606 nan 8.290 nan 0.000 0.533 254 K N 0.359 120.728 120.400 -0.052 0.000 2.208 254 K HA 0.704 5.013 4.320 -0.017 0.000 0.247 254 K C 0.150 176.752 176.600 0.003 0.000 0.953 254 K CA 0.004 56.275 56.287 -0.027 0.000 0.837 254 K CB 1.766 34.238 32.500 -0.048 0.000 1.131 254 K HN 0.394 nan 8.250 nan 0.000 0.431 255 S N 0.868 116.591 115.700 0.038 0.000 2.542 255 S HA 0.582 5.041 4.470 -0.017 0.000 0.293 255 S C -1.488 173.196 174.600 0.141 0.000 1.089 255 S CA -0.795 57.446 58.200 0.068 0.000 0.961 255 S CB 1.050 64.271 63.200 0.036 0.000 1.062 255 S HN 0.633 nan 8.310 nan 0.000 0.483 256 Y N 1.089 121.392 120.300 0.004 0.000 2.513 256 Y HA 0.622 5.162 4.550 -0.016 0.000 0.340 256 Y C -1.032 174.883 175.900 0.024 0.000 1.055 256 Y CA -0.083 58.028 58.100 0.018 0.000 1.020 256 Y CB 1.991 40.469 38.460 0.030 0.000 1.301 256 Y HN 1.224 nan 8.280 nan 0.000 0.453 257 S N 3.779 119.244 115.700 -0.392 0.000 2.537 257 S HA 0.735 5.195 4.470 -0.017 0.000 0.270 257 S C -2.016 172.376 174.600 -0.347 0.000 1.142 257 S CA -0.652 57.434 58.200 -0.189 0.000 0.870 257 S CB 2.451 65.594 63.200 -0.096 0.000 1.112 257 S HN 0.707 nan 8.310 nan 0.000 0.466 258 D N 0.571 120.919 120.400 -0.087 0.000 2.663 258 D HA 0.551 5.181 4.640 -0.017 0.000 0.233 258 D C -0.720 175.616 176.300 0.061 0.000 1.240 258 D CA -0.071 53.907 54.000 -0.037 0.000 0.774 258 D CB 2.178 43.007 40.800 0.048 0.000 1.443 258 D HN 0.815 nan 8.370 nan 0.000 0.441 259 T N -1.115 113.470 114.554 0.052 0.000 2.913 259 T HA 0.637 4.977 4.350 -0.017 0.000 0.287 259 T C -0.333 174.432 174.700 0.107 0.000 1.008 259 T CA -0.662 61.484 62.100 0.078 0.000 1.067 259 T CB 1.364 70.260 68.868 0.046 0.000 0.996 259 T HN 0.294 nan 8.240 nan 0.000 0.513 260 V N 2.343 122.341 119.914 0.141 0.000 2.733 260 V HA 0.609 4.718 4.120 -0.017 0.000 0.306 260 V C -1.177 175.017 176.094 0.166 0.000 1.084 260 V CA -0.754 61.632 62.300 0.144 0.000 0.905 260 V CB 2.063 33.983 31.823 0.161 0.000 1.010 260 V HN 0.953 nan 8.190 nan 0.000 0.424 261 V N 7.861 127.842 119.914 0.112 0.000 2.347 261 V HA 0.519 4.629 4.120 -0.017 0.000 0.280 261 V C -0.196 175.954 176.094 0.094 0.000 1.021 261 V CA -0.554 61.809 62.300 0.104 0.000 0.847 261 V CB 1.486 33.340 31.823 0.053 0.000 0.990 261 V HN 0.656 nan 8.190 nan 0.000 0.444 262 I N 4.331 124.989 120.570 0.146 0.000 2.312 262 I HA 0.392 4.551 4.170 -0.017 0.000 0.290 262 I C -0.232 175.926 176.117 0.068 0.000 1.008 262 I CA -0.056 61.304 61.300 0.100 0.000 1.226 262 I CB 1.243 39.343 38.000 0.166 0.000 1.371 262 I HN 0.661 nan 8.210 nan 0.000 0.468 263 D N 6.245 126.656 120.400 0.018 0.000 2.552 263 D HA 0.201 4.830 4.640 -0.017 0.000 0.285 263 D C -0.252 176.037 176.300 -0.018 0.000 1.206 263 D CA -0.146 53.858 54.000 0.006 0.000 0.826 263 D CB 0.288 41.089 40.800 0.002 0.000 1.179 263 D HN 0.423 nan 8.370 nan 0.000 0.508 264 D N 1.321 121.708 120.400 -0.022 0.000 2.870 264 D HA -0.191 4.439 4.640 -0.017 0.000 0.228 264 D C -0.451 175.801 176.300 -0.080 0.000 1.147 264 D CA 0.976 54.948 54.000 -0.048 0.000 0.757 264 D CB -0.549 40.226 40.800 -0.042 0.000 1.091 264 D HN 0.546 nan 8.370 nan 0.000 0.429 265 K N -0.673 119.671 120.400 -0.094 0.000 2.551 265 K HA 0.506 4.815 4.320 -0.017 0.000 0.269 265 K C -0.815 175.659 176.600 -0.210 0.000 0.949 265 K CA -0.638 55.565 56.287 -0.140 0.000 0.849 265 K CB 2.042 34.478 32.500 -0.106 0.000 1.411 265 K HN -0.186 nan 8.250 nan 0.000 0.432 266 S N 1.043 116.537 115.700 -0.342 0.000 2.525 266 S HA 0.476 4.936 4.470 -0.017 0.000 0.290 266 S C -0.556 173.788 174.600 -0.426 0.000 1.152 266 S CA -0.795 57.041 58.200 -0.607 0.000 1.072 266 S CB 1.400 63.785 63.200 -1.359 0.000 1.027 266 S HN 0.266 nan 8.310 nan 0.000 0.500 267 V N 2.593 122.313 119.914 -0.323 0.000 2.513 267 V HA 0.426 4.536 4.120 -0.017 0.000 0.299 267 V C -0.520 175.505 176.094 -0.114 0.000 1.035 267 V CA -0.778 61.426 62.300 -0.160 0.000 0.889 267 V CB 1.913 33.695 31.823 -0.069 0.000 0.988 267 V HN 0.856 nan 8.190 nan 0.000 0.440 268 D N 3.311 123.654 120.400 -0.094 0.000 2.440 268 D HA 0.368 4.998 4.640 -0.017 0.000 0.239 268 D C 0.587 176.829 176.300 -0.097 0.000 1.084 268 D CA -0.357 53.577 54.000 -0.110 0.000 0.843 268 D CB 1.428 42.149 40.800 -0.131 0.000 1.097 268 D HN 0.390 nan 8.370 nan 0.000 0.531 269 L N 3.234 124.402 121.223 -0.092 0.000 2.610 269 L HA 0.262 4.592 4.340 -0.017 0.000 0.232 269 L C 1.616 178.441 176.870 -0.075 0.000 1.149 269 L CA 0.338 55.158 54.840 -0.033 0.000 0.872 269 L CB -1.082 41.004 42.059 0.045 0.000 0.992 269 L HN 0.727 nan 8.230 nan 0.000 0.447 270 G N 0.356 109.048 108.800 -0.180 0.000 2.601 270 G HA2 -0.316 3.634 3.960 -0.017 0.000 0.252 270 G HA3 -0.316 3.634 3.960 -0.017 0.000 0.252 270 G C -0.312 174.415 174.900 -0.289 0.000 1.294 270 G CA -0.472 44.471 45.100 -0.261 0.000 0.912 270 G HN 0.072 nan 8.290 nan 0.000 0.574 271 F N 0.445 120.353 119.950 -0.070 0.000 2.472 271 F HA 0.525 5.040 4.527 -0.019 0.000 0.364 271 F C 1.206 176.951 175.800 -0.091 0.000 1.090 271 F CA -0.082 57.876 58.000 -0.070 0.000 1.188 271 F CB 0.805 39.776 39.000 -0.049 0.000 1.105 271 F HN 0.250 nan 8.300 nan 0.000 0.536 272 I N 5.142 125.741 120.570 0.049 0.000 2.307 272 I HA 0.178 4.338 4.170 -0.017 0.000 0.287 272 I C -0.472 175.586 176.117 -0.099 0.000 1.054 272 I CA -0.660 60.537 61.300 -0.171 0.000 1.218 272 I CB 0.622 38.367 38.000 -0.424 0.000 1.398 272 I HN 0.478 nan 8.210 nan 0.000 0.475 273 K N 7.333 127.699 120.400 -0.057 0.000 2.285 273 K HA 0.516 4.826 4.320 -0.017 0.000 0.286 273 K C -0.551 176.022 176.600 -0.044 0.000 1.072 273 K CA -0.210 56.059 56.287 -0.031 0.000 0.913 273 K CB 1.073 33.565 32.500 -0.013 0.000 1.067 273 K HN 0.492 nan 8.250 nan 0.000 0.479 274 L N 0.000 121.191 121.223 -0.054 0.000 2.949 274 L HA 0.000 4.330 4.340 -0.017 0.000 0.249 274 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 274 L CB 0.000 42.002 42.059 -0.095 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502