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 3c5z_1_D DATA FIRST_RESID 1 DATA SEQUENCE FEAQKAKANK AVDGXXXXXX XXXXXXXXXE RHFVYQFMGE cYFTNGTQRI DATA SEQUENCE RYVTRYIYNR EEYVRYDSDV GEHRAVTELG RPDAEYWNSQ PEILERTRAE DATA SEQUENCE LDTVcRHNYE GPETHTSLRR LEQPNVVISL SRTEALNHHN TLVcSVTDFY DATA SEQUENCE PAKIKVRWFR NGQEETVGVS STQLIRNGDW TFQVLVMLEM TPRRGEVYTc DATA SEQUENCE HVEHPSLKSP ITVEWKA 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.799 175.800 -0.001 0.000 0.967 1 F CA 0.000 57.965 58.000 -0.059 0.000 1.383 1 F CB 0.000 38.935 39.000 -0.108 0.000 1.145 2 E N 2.693 122.998 120.200 0.175 0.000 2.299 2 E HA 0.611 4.961 4.350 0.000 0.000 0.272 2 E C -0.206 176.525 176.600 0.218 0.000 1.043 2 E CA -0.080 56.413 56.400 0.156 0.000 0.895 2 E CB 1.096 30.863 29.700 0.112 0.000 1.011 2 E HN 0.673 nan 8.360 nan 0.000 0.432 3 A N 4.712 127.626 122.820 0.157 0.000 2.440 3 A HA 0.237 4.557 4.320 0.000 0.000 0.251 3 A C -0.097 177.584 177.584 0.161 0.000 1.089 3 A CA -0.346 51.787 52.037 0.161 0.000 0.779 3 A CB 0.434 19.502 19.000 0.114 0.000 1.022 3 A HN 0.666 nan 8.150 nan 0.000 0.492 4 Q N 0.722 120.642 119.800 0.200 0.000 2.230 4 Q HA 0.489 4.829 4.340 0.000 0.000 0.253 4 Q C -0.254 175.813 176.000 0.112 0.000 0.919 4 Q CA -0.185 55.695 55.803 0.128 0.000 0.908 4 Q CB 1.243 30.051 28.738 0.116 0.000 1.245 4 Q HN 0.715 nan 8.270 nan 0.000 0.437 5 K N 0.537 120.989 120.400 0.086 0.000 2.156 5 K HA 0.855 5.175 4.320 0.000 0.000 0.250 5 K C -1.013 175.661 176.600 0.124 0.000 0.955 5 K CA -0.978 55.376 56.287 0.110 0.000 0.855 5 K CB 1.572 34.134 32.500 0.104 0.000 1.101 5 K HN 0.455 nan 8.250 nan 0.000 0.434 6 A N 2.682 125.621 122.820 0.198 0.000 2.409 6 A HA 0.232 4.552 4.320 0.000 0.000 0.262 6 A C -0.612 177.136 177.584 0.273 0.000 1.113 6 A CA -0.514 51.693 52.037 0.283 0.000 0.790 6 A CB 0.074 19.329 19.000 0.425 0.000 1.046 6 A HN 0.727 nan 8.150 nan 0.000 0.496 7 K N 1.134 121.618 120.400 0.141 0.000 2.110 7 K HA 0.580 4.900 4.320 0.000 0.000 0.263 7 K C -0.093 176.342 176.600 -0.275 0.000 0.975 7 K CA -0.265 55.991 56.287 -0.053 0.000 0.895 7 K CB 1.842 34.305 32.500 -0.061 0.000 1.060 7 K HN 0.774 nan 8.250 nan 0.000 0.448 8 A N 2.910 125.350 122.820 -0.634 0.000 2.301 8 A HA 0.318 4.638 4.320 0.000 0.000 0.312 8 A C -0.500 176.846 177.584 -0.396 0.000 1.182 8 A CA -0.865 50.637 52.037 -0.893 0.000 0.826 8 A CB 0.402 18.614 19.000 -1.313 0.000 1.134 8 A HN 0.710 nan 8.150 nan 0.000 0.501 9 N N 1.627 120.097 118.700 -0.384 0.000 2.518 9 N HA 0.149 4.889 4.740 0.000 0.000 0.283 9 N C -0.390 174.935 175.510 -0.308 0.000 1.119 9 N CA -0.148 52.508 53.050 -0.656 0.000 0.983 9 N CB 1.289 38.749 38.487 -1.712 0.000 1.139 9 N HN 0.655 nan 8.380 nan 0.000 0.465 10 K N 0.911 121.256 120.400 -0.093 0.000 2.298 10 K HA 0.286 4.606 4.320 0.000 0.000 0.280 10 K C -0.301 176.532 176.600 0.389 0.000 1.032 10 K CA -0.465 55.893 56.287 0.117 0.000 0.958 10 K CB 0.590 33.133 32.500 0.071 0.000 0.978 10 K HN 0.617 nan 8.250 nan 0.000 0.472 11 A N 3.095 126.110 122.820 0.325 0.000 2.388 11 A HA 0.216 4.536 4.320 0.000 0.000 0.257 11 A C -0.081 177.558 177.584 0.091 0.000 1.095 11 A CA -0.666 51.544 52.037 0.289 0.000 0.791 11 A CB 0.293 19.409 19.000 0.194 0.000 1.029 11 A HN 0.633 nan 8.150 nan 0.000 0.489 12 V N 1.349 121.245 119.914 -0.029 0.000 2.572 12 V HA 0.318 4.438 4.120 0.000 0.000 0.291 12 V C 0.091 176.106 176.094 -0.133 0.000 1.039 12 V CA -0.438 61.760 62.300 -0.171 0.000 1.055 12 V CB 0.505 32.134 31.823 -0.323 0.000 0.969 12 V HN 0.878 nan 8.190 nan 0.000 0.482 13 D N 3.670 123.993 120.400 -0.129 0.000 2.372 13 D HA 0.608 5.248 4.640 0.000 0.000 0.243 13 D C 0.335 176.571 176.300 -0.107 0.000 1.121 13 D CA 0.855 54.792 54.000 -0.104 0.000 0.898 13 D CB 1.303 42.050 40.800 -0.088 0.000 1.202 13 D HN 1.067 nan 8.370 nan 0.000 0.428 31 R N 1.544 121.701 120.500 -0.571 0.000 2.287 31 R HA 0.424 4.764 4.340 0.000 0.000 0.327 31 R C -0.699 174.965 176.300 -1.059 0.000 1.109 31 R CA -0.364 55.337 56.100 -0.665 0.000 1.013 31 R CB 0.220 30.338 30.300 -0.303 0.000 1.126 31 R HN 0.288 nan 8.270 nan 0.000 0.503 32 H N 3.428 122.063 119.070 -0.726 0.000 2.476 32 H HA 0.303 4.859 4.556 0.000 0.000 0.328 32 H C -0.504 174.378 175.328 -0.744 0.000 1.073 32 H CA -0.616 55.080 56.048 -0.586 0.000 1.229 32 H CB 1.003 30.611 29.762 -0.257 0.000 1.432 32 H HN 0.317 nan 8.280 nan 0.000 0.477 33 F N 1.182 121.214 119.950 0.137 0.000 2.495 33 F HA 0.431 4.958 4.527 0.000 0.000 0.327 33 F C 0.017 175.862 175.800 0.076 0.000 1.103 33 F CA -0.997 57.042 58.000 0.066 0.000 0.949 33 F CB 1.647 40.739 39.000 0.154 0.000 1.142 33 F HN 0.086 nan 8.300 nan 0.000 0.457 34 V N 2.976 122.981 119.914 0.151 0.000 2.483 34 V HA 0.340 4.460 4.120 0.000 0.000 0.297 34 V C -1.348 174.861 176.094 0.191 0.000 1.027 34 V CA -1.044 61.340 62.300 0.141 0.000 0.855 34 V CB 1.535 33.383 31.823 0.042 0.000 0.995 34 V HN 0.694 nan 8.190 nan 0.000 0.424 35 Y N 3.791 124.204 120.300 0.187 0.000 2.377 35 Y HA 0.645 5.195 4.550 0.000 0.000 0.339 35 Y C -0.081 175.946 175.900 0.212 0.000 1.011 35 Y CA -0.234 58.022 58.100 0.259 0.000 1.093 35 Y CB 1.765 40.404 38.460 0.298 0.000 1.201 35 Y HN 0.693 nan 8.280 nan 0.000 0.455 36 Q N 7.047 126.753 119.800 -0.158 0.000 2.274 36 Q HA 0.347 4.687 4.340 0.000 0.000 0.268 36 Q C -2.214 173.769 176.000 -0.029 0.000 1.015 36 Q CA -0.713 55.094 55.803 0.007 0.000 0.775 36 Q CB 1.623 30.357 28.738 -0.006 0.000 1.256 36 Q HN 0.716 nan 8.270 nan 0.000 0.442 37 F N 5.507 125.445 119.950 -0.020 0.000 2.523 37 F HA 0.801 5.328 4.527 0.000 0.000 0.329 37 F C -1.103 174.633 175.800 -0.106 0.000 1.061 37 F CA -0.676 57.244 58.000 -0.133 0.000 0.967 37 F CB 1.725 40.668 39.000 -0.096 0.000 1.218 37 F HN 0.697 nan 8.300 nan 0.000 0.480 38 M N 3.194 121.762 119.600 -1.719 0.000 2.624 38 M HA 0.488 4.968 4.480 0.000 0.000 0.286 38 M C -1.790 173.896 176.300 -1.023 0.000 1.095 38 M CA -0.782 53.856 55.300 -1.103 0.000 0.865 38 M CB 1.382 33.711 32.600 -0.451 0.000 1.762 38 M HN 0.867 nan 8.290 nan 0.000 0.527 39 G N 1.914 110.401 108.800 -0.521 0.000 2.605 39 G HA2 0.630 4.590 3.960 0.000 0.000 0.304 39 G HA3 0.630 4.590 3.960 0.000 0.000 0.304 39 G C -1.330 173.528 174.900 -0.069 0.000 1.333 39 G CA -0.351 44.619 45.100 -0.217 0.000 0.973 39 G HN 0.782 nan 8.290 nan 0.000 0.507 40 E N 0.600 120.715 120.200 -0.141 0.000 2.277 40 E HA 0.479 4.829 4.350 0.000 0.000 0.274 40 E C -0.724 175.790 176.600 -0.144 0.000 1.022 40 E CA -0.458 55.814 56.400 -0.212 0.000 0.853 40 E CB 1.992 31.498 29.700 -0.323 0.000 1.086 40 E HN 0.367 nan 8.360 nan 0.000 0.397 41 c N 2.912 121.308 118.600 -0.339 0.000 2.383 41 c HA 0.318 4.888 4.570 0.000 0.000 0.330 41 c C -1.178 172.395 174.090 -0.862 0.000 1.168 41 c CA -0.921 55.151 56.329 -0.429 0.000 1.374 41 c CB -0.672 41.593 42.510 -0.409 0.000 2.014 41 c HN 0.644 nan 8.230 nan 0.000 0.439 42 Y N 2.329 122.348 120.300 -0.468 0.000 2.367 42 Y HA 0.523 5.073 4.550 0.000 0.000 0.342 42 Y C 0.044 175.674 175.900 -0.450 0.000 0.979 42 Y CA -0.501 57.399 58.100 -0.334 0.000 1.161 42 Y CB 0.265 38.636 38.460 -0.149 0.000 1.155 42 Y HN 0.553 nan 8.280 nan 0.000 0.503 43 F N 1.772 121.782 119.950 0.101 0.000 2.388 43 F HA 0.432 4.959 4.527 0.000 0.000 0.358 43 F C 0.296 176.097 175.800 0.000 0.000 1.122 43 F CA -0.780 57.209 58.000 -0.020 0.000 1.056 43 F CB 1.272 40.178 39.000 -0.158 0.000 1.155 43 F HN 0.279 nan 8.300 nan 0.000 0.461 44 T N 3.391 118.020 114.554 0.125 0.000 2.794 44 T HA 0.197 4.547 4.350 0.000 0.000 0.280 44 T C 0.218 174.947 174.700 0.048 0.000 0.987 44 T CA -0.741 61.409 62.100 0.083 0.000 0.993 44 T CB 0.703 69.601 68.868 0.050 0.000 0.939 44 T HN 0.794 nan 8.240 nan 0.000 0.449 45 N N 2.334 121.062 118.700 0.047 0.000 2.696 45 N HA -0.253 4.487 4.740 0.000 0.000 0.256 45 N C 0.812 176.322 175.510 -0.000 0.000 1.031 45 N CA 0.363 53.429 53.050 0.028 0.000 0.730 45 N CB -0.997 37.500 38.487 0.017 0.000 0.894 45 N HN 1.226 nan 8.380 nan 0.000 0.544 46 G N 0.422 109.218 108.800 -0.007 0.000 2.561 46 G HA2 -0.426 3.534 3.960 0.000 0.000 0.289 46 G HA3 -0.426 3.534 3.960 0.000 0.000 0.289 46 G C 0.570 175.214 174.900 -0.426 0.000 1.169 46 G CA 0.955 45.969 45.100 -0.142 0.000 0.980 46 G HN 0.683 nan 8.290 nan 0.000 0.550 47 T N 0.211 114.559 114.554 -0.345 0.000 3.065 47 T HA 0.121 4.471 4.350 0.000 0.000 0.252 47 T C 2.007 176.665 174.700 -0.070 0.000 1.099 47 T CA 1.755 63.704 62.100 -0.252 0.000 1.063 47 T CB -0.213 68.568 68.868 -0.144 0.000 0.948 47 T HN 0.704 nan 8.240 nan 0.000 0.506 48 Q N 2.261 122.032 119.800 -0.048 0.000 1.943 48 Q HA -0.101 4.239 4.340 0.000 0.000 0.213 48 Q C 1.161 177.163 176.000 0.003 0.000 1.017 48 Q CA 1.724 57.521 55.803 -0.011 0.000 0.874 48 Q CB -0.147 28.588 28.738 -0.005 0.000 0.960 48 Q HN 0.510 nan 8.270 nan 0.000 0.417 49 R N 0.032 120.537 120.500 0.009 0.000 2.393 49 R HA 0.602 4.942 4.340 0.000 0.000 0.310 49 R C -1.098 175.218 176.300 0.027 0.000 0.968 49 R CA -0.328 55.782 56.100 0.017 0.000 0.867 49 R CB 0.649 30.957 30.300 0.013 0.000 1.124 49 R HN 0.384 nan 8.270 nan 0.000 0.450 50 I N 3.691 124.276 120.570 0.025 0.000 2.582 50 I HA 0.424 4.594 4.170 0.000 0.000 0.292 50 I C -0.610 175.520 176.117 0.022 0.000 1.066 50 I CA -0.927 60.376 61.300 0.006 0.000 1.053 50 I CB 2.322 40.341 38.000 0.030 0.000 1.241 50 I HN 0.561 nan 8.210 nan 0.000 0.421 51 R N 4.834 125.353 120.500 0.032 0.000 2.561 51 R HA 0.448 4.788 4.340 0.000 0.000 0.297 51 R C -2.064 174.368 176.300 0.219 0.000 0.969 51 R CA -0.590 55.563 56.100 0.090 0.000 0.879 51 R CB 1.910 32.215 30.300 0.008 0.000 1.178 51 R HN 0.564 nan 8.270 nan 0.000 0.445 52 Y N 4.422 124.771 120.300 0.083 0.000 2.341 52 Y HA 0.505 5.056 4.550 0.000 0.000 0.338 52 Y C -1.537 174.473 175.900 0.184 0.000 0.965 52 Y CA -0.713 57.460 58.100 0.120 0.000 1.108 52 Y CB 1.547 40.083 38.460 0.127 0.000 1.180 52 Y HN 0.271 nan 8.280 nan 0.000 0.458 53 V N 5.392 125.121 119.914 -0.308 0.000 2.638 53 V HA 0.509 4.629 4.120 0.000 0.000 0.306 53 V C -0.487 175.355 176.094 -0.420 0.000 1.052 53 V CA -0.667 61.470 62.300 -0.273 0.000 0.885 53 V CB 2.061 33.876 31.823 -0.015 0.000 0.999 53 V HN 0.848 nan 8.190 nan 0.000 0.424 54 T N 2.459 116.844 114.554 -0.281 0.000 2.856 54 T HA 0.811 5.161 4.350 0.000 0.000 0.283 54 T C -0.567 174.115 174.700 -0.031 0.000 1.008 54 T CA -0.913 61.054 62.100 -0.221 0.000 0.997 54 T CB 1.683 70.559 68.868 0.013 0.000 0.992 54 T HN 0.622 nan 8.240 nan 0.000 0.454 55 R N 1.557 121.943 120.500 -0.190 0.000 2.621 55 R HA 0.513 4.853 4.340 0.000 0.000 0.292 55 R C -1.537 174.737 176.300 -0.043 0.000 0.969 55 R CA -0.854 55.242 56.100 -0.005 0.000 0.887 55 R CB 1.657 31.926 30.300 -0.051 0.000 1.180 55 R HN 0.602 nan 8.270 nan 0.000 0.450 56 Y N 2.491 122.838 120.300 0.078 0.000 2.328 56 Y HA 0.445 4.995 4.550 0.000 0.000 0.337 56 Y C -0.170 175.802 175.900 0.120 0.000 0.966 56 Y CA -0.924 57.261 58.100 0.141 0.000 1.136 56 Y CB 1.118 39.683 38.460 0.176 0.000 1.170 56 Y HN 0.367 nan 8.280 nan 0.000 0.470 57 I N 4.199 124.821 120.570 0.087 0.000 2.406 57 I HA 0.230 4.400 4.170 0.000 0.000 0.290 57 I C -1.158 174.965 176.117 0.010 0.000 0.999 57 I CA -0.867 60.504 61.300 0.118 0.000 1.124 57 I CB 1.187 39.200 38.000 0.022 0.000 1.289 57 I HN 0.442 nan 8.210 nan 0.000 0.441 58 Y N 6.697 127.002 120.300 0.008 0.000 2.334 58 Y HA 0.411 4.961 4.550 0.000 0.000 0.336 58 Y C 0.224 176.140 175.900 0.026 0.000 0.960 58 Y CA -1.089 56.980 58.100 -0.051 0.000 1.164 58 Y CB 0.681 39.021 38.460 -0.201 0.000 1.155 58 Y HN 0.617 nan 8.280 nan 0.000 0.478 59 N N 5.538 123.961 118.700 -0.462 0.000 2.667 59 N HA -0.268 4.473 4.740 0.000 0.000 0.263 59 N C 0.204 175.637 175.510 -0.130 0.000 1.038 59 N CA 1.398 54.247 53.050 -0.336 0.000 0.749 59 N CB -0.612 37.598 38.487 -0.463 0.000 0.892 59 N HN 0.957 nan 8.380 nan 0.000 0.546 60 R N -2.063 118.397 120.500 -0.066 0.000 4.023 60 R HA -0.272 4.068 4.340 0.000 0.000 0.368 60 R C -0.034 176.276 176.300 0.016 0.000 1.187 60 R CA 1.793 57.882 56.100 -0.019 0.000 1.089 60 R CB -0.988 29.299 30.300 -0.021 0.000 1.574 60 R HN 0.718 nan 8.270 nan 0.000 0.564 61 E N 1.398 121.624 120.200 0.043 0.000 2.155 61 E HA 0.156 4.506 4.350 0.000 0.000 0.264 61 E C -0.834 175.878 176.600 0.187 0.000 0.886 61 E CA -0.417 56.044 56.400 0.101 0.000 0.752 61 E CB 1.198 30.965 29.700 0.111 0.000 1.133 61 E HN 0.172 nan 8.360 nan 0.000 0.414 62 E N 4.584 124.881 120.200 0.162 0.000 2.220 62 E HA -0.045 4.305 4.350 0.000 0.000 0.272 62 E C -0.292 176.461 176.600 0.255 0.000 1.099 62 E CA -0.080 56.436 56.400 0.195 0.000 0.907 62 E CB 0.314 30.078 29.700 0.107 0.000 1.022 62 E HN 0.637 nan 8.360 nan 0.000 0.428 63 Y N 3.218 123.601 120.300 0.137 0.000 2.444 63 Y HA 0.397 4.947 4.550 0.000 0.000 0.249 63 Y C -0.547 175.422 175.900 0.114 0.000 1.134 63 Y CA -0.408 57.764 58.100 0.120 0.000 1.261 63 Y CB 0.426 38.962 38.460 0.127 0.000 1.143 63 Y HN 0.104 nan 8.280 nan 0.000 0.523 64 V N 1.614 121.332 119.914 -0.325 0.000 3.204 64 V HA 0.638 4.758 4.120 0.000 0.000 0.298 64 V C -1.071 175.067 176.094 0.074 0.000 1.328 64 V CA -1.087 61.071 62.300 -0.236 0.000 1.035 64 V CB 2.500 33.999 31.823 -0.540 0.000 1.095 64 V HN 0.414 nan 8.190 nan 0.000 0.442 65 R N 1.414 122.029 120.500 0.191 0.000 2.753 65 R HA 0.592 4.932 4.340 0.000 0.000 0.272 65 R C -2.563 173.908 176.300 0.285 0.000 1.034 65 R CA -0.857 55.413 56.100 0.283 0.000 0.869 65 R CB 1.365 31.742 30.300 0.127 0.000 1.264 65 R HN 0.735 nan 8.270 nan 0.000 0.481 66 Y N 1.732 122.099 120.300 0.111 0.000 2.341 66 Y HA 0.495 5.045 4.550 0.000 0.000 0.338 66 Y C -1.413 174.420 175.900 -0.112 0.000 0.965 66 Y CA -0.721 57.330 58.100 -0.082 0.000 1.108 66 Y CB 1.988 40.328 38.460 -0.200 0.000 1.180 66 Y HN 0.758 nan 8.280 nan 0.000 0.458 67 D N 3.042 122.956 120.400 -0.809 0.000 2.593 67 D HA 0.160 4.800 4.640 0.000 0.000 0.251 67 D C 0.490 176.369 176.300 -0.701 0.000 1.140 67 D CA -0.108 53.576 54.000 -0.526 0.000 0.855 67 D CB 2.041 42.660 40.800 -0.301 0.000 1.267 67 D HN 0.680 nan 8.370 nan 0.000 0.532 68 S N 2.380 117.907 115.700 -0.288 0.000 2.469 68 S HA -0.162 4.308 4.470 0.000 0.000 0.238 68 S C 1.016 175.549 174.600 -0.112 0.000 0.998 68 S CA 0.703 58.859 58.200 -0.073 0.000 0.957 68 S CB 0.102 63.414 63.200 0.186 0.000 0.764 68 S HN 0.410 nan 8.310 nan 0.000 0.514 69 D N 0.765 121.079 120.400 -0.143 0.000 2.347 69 D HA 0.119 4.759 4.640 0.000 0.000 0.215 69 D C 1.630 177.855 176.300 -0.125 0.000 0.976 69 D CA 0.347 54.281 54.000 -0.109 0.000 0.884 69 D CB 0.163 40.900 40.800 -0.105 0.000 0.915 69 D HN 0.381 nan 8.370 nan 0.000 0.526 70 V N -1.056 118.738 119.914 -0.199 0.000 3.212 70 V HA 0.238 4.358 4.120 0.000 0.000 0.244 70 V C 1.657 177.651 176.094 -0.167 0.000 1.151 70 V CA 0.860 63.054 62.300 -0.176 0.000 1.119 70 V CB 0.517 32.219 31.823 -0.202 0.000 0.838 70 V HN 0.284 nan 8.190 nan 0.000 0.470 71 G N 1.648 110.292 108.800 -0.261 0.000 2.143 71 G HA2 -0.231 3.729 3.960 0.000 0.000 0.249 71 G HA3 -0.231 3.729 3.960 0.000 0.000 0.249 71 G C 0.064 174.967 174.900 0.005 0.000 0.981 71 G CA 0.631 45.678 45.100 -0.089 0.000 0.665 71 G HN 0.824 nan 8.290 nan 0.000 0.528 72 E N -1.155 118.948 120.200 -0.162 0.000 2.389 72 E HA 0.367 4.717 4.350 0.000 0.000 0.281 72 E C -0.880 175.714 176.600 -0.011 0.000 1.111 72 E CA -1.144 55.289 56.400 0.055 0.000 0.869 72 E CB 0.217 29.976 29.700 0.099 0.000 1.259 72 E HN 0.186 nan 8.360 nan 0.000 0.434 73 H N 1.459 120.706 119.070 0.296 0.000 2.897 73 H HA 0.282 4.838 4.556 0.000 0.000 0.347 73 H C -0.258 175.124 175.328 0.090 0.000 1.068 73 H CA 0.118 56.314 56.048 0.247 0.000 1.426 73 H CB 0.610 30.576 29.762 0.340 0.000 1.410 73 H HN 0.227 nan 8.280 nan 0.000 0.597 74 R N 1.379 121.967 120.500 0.147 0.000 2.502 74 R HA 0.349 4.689 4.340 0.000 0.000 0.298 74 R C -0.473 175.843 176.300 0.028 0.000 1.018 74 R CA -0.851 55.282 56.100 0.054 0.000 0.899 74 R CB 2.012 32.316 30.300 0.008 0.000 1.181 74 R HN 0.722 nan 8.270 nan 0.000 0.444 75 A N 2.082 124.898 122.820 -0.005 0.000 2.520 75 A HA 0.170 4.490 4.320 0.000 0.000 0.235 75 A C 1.011 178.601 177.584 0.011 0.000 1.065 75 A CA -0.077 51.948 52.037 -0.021 0.000 0.764 75 A CB 0.453 19.441 19.000 -0.022 0.000 1.002 75 A HN 0.493 nan 8.150 nan 0.000 0.502 76 V N 1.361 121.294 119.914 0.032 0.000 3.621 76 V HA 0.146 4.266 4.120 0.000 0.000 0.263 76 V C 0.948 177.084 176.094 0.069 0.000 1.272 76 V CA 1.557 63.886 62.300 0.049 0.000 1.080 76 V CB -0.603 31.259 31.823 0.065 0.000 0.816 76 V HN 1.169 nan 8.190 nan 0.000 0.451 77 T N -5.030 109.579 114.554 0.091 0.000 2.821 77 T HA 0.333 4.683 4.350 0.000 0.000 0.306 77 T C 0.441 175.192 174.700 0.085 0.000 1.313 77 T CA -0.494 61.662 62.100 0.094 0.000 1.012 77 T CB 2.097 71.043 68.868 0.131 0.000 1.298 77 T HN -0.168 nan 8.240 nan 0.000 0.502 78 E N 0.270 120.506 120.200 0.060 0.000 2.187 78 E HA -0.091 4.259 4.350 0.000 0.000 0.199 78 E C 1.842 178.470 176.600 0.047 0.000 1.004 78 E CA 1.091 57.515 56.400 0.039 0.000 0.813 78 E CB -0.288 29.427 29.700 0.025 0.000 0.736 78 E HN 0.630 nan 8.360 nan 0.000 0.468 79 L N -0.448 120.822 121.223 0.079 0.000 2.265 79 L HA -0.119 4.221 4.340 0.000 0.000 0.215 79 L C 2.021 178.999 176.870 0.181 0.000 1.117 79 L CA 1.093 55.977 54.840 0.073 0.000 0.782 79 L CB -0.215 41.856 42.059 0.021 0.000 0.914 79 L HN 0.127 nan 8.230 nan 0.000 0.441 80 G N -1.532 107.403 108.800 0.225 0.000 3.088 80 G HA2 -0.014 3.946 3.960 0.000 0.000 0.217 80 G HA3 -0.014 3.946 3.960 0.000 0.000 0.217 80 G C 1.525 176.386 174.900 -0.065 0.000 1.159 80 G CA -0.345 44.836 45.100 0.133 0.000 0.760 80 G HN 0.194 nan 8.290 nan 0.000 0.550 81 R N 0.742 121.218 120.500 -0.041 0.000 2.073 81 R HA -0.069 4.271 4.340 0.000 0.000 0.234 81 R C -0.253 175.967 176.300 -0.134 0.000 1.134 81 R CA 1.472 57.526 56.100 -0.076 0.000 0.952 81 R CB -1.056 29.220 30.300 -0.041 0.000 0.850 81 R HN 0.259 nan 8.270 nan 0.000 0.433 82 P HA -0.173 nan 4.420 nan 0.000 0.215 82 P C 0.480 177.596 177.300 -0.307 0.000 1.163 82 P CA 1.496 64.494 63.100 -0.169 0.000 0.894 82 P CB -0.049 31.565 31.700 -0.142 0.000 0.791 83 D N -0.737 119.374 120.400 -0.482 0.000 2.078 83 D HA -0.146 4.494 4.640 0.000 0.000 0.193 83 D C 2.100 177.673 176.300 -1.212 0.000 0.990 83 D CA 1.793 55.134 54.000 -1.099 0.000 0.827 83 D CB -1.201 38.801 40.800 -1.331 0.000 0.975 83 D HN 0.029 nan 8.370 nan 0.000 0.451 84 A N 1.388 123.778 122.820 -0.717 0.000 1.917 84 A HA -0.236 4.084 4.320 0.000 0.000 0.219 84 A C 2.053 179.531 177.584 -0.177 0.000 1.182 84 A CA 1.634 53.475 52.037 -0.327 0.000 0.633 84 A CB -0.430 18.491 19.000 -0.131 0.000 0.819 84 A HN 0.097 nan 8.150 nan 0.000 0.448 85 E N -1.220 118.878 120.200 -0.170 0.000 2.031 85 E HA -0.209 4.141 4.350 0.000 0.000 0.193 85 E C 1.900 178.483 176.600 -0.027 0.000 0.994 85 E CA 1.629 57.990 56.400 -0.065 0.000 0.800 85 E CB -0.642 29.029 29.700 -0.049 0.000 0.752 85 E HN 0.779 nan 8.360 nan 0.000 0.447 86 Y N 0.644 120.812 120.300 -0.221 0.000 2.114 86 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 86 Y C 2.142 178.056 175.900 0.024 0.000 1.143 86 Y CA 1.645 59.666 58.100 -0.131 0.000 1.135 86 Y CB -0.546 37.797 38.460 -0.195 0.000 0.980 86 Y HN 0.066 nan 8.280 nan 0.000 0.499 87 W N 0.796 122.012 121.300 -0.140 0.000 2.342 87 W HA -0.210 4.450 4.660 0.000 0.000 0.297 87 W C 1.937 178.394 176.519 -0.103 0.000 1.213 87 W CA 1.260 58.466 57.345 -0.231 0.000 1.251 87 W CB -1.400 27.842 29.460 -0.362 0.000 1.136 87 W HN 0.236 nan 8.180 nan 0.000 0.526 88 N N -0.076 118.735 118.700 0.184 0.000 2.457 88 N HA -0.108 4.632 4.740 0.000 0.000 0.180 88 N C 1.920 177.459 175.510 0.047 0.000 1.050 88 N CA 1.489 54.634 53.050 0.159 0.000 0.906 88 N CB -0.465 38.112 38.487 0.150 0.000 0.968 88 N HN 0.186 nan 8.380 nan 0.000 0.445 89 S N 0.386 116.065 115.700 -0.034 0.000 2.362 89 S HA -0.014 4.456 4.470 0.000 0.000 0.221 89 S C 0.869 175.414 174.600 -0.091 0.000 1.032 89 S CA 0.315 58.479 58.200 -0.059 0.000 0.973 89 S CB -0.115 63.045 63.200 -0.067 0.000 0.849 89 S HN 0.055 nan 8.310 nan 0.000 0.465 90 Q N 2.363 122.044 119.800 -0.198 0.000 2.281 90 Q HA 0.283 4.623 4.340 0.000 0.000 0.267 90 Q C -1.958 174.000 176.000 -0.070 0.000 1.053 90 Q CA -1.762 53.944 55.803 -0.162 0.000 0.905 90 Q CB 0.784 29.353 28.738 -0.281 0.000 1.195 90 Q HN 0.299 nan 8.270 nan 0.000 0.398 91 P HA -0.220 nan 4.420 nan 0.000 0.217 91 P C 0.990 178.286 177.300 -0.007 0.000 1.150 91 P CA 1.399 64.495 63.100 -0.007 0.000 0.832 91 P CB 0.263 31.962 31.700 -0.002 0.000 0.787 92 E N -0.393 119.797 120.200 -0.018 0.000 2.204 92 E HA -0.141 4.209 4.350 0.000 0.000 0.195 92 E C 1.785 178.370 176.600 -0.024 0.000 0.990 92 E CA 1.020 57.410 56.400 -0.017 0.000 0.821 92 E CB -0.955 28.735 29.700 -0.016 0.000 0.750 92 E HN 0.255 nan 8.360 nan 0.000 0.477 93 I N 0.133 120.684 120.570 -0.032 0.000 2.494 93 I HA -0.111 4.059 4.170 0.000 0.000 0.250 93 I C 2.241 178.368 176.117 0.016 0.000 1.112 93 I CA 0.190 61.467 61.300 -0.039 0.000 1.438 93 I CB 0.009 37.966 38.000 -0.071 0.000 1.111 93 I HN 0.121 nan 8.210 nan 0.000 0.431 94 L N 1.027 122.283 121.223 0.055 0.000 2.109 94 L HA -0.133 4.208 4.340 0.000 0.000 0.207 94 L C 2.321 179.213 176.870 0.036 0.000 1.086 94 L CA 1.872 56.773 54.840 0.101 0.000 0.760 94 L CB -0.609 41.523 42.059 0.122 0.000 0.910 94 L HN 0.089 nan 8.230 nan 0.000 0.437 95 E N -0.339 119.872 120.200 0.019 0.000 2.152 95 E HA -0.179 4.171 4.350 0.000 0.000 0.192 95 E C 2.374 178.963 176.600 -0.018 0.000 0.983 95 E CA 1.006 57.410 56.400 0.007 0.000 0.818 95 E CB -0.154 29.551 29.700 0.008 0.000 0.758 95 E HN 0.323 nan 8.360 nan 0.000 0.467 96 R N -0.445 120.038 120.500 -0.027 0.000 2.070 96 R HA -0.095 4.245 4.340 0.000 0.000 0.233 96 R C 2.119 178.380 176.300 -0.065 0.000 1.137 96 R CA 1.969 58.044 56.100 -0.041 0.000 0.945 96 R CB -0.598 29.676 30.300 -0.044 0.000 0.845 96 R HN 0.232 nan 8.270 nan 0.000 0.430 97 T N 0.461 114.962 114.554 -0.088 0.000 2.652 97 T HA -0.201 4.149 4.350 0.000 0.000 0.267 97 T C 1.813 176.323 174.700 -0.317 0.000 1.039 97 T CA 1.746 63.737 62.100 -0.182 0.000 1.153 97 T CB -0.297 68.424 68.868 -0.244 0.000 0.863 97 T HN 0.306 nan 8.240 nan 0.000 0.428 98 R N 1.054 121.383 120.500 -0.286 0.000 2.105 98 R HA -0.041 4.299 4.340 0.000 0.000 0.239 98 R C 2.398 178.689 176.300 -0.014 0.000 1.135 98 R CA 1.445 57.476 56.100 -0.115 0.000 0.967 98 R CB -0.447 29.881 30.300 0.047 0.000 0.861 98 R HN 0.390 nan 8.270 nan 0.000 0.442 99 A N 0.358 123.155 122.820 -0.038 0.000 2.066 99 A HA -0.086 4.235 4.320 0.000 0.000 0.218 99 A C 1.664 179.205 177.584 -0.072 0.000 1.157 99 A CA 1.029 53.049 52.037 -0.029 0.000 0.670 99 A CB -0.288 18.696 19.000 -0.027 0.000 0.804 99 A HN 0.482 nan 8.150 nan 0.000 0.453 100 E N -0.513 119.612 120.200 -0.125 0.000 2.273 100 E HA -0.222 4.128 4.350 0.000 0.000 0.198 100 E C 1.718 178.057 176.600 -0.436 0.000 1.002 100 E CA 0.978 57.216 56.400 -0.270 0.000 0.828 100 E CB -0.329 29.190 29.700 -0.303 0.000 0.747 100 E HN 0.702 nan 8.360 nan 0.000 0.491 101 L N 0.645 121.703 121.223 -0.276 0.000 2.191 101 L HA -0.206 4.134 4.340 0.000 0.000 0.212 101 L C 1.149 177.976 176.870 -0.072 0.000 1.103 101 L CA 1.559 56.292 54.840 -0.178 0.000 0.769 101 L CB 0.197 42.281 42.059 0.043 0.000 0.908 101 L HN -0.020 nan 8.230 nan 0.000 0.438 102 D N -2.153 118.223 120.400 -0.041 0.000 2.463 102 D HA -0.016 4.624 4.640 0.000 0.000 0.237 102 D C 2.081 178.399 176.300 0.030 0.000 1.013 102 D CA 1.023 55.037 54.000 0.022 0.000 0.910 102 D CB 0.104 40.922 40.800 0.030 0.000 1.080 102 D HN 0.121 nan 8.370 nan 0.000 0.498 103 T N 0.169 114.705 114.554 -0.030 0.000 2.833 103 T HA -0.038 4.312 4.350 0.000 0.000 0.269 103 T C 1.781 176.468 174.700 -0.022 0.000 1.054 103 T CA 0.862 62.934 62.100 -0.047 0.000 1.135 103 T CB 0.245 69.068 68.868 -0.076 0.000 0.869 103 T HN -0.052 nan 8.240 nan 0.000 0.466 104 V N -0.864 119.022 119.914 -0.046 0.000 3.097 104 V HA 0.035 4.155 4.120 0.000 0.000 0.223 104 V C 2.506 178.663 176.094 0.104 0.000 1.199 104 V CA 0.270 62.575 62.300 0.008 0.000 1.260 104 V CB -0.494 31.262 31.823 -0.112 0.000 1.155 104 V HN 0.427 nan 8.190 nan 0.000 0.509 105 c N 0.776 119.385 118.600 0.016 0.000 2.396 105 c HA -0.212 4.358 4.570 0.000 0.000 0.281 105 c C 2.836 177.182 174.090 0.428 0.000 1.208 105 c CA 2.021 58.500 56.329 0.251 0.000 1.754 105 c CB -1.138 41.397 42.510 0.041 0.000 2.044 105 c HN 0.559 nan 8.230 nan 0.000 0.449 106 R N -0.125 120.546 120.500 0.285 0.000 2.083 106 R HA -0.211 4.129 4.340 0.000 0.000 0.237 106 R C 2.259 178.681 176.300 0.204 0.000 1.137 106 R CA 2.350 58.594 56.100 0.240 0.000 0.951 106 R CB -0.685 29.706 30.300 0.152 0.000 0.851 106 R HN 0.780 nan 8.270 nan 0.000 0.434 107 H N 0.652 119.790 119.070 0.112 0.000 2.289 107 H HA -0.103 4.453 4.556 0.000 0.000 0.296 107 H C 1.754 177.142 175.328 0.099 0.000 1.091 107 H CA 2.493 58.598 56.048 0.095 0.000 1.274 107 H CB -0.204 29.600 29.762 0.071 0.000 1.364 107 H HN 0.269 nan 8.280 nan 0.000 0.490 108 N N -0.607 118.159 118.700 0.110 0.000 2.223 108 N HA -0.184 4.556 4.740 0.000 0.000 0.185 108 N C 1.683 177.153 175.510 -0.066 0.000 1.016 108 N CA 1.291 54.362 53.050 0.035 0.000 0.863 108 N CB -0.595 37.985 38.487 0.154 0.000 0.983 108 N HN 0.478 nan 8.380 nan 0.000 0.429 109 Y N 1.620 121.808 120.300 -0.187 0.000 2.184 109 Y HA -0.031 4.519 4.550 0.000 0.000 0.290 109 Y C 1.920 177.645 175.900 -0.292 0.000 1.129 109 Y CA 1.435 59.297 58.100 -0.396 0.000 1.144 109 Y CB -0.025 37.978 38.460 -0.762 0.000 0.995 109 Y HN 0.072 nan 8.280 nan 0.000 0.513 110 E N -0.586 119.622 120.200 0.013 0.000 2.347 110 E HA 0.005 4.355 4.350 0.000 0.000 0.196 110 E C 1.692 178.194 176.600 -0.163 0.000 1.008 110 E CA 0.574 56.953 56.400 -0.037 0.000 0.852 110 E CB -0.050 29.672 29.700 0.037 0.000 0.783 110 E HN 0.598 nan 8.360 nan 0.000 0.505 111 G N 1.219 109.873 108.800 -0.244 0.000 2.766 111 G HA2 0.014 3.974 3.960 0.000 0.000 0.206 111 G HA3 0.014 3.974 3.960 0.000 0.000 0.206 111 G C -1.429 173.217 174.900 -0.424 0.000 2.072 111 G CA -0.212 44.702 45.100 -0.310 0.000 0.798 111 G HN -0.052 nan 8.290 nan 0.000 0.703 112 P HA -0.140 nan 4.420 nan 0.000 0.213 112 P C 1.773 178.938 177.300 -0.224 0.000 1.176 112 P CA 1.739 64.735 63.100 -0.174 0.000 0.919 112 P CB 0.043 31.722 31.700 -0.035 0.000 0.791 113 E N -0.849 119.207 120.200 -0.239 0.000 2.065 113 E HA -0.186 4.164 4.350 0.000 0.000 0.201 113 E C 2.097 178.460 176.600 -0.394 0.000 1.016 113 E CA 1.666 57.887 56.400 -0.298 0.000 0.818 113 E CB -1.774 27.673 29.700 -0.421 0.000 0.749 113 E HN 0.248 nan 8.360 nan 0.000 0.453 114 T N 0.877 115.118 114.554 -0.522 0.000 2.778 114 T HA -0.149 4.201 4.350 0.000 0.000 0.269 114 T C 1.338 175.683 174.700 -0.593 0.000 1.050 114 T CA 1.229 62.988 62.100 -0.570 0.000 1.137 114 T CB -0.201 68.311 68.868 -0.594 0.000 0.860 114 T HN 0.284 nan 8.240 nan 0.000 0.468 115 H N -0.648 118.160 119.070 -0.437 0.000 2.551 115 H HA 0.276 4.832 4.556 0.000 0.000 0.271 115 H C 1.820 177.004 175.328 -0.239 0.000 0.984 115 H CA 0.542 56.373 56.048 -0.362 0.000 1.164 115 H CB 0.615 30.024 29.762 -0.588 0.000 1.437 115 H HN 0.300 nan 8.280 nan 0.000 0.550 116 T N -0.680 113.775 114.554 -0.164 0.000 3.257 116 T HA -0.034 4.316 4.350 0.000 0.000 0.176 116 T C 2.132 176.723 174.700 -0.182 0.000 0.892 116 T CA 1.018 63.020 62.100 -0.164 0.000 1.147 116 T CB -0.277 68.494 68.868 -0.161 0.000 1.840 116 T HN 0.289 nan 8.240 nan 0.000 0.375 117 S N 1.469 117.077 115.700 -0.152 0.000 2.402 117 S HA 0.010 4.480 4.470 0.000 0.000 0.229 117 S C 1.904 176.549 174.600 0.075 0.000 1.021 117 S CA 0.843 59.031 58.200 -0.020 0.000 0.974 117 S CB -0.654 62.705 63.200 0.266 0.000 0.800 117 S HN 0.349 nan 8.310 nan 0.000 0.484 118 L N 2.046 123.234 121.223 -0.058 0.000 2.551 118 L HA 0.187 4.527 4.340 0.000 0.000 0.228 118 L C 2.254 179.094 176.870 -0.050 0.000 1.153 118 L CA 1.077 55.870 54.840 -0.078 0.000 0.851 118 L CB -0.606 41.290 42.059 -0.273 0.000 0.959 118 L HN 0.612 nan 8.230 nan 0.000 0.451 119 R N -1.553 118.915 120.500 -0.053 0.000 2.549 119 R HA 0.196 4.536 4.340 0.000 0.000 0.344 119 R C 0.817 177.124 176.300 0.012 0.000 0.979 119 R CA -0.458 55.620 56.100 -0.035 0.000 1.140 119 R CB 0.012 30.257 30.300 -0.091 0.000 1.377 119 R HN 0.006 nan 8.270 nan 0.000 0.541 120 R N 1.519 122.041 120.500 0.037 0.000 2.347 120 R HA 0.222 4.562 4.340 0.000 0.000 0.304 120 R C -1.224 175.198 176.300 0.204 0.000 1.072 120 R CA -0.223 55.896 56.100 0.031 0.000 0.980 120 R CB 0.550 30.769 30.300 -0.136 0.000 0.986 120 R HN 0.052 nan 8.270 nan 0.000 0.448 121 L N 4.101 125.423 121.223 0.165 0.000 2.406 121 L HA 0.374 4.714 4.340 0.000 0.000 0.272 121 L C -1.011 175.972 176.870 0.188 0.000 0.980 121 L CA -0.252 54.734 54.840 0.244 0.000 0.831 121 L CB 2.052 44.219 42.059 0.179 0.000 1.253 121 L HN 0.648 nan 8.230 nan 0.000 0.406 122 E N 3.685 124.027 120.200 0.236 0.000 2.235 122 E HA 0.303 4.653 4.350 0.000 0.000 0.252 122 E C -0.869 175.759 176.600 0.046 0.000 0.886 122 E CA -0.538 55.942 56.400 0.133 0.000 0.767 122 E CB 1.710 31.502 29.700 0.152 0.000 1.205 122 E HN 0.518 nan 8.360 nan 0.000 0.421 123 Q N 3.373 123.181 119.800 0.014 0.000 2.361 123 Q HA 0.153 4.493 4.340 0.000 0.000 0.276 123 Q C -1.904 174.081 176.000 -0.026 0.000 1.022 123 Q CA -1.182 54.592 55.803 -0.048 0.000 0.898 123 Q CB 0.233 28.967 28.738 -0.007 0.000 1.246 123 Q HN 0.228 nan 8.270 nan 0.000 0.410 124 P HA 0.082 nan 4.420 nan 0.000 0.276 124 P C -0.998 176.316 177.300 0.023 0.000 1.244 124 P CA -0.416 62.705 63.100 0.035 0.000 0.801 124 P CB 0.796 32.452 31.700 -0.073 0.000 1.006 125 N N 0.574 119.309 118.700 0.059 0.000 2.424 125 N HA 0.307 5.047 4.740 0.000 0.000 0.271 125 N C -0.833 174.697 175.510 0.032 0.000 0.985 125 N CA -0.409 52.663 53.050 0.036 0.000 0.921 125 N CB 1.867 40.380 38.487 0.043 0.000 1.149 125 N HN 0.196 nan 8.380 nan 0.000 0.492 126 V N 2.825 122.742 119.914 0.005 0.000 2.555 126 V HA 0.789 4.909 4.120 0.000 0.000 0.302 126 V C -0.459 175.640 176.094 0.009 0.000 1.038 126 V CA -0.531 61.765 62.300 -0.006 0.000 0.887 126 V CB 1.501 33.292 31.823 -0.053 0.000 0.991 126 V HN 0.408 nan 8.190 nan 0.000 0.434 127 V N 4.514 124.442 119.914 0.023 0.000 3.114 127 V HA 0.690 4.810 4.120 0.000 0.000 0.308 127 V C -0.863 175.271 176.094 0.068 0.000 1.168 127 V CA -0.819 61.513 62.300 0.052 0.000 1.015 127 V CB 1.966 33.826 31.823 0.061 0.000 1.050 127 V HN 0.853 nan 8.190 nan 0.000 0.433 128 I N 2.073 122.713 120.570 0.116 0.000 2.474 128 I HA 0.760 4.930 4.170 0.000 0.000 0.294 128 I C -0.075 176.115 176.117 0.121 0.000 1.005 128 I CA -0.222 61.162 61.300 0.141 0.000 1.113 128 I CB 2.233 40.364 38.000 0.219 0.000 1.289 128 I HN 0.849 nan 8.210 nan 0.000 0.436 129 S N 5.524 121.252 115.700 0.047 0.000 2.595 129 S HA 0.643 5.113 4.470 0.000 0.000 0.281 129 S C -0.990 173.556 174.600 -0.090 0.000 1.117 129 S CA -0.634 57.584 58.200 0.030 0.000 0.873 129 S CB 2.465 65.692 63.200 0.046 0.000 1.108 129 S HN 0.379 nan 8.310 nan 0.000 0.477 130 L N 1.602 122.796 121.223 -0.048 0.000 2.317 130 L HA 0.543 4.883 4.340 0.000 0.000 0.281 130 L C 1.118 177.959 176.870 -0.048 0.000 1.024 130 L CA 0.192 54.961 54.840 -0.119 0.000 0.810 130 L CB 1.526 43.580 42.059 -0.008 0.000 1.240 130 L HN 0.760 nan 8.230 nan 0.000 0.427 131 S N 3.247 118.906 115.700 -0.069 0.000 2.361 131 S HA -0.008 4.462 4.470 0.000 0.000 0.214 131 S C 0.528 175.125 174.600 -0.005 0.000 1.034 131 S CA 0.980 59.163 58.200 -0.029 0.000 1.025 131 S CB -0.170 63.011 63.200 -0.033 0.000 0.996 131 S HN 0.684 nan 8.310 nan 0.000 0.422 132 R N 1.746 122.244 120.500 -0.004 0.000 2.596 132 R HA 0.465 4.805 4.340 0.000 0.000 0.267 132 R C -0.238 176.070 176.300 0.013 0.000 1.026 132 R CA -0.533 55.571 56.100 0.006 0.000 1.087 132 R CB -0.250 30.055 30.300 0.007 0.000 1.132 132 R HN 0.291 nan 8.270 nan 0.000 0.531 133 T N -1.463 113.100 114.554 0.014 0.000 2.946 133 T HA -0.070 4.280 4.350 0.000 0.000 0.312 133 T C 0.314 175.027 174.700 0.021 0.000 1.066 133 T CA -0.419 61.694 62.100 0.022 0.000 1.138 133 T CB 0.576 69.448 68.868 0.007 0.000 1.014 133 T HN 0.655 nan 8.240 nan 0.000 0.544 134 E N 1.267 121.502 120.200 0.058 0.000 2.376 134 E HA 0.385 4.735 4.350 0.000 0.000 0.266 134 E C -0.510 176.094 176.600 0.007 0.000 1.009 134 E CA -0.470 55.975 56.400 0.074 0.000 0.902 134 E CB 0.172 29.964 29.700 0.154 0.000 0.972 134 E HN 0.900 nan 8.360 nan 0.000 0.439 135 A N 6.224 129.035 122.820 -0.016 0.000 2.768 135 A HA 0.274 4.594 4.320 0.000 0.000 0.299 135 A C -0.496 177.076 177.584 -0.020 0.000 1.171 135 A CA -0.669 51.300 52.037 -0.112 0.000 0.759 135 A CB 0.290 19.087 19.000 -0.337 0.000 1.267 135 A HN 0.668 nan 8.150 nan 0.000 0.421 136 L N 2.122 123.365 121.223 0.032 0.000 2.605 136 L HA -0.096 4.244 4.340 0.000 0.000 0.296 136 L C 0.570 177.529 176.870 0.150 0.000 1.255 136 L CA 0.386 55.282 54.840 0.092 0.000 0.879 136 L CB 0.047 42.147 42.059 0.068 0.000 1.124 136 L HN 0.836 nan 8.230 nan 0.000 0.507 137 N N 1.123 119.917 118.700 0.156 0.000 2.758 137 N HA -0.196 4.544 4.740 0.000 0.000 0.248 137 N C -0.752 174.879 175.510 0.201 0.000 1.076 137 N CA 0.817 53.959 53.050 0.153 0.000 0.696 137 N CB -1.013 37.552 38.487 0.129 0.000 0.979 137 N HN 0.629 nan 8.380 nan 0.000 0.550 138 H N -1.202 117.859 119.070 -0.015 0.000 2.974 138 H HA 0.289 4.845 4.556 0.000 0.000 0.366 138 H C 0.022 175.296 175.328 -0.089 0.000 1.155 138 H CA -0.720 55.271 56.048 -0.096 0.000 1.186 138 H CB 0.835 30.512 29.762 -0.142 0.000 1.799 138 H HN 0.314 nan 8.280 nan 0.000 0.541 139 H N 1.109 120.207 119.070 0.048 0.000 2.790 139 H HA 0.460 5.016 4.556 0.000 0.000 0.358 139 H C -0.132 175.196 175.328 -0.000 0.000 1.103 139 H CA -0.084 55.965 56.048 0.001 0.000 1.426 139 H CB 0.533 30.276 29.762 -0.031 0.000 1.424 139 H HN 0.467 nan 8.280 nan 0.000 0.599 140 N N 0.398 119.170 118.700 0.119 0.000 3.277 140 N HA 0.354 5.094 4.740 0.000 0.000 0.278 140 N C -1.475 173.983 175.510 -0.088 0.000 1.544 140 N CA -0.506 52.557 53.050 0.022 0.000 0.869 140 N CB 2.290 40.745 38.487 -0.054 0.000 1.584 140 N HN 0.765 nan 8.380 nan 0.000 0.564 141 T N 1.045 115.510 114.554 -0.147 0.000 2.861 141 T HA 0.545 4.895 4.350 0.000 0.000 0.287 141 T C -1.027 173.480 174.700 -0.322 0.000 1.003 141 T CA -0.354 61.616 62.100 -0.215 0.000 0.977 141 T CB 1.433 70.225 68.868 -0.126 0.000 0.996 141 T HN 0.235 nan 8.240 nan 0.000 0.448 142 L N 3.811 124.764 121.223 -0.450 0.000 2.313 142 L HA 0.684 5.024 4.340 0.000 0.000 0.283 142 L C -0.838 175.918 176.870 -0.190 0.000 1.013 142 L CA -0.588 53.946 54.840 -0.511 0.000 0.816 142 L CB 1.659 43.150 42.059 -0.947 0.000 1.236 142 L HN 0.449 nan 8.230 nan 0.000 0.419 143 V N 3.432 123.345 119.914 -0.003 0.000 2.448 143 V HA 0.354 4.474 4.120 0.000 0.000 0.295 143 V C -0.462 175.787 176.094 0.260 0.000 1.025 143 V CA -0.722 61.674 62.300 0.161 0.000 0.859 143 V CB 1.715 33.579 31.823 0.068 0.000 0.988 143 V HN 0.872 nan 8.190 nan 0.000 0.431 144 c N 5.003 123.791 118.600 0.314 0.000 2.239 144 c HA 0.585 5.155 4.570 0.000 0.000 0.323 144 c C 0.689 174.802 174.090 0.039 0.000 1.205 144 c CA -0.413 55.960 56.329 0.074 0.000 1.584 144 c CB -0.444 41.893 42.510 -0.288 0.000 2.201 144 c HN 0.889 nan 8.230 nan 0.000 0.475 145 S N 5.055 120.781 115.700 0.044 0.000 2.404 145 S HA 0.377 4.847 4.470 0.000 0.000 0.309 145 S C -0.264 174.368 174.600 0.053 0.000 1.076 145 S CA -0.464 57.771 58.200 0.058 0.000 1.095 145 S CB 0.759 63.999 63.200 0.065 0.000 0.972 145 S HN 0.654 nan 8.310 nan 0.000 0.484 146 V N 4.416 124.374 119.914 0.074 0.000 2.350 146 V HA 0.610 4.730 4.120 0.000 0.000 0.276 146 V C 0.561 176.813 176.094 0.262 0.000 1.028 146 V CA -0.510 61.847 62.300 0.096 0.000 0.860 146 V CB 0.721 32.545 31.823 0.001 0.000 0.990 146 V HN 0.971 nan 8.190 nan 0.000 0.453 147 T N -0.006 114.698 114.554 0.249 0.000 2.865 147 T HA 0.532 4.882 4.350 0.000 0.000 0.294 147 T C -0.448 174.393 174.700 0.234 0.000 1.119 147 T CA -0.573 61.679 62.100 0.254 0.000 1.007 147 T CB 1.998 70.940 68.868 0.123 0.000 1.225 147 T HN 0.603 nan 8.240 nan 0.000 0.515 148 D N 0.473 120.927 120.400 0.089 0.000 2.699 148 D HA -0.127 4.513 4.640 0.000 0.000 0.239 148 D C -0.326 176.026 176.300 0.087 0.000 1.136 148 D CA 1.046 55.062 54.000 0.027 0.000 0.668 148 D CB -1.637 39.189 40.800 0.043 0.000 1.060 148 D HN 0.626 nan 8.370 nan 0.000 0.429 149 F N -1.213 118.786 119.950 0.082 0.000 2.594 149 F HA 0.800 5.327 4.527 0.000 0.000 0.335 149 F C -0.605 175.371 175.800 0.293 0.000 1.058 149 F CA -1.380 56.650 58.000 0.049 0.000 0.981 149 F CB 1.404 40.311 39.000 -0.155 0.000 1.289 149 F HN -0.099 nan 8.300 nan 0.000 0.490 150 Y N 1.594 122.131 120.300 0.394 0.000 2.474 150 Y HA 0.450 5.000 4.550 0.000 0.000 0.326 150 Y C -2.943 173.310 175.900 0.588 0.000 1.160 150 Y CA -2.129 56.259 58.100 0.481 0.000 1.056 150 Y CB 2.198 40.810 38.460 0.253 0.000 1.330 150 Y HN 0.534 nan 8.280 nan 0.000 0.447 151 P HA 0.220 nan 4.420 nan 0.000 0.297 151 P C 0.018 177.396 177.300 0.130 0.000 1.303 151 P CA 0.624 63.432 63.100 -0.486 0.000 0.753 151 P CB 0.776 32.241 31.700 -0.392 0.000 1.281 152 A N -0.459 122.269 122.820 -0.153 0.000 1.933 152 A HA -0.157 4.163 4.320 0.000 0.000 0.218 152 A C 1.364 178.902 177.584 -0.077 0.000 1.175 152 A CA 1.224 53.005 52.037 -0.427 0.000 0.628 152 A CB -1.186 17.302 19.000 -0.854 0.000 0.814 152 A HN 0.581 nan 8.150 nan 0.000 0.444 153 K N 0.195 120.523 120.400 -0.120 0.000 2.437 153 K HA 0.263 4.583 4.320 0.000 0.000 0.277 153 K C -0.760 175.751 176.600 -0.148 0.000 1.073 153 K CA 0.424 56.630 56.287 -0.135 0.000 1.105 153 K CB -0.223 32.178 32.500 -0.164 0.000 0.881 153 K HN 0.455 nan 8.250 nan 0.000 0.475 154 I N 3.042 123.541 120.570 -0.118 0.000 2.908 154 I HA 0.323 4.493 4.170 0.000 0.000 0.300 154 I C -1.710 174.333 176.117 -0.123 0.000 1.385 154 I CA -0.839 60.367 61.300 -0.157 0.000 1.004 154 I CB 1.880 39.677 38.000 -0.340 0.000 1.309 154 I HN 0.587 nan 8.210 nan 0.000 0.449 155 K N 5.220 125.553 120.400 -0.111 0.000 2.443 155 K HA 0.688 5.008 4.320 0.000 0.000 0.252 155 K C -1.758 174.799 176.600 -0.071 0.000 0.933 155 K CA -0.719 55.525 56.287 -0.071 0.000 0.792 155 K CB 2.746 35.222 32.500 -0.040 0.000 1.185 155 K HN 0.278 nan 8.250 nan 0.000 0.425 156 V N 3.408 123.283 119.914 -0.065 0.000 2.540 156 V HA 0.515 4.635 4.120 0.000 0.000 0.302 156 V C -0.542 175.517 176.094 -0.059 0.000 1.035 156 V CA -0.847 61.399 62.300 -0.089 0.000 0.873 156 V CB 1.768 33.514 31.823 -0.127 0.000 0.992 156 V HN 0.696 nan 8.190 nan 0.000 0.428 157 R N 2.559 123.037 120.500 -0.037 0.000 2.744 157 R HA 0.506 4.846 4.340 0.000 0.000 0.279 157 R C -1.685 174.628 176.300 0.021 0.000 0.977 157 R CA -0.617 55.489 56.100 0.011 0.000 0.906 157 R CB 2.557 32.910 30.300 0.089 0.000 1.197 157 R HN 0.626 nan 8.270 nan 0.000 0.463 158 W N 1.487 122.787 121.300 0.001 0.000 2.516 158 W HA 0.504 5.164 4.660 0.000 0.000 0.343 158 W C -0.597 175.852 176.519 -0.116 0.000 1.094 158 W CA -0.297 57.094 57.345 0.077 0.000 1.250 158 W CB 1.173 30.654 29.460 0.035 0.000 1.308 158 W HN 0.331 nan 8.180 nan 0.000 0.588 159 F N 1.595 121.837 119.950 0.488 0.000 2.574 159 F HA 0.355 4.882 4.527 -0.000 0.000 0.313 159 F C -0.093 175.851 175.800 0.240 0.000 1.130 159 F CA -1.144 57.009 58.000 0.254 0.000 0.936 159 F CB 1.886 40.980 39.000 0.156 0.000 1.219 159 F HN 0.076 nan 8.300 nan 0.000 0.445 160 R N 3.485 124.106 120.500 0.203 0.000 2.215 160 R HA 0.267 4.607 4.340 0.000 0.000 0.337 160 R C -0.361 175.926 176.300 -0.021 0.000 1.010 160 R CA -0.579 55.486 56.100 -0.058 0.000 0.871 160 R CB 0.170 30.411 30.300 -0.098 0.000 1.134 160 R HN 0.809 nan 8.270 nan 0.000 0.477 161 N N 3.350 122.018 118.700 -0.052 0.000 2.844 161 N HA -0.264 4.476 4.740 0.000 0.000 0.298 161 N C 0.563 176.112 175.510 0.065 0.000 1.063 161 N CA 1.332 54.388 53.050 0.011 0.000 0.818 161 N CB -0.939 37.520 38.487 -0.047 0.000 0.971 161 N HN 0.950 nan 8.380 nan 0.000 0.596 162 G N 0.052 108.937 108.800 0.141 0.000 2.493 162 G HA2 -0.267 3.693 3.960 0.000 0.000 0.206 162 G HA3 -0.267 3.693 3.960 0.000 0.000 0.206 162 G C -0.407 174.649 174.900 0.259 0.000 1.109 162 G CA 0.106 45.291 45.100 0.141 0.000 0.689 162 G HN 0.737 nan 8.290 nan 0.000 0.516 163 Q N 0.886 120.833 119.800 0.245 0.000 2.312 163 Q HA 0.538 4.878 4.340 0.000 0.000 0.263 163 Q C -0.378 175.618 176.000 -0.005 0.000 0.995 163 Q CA -0.580 55.340 55.803 0.195 0.000 0.853 163 Q CB 2.317 31.094 28.738 0.064 0.000 1.300 163 Q HN 0.457 nan 8.270 nan 0.000 0.448 164 E N 2.132 122.093 120.200 -0.400 0.000 2.415 164 E HA -0.054 4.296 4.350 0.000 0.000 0.263 164 E C -0.847 175.495 176.600 -0.429 0.000 0.995 164 E CA 0.122 55.876 56.400 -1.077 0.000 0.915 164 E CB 0.668 29.768 29.700 -0.999 0.000 0.951 164 E HN 0.385 nan 8.360 nan 0.000 0.449 165 E N 2.607 122.614 120.200 -0.321 0.000 2.199 165 E HA 0.182 4.532 4.350 0.000 0.000 0.269 165 E C -0.089 176.461 176.600 -0.084 0.000 0.899 165 E CA -0.380 55.944 56.400 -0.128 0.000 0.772 165 E CB 1.600 31.273 29.700 -0.045 0.000 1.155 165 E HN 0.530 nan 8.360 nan 0.000 0.408 166 T N 0.301 114.817 114.554 -0.063 0.000 2.964 166 T HA 0.153 4.503 4.350 0.000 0.000 0.249 166 T C 0.745 175.430 174.700 -0.026 0.000 1.000 166 T CA 0.412 62.491 62.100 -0.034 0.000 0.992 166 T CB -0.362 68.481 68.868 -0.041 0.000 1.087 166 T HN 0.371 nan 8.240 nan 0.000 0.489 167 V N 0.648 120.541 119.914 -0.035 0.000 2.686 167 V HA 0.687 4.807 4.120 0.000 0.000 0.295 167 V C 1.443 177.508 176.094 -0.049 0.000 1.055 167 V CA 0.432 62.710 62.300 -0.036 0.000 1.050 167 V CB 0.133 31.935 31.823 -0.034 0.000 0.984 167 V HN 0.999 nan 8.190 nan 0.000 0.482 168 G N 2.830 111.598 108.800 -0.053 0.000 2.199 168 G HA2 -0.191 3.769 3.960 0.000 0.000 0.254 168 G HA3 -0.191 3.769 3.960 0.000 0.000 0.254 168 G C 0.113 174.960 174.900 -0.087 0.000 0.982 168 G CA 0.043 45.096 45.100 -0.077 0.000 0.632 168 G HN 1.456 nan 8.290 nan 0.000 0.529 169 V N 1.092 120.975 119.914 -0.051 0.000 2.498 169 V HA 0.672 4.792 4.120 0.000 0.000 0.279 169 V C 0.547 176.653 176.094 0.020 0.000 1.048 169 V CA 0.528 62.824 62.300 -0.007 0.000 0.967 169 V CB 1.581 33.448 31.823 0.073 0.000 0.988 169 V HN 0.555 nan 8.190 nan 0.000 0.473 170 S N 3.429 119.153 115.700 0.039 0.000 2.557 170 S HA 0.687 5.157 4.470 0.000 0.000 0.291 170 S C -0.622 174.021 174.600 0.072 0.000 1.116 170 S CA -0.399 57.824 58.200 0.038 0.000 0.992 170 S CB 1.708 64.913 63.200 0.009 0.000 1.028 170 S HN 0.948 nan 8.310 nan 0.000 0.484 171 S N 2.776 118.511 115.700 0.059 0.000 2.542 171 S HA 0.745 5.216 4.470 0.000 0.000 0.293 171 S C 0.170 174.798 174.600 0.047 0.000 1.089 171 S CA -0.200 58.038 58.200 0.065 0.000 0.961 171 S CB 1.457 64.693 63.200 0.061 0.000 1.062 171 S HN 1.000 nan 8.310 nan 0.000 0.483 172 T N 1.678 116.264 114.554 0.053 0.000 2.771 172 T HA 0.463 4.813 4.350 0.000 0.000 0.290 172 T C 0.178 174.903 174.700 0.042 0.000 1.005 172 T CA -0.456 61.671 62.100 0.046 0.000 0.944 172 T CB 0.189 69.089 68.868 0.054 0.000 1.147 172 T HN 0.762 nan 8.240 nan 0.000 0.534 173 Q N -0.450 119.373 119.800 0.037 0.000 2.199 173 Q HA 0.454 4.794 4.340 0.000 0.000 0.232 173 Q C -0.562 175.465 176.000 0.045 0.000 0.969 173 Q CA -1.055 54.766 55.803 0.029 0.000 0.925 173 Q CB 0.990 29.740 28.738 0.019 0.000 1.198 173 Q HN 0.582 nan 8.270 nan 0.000 0.494 174 L N 2.183 123.421 121.223 0.026 0.000 2.562 174 L HA 0.046 4.386 4.340 0.000 0.000 0.271 174 L C -0.940 175.976 176.870 0.077 0.000 1.167 174 L CA 0.463 55.323 54.840 0.034 0.000 0.917 174 L CB 0.101 42.103 42.059 -0.095 0.000 1.187 174 L HN 0.362 nan 8.230 nan 0.000 0.482 175 I N 5.951 126.600 120.570 0.130 0.000 2.325 175 I HA 0.271 4.441 4.170 0.000 0.000 0.291 175 I C 0.522 176.764 176.117 0.208 0.000 1.019 175 I CA -0.121 61.256 61.300 0.129 0.000 1.302 175 I CB 0.726 38.779 38.000 0.089 0.000 1.401 175 I HN 0.642 nan 8.210 nan 0.000 0.485 176 R N 5.597 126.210 120.500 0.187 0.000 2.196 176 R HA 0.215 4.555 4.340 0.000 0.000 0.340 176 R C 0.655 176.925 176.300 -0.049 0.000 1.043 176 R CA -0.360 55.813 56.100 0.122 0.000 0.883 176 R CB 0.545 30.929 30.300 0.141 0.000 1.078 176 R HN 0.478 nan 8.270 nan 0.000 0.462 177 N N 2.865 121.475 118.700 -0.149 0.000 2.459 177 N HA -0.045 4.695 4.740 0.000 0.000 0.181 177 N C 1.155 176.595 175.510 -0.117 0.000 1.046 177 N CA 1.180 54.160 53.050 -0.116 0.000 0.904 177 N CB 0.322 38.734 38.487 -0.125 0.000 0.964 177 N HN 0.936 nan 8.380 nan 0.000 0.444 178 G N 1.244 109.939 108.800 -0.175 0.000 2.241 178 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 178 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 178 G C -0.098 174.725 174.900 -0.127 0.000 0.998 178 G CA 0.486 45.498 45.100 -0.147 0.000 0.621 178 G HN 0.535 nan 8.290 nan 0.000 0.519 179 D N -1.490 118.855 120.400 -0.093 0.000 3.008 179 D HA 0.369 5.009 4.640 0.000 0.000 0.312 179 D C 0.531 176.916 176.300 0.141 0.000 1.361 179 D CA -1.274 52.756 54.000 0.050 0.000 0.858 179 D CB -0.981 39.837 40.800 0.030 0.000 1.098 179 D HN 0.620 nan 8.370 nan 0.000 0.482 180 W N 0.218 121.374 121.300 -0.239 0.000 4.849 180 W HA -0.236 4.424 4.660 -0.000 0.000 0.358 180 W C -0.045 176.299 176.519 -0.292 0.000 1.331 180 W CA 0.972 58.133 57.345 -0.307 0.000 0.844 180 W CB -2.595 26.637 29.460 -0.380 0.000 2.434 180 W HN 0.411 nan 8.180 nan 0.000 1.458 181 T N -3.271 111.123 114.554 -0.266 0.000 2.923 181 T HA 0.796 5.146 4.350 0.000 0.000 0.311 181 T C -0.625 173.671 174.700 -0.673 0.000 1.183 181 T CA -1.007 60.901 62.100 -0.321 0.000 1.020 181 T CB 2.147 70.921 68.868 -0.157 0.000 1.165 181 T HN -0.062 nan 8.240 nan 0.000 0.482 182 F N 0.803 120.445 119.950 -0.514 0.000 2.613 182 F HA 0.800 5.327 4.527 0.000 0.000 0.342 182 F C 0.265 175.604 175.800 -0.768 0.000 1.066 182 F CA -0.690 56.900 58.000 -0.682 0.000 1.002 182 F CB 2.138 40.584 39.000 -0.923 0.000 1.319 182 F HN 0.942 nan 8.300 nan 0.000 0.495 183 Q N -0.093 119.661 119.800 -0.077 0.000 2.522 183 Q HA 0.798 5.138 4.340 0.000 0.000 0.285 183 Q C -2.302 173.869 176.000 0.285 0.000 0.982 183 Q CA -1.073 54.839 55.803 0.182 0.000 0.805 183 Q CB 2.800 31.601 28.738 0.105 0.000 1.457 183 Q HN 0.593 nan 8.270 nan 0.000 0.394 184 V N 1.332 121.429 119.914 0.304 0.000 3.000 184 V HA 0.587 4.707 4.120 0.000 0.000 0.300 184 V C -2.136 174.041 176.094 0.138 0.000 1.251 184 V CA -0.600 61.821 62.300 0.201 0.000 0.972 184 V CB 2.304 34.249 31.823 0.204 0.000 1.065 184 V HN 0.751 nan 8.190 nan 0.000 0.431 185 L N 5.665 126.950 121.223 0.103 0.000 2.346 185 L HA 0.792 5.132 4.340 0.000 0.000 0.274 185 L C -0.490 176.439 176.870 0.099 0.000 1.007 185 L CA -0.448 54.447 54.840 0.092 0.000 0.818 185 L CB 2.087 44.195 42.059 0.082 0.000 1.284 185 L HN 0.481 nan 8.230 nan 0.000 0.424 186 V N 3.502 123.495 119.914 0.132 0.000 2.419 186 V HA 0.449 4.569 4.120 0.000 0.000 0.287 186 V C -0.122 176.190 176.094 0.363 0.000 1.017 186 V CA -0.556 61.869 62.300 0.209 0.000 0.844 186 V CB 1.340 33.264 31.823 0.170 0.000 1.011 186 V HN 0.669 nan 8.190 nan 0.000 0.429 187 M N 5.166 124.895 119.600 0.215 0.000 2.291 187 M HA 0.644 5.124 4.480 0.000 0.000 0.324 187 M C -0.690 175.592 176.300 -0.031 0.000 1.148 187 M CA -0.241 55.120 55.300 0.100 0.000 1.104 187 M CB 1.279 33.883 32.600 0.005 0.000 1.483 187 M HN 0.543 nan 8.290 nan 0.000 0.467 188 L N 1.275 122.285 121.223 -0.356 0.000 2.482 188 L HA 0.557 4.897 4.340 0.000 0.000 0.269 188 L C -1.126 175.454 176.870 -0.484 0.000 0.967 188 L CA -0.389 54.067 54.840 -0.641 0.000 0.851 188 L CB 1.711 42.813 42.059 -1.594 0.000 1.242 188 L HN 0.611 nan 8.230 nan 0.000 0.404 189 E N 4.350 124.366 120.200 -0.307 0.000 2.289 189 E HA 0.691 5.041 4.350 0.000 0.000 0.278 189 E C -0.574 175.888 176.600 -0.230 0.000 1.032 189 E CA 0.170 56.434 56.400 -0.226 0.000 0.854 189 E CB 0.813 30.423 29.700 -0.150 0.000 1.046 189 E HN 0.640 nan 8.360 nan 0.000 0.409 190 M N 0.231 119.708 119.600 -0.205 0.000 3.147 190 M HA 0.513 4.993 4.480 0.000 0.000 0.276 190 M C -1.226 175.037 176.300 -0.061 0.000 1.211 190 M CA -0.750 54.467 55.300 -0.139 0.000 0.820 190 M CB 1.547 33.991 32.600 -0.259 0.000 1.621 190 M HN 0.057 nan 8.290 nan 0.000 0.507 191 T N 1.675 116.248 114.554 0.032 0.000 2.890 191 T HA 0.668 5.018 4.350 0.000 0.000 0.295 191 T C -2.970 171.821 174.700 0.153 0.000 0.993 191 T CA -0.893 61.255 62.100 0.080 0.000 0.979 191 T CB 1.660 70.582 68.868 0.090 0.000 0.967 191 T HN 0.599 nan 8.240 nan 0.000 0.441 192 P HA 0.390 nan 4.420 nan 0.000 0.276 192 P C -0.690 176.740 177.300 0.217 0.000 1.264 192 P CA -0.591 62.677 63.100 0.279 0.000 0.769 192 P CB 0.633 32.526 31.700 0.320 0.000 0.840 193 R N 3.199 123.830 120.500 0.218 0.000 2.437 193 R HA 0.278 4.618 4.340 0.000 0.000 0.310 193 R C 0.371 176.742 176.300 0.118 0.000 0.955 193 R CA -0.865 55.318 56.100 0.137 0.000 0.851 193 R CB 1.025 31.389 30.300 0.106 0.000 1.161 193 R HN 0.473 nan 8.270 nan 0.000 0.446 194 R N 1.321 121.870 120.500 0.081 0.000 2.537 194 R HA 0.270 4.610 4.340 0.000 0.000 0.281 194 R C 0.355 176.680 176.300 0.042 0.000 0.988 194 R CA 0.852 56.983 56.100 0.051 0.000 1.077 194 R CB 0.015 30.333 30.300 0.029 0.000 0.932 194 R HN 0.750 nan 8.270 nan 0.000 0.409 195 G N 1.237 110.056 108.800 0.032 0.000 2.213 195 G HA2 -0.255 3.705 3.960 0.000 0.000 0.226 195 G HA3 -0.255 3.705 3.960 0.000 0.000 0.226 195 G C -0.175 174.739 174.900 0.022 0.000 0.992 195 G CA 0.017 45.130 45.100 0.021 0.000 0.632 195 G HN 0.668 nan 8.290 nan 0.000 0.511 196 E N -0.191 120.038 120.200 0.048 0.000 2.313 196 E HA 0.556 4.906 4.350 0.000 0.000 0.272 196 E C -0.519 176.112 176.600 0.051 0.000 1.038 196 E CA -0.427 55.982 56.400 0.014 0.000 0.863 196 E CB 2.213 31.946 29.700 0.055 0.000 1.060 196 E HN 0.126 nan 8.360 nan 0.000 0.402 197 V N 3.724 123.609 119.914 -0.048 0.000 2.488 197 V HA 0.207 4.327 4.120 0.000 0.000 0.293 197 V C -1.432 174.710 176.094 0.080 0.000 1.027 197 V CA -0.802 61.553 62.300 0.092 0.000 0.862 197 V CB 0.448 32.317 31.823 0.077 0.000 1.008 197 V HN 0.559 nan 8.190 nan 0.000 0.428 198 Y N 2.642 123.173 120.300 0.386 0.000 2.328 198 Y HA 0.655 5.205 4.550 -0.000 0.000 0.337 198 Y C 0.854 177.053 175.900 0.498 0.000 1.008 198 Y CA -0.571 57.788 58.100 0.432 0.000 1.129 198 Y CB 2.028 40.712 38.460 0.374 0.000 1.185 198 Y HN 0.678 nan 8.280 nan 0.000 0.476 199 T N -0.482 114.456 114.554 0.641 0.000 2.893 199 T HA 0.464 4.814 4.350 0.000 0.000 0.291 199 T C -1.049 173.917 174.700 0.443 0.000 1.028 199 T CA -0.856 61.520 62.100 0.460 0.000 0.995 199 T CB 1.335 70.372 68.868 0.283 0.000 1.051 199 T HN 0.756 nan 8.240 nan 0.000 0.470 200 c N 3.734 122.378 118.600 0.074 0.000 2.264 200 c HA 0.641 5.211 4.570 0.000 0.000 0.324 200 c C -0.624 173.414 174.090 -0.087 0.000 1.267 200 c CA -0.362 55.795 56.329 -0.287 0.000 1.618 200 c CB -1.705 40.411 42.510 -0.657 0.000 2.278 200 c HN 1.017 nan 8.230 nan 0.000 0.499 201 H N 3.027 122.047 119.070 -0.083 0.000 2.488 201 H HA 0.600 5.156 4.556 0.000 0.000 0.322 201 H C -0.333 174.947 175.328 -0.079 0.000 1.078 201 H CA -0.115 55.906 56.048 -0.045 0.000 1.260 201 H CB 1.382 31.179 29.762 0.060 0.000 1.425 201 H HN 0.476 nan 8.280 nan 0.000 0.471 202 V N 4.264 124.172 119.914 -0.009 0.000 2.443 202 V HA 0.235 4.355 4.120 0.000 0.000 0.293 202 V C -0.462 175.616 176.094 -0.027 0.000 1.021 202 V CA -0.918 61.352 62.300 -0.050 0.000 0.848 202 V CB 1.401 33.156 31.823 -0.113 0.000 0.998 202 V HN 0.844 nan 8.190 nan 0.000 0.424 203 E N 4.489 124.680 120.200 -0.015 0.000 2.171 203 E HA 0.673 5.023 4.350 0.000 0.000 0.271 203 E C -1.021 175.580 176.600 0.002 0.000 0.916 203 E CA -0.781 55.619 56.400 0.001 0.000 0.774 203 E CB 2.517 32.220 29.700 0.005 0.000 1.128 203 E HN 0.720 nan 8.360 nan 0.000 0.403 204 H N 2.939 121.960 119.070 -0.083 0.000 2.930 204 H HA 0.205 4.761 4.556 0.000 0.000 0.371 204 H C -2.326 172.985 175.328 -0.028 0.000 1.169 204 H CA -2.034 53.963 56.048 -0.085 0.000 1.157 204 H CB 2.430 32.117 29.762 -0.125 0.000 1.789 204 H HN 0.253 nan 8.280 nan 0.000 0.547 205 P HA -0.194 nan 4.420 nan 0.000 0.217 205 P C 1.400 178.753 177.300 0.089 0.000 1.148 205 P CA 2.327 65.327 63.100 -0.167 0.000 0.834 205 P CB 0.200 31.738 31.700 -0.271 0.000 0.783 206 S N -2.033 113.913 115.700 0.411 0.000 2.453 206 S HA -0.029 4.441 4.470 0.000 0.000 0.231 206 S C 0.853 175.553 174.600 0.167 0.000 1.005 206 S CA 0.521 58.900 58.200 0.299 0.000 0.949 206 S CB -0.794 62.590 63.200 0.306 0.000 0.774 206 S HN -0.101 nan 8.310 nan 0.000 0.510 207 L N 2.170 123.489 121.223 0.159 0.000 2.326 207 L HA 0.484 4.824 4.340 0.000 0.000 0.278 207 L C 1.255 178.153 176.870 0.048 0.000 1.092 207 L CA 0.025 54.910 54.840 0.075 0.000 0.810 207 L CB 1.168 43.259 42.059 0.054 0.000 1.153 207 L HN 0.222 nan 8.230 nan 0.000 0.439 208 K N 0.910 121.327 120.400 0.030 0.000 2.305 208 K HA 0.044 4.364 4.320 0.000 0.000 0.199 208 K C 0.376 176.983 176.600 0.011 0.000 1.047 208 K CA 0.353 56.651 56.287 0.019 0.000 0.976 208 K CB 0.483 32.991 32.500 0.014 0.000 0.765 208 K HN 0.517 nan 8.250 nan 0.000 0.474 209 S N 0.676 116.380 115.700 0.007 0.000 2.548 209 S HA 0.437 4.907 4.470 0.000 0.000 0.276 209 S C -2.817 171.778 174.600 -0.008 0.000 1.129 209 S CA -1.713 56.486 58.200 -0.002 0.000 0.931 209 S CB 1.350 64.545 63.200 -0.009 0.000 1.068 209 S HN -0.079 nan 8.310 nan 0.000 0.480 210 P HA 0.151 nan 4.420 nan 0.000 0.264 210 P C -0.808 176.454 177.300 -0.063 0.000 1.179 210 P CA 0.192 63.281 63.100 -0.019 0.000 0.763 210 P CB 0.206 31.912 31.700 0.010 0.000 0.806 211 I N 1.984 122.508 120.570 -0.077 0.000 2.440 211 I HA 0.340 4.510 4.170 0.000 0.000 0.294 211 I C 0.430 176.430 176.117 -0.194 0.000 0.995 211 I CA -0.120 61.115 61.300 -0.108 0.000 1.306 211 I CB 1.370 39.322 38.000 -0.082 0.000 1.407 211 I HN 0.349 nan 8.210 nan 0.000 0.501 212 T N 2.728 117.147 114.554 -0.224 0.000 3.031 212 T HA 0.546 4.896 4.350 0.000 0.000 0.305 212 T C -0.779 173.814 174.700 -0.179 0.000 0.985 212 T CA -0.680 61.218 62.100 -0.337 0.000 1.008 212 T CB 1.013 69.529 68.868 -0.586 0.000 1.005 212 T HN 0.159 nan 8.240 nan 0.000 0.444 213 V N 3.279 123.122 119.914 -0.119 0.000 2.472 213 V HA 0.560 4.680 4.120 0.000 0.000 0.290 213 V C 0.368 176.502 176.094 0.068 0.000 1.037 213 V CA -0.665 61.625 62.300 -0.017 0.000 0.908 213 V CB 1.452 33.275 31.823 -0.000 0.000 0.985 213 V HN 1.001 nan 8.190 nan 0.000 0.454 214 E N 2.646 122.919 120.200 0.120 0.000 2.222 214 E HA 0.499 4.849 4.350 0.000 0.000 0.267 214 E C -1.753 175.052 176.600 0.342 0.000 0.963 214 E CA -0.761 55.767 56.400 0.214 0.000 0.837 214 E CB 1.857 31.635 29.700 0.129 0.000 1.183 214 E HN 0.665 nan 8.360 nan 0.000 0.403 215 W N 3.979 125.397 121.300 0.196 0.000 2.642 215 W HA 0.311 4.971 4.660 0.000 0.000 0.304 215 W C -1.235 175.414 176.519 0.217 0.000 1.023 215 W CA -0.568 56.895 57.345 0.197 0.000 1.290 215 W CB 0.784 30.387 29.460 0.239 0.000 1.190 215 W HN 0.320 nan 8.180 nan 0.000 0.374 216 K N 4.194 124.515 120.400 -0.131 0.000 2.322 216 K HA 0.540 4.860 4.320 0.000 0.000 0.283 216 K C 0.717 177.039 176.600 -0.463 0.000 1.042 216 K CA -0.227 55.979 56.287 -0.134 0.000 0.958 216 K CB 1.166 33.589 32.500 -0.129 0.000 0.984 216 K HN 0.450 nan 8.250 nan 0.000 0.473 217 A N 0.000 122.772 122.820 -0.080 0.000 2.254 217 A HA 0.000 4.320 4.320 0.000 0.000 0.244 217 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 217 A CB 0.000 19.202 19.000 0.337 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486