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 2bwa_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVELcGRWDA RDVAGGRYRV INNVWGAETA QcIEVGLETG NFTITRADHD DATA SEQUENCE NGNNVAAYPA IYFGcHWGAc TSNSGLPRRV QELSDVRTSW TLTPITTGRW DATA SEQUENCE NAAYDIWFSP VTNSGNGYSG GAELMIWLNW NGGVMPGGSR VATVELAGAT DATA SEQUENCE WEVWYADWDW NYIAYRRTTP TTSVSELDLK AFIDDAVARG YIRPEWYLHA DATA SEQUENCE VETGFELWEG GAGLRSADFS VTVQKL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.710 174.700 0.016 0.000 1.109 2 T CA 0.000 62.114 62.100 0.024 0.000 1.349 2 T CB 0.000 68.884 68.868 0.027 0.000 0.612 3 V N 0.319 120.243 119.914 0.017 0.000 2.735 3 V HA 0.725 4.857 4.120 0.021 0.000 0.310 3 V C -0.628 175.467 176.094 0.001 0.000 1.061 3 V CA -0.637 61.667 62.300 0.007 0.000 0.913 3 V CB 1.609 33.435 31.823 0.005 0.000 1.005 3 V HN 1.133 nan 8.190 nan 0.000 0.428 4 E N 5.607 125.803 120.200 -0.006 0.000 2.197 4 E HA 0.510 4.873 4.350 0.021 0.000 0.281 4 E C -1.549 175.036 176.600 -0.025 0.000 0.995 4 E CA -0.586 55.806 56.400 -0.015 0.000 0.808 4 E CB 1.286 30.976 29.700 -0.016 0.000 1.093 4 E HN 0.683 nan 8.360 nan 0.000 0.394 5 L N 5.019 126.218 121.223 -0.040 0.000 2.325 5 L HA 0.382 4.735 4.340 0.021 0.000 0.281 5 L C -0.063 176.772 176.870 -0.059 0.000 1.004 5 L CA -0.842 53.968 54.840 -0.050 0.000 0.823 5 L CB 1.409 43.425 42.059 -0.071 0.000 1.236 5 L HN 0.762 nan 8.230 nan 0.000 0.415 6 c N 0.908 119.477 118.600 -0.052 0.000 3.545 6 c HA 0.224 4.807 4.570 0.021 0.000 0.368 6 c C 1.460 175.508 174.090 -0.071 0.000 1.400 6 c CA -0.477 55.815 56.329 -0.062 0.000 1.848 6 c CB 0.392 42.870 42.510 -0.053 0.000 2.576 6 c HN 0.934 nan 8.230 nan 0.000 0.683 7 G N 0.503 109.268 108.800 -0.058 0.000 2.441 7 G HA2 0.255 4.227 3.960 0.021 0.000 0.243 7 G HA3 0.255 4.227 3.960 0.021 0.000 0.243 7 G C 0.869 175.697 174.900 -0.120 0.000 1.281 7 G CA -0.135 44.927 45.100 -0.063 0.000 0.854 7 G HN 0.530 nan 8.290 nan 0.000 0.560 8 R N 1.127 121.496 120.500 -0.218 0.000 2.119 8 R HA -0.157 4.195 4.340 0.021 0.000 0.246 8 R C 0.778 176.738 176.300 -0.568 0.000 1.146 8 R CA 1.841 57.650 56.100 -0.485 0.000 0.962 8 R CB -0.141 29.739 30.300 -0.699 0.000 0.863 8 R HN 0.706 nan 8.270 nan 0.000 0.442 9 W N 1.051 122.343 121.300 -0.013 0.000 2.693 9 W HA 0.279 4.950 4.660 0.019 0.000 0.415 9 W C -0.626 175.882 176.519 -0.019 0.000 0.932 9 W CA -1.351 55.986 57.345 -0.014 0.000 2.200 9 W CB 0.489 29.940 29.460 -0.014 0.000 1.188 9 W HN -0.072 nan 8.180 nan 0.000 0.665 10 D N 1.451 121.917 120.400 0.110 0.000 2.378 10 D HA 0.418 5.071 4.640 0.021 0.000 0.238 10 D C 0.306 176.633 176.300 0.045 0.000 1.180 10 D CA 0.716 54.750 54.000 0.057 0.000 0.895 10 D CB 1.181 41.977 40.800 -0.005 0.000 1.192 10 D HN 0.082 nan 8.370 nan 0.000 0.438 11 A N 0.924 123.759 122.820 0.026 0.000 2.601 11 A HA 0.754 5.086 4.320 0.021 0.000 0.291 11 A C -1.188 176.391 177.584 -0.009 0.000 1.075 11 A CA -0.788 51.253 52.037 0.006 0.000 0.671 11 A CB 1.756 20.788 19.000 0.052 0.000 1.277 11 A HN 0.329 nan 8.150 nan 0.000 0.417 12 R N 0.998 121.481 120.500 -0.028 0.000 2.535 12 R HA 0.349 4.701 4.340 0.021 0.000 0.274 12 R C -1.925 174.357 176.300 -0.030 0.000 1.090 12 R CA -0.637 55.450 56.100 -0.021 0.000 0.930 12 R CB 1.923 32.213 30.300 -0.018 0.000 1.223 12 R HN 0.878 nan 8.270 nan 0.000 0.441 13 D N 2.014 122.402 120.400 -0.020 0.000 2.345 13 D HA 0.328 4.981 4.640 0.021 0.000 0.247 13 D C 0.438 176.741 176.300 0.005 0.000 1.108 13 D CA 0.109 54.094 54.000 -0.025 0.000 0.894 13 D CB 1.480 42.267 40.800 -0.020 0.000 1.203 13 D HN 0.281 nan 8.370 nan 0.000 0.430 14 V N -2.577 117.355 119.914 0.030 0.000 3.182 14 V HA 0.782 4.914 4.120 0.021 0.000 0.308 14 V C 0.009 176.158 176.094 0.093 0.000 1.240 14 V CA -0.752 61.593 62.300 0.075 0.000 1.063 14 V CB 1.162 33.057 31.823 0.120 0.000 1.076 14 V HN 0.724 nan 8.190 nan 0.000 0.446 15 A N 0.392 123.281 122.820 0.115 0.000 2.640 15 A HA 0.217 4.550 4.320 0.021 0.000 0.300 15 A C 1.971 179.564 177.584 0.015 0.000 1.499 15 A CA 1.473 53.572 52.037 0.103 0.000 0.759 15 A CB -1.799 17.334 19.000 0.223 0.000 1.048 15 A HN 3.215 nan 8.150 nan 0.000 0.450 16 G N -1.887 106.922 108.800 0.014 0.000 2.203 16 G HA2 0.206 4.179 3.960 0.021 0.000 0.263 16 G HA3 0.206 4.179 3.960 0.021 0.000 0.263 16 G C 1.223 176.106 174.900 -0.029 0.000 1.012 16 G CA 1.019 46.115 45.100 -0.006 0.000 0.749 16 G HN 3.023 nan 8.290 nan 0.000 0.512 17 G N -1.074 107.705 108.800 -0.035 0.000 2.194 17 G HA2 -0.305 3.667 3.960 0.021 0.000 0.236 17 G HA3 -0.305 3.667 3.960 0.021 0.000 0.236 17 G C 1.058 175.895 174.900 -0.104 0.000 0.987 17 G CA 1.240 46.309 45.100 -0.053 0.000 0.635 17 G HN 1.114 nan 8.290 nan 0.000 0.520 18 R N -0.811 119.580 120.500 -0.183 0.000 2.115 18 R HA 0.151 4.503 4.340 0.021 0.000 0.230 18 R C 0.503 176.528 176.300 -0.458 0.000 1.111 18 R CA 1.365 57.245 56.100 -0.366 0.000 0.976 18 R CB -0.084 29.859 30.300 -0.595 0.000 0.870 18 R HN 0.456 nan 8.270 nan 0.000 0.445 19 Y N -1.511 118.863 120.300 0.124 0.000 2.662 19 Y HA 0.504 5.064 4.550 0.016 0.000 0.335 19 Y C -0.579 175.244 175.900 -0.128 0.000 1.066 19 Y CA -1.356 56.793 58.100 0.082 0.000 1.116 19 Y CB 1.166 39.764 38.460 0.230 0.000 1.308 19 Y HN -0.188 nan 8.280 nan 0.000 0.502 20 R N 0.452 120.838 120.500 -0.189 0.000 2.604 20 R HA 0.774 5.127 4.340 0.021 0.000 0.281 20 R C -2.365 173.747 176.300 -0.314 0.000 1.020 20 R CA -0.608 55.288 56.100 -0.340 0.000 0.899 20 R CB 1.759 31.698 30.300 -0.602 0.000 1.205 20 R HN 0.565 nan 8.270 nan 0.000 0.450 21 V N 6.234 126.050 119.914 -0.164 0.000 2.427 21 V HA 0.482 4.615 4.120 0.021 0.000 0.286 21 V C 0.092 176.087 176.094 -0.165 0.000 1.034 21 V CA -0.587 61.603 62.300 -0.183 0.000 0.893 21 V CB 1.467 33.190 31.823 -0.167 0.000 0.982 21 V HN 0.658 nan 8.190 nan 0.000 0.452 22 I N 0.962 121.415 120.570 -0.195 0.000 2.498 22 I HA 0.612 4.794 4.170 0.021 0.000 0.290 22 I C 0.616 176.610 176.117 -0.205 0.000 1.032 22 I CA -0.680 60.551 61.300 -0.114 0.000 1.073 22 I CB 1.972 39.968 38.000 -0.007 0.000 1.251 22 I HN 0.382 nan 8.210 nan 0.000 0.426 23 N N 3.575 122.190 118.700 -0.143 0.000 2.142 23 N HA -0.184 4.569 4.740 0.021 0.000 0.186 23 N C 0.722 176.170 175.510 -0.103 0.000 1.023 23 N CA 1.446 54.400 53.050 -0.161 0.000 0.852 23 N CB -0.182 38.230 38.487 -0.125 0.000 0.998 23 N HN 0.888 nan 8.380 nan 0.000 0.424 24 N N -0.759 117.923 118.700 -0.030 0.000 2.696 24 N HA -0.161 4.592 4.740 0.021 0.000 0.256 24 N C -1.459 174.031 175.510 -0.033 0.000 1.031 24 N CA 0.376 53.467 53.050 0.068 0.000 0.730 24 N CB -1.184 37.398 38.487 0.159 0.000 0.894 24 N HN 0.024 nan 8.380 nan 0.000 0.544 25 V N 3.215 122.934 119.914 -0.325 0.000 2.071 25 V HA 0.078 4.211 4.120 0.021 0.000 0.254 25 V C 1.770 177.545 176.094 -0.532 0.000 1.456 25 V CA -0.034 62.032 62.300 -0.391 0.000 1.383 25 V CB -0.852 30.767 31.823 -0.340 0.000 1.433 25 V HN 0.602 nan 8.190 nan 0.000 0.499 26 W N 2.080 123.159 121.300 -0.368 0.000 2.518 26 W HA 0.197 4.868 4.660 0.019 0.000 0.273 26 W C 0.947 177.407 176.519 -0.098 0.000 1.247 26 W CA 0.653 57.891 57.345 -0.179 0.000 1.288 26 W CB -0.100 29.420 29.460 0.101 0.000 1.107 26 W HN 0.557 nan 8.180 nan 0.000 0.586 27 G N 0.639 108.971 108.800 -0.780 0.000 3.774 27 G HA2 0.484 4.457 3.960 0.021 0.000 0.287 27 G HA3 0.484 4.457 3.960 0.021 0.000 0.287 27 G C -0.142 174.484 174.900 -0.456 0.000 1.030 27 G CA 0.372 45.054 45.100 -0.696 0.000 0.824 27 G HN 0.372 nan 8.290 nan 0.000 0.518 28 A N -0.564 122.032 122.820 -0.372 0.000 2.586 28 A HA 0.707 5.039 4.320 0.021 0.000 0.290 28 A C -0.121 177.357 177.584 -0.176 0.000 1.086 28 A CA -0.486 51.403 52.037 -0.247 0.000 0.665 28 A CB 0.682 19.517 19.000 -0.276 0.000 1.279 28 A HN 0.022 nan 8.150 nan 0.000 0.423 29 E N 0.034 120.175 120.200 -0.097 0.000 2.489 29 E HA 0.097 4.460 4.350 0.021 0.000 0.204 29 E C 0.046 176.624 176.600 -0.036 0.000 1.006 29 E CA 0.555 56.911 56.400 -0.073 0.000 0.936 29 E CB 0.433 30.103 29.700 -0.049 0.000 1.002 29 E HN 0.815 nan 8.360 nan 0.000 0.488 30 T N 0.407 114.972 114.554 0.019 0.000 2.932 30 T HA 0.323 4.685 4.350 0.021 0.000 0.312 30 T C 0.526 175.237 174.700 0.018 0.000 1.071 30 T CA -0.453 61.677 62.100 0.050 0.000 1.128 30 T CB 1.300 70.266 68.868 0.162 0.000 0.984 30 T HN 0.069 nan 8.240 nan 0.000 0.549 31 A N 2.022 124.794 122.820 -0.081 0.000 2.466 31 A HA 0.476 4.808 4.320 0.021 0.000 0.238 31 A C 0.347 177.809 177.584 -0.204 0.000 1.074 31 A CA -0.408 51.561 52.037 -0.114 0.000 0.774 31 A CB 0.128 19.064 19.000 -0.107 0.000 1.015 31 A HN 0.983 nan 8.150 nan 0.000 0.498 32 Q N 0.242 119.963 119.800 -0.132 0.000 2.443 32 Q HA 0.473 4.825 4.340 0.021 0.000 0.258 32 Q C -2.052 173.898 176.000 -0.085 0.000 0.967 32 Q CA -0.577 55.148 55.803 -0.129 0.000 0.951 32 Q CB 1.531 30.261 28.738 -0.013 0.000 1.459 32 Q HN 0.874 nan 8.270 nan 0.000 0.415 33 c N 3.879 122.430 118.600 -0.080 0.000 2.802 33 c HA 0.847 5.429 4.570 0.021 0.000 0.307 33 c C -0.509 173.552 174.090 -0.049 0.000 1.222 33 c CA -0.711 55.579 56.329 -0.065 0.000 1.580 33 c CB 1.084 43.560 42.510 -0.057 0.000 2.119 33 c HN 0.790 nan 8.230 nan 0.000 0.479 34 I N -0.734 119.806 120.570 -0.050 0.000 2.647 34 I HA 0.752 4.934 4.170 0.021 0.000 0.295 34 I C -0.997 175.121 176.117 0.002 0.000 1.078 34 I CA -0.392 60.901 61.300 -0.011 0.000 1.048 34 I CB 1.946 39.883 38.000 -0.106 0.000 1.239 34 I HN 0.492 nan 8.210 nan 0.000 0.421 35 E N 4.442 124.675 120.200 0.055 0.000 2.109 35 E HA 0.559 4.921 4.350 0.021 0.000 0.278 35 E C -1.467 175.192 176.600 0.099 0.000 0.954 35 E CA -0.519 55.909 56.400 0.047 0.000 0.779 35 E CB 1.708 31.427 29.700 0.032 0.000 1.093 35 E HN 0.551 nan 8.360 nan 0.000 0.401 36 V N 3.525 123.482 119.914 0.072 0.000 2.459 36 V HA 0.649 4.781 4.120 0.021 0.000 0.295 36 V C 0.630 176.772 176.094 0.079 0.000 1.029 36 V CA -0.798 61.563 62.300 0.102 0.000 0.874 36 V CB 1.906 33.760 31.823 0.051 0.000 0.985 36 V HN 0.779 nan 8.190 nan 0.000 0.438 37 G N 3.085 111.944 108.800 0.098 0.000 2.338 37 G HA2 0.459 4.432 3.960 0.021 0.000 0.295 37 G HA3 0.459 4.432 3.960 0.021 0.000 0.295 37 G C 0.610 175.559 174.900 0.081 0.000 1.132 37 G CA -0.429 44.716 45.100 0.076 0.000 0.922 37 G HN 0.759 nan 8.290 nan 0.000 0.427 38 L N 1.609 122.869 121.223 0.061 0.000 2.217 38 L HA -0.020 4.333 4.340 0.021 0.000 0.211 38 L C 2.433 179.347 176.870 0.072 0.000 1.107 38 L CA 0.765 55.640 54.840 0.059 0.000 0.783 38 L CB -0.019 42.064 42.059 0.040 0.000 0.919 38 L HN 0.471 nan 8.230 nan 0.000 0.442 39 E N -0.338 119.905 120.200 0.072 0.000 2.086 39 E HA -0.110 4.252 4.350 0.021 0.000 0.190 39 E C 2.208 178.876 176.600 0.113 0.000 0.975 39 E CA 1.840 58.288 56.400 0.079 0.000 0.813 39 E CB -0.101 29.636 29.700 0.062 0.000 0.768 39 E HN 0.536 nan 8.360 nan 0.000 0.457 40 T N -3.245 111.382 114.554 0.121 0.000 3.039 40 T HA 0.258 4.620 4.350 0.021 0.000 0.250 40 T C 1.645 176.463 174.700 0.197 0.000 1.052 40 T CA 0.942 63.134 62.100 0.154 0.000 1.125 40 T CB 0.459 69.400 68.868 0.121 0.000 0.908 40 T HN 0.252 nan 8.240 nan 0.000 0.473 41 G N 1.860 110.764 108.800 0.173 0.000 2.176 41 G HA2 -0.240 3.732 3.960 0.021 0.000 0.253 41 G HA3 -0.240 3.732 3.960 0.021 0.000 0.253 41 G C -0.099 174.930 174.900 0.216 0.000 0.979 41 G CA -0.126 45.087 45.100 0.189 0.000 0.641 41 G HN 0.638 nan 8.290 nan 0.000 0.530 42 N N 0.606 119.405 118.700 0.164 0.000 2.454 42 N HA 0.539 5.291 4.740 0.021 0.000 0.254 42 N C -0.088 175.538 175.510 0.194 0.000 1.228 42 N CA 0.959 54.078 53.050 0.115 0.000 0.900 42 N CB 0.322 38.844 38.487 0.059 0.000 1.089 42 N HN 0.754 nan 8.380 nan 0.000 0.449 43 F N -2.290 117.691 119.950 0.050 0.000 2.619 43 F HA 0.582 5.124 4.527 0.025 0.000 0.308 43 F C -0.739 175.075 175.800 0.023 0.000 1.097 43 F CA -0.900 57.117 58.000 0.028 0.000 0.953 43 F CB 1.100 40.112 39.000 0.019 0.000 1.287 43 F HN 0.081 nan 8.300 nan 0.000 0.446 44 T N 3.917 118.590 114.554 0.199 0.000 2.856 44 T HA 0.547 4.910 4.350 0.021 0.000 0.283 44 T C -0.198 174.576 174.700 0.123 0.000 1.008 44 T CA -0.536 61.593 62.100 0.049 0.000 0.997 44 T CB 1.491 70.343 68.868 -0.028 0.000 0.992 44 T HN 0.597 nan 8.240 nan 0.000 0.454 45 I N 3.542 124.127 120.570 0.025 0.000 2.363 45 I HA 0.115 4.297 4.170 0.021 0.000 0.292 45 I C 1.801 177.881 176.117 -0.063 0.000 1.075 45 I CA -0.140 61.160 61.300 0.001 0.000 1.333 45 I CB 0.976 38.924 38.000 -0.087 0.000 1.415 45 I HN 0.835 nan 8.210 nan 0.000 0.502 46 T N 2.929 117.458 114.554 -0.041 0.000 3.057 46 T HA 0.113 4.476 4.350 0.021 0.000 0.254 46 T C 0.748 175.405 174.700 -0.073 0.000 1.094 46 T CA 0.001 62.067 62.100 -0.056 0.000 1.088 46 T CB 0.238 69.083 68.868 -0.038 0.000 0.934 46 T HN 0.586 nan 8.240 nan 0.000 0.497 47 R N -0.038 120.411 120.500 -0.085 0.000 2.561 47 R HA 0.605 4.957 4.340 0.021 0.000 0.266 47 R C -2.335 173.870 176.300 -0.159 0.000 1.091 47 R CA -0.426 55.608 56.100 -0.110 0.000 0.927 47 R CB 1.675 31.917 30.300 -0.098 0.000 1.240 47 R HN 0.181 nan 8.270 nan 0.000 0.449 48 A N 3.512 126.207 122.820 -0.209 0.000 2.684 48 A HA 0.268 4.601 4.320 0.021 0.000 0.289 48 A C -1.049 176.304 177.584 -0.386 0.000 1.139 48 A CA -0.695 51.109 52.037 -0.388 0.000 0.793 48 A CB 0.994 19.845 19.000 -0.248 0.000 1.334 48 A HN 0.798 nan 8.150 nan 0.000 0.408 49 D N 1.218 121.356 120.400 -0.437 0.000 2.336 49 D HA 0.026 4.678 4.640 0.021 0.000 0.229 49 D C 0.318 176.516 176.300 -0.170 0.000 1.061 49 D CA 0.477 54.335 54.000 -0.237 0.000 0.875 49 D CB -0.099 40.608 40.800 -0.155 0.000 0.904 49 D HN 0.637 nan 8.370 nan 0.000 0.525 50 H N 0.909 119.967 119.070 -0.021 0.000 3.016 50 H HA 0.110 4.678 4.556 0.020 0.000 0.345 50 H C 0.323 175.665 175.328 0.023 0.000 1.066 50 H CA 0.671 56.710 56.048 -0.015 0.000 1.390 50 H CB 0.763 30.512 29.762 -0.021 0.000 1.344 50 H HN -0.040 nan 8.280 nan 0.000 0.605 51 D N 1.559 122.054 120.400 0.158 0.000 3.602 51 D HA -0.027 4.625 4.640 0.021 0.000 0.275 51 D C 0.231 176.587 176.300 0.094 0.000 1.348 51 D CA -0.375 53.695 54.000 0.117 0.000 0.768 51 D CB -0.451 40.393 40.800 0.073 0.000 1.373 51 D HN 0.389 nan 8.370 nan 0.000 0.683 52 N N 0.449 119.209 118.700 0.100 0.000 2.434 52 N HA 0.242 4.995 4.740 0.021 0.000 0.196 52 N C 1.201 176.773 175.510 0.104 0.000 1.183 52 N CA 1.036 54.118 53.050 0.055 0.000 0.849 52 N CB 0.272 38.732 38.487 -0.045 0.000 0.992 52 N HN 0.556 nan 8.380 nan 0.000 0.460 53 G N 0.817 109.694 108.800 0.129 0.000 2.574 53 G HA2 -0.381 3.591 3.960 0.021 0.000 0.286 53 G HA3 -0.381 3.591 3.960 0.021 0.000 0.286 53 G C 0.571 175.590 174.900 0.199 0.000 1.212 53 G CA 0.248 45.421 45.100 0.121 0.000 0.979 53 G HN 0.412 nan 8.290 nan 0.000 0.557 54 N N 2.444 121.242 118.700 0.163 0.000 2.461 54 N HA 0.033 4.785 4.740 0.021 0.000 0.188 54 N C 0.076 175.809 175.510 0.372 0.000 1.134 54 N CA 0.456 53.632 53.050 0.209 0.000 0.878 54 N CB -0.176 38.377 38.487 0.110 0.000 0.972 54 N HN 0.455 nan 8.380 nan 0.000 0.456 55 N N 0.389 119.263 118.700 0.290 0.000 2.362 55 N HA 0.182 4.934 4.740 0.021 0.000 0.298 55 N C -0.299 175.108 175.510 -0.171 0.000 1.048 55 N CA -0.409 52.710 53.050 0.116 0.000 0.858 55 N CB 2.597 41.080 38.487 -0.006 0.000 1.218 55 N HN -0.273 nan 8.380 nan 0.000 0.488 56 V N 1.730 121.341 119.914 -0.505 0.000 2.617 56 V HA -0.004 4.128 4.120 0.021 0.000 0.304 56 V C 1.501 177.040 176.094 -0.924 0.000 1.040 56 V CA 0.422 62.130 62.300 -0.986 0.000 1.149 56 V CB 0.629 31.981 31.823 -0.785 0.000 0.914 56 V HN 0.881 nan 8.190 nan 0.000 0.487 57 A N 4.038 126.371 122.820 -0.812 0.000 1.984 57 A HA 0.676 5.008 4.320 0.021 0.000 0.214 57 A C 0.975 177.951 177.584 -1.013 0.000 1.173 57 A CA 1.056 52.591 52.037 -0.837 0.000 0.673 57 A CB 0.084 18.607 19.000 -0.795 0.000 0.830 57 A HN 1.353 nan 8.150 nan 0.000 0.453 58 A N -2.684 119.631 122.820 -0.841 0.000 2.564 58 A HA 0.556 4.888 4.320 0.021 0.000 0.291 58 A C -1.669 175.895 177.584 -0.034 0.000 1.102 58 A CA -0.260 51.462 52.037 -0.525 0.000 0.660 58 A CB 0.312 19.070 19.000 -0.404 0.000 1.283 58 A HN 0.940 nan 8.150 nan 0.000 0.430 59 Y N 1.157 121.509 120.300 0.086 0.000 2.516 59 Y HA 0.436 4.999 4.550 0.022 0.000 0.329 59 Y C -2.814 173.169 175.900 0.138 0.000 1.095 59 Y CA -2.550 55.663 58.100 0.187 0.000 1.213 59 Y CB 1.389 40.052 38.460 0.339 0.000 1.109 59 Y HN 0.436 nan 8.280 nan 0.000 0.630 60 P HA 0.365 nan 4.420 nan 0.000 0.267 60 P C -0.550 176.533 177.300 -0.362 0.000 1.205 60 P CA 0.616 63.602 63.100 -0.190 0.000 0.765 60 P CB 1.579 33.258 31.700 -0.037 0.000 0.828 61 A N 3.716 126.243 122.820 -0.487 0.000 2.581 61 A HA 0.737 5.069 4.320 0.021 0.000 0.290 61 A C -1.553 175.849 177.584 -0.304 0.000 1.119 61 A CA -0.714 51.044 52.037 -0.464 0.000 0.670 61 A CB 1.250 19.765 19.000 -0.807 0.000 1.280 61 A HN 0.536 nan 8.150 nan 0.000 0.425 62 I N 0.456 120.819 120.570 -0.346 0.000 2.569 62 I HA 0.800 4.983 4.170 0.021 0.000 0.296 62 I C -1.366 174.517 176.117 -0.390 0.000 1.028 62 I CA -0.868 60.191 61.300 -0.403 0.000 1.082 62 I CB 1.778 39.415 38.000 -0.605 0.000 1.264 62 I HN 0.883 nan 8.210 nan 0.000 0.429 63 Y N 5.149 125.377 120.300 -0.121 0.000 2.615 63 Y HA 0.674 5.238 4.550 0.022 0.000 0.341 63 Y C -2.124 174.112 175.900 0.560 0.000 1.089 63 Y CA -1.565 56.649 58.100 0.190 0.000 1.049 63 Y CB 1.175 39.734 38.460 0.164 0.000 1.296 63 Y HN 0.489 nan 8.280 nan 0.000 0.470 64 F N 1.853 122.216 119.950 0.689 0.000 2.518 64 F HA 0.787 5.329 4.527 0.025 0.000 0.323 64 F C 0.245 176.341 175.800 0.493 0.000 1.129 64 F CA 0.413 58.751 58.000 0.564 0.000 0.920 64 F CB 1.498 40.821 39.000 0.539 0.000 1.160 64 F HN 1.208 nan 8.300 nan 0.000 0.440 65 G N 3.020 111.779 108.800 -0.069 0.000 2.418 65 G HA2 -0.106 3.866 3.960 0.021 0.000 0.206 65 G HA3 -0.106 3.866 3.960 0.021 0.000 0.206 65 G C -1.662 173.382 174.900 0.240 0.000 1.202 65 G CA -0.527 44.554 45.100 -0.033 0.000 1.061 65 G HN 0.904 nan 8.290 nan 0.000 0.563 66 c N 0.134 118.851 118.600 0.195 0.000 2.293 66 c HA 0.692 5.274 4.570 0.021 0.000 0.323 66 c C 0.025 174.171 174.090 0.093 0.000 1.240 66 c CA -0.429 56.004 56.329 0.174 0.000 1.497 66 c CB -0.148 42.434 42.510 0.121 0.000 2.171 66 c HN 0.841 nan 8.230 nan 0.000 0.465 67 H N 2.196 121.186 119.070 -0.132 0.000 2.623 67 H HA 0.251 4.820 4.556 0.022 0.000 0.299 67 H C 0.195 175.541 175.328 0.030 0.000 1.052 67 H CA -0.037 55.886 56.048 -0.208 0.000 1.231 67 H CB 0.211 29.489 29.762 -0.807 0.000 1.389 67 H HN 0.846 nan 8.280 nan 0.000 0.469 68 W N 4.349 125.269 121.300 -0.634 0.000 6.351 68 W HA -0.258 4.413 4.660 0.019 0.000 0.403 68 W C 1.092 177.385 176.519 -0.376 0.000 1.540 68 W CA 1.357 58.321 57.345 -0.634 0.000 1.055 68 W CB -1.572 27.489 29.460 -0.664 0.000 2.721 68 W HN 1.126 nan 8.180 nan 0.000 1.542 69 G N -1.335 107.334 108.800 -0.219 0.000 2.253 69 G HA2 -0.095 3.877 3.960 0.021 0.000 0.251 69 G HA3 -0.095 3.877 3.960 0.021 0.000 0.251 69 G C 0.240 175.132 174.900 -0.014 0.000 0.998 69 G CA 0.205 45.230 45.100 -0.125 0.000 0.621 69 G HN 1.368 nan 8.290 nan 0.000 0.524 70 A N 0.156 123.017 122.820 0.069 0.000 2.316 70 A HA 0.635 4.968 4.320 0.021 0.000 0.311 70 A C 0.552 178.278 177.584 0.237 0.000 1.339 70 A CA 0.404 52.528 52.037 0.146 0.000 0.960 70 A CB 0.200 19.326 19.000 0.210 0.000 1.152 70 A HN 0.950 nan 8.150 nan 0.000 0.547 71 c N 1.910 120.599 118.600 0.149 0.000 2.365 71 c HA 0.770 5.352 4.570 0.021 0.000 0.349 71 c C 1.362 175.504 174.090 0.087 0.000 1.191 71 c CA -0.232 56.186 56.329 0.148 0.000 2.114 71 c CB 1.170 43.709 42.510 0.048 0.000 2.367 71 c HN 0.946 nan 8.230 nan 0.000 0.530 72 T N 0.103 114.683 114.554 0.044 0.000 2.732 72 T HA 0.297 4.659 4.350 0.021 0.000 0.287 72 T C 0.099 174.750 174.700 -0.082 0.000 0.993 72 T CA -0.433 61.632 62.100 -0.059 0.000 0.966 72 T CB 0.320 69.124 68.868 -0.107 0.000 1.047 72 T HN 0.595 nan 8.240 nan 0.000 0.527 73 S N 1.774 117.423 115.700 -0.086 0.000 2.465 73 S HA 0.268 4.750 4.470 0.021 0.000 0.279 73 S C 0.298 174.853 174.600 -0.075 0.000 1.201 73 S CA -0.591 57.568 58.200 -0.069 0.000 1.053 73 S CB -0.361 62.808 63.200 -0.052 0.000 0.953 73 S HN 0.749 nan 8.310 nan 0.000 0.488 74 N N 1.707 120.370 118.700 -0.062 0.000 2.705 74 N HA -0.165 4.587 4.740 0.021 0.000 0.255 74 N C 1.010 176.487 175.510 -0.055 0.000 1.008 74 N CA 0.938 53.963 53.050 -0.042 0.000 0.742 74 N CB -1.177 37.304 38.487 -0.010 0.000 0.906 74 N HN 0.802 nan 8.380 nan 0.000 0.541 75 S N -1.534 114.055 115.700 -0.186 0.000 2.470 75 S HA 0.172 4.654 4.470 0.021 0.000 0.225 75 S C 1.640 176.160 174.600 -0.134 0.000 1.006 75 S CA 1.160 59.102 58.200 -0.429 0.000 0.934 75 S CB 0.384 63.027 63.200 -0.929 0.000 0.778 75 S HN 1.027 nan 8.310 nan 0.000 0.517 76 G N 0.710 109.473 108.800 -0.062 0.000 2.162 76 G HA2 -0.213 3.760 3.960 0.021 0.000 0.260 76 G HA3 -0.213 3.760 3.960 0.021 0.000 0.260 76 G C -0.108 174.796 174.900 0.007 0.000 0.976 76 G CA 0.529 45.638 45.100 0.014 0.000 0.655 76 G HN 0.555 nan 8.290 nan 0.000 0.533 77 L N 1.205 122.393 121.223 -0.059 0.000 2.322 77 L HA 0.591 4.944 4.340 0.021 0.000 0.269 77 L C -1.626 175.209 176.870 -0.057 0.000 1.012 77 L CA -2.488 52.328 54.840 -0.041 0.000 0.815 77 L CB 1.849 43.872 42.059 -0.059 0.000 1.295 77 L HN -0.073 nan 8.230 nan 0.000 0.438 78 P HA 0.233 nan 4.420 nan 0.000 0.274 78 P C -1.312 176.044 177.300 0.093 0.000 1.231 78 P CA -0.412 62.615 63.100 -0.122 0.000 0.790 78 P CB 1.436 32.862 31.700 -0.457 0.000 0.951 79 R N 0.861 121.473 120.500 0.186 0.000 2.698 79 R HA 0.379 4.732 4.340 0.021 0.000 0.275 79 R C -0.309 176.036 176.300 0.075 0.000 1.001 79 R CA -0.824 55.394 56.100 0.197 0.000 0.896 79 R CB 1.769 32.130 30.300 0.102 0.000 1.218 79 R HN 0.357 nan 8.270 nan 0.000 0.462 80 R N 1.946 122.340 120.500 -0.177 0.000 2.491 80 R HA 0.080 4.432 4.340 0.021 0.000 0.283 80 R C 1.050 177.306 176.300 -0.073 0.000 1.072 80 R CA -0.246 55.642 56.100 -0.353 0.000 1.048 80 R CB 0.978 31.010 30.300 -0.446 0.000 0.983 80 R HN 0.447 nan 8.270 nan 0.000 0.450 81 V N 3.184 123.106 119.914 0.013 0.000 2.324 81 V HA -0.329 3.803 4.120 0.021 0.000 0.250 81 V C 2.392 178.496 176.094 0.017 0.000 1.060 81 V CA 2.241 64.592 62.300 0.084 0.000 1.042 81 V CB -0.635 31.262 31.823 0.125 0.000 0.650 81 V HN 0.834 nan 8.190 nan 0.000 0.450 82 Q N 0.082 119.865 119.800 -0.028 0.000 2.437 82 Q HA -0.179 4.173 4.340 0.021 0.000 0.210 82 Q C 1.371 177.357 176.000 -0.023 0.000 0.972 82 Q CA 1.610 57.392 55.803 -0.034 0.000 0.903 82 Q CB -0.310 28.398 28.738 -0.051 0.000 0.967 82 Q HN 0.696 nan 8.270 nan 0.000 0.486 83 E N 0.629 120.816 120.200 -0.021 0.000 2.476 83 E HA 0.221 4.583 4.350 0.021 0.000 0.196 83 E C -0.429 176.181 176.600 0.016 0.000 1.029 83 E CA -0.251 56.146 56.400 -0.005 0.000 0.896 83 E CB 0.466 30.161 29.700 -0.008 0.000 1.012 83 E HN 0.323 nan 8.360 nan 0.000 0.475 84 L N 0.963 122.200 121.223 0.025 0.000 2.307 84 L HA 0.203 4.555 4.340 0.021 0.000 0.282 84 L C 1.176 178.062 176.870 0.028 0.000 1.051 84 L CA -0.249 54.615 54.840 0.041 0.000 0.804 84 L CB 1.543 43.642 42.059 0.066 0.000 1.197 84 L HN 0.020 nan 8.230 nan 0.000 0.431 85 S N -0.759 114.957 115.700 0.027 0.000 2.554 85 S HA 0.196 4.679 4.470 0.021 0.000 0.227 85 S C -0.056 174.553 174.600 0.015 0.000 1.050 85 S CA -0.264 57.945 58.200 0.016 0.000 0.927 85 S CB 0.414 63.621 63.200 0.013 0.000 0.859 85 S HN 0.690 nan 8.310 nan 0.000 0.494 86 D N -0.185 120.228 120.400 0.023 0.000 2.886 86 D HA 0.559 5.211 4.640 0.021 0.000 0.216 86 D C -1.897 174.417 176.300 0.023 0.000 1.256 86 D CA -0.368 53.642 54.000 0.016 0.000 0.844 86 D CB 2.307 43.112 40.800 0.009 0.000 1.669 86 D HN 0.030 nan 8.370 nan 0.000 0.513 87 V N 4.119 124.043 119.914 0.016 0.000 2.567 87 V HA 0.631 4.763 4.120 0.021 0.000 0.298 87 V C -0.478 175.602 176.094 -0.023 0.000 1.047 87 V CA -0.781 61.526 62.300 0.010 0.000 0.880 87 V CB 1.622 33.471 31.823 0.043 0.000 1.009 87 V HN 0.480 nan 8.190 nan 0.000 0.429 88 R N 1.747 122.210 120.500 -0.061 0.000 2.854 88 R HA 0.884 5.237 4.340 0.021 0.000 0.271 88 R C -0.678 175.537 176.300 -0.142 0.000 0.994 88 R CA -0.659 55.394 56.100 -0.080 0.000 0.945 88 R CB 2.362 32.626 30.300 -0.060 0.000 1.194 88 R HN 0.706 nan 8.270 nan 0.000 0.476 89 T N -0.585 113.888 114.554 -0.135 0.000 2.889 89 T HA 0.541 4.903 4.350 0.021 0.000 0.315 89 T C -1.352 173.321 174.700 -0.046 0.000 1.291 89 T CA -0.295 61.705 62.100 -0.166 0.000 1.028 89 T CB 1.444 70.202 68.868 -0.183 0.000 1.235 89 T HN 0.465 nan 8.240 nan 0.000 0.491 90 S N 1.284 116.977 115.700 -0.011 0.000 2.569 90 S HA 0.882 5.365 4.470 0.021 0.000 0.280 90 S C -2.027 172.777 174.600 0.339 0.000 1.111 90 S CA -0.714 57.568 58.200 0.137 0.000 0.887 90 S CB 1.739 64.980 63.200 0.067 0.000 1.095 90 S HN 0.713 nan 8.310 nan 0.000 0.476 91 W N 1.032 122.424 121.300 0.153 0.000 3.464 91 W HA 0.506 5.176 4.660 0.017 0.000 0.292 91 W C -1.826 174.761 176.519 0.113 0.000 1.262 91 W CA -0.217 57.233 57.345 0.174 0.000 1.202 91 W CB 0.899 30.519 29.460 0.266 0.000 1.334 91 W HN 0.514 nan 8.180 nan 0.000 0.561 92 T N 5.729 120.131 114.554 -0.252 0.000 2.840 92 T HA 0.619 4.982 4.350 0.021 0.000 0.287 92 T C -0.733 173.498 174.700 -0.781 0.000 0.991 92 T CA -0.556 61.322 62.100 -0.370 0.000 0.964 92 T CB 0.677 69.446 68.868 -0.165 0.000 0.954 92 T HN 0.496 nan 8.240 nan 0.000 0.438 93 L N 0.899 121.646 121.223 -0.793 0.000 2.330 93 L HA 0.960 5.312 4.340 0.021 0.000 0.271 93 L C -0.311 176.353 176.870 -0.343 0.000 1.013 93 L CA -0.491 53.906 54.840 -0.740 0.000 0.816 93 L CB 1.681 43.190 42.059 -0.916 0.000 1.287 93 L HN 0.369 nan 8.230 nan 0.000 0.435 94 T N 2.904 117.298 114.554 -0.267 0.000 2.809 94 T HA 0.514 4.877 4.350 0.021 0.000 0.296 94 T C -2.553 171.995 174.700 -0.254 0.000 1.015 94 T CA -0.881 61.088 62.100 -0.217 0.000 0.954 94 T CB 1.186 69.928 68.868 -0.211 0.000 0.950 94 T HN 0.596 nan 8.240 nan 0.000 0.450 95 P HA 0.550 nan 4.420 nan 0.000 0.277 95 P C -0.495 176.713 177.300 -0.152 0.000 1.271 95 P CA -0.710 62.306 63.100 -0.139 0.000 0.795 95 P CB 0.964 32.744 31.700 0.133 0.000 1.101 96 I N -3.786 116.740 120.570 -0.074 0.000 3.239 96 I HA 0.536 4.718 4.170 0.021 0.000 0.314 96 I C 0.704 176.969 176.117 0.245 0.000 1.126 96 I CA -0.838 60.462 61.300 -0.000 0.000 0.973 96 I CB 1.918 39.829 38.000 -0.148 0.000 1.252 96 I HN 0.277 nan 8.210 nan 0.000 0.463 97 T N -2.102 112.548 114.554 0.159 0.000 3.069 97 T HA 0.219 4.581 4.350 0.021 0.000 0.252 97 T C 0.657 175.461 174.700 0.173 0.000 1.053 97 T CA 0.456 62.650 62.100 0.158 0.000 0.964 97 T CB -0.694 68.221 68.868 0.078 0.000 1.005 97 T HN 0.904 nan 8.240 nan 0.000 0.532 98 T N -1.889 112.801 114.554 0.227 0.000 2.910 98 T HA 0.718 5.080 4.350 0.021 0.000 0.287 98 T C 0.601 175.514 174.700 0.355 0.000 1.050 98 T CA -0.233 61.991 62.100 0.206 0.000 1.011 98 T CB 1.318 70.260 68.868 0.122 0.000 1.195 98 T HN 1.136 nan 8.240 nan 0.000 0.540 99 G N 0.557 109.511 108.800 0.257 0.000 2.855 99 G HA2 -0.077 3.895 3.960 0.021 0.000 0.352 99 G HA3 -0.077 3.895 3.960 0.021 0.000 0.352 99 G C -0.882 174.175 174.900 0.263 0.000 1.415 99 G CA -0.728 44.568 45.100 0.327 0.000 0.871 99 G HN 0.917 nan 8.290 nan 0.000 0.543 100 R N 0.568 121.244 120.500 0.294 0.000 2.371 100 R HA 0.599 4.952 4.340 0.021 0.000 0.312 100 R C 0.129 176.676 176.300 0.411 0.000 0.980 100 R CA -0.506 55.665 56.100 0.118 0.000 0.867 100 R CB 1.194 31.541 30.300 0.078 0.000 1.163 100 R HN 0.778 nan 8.270 nan 0.000 0.492 101 W N 1.352 122.869 121.300 0.362 0.000 2.937 101 W HA 0.378 5.051 4.660 0.022 0.000 0.360 101 W C -1.621 175.169 176.519 0.452 0.000 1.215 101 W CA -0.981 56.679 57.345 0.525 0.000 1.183 101 W CB 0.510 30.181 29.460 0.352 0.000 1.458 101 W HN 0.447 nan 8.180 nan 0.000 0.574 102 N N 0.687 119.851 118.700 0.772 0.000 2.509 102 N HA 0.721 5.473 4.740 0.021 0.000 0.280 102 N C -1.825 174.184 175.510 0.832 0.000 1.306 102 N CA -0.734 52.627 53.050 0.518 0.000 0.782 102 N CB 1.798 40.121 38.487 -0.273 0.000 1.493 102 N HN 0.728 nan 8.380 nan 0.000 0.498 103 A N -0.382 122.866 122.820 0.714 0.000 2.323 103 A HA 0.874 5.207 4.320 0.021 0.000 0.305 103 A C -0.936 176.928 177.584 0.466 0.000 1.275 103 A CA -0.306 52.117 52.037 0.644 0.000 0.804 103 A CB -0.149 19.281 19.000 0.718 0.000 1.152 103 A HN 1.126 nan 8.150 nan 0.000 0.487 104 A N 1.889 124.844 122.820 0.224 0.000 2.594 104 A HA 0.708 5.040 4.320 0.021 0.000 0.295 104 A C -1.445 176.156 177.584 0.027 0.000 1.071 104 A CA -0.528 51.615 52.037 0.177 0.000 0.685 104 A CB 0.669 19.604 19.000 -0.107 0.000 1.285 104 A HN 0.671 nan 8.150 nan 0.000 0.405 105 Y N 0.588 120.900 120.300 0.020 0.000 2.326 105 Y HA 0.454 5.014 4.550 0.016 0.000 0.333 105 Y C 0.223 176.124 175.900 0.001 0.000 1.240 105 Y CA 0.855 58.931 58.100 -0.040 0.000 1.365 105 Y CB 1.078 39.489 38.460 -0.082 0.000 1.289 105 Y HN 0.667 nan 8.280 nan 0.000 0.548 106 D N 2.623 123.100 120.400 0.128 0.000 2.686 106 D HA 0.432 5.085 4.640 0.021 0.000 0.249 106 D C -1.336 174.889 176.300 -0.125 0.000 1.260 106 D CA -0.246 53.704 54.000 -0.084 0.000 0.910 106 D CB 0.674 41.410 40.800 -0.106 0.000 1.323 106 D HN 0.365 nan 8.370 nan 0.000 0.561 107 I N 2.978 123.386 120.570 -0.270 0.000 2.418 107 I HA 0.433 4.616 4.170 0.021 0.000 0.287 107 I C -0.743 175.114 176.117 -0.434 0.000 1.008 107 I CA -0.875 60.306 61.300 -0.199 0.000 1.104 107 I CB 1.499 39.511 38.000 0.020 0.000 1.264 107 I HN 0.190 nan 8.210 nan 0.000 0.438 108 W N 5.908 126.970 121.300 -0.396 0.000 2.469 108 W HA 0.622 5.293 4.660 0.020 0.000 0.320 108 W C -0.762 175.352 176.519 -0.675 0.000 1.086 108 W CA -0.367 56.587 57.345 -0.651 0.000 1.211 108 W CB 1.355 29.975 29.460 -1.401 0.000 1.298 108 W HN 0.157 nan 8.180 nan 0.000 0.525 109 F N 1.899 121.924 119.950 0.125 0.000 2.588 109 F HA 0.684 5.224 4.527 0.021 0.000 0.314 109 F C 0.288 176.233 175.800 0.240 0.000 1.069 109 F CA -1.016 57.163 58.000 0.298 0.000 0.931 109 F CB 2.130 41.345 39.000 0.358 0.000 1.260 109 F HN 0.196 nan 8.300 nan 0.000 0.465 110 S N 0.753 116.720 115.700 0.445 0.000 2.587 110 S HA 0.532 5.015 4.470 0.021 0.000 0.269 110 S C -2.862 171.724 174.600 -0.023 0.000 1.154 110 S CA -1.256 56.956 58.200 0.020 0.000 0.824 110 S CB 2.015 65.241 63.200 0.043 0.000 1.118 110 S HN 0.188 nan 8.310 nan 0.000 0.462 111 P HA 0.097 nan 4.420 nan 0.000 0.223 111 P C 0.533 177.964 177.300 0.220 0.000 1.151 111 P CA 0.831 63.892 63.100 -0.064 0.000 0.787 111 P CB -0.230 31.396 31.700 -0.123 0.000 0.788 112 V N -4.565 115.407 119.914 0.097 0.000 2.994 112 V HA 0.458 4.590 4.120 0.021 0.000 0.318 112 V C 1.383 177.395 176.094 -0.136 0.000 1.085 112 V CA -0.243 62.051 62.300 -0.010 0.000 0.998 112 V CB 0.901 32.684 31.823 -0.068 0.000 1.063 112 V HN -0.073 nan 8.190 nan 0.000 0.447 113 T N -1.572 112.770 114.554 -0.353 0.000 3.043 113 T HA 0.032 4.395 4.350 0.021 0.000 0.263 113 T C 0.855 175.495 174.700 -0.100 0.000 1.094 113 T CA 0.625 62.481 62.100 -0.406 0.000 1.127 113 T CB -0.456 68.102 68.868 -0.516 0.000 0.905 113 T HN 0.707 nan 8.240 nan 0.000 0.490 114 N N 2.318 120.930 118.700 -0.146 0.000 2.430 114 N HA 0.113 4.866 4.740 0.021 0.000 0.265 114 N C 0.508 175.810 175.510 -0.346 0.000 1.100 114 N CA 0.190 53.125 53.050 -0.192 0.000 0.961 114 N CB 1.361 39.736 38.487 -0.188 0.000 1.075 114 N HN 0.420 nan 8.380 nan 0.000 0.478 115 S N 1.313 116.748 115.700 -0.440 0.000 2.593 115 S HA 0.160 4.642 4.470 0.021 0.000 0.236 115 S C 1.589 175.701 174.600 -0.814 0.000 0.991 115 S CA -0.097 57.586 58.200 -0.862 0.000 0.963 115 S CB 0.245 62.866 63.200 -0.965 0.000 0.865 115 S HN 0.537 nan 8.310 nan 0.000 0.488 116 G N 2.483 110.993 108.800 -0.484 0.000 2.462 116 G HA2 -0.234 3.739 3.960 0.021 0.000 0.220 116 G HA3 -0.234 3.739 3.960 0.021 0.000 0.220 116 G C 1.164 175.845 174.900 -0.366 0.000 1.121 116 G CA 0.846 45.735 45.100 -0.353 0.000 0.758 116 G HN 0.619 nan 8.290 nan 0.000 0.559 117 N N -0.240 118.178 118.700 -0.469 0.000 2.273 117 N HA 0.377 5.129 4.740 0.021 0.000 0.231 117 N C 0.836 175.979 175.510 -0.611 0.000 1.134 117 N CA 0.956 53.779 53.050 -0.379 0.000 0.856 117 N CB 0.304 38.633 38.487 -0.263 0.000 1.068 117 N HN 0.512 nan 8.380 nan 0.000 0.510 118 G N 0.301 108.314 108.800 -1.310 0.000 2.512 118 G HA2 -0.243 3.729 3.960 0.021 0.000 0.210 118 G HA3 -0.243 3.729 3.960 0.021 0.000 0.210 118 G C -0.674 173.044 174.900 -1.969 0.000 1.295 118 G CA -0.158 43.762 45.100 -1.967 0.000 0.934 118 G HN 0.208 nan 8.290 nan 0.000 0.554 119 Y N 0.585 120.292 120.300 -0.988 0.000 2.715 119 Y HA 0.631 5.193 4.550 0.021 0.000 0.255 119 Y C 1.370 177.107 175.900 -0.270 0.000 1.139 119 Y CA 0.104 57.809 58.100 -0.659 0.000 1.151 119 Y CB 0.686 38.731 38.460 -0.691 0.000 1.201 119 Y HN 0.656 nan 8.280 nan 0.000 0.556 120 S N 0.723 116.372 115.700 -0.085 0.000 2.573 120 S HA 0.282 4.764 4.470 0.021 0.000 0.297 120 S C 1.487 176.132 174.600 0.076 0.000 1.280 120 S CA 1.452 59.739 58.200 0.144 0.000 1.061 120 S CB 0.093 63.340 63.200 0.078 0.000 0.812 120 S HN 1.098 nan 8.310 nan 0.000 0.500 121 G N 2.930 111.831 108.800 0.168 0.000 2.162 121 G HA2 -0.188 3.784 3.960 0.021 0.000 0.260 121 G HA3 -0.188 3.784 3.960 0.021 0.000 0.260 121 G C 0.569 175.348 174.900 -0.201 0.000 0.976 121 G CA 0.513 45.649 45.100 0.059 0.000 0.655 121 G HN 1.235 nan 8.290 nan 0.000 0.533 122 G N -0.730 107.995 108.800 -0.126 0.000 3.310 122 G HA2 0.954 4.926 3.960 0.021 0.000 0.176 122 G HA3 0.954 4.926 3.960 0.021 0.000 0.176 122 G C -0.066 174.932 174.900 0.165 0.000 1.307 122 G CA 0.701 45.527 45.100 -0.457 0.000 0.935 122 G HN 1.717 nan 8.290 nan 0.000 0.628 123 A N -1.094 121.973 122.820 0.411 0.000 2.606 123 A HA 0.723 5.056 4.320 0.021 0.000 0.293 123 A C -1.353 176.498 177.584 0.446 0.000 1.082 123 A CA -0.406 51.967 52.037 0.560 0.000 0.685 123 A CB 1.812 21.125 19.000 0.522 0.000 1.284 123 A HN 0.577 nan 8.150 nan 0.000 0.408 124 E N 1.312 121.697 120.200 0.309 0.000 2.216 124 E HA 0.550 4.913 4.350 0.021 0.000 0.260 124 E C -1.944 174.601 176.600 -0.091 0.000 0.880 124 E CA -0.416 55.847 56.400 -0.229 0.000 0.765 124 E CB 1.322 30.785 29.700 -0.395 0.000 1.174 124 E HN 0.648 nan 8.360 nan 0.000 0.417 125 L N 6.171 127.364 121.223 -0.049 0.000 2.298 125 L HA 0.508 4.860 4.340 0.021 0.000 0.284 125 L C -0.865 175.990 176.870 -0.024 0.000 1.013 125 L CA -0.456 54.404 54.840 0.034 0.000 0.824 125 L CB 0.875 43.071 42.059 0.229 0.000 1.221 125 L HN 0.652 nan 8.230 nan 0.000 0.418 126 M N 5.701 125.285 119.600 -0.027 0.000 2.537 126 M HA 0.504 4.997 4.480 0.021 0.000 0.324 126 M C -0.918 175.532 176.300 0.249 0.000 1.187 126 M CA -0.575 54.802 55.300 0.128 0.000 0.993 126 M CB 2.324 35.090 32.600 0.276 0.000 1.666 126 M HN 0.460 nan 8.290 nan 0.000 0.461 127 I N 1.502 122.259 120.570 0.310 0.000 2.476 127 I HA 0.243 4.425 4.170 0.021 0.000 0.281 127 I C -1.554 174.941 176.117 0.630 0.000 1.040 127 I CA -0.468 60.985 61.300 0.256 0.000 1.094 127 I CB 1.150 38.971 38.000 -0.297 0.000 1.219 127 I HN 0.601 nan 8.210 nan 0.000 0.450 128 W N 6.845 128.401 121.300 0.427 0.000 2.358 128 W HA 0.384 5.056 4.660 0.021 0.000 0.307 128 W C 0.724 177.706 176.519 0.772 0.000 1.203 128 W CA -0.473 57.201 57.345 0.548 0.000 1.279 128 W CB 0.615 30.308 29.460 0.389 0.000 1.264 128 W HN 0.454 nan 8.180 nan 0.000 0.474 129 L N 2.386 124.136 121.223 0.879 0.000 2.470 129 L HA 0.205 4.557 4.340 0.021 0.000 0.219 129 L C 0.786 177.886 176.870 0.382 0.000 1.071 129 L CA 0.519 55.769 54.840 0.683 0.000 0.850 129 L CB -0.036 42.391 42.059 0.613 0.000 1.040 129 L HN 0.371 nan 8.230 nan 0.000 0.475 130 N N -1.060 117.887 118.700 0.412 0.000 2.927 130 N HA 0.328 5.080 4.740 0.021 0.000 0.248 130 N C -2.138 173.514 175.510 0.235 0.000 1.443 130 N CA -0.259 52.728 53.050 -0.104 0.000 0.870 130 N CB 2.390 40.938 38.487 0.102 0.000 1.444 130 N HN 0.034 nan 8.380 nan 0.000 0.519 131 W N 0.076 121.353 121.300 -0.038 0.000 2.882 131 W HA 0.564 5.238 4.660 0.023 0.000 0.382 131 W C -1.752 174.209 176.519 -0.931 0.000 1.143 131 W CA -0.643 56.359 57.345 -0.570 0.000 1.155 131 W CB 0.294 29.662 29.460 -0.153 0.000 1.466 131 W HN 0.657 nan 8.180 nan 0.000 0.570 132 N N -1.229 116.953 118.700 -0.865 0.000 2.859 132 N HA 0.464 5.216 4.740 0.021 0.000 0.250 132 N C 0.160 175.450 175.510 -0.368 0.000 1.341 132 N CA 0.354 53.057 53.050 -0.578 0.000 0.881 132 N CB 1.795 39.878 38.487 -0.674 0.000 1.516 132 N HN 1.766 nan 8.380 nan 0.000 0.503 133 G N 0.370 109.079 108.800 -0.152 0.000 2.157 133 G HA2 0.049 4.021 3.960 0.021 0.000 0.248 133 G HA3 0.049 4.021 3.960 0.021 0.000 0.248 133 G C 0.900 175.732 174.900 -0.112 0.000 0.979 133 G CA 0.820 45.855 45.100 -0.108 0.000 0.650 133 G HN 1.884 nan 8.290 nan 0.000 0.529 134 G N -1.899 106.852 108.800 -0.082 0.000 2.148 134 G HA2 0.070 4.042 3.960 0.021 0.000 0.254 134 G HA3 0.070 4.042 3.960 0.021 0.000 0.254 134 G C 1.091 175.868 174.900 -0.205 0.000 0.981 134 G CA 1.328 46.368 45.100 -0.100 0.000 0.670 134 G HN 2.301 nan 8.290 nan 0.000 0.528 135 V N -1.878 117.858 119.914 -0.296 0.000 2.963 135 V HA 0.756 4.888 4.120 0.021 0.000 0.306 135 V C 0.670 176.594 176.094 -0.284 0.000 1.077 135 V CA -0.381 61.632 62.300 -0.479 0.000 1.124 135 V CB 1.192 32.519 31.823 -0.827 0.000 0.987 135 V HN 0.298 nan 8.190 nan 0.000 0.487 136 M N 3.009 122.443 119.600 -0.277 0.000 2.550 136 M HA 0.607 5.099 4.480 0.021 0.000 0.292 136 M C -2.726 173.285 176.300 -0.482 0.000 1.221 136 M CA -2.069 52.952 55.300 -0.465 0.000 0.873 136 M CB 1.423 33.770 32.600 -0.422 0.000 1.727 136 M HN 0.482 nan 8.290 nan 0.000 0.459 137 P HA 0.279 nan 4.420 nan 0.000 0.273 137 P C 0.144 177.268 177.300 -0.294 0.000 1.250 137 P CA -0.172 62.371 63.100 -0.928 0.000 0.793 137 P CB 0.343 31.045 31.700 -1.663 0.000 1.011 138 G N -1.065 107.752 108.800 0.028 0.000 2.599 138 G HA2 0.470 4.442 3.960 0.021 0.000 0.264 138 G HA3 0.470 4.442 3.960 0.021 0.000 0.264 138 G C 0.349 175.306 174.900 0.095 0.000 1.200 138 G CA 0.053 45.140 45.100 -0.022 0.000 0.896 138 G HN 0.807 nan 8.290 nan 0.000 0.536 139 G N -0.535 108.301 108.800 0.060 0.000 2.552 139 G HA2 0.189 4.161 3.960 0.021 0.000 0.265 139 G HA3 0.189 4.161 3.960 0.021 0.000 0.265 139 G C 0.343 175.367 174.900 0.207 0.000 1.234 139 G CA 0.993 46.109 45.100 0.026 0.000 0.944 139 G HN 2.281 nan 8.290 nan 0.000 0.568 140 S N -1.243 114.496 115.700 0.065 0.000 2.595 140 S HA 0.722 5.205 4.470 0.021 0.000 0.281 140 S C -0.317 173.973 174.600 -0.517 0.000 1.117 140 S CA 0.053 58.147 58.200 -0.176 0.000 0.873 140 S CB 2.339 65.449 63.200 -0.151 0.000 1.108 140 S HN 1.107 nan 8.310 nan 0.000 0.477 141 R N 0.877 120.687 120.500 -1.150 0.000 2.316 141 R HA 0.404 4.756 4.340 0.021 0.000 0.314 141 R C 0.772 176.763 176.300 -0.515 0.000 1.069 141 R CA 0.009 55.391 56.100 -1.197 0.000 0.959 141 R CB 0.500 29.979 30.300 -1.368 0.000 0.987 141 R HN 0.763 nan 8.270 nan 0.000 0.446 142 V N 1.001 120.724 119.914 -0.319 0.000 3.605 142 V HA 0.577 4.709 4.120 0.021 0.000 0.284 142 V C 0.220 176.245 176.094 -0.114 0.000 1.386 142 V CA 0.605 62.815 62.300 -0.150 0.000 1.053 142 V CB -0.035 31.773 31.823 -0.025 0.000 0.857 142 V HN 0.760 nan 8.190 nan 0.000 0.436 143 A N -0.782 121.960 122.820 -0.129 0.000 2.490 143 A HA 0.726 5.059 4.320 0.021 0.000 0.292 143 A C -0.633 176.932 177.584 -0.031 0.000 1.047 143 A CA -0.026 51.972 52.037 -0.064 0.000 0.632 143 A CB 0.920 19.904 19.000 -0.027 0.000 1.323 143 A HN 0.185 nan 8.150 nan 0.000 0.448 144 T N 0.405 114.969 114.554 0.017 0.000 2.928 144 T HA 0.623 4.986 4.350 0.021 0.000 0.296 144 T C -1.433 173.327 174.700 0.100 0.000 1.000 144 T CA -0.308 61.837 62.100 0.076 0.000 0.989 144 T CB 1.281 70.177 68.868 0.048 0.000 1.005 144 T HN 1.746 nan 8.240 nan 0.000 0.442 145 V N 2.662 122.686 119.914 0.183 0.000 3.007 145 V HA 0.620 4.752 4.120 0.021 0.000 0.311 145 V C -1.058 175.173 176.094 0.229 0.000 1.120 145 V CA -0.929 61.472 62.300 0.169 0.000 0.980 145 V CB 2.200 34.123 31.823 0.166 0.000 1.033 145 V HN 0.928 nan 8.190 nan 0.000 0.429 146 E N 4.739 125.023 120.200 0.140 0.000 2.167 146 E HA 0.643 5.005 4.350 0.021 0.000 0.284 146 E C -1.558 175.109 176.600 0.112 0.000 1.016 146 E CA -0.335 56.149 56.400 0.140 0.000 0.817 146 E CB 0.958 30.697 29.700 0.065 0.000 1.080 146 E HN 0.632 nan 8.360 nan 0.000 0.397 147 L N 3.031 124.370 121.223 0.192 0.000 2.466 147 L HA 0.495 4.847 4.340 0.021 0.000 0.258 147 L C 0.058 176.925 176.870 -0.004 0.000 0.973 147 L CA -0.823 53.953 54.840 -0.107 0.000 0.826 147 L CB 1.973 43.633 42.059 -0.666 0.000 1.372 147 L HN 0.760 nan 8.230 nan 0.000 0.409 148 A N 1.720 124.468 122.820 -0.120 0.000 2.748 148 A HA -0.023 4.309 4.320 0.021 0.000 0.297 148 A C 1.332 179.026 177.584 0.184 0.000 1.508 148 A CA 1.581 53.630 52.037 0.019 0.000 0.799 148 A CB -1.895 17.112 19.000 0.012 0.000 1.011 148 A HN 2.037 nan 8.150 nan 0.000 0.500 149 G N -4.018 104.872 108.800 0.150 0.000 2.175 149 G HA2 0.309 4.282 3.960 0.021 0.000 0.244 149 G HA3 0.309 4.282 3.960 0.021 0.000 0.244 149 G C 0.586 175.577 174.900 0.150 0.000 0.982 149 G CA 1.189 46.375 45.100 0.143 0.000 0.641 149 G HN 2.690 nan 8.290 nan 0.000 0.527 150 A N -1.497 121.455 122.820 0.220 0.000 2.524 150 A HA 0.940 5.272 4.320 0.021 0.000 0.289 150 A C -0.292 177.213 177.584 -0.132 0.000 1.248 150 A CA 0.436 52.464 52.037 -0.015 0.000 0.712 150 A CB 0.988 19.864 19.000 -0.207 0.000 1.312 150 A HN 0.824 nan 8.150 nan 0.000 0.441 151 T N 0.606 114.906 114.554 -0.423 0.000 2.823 151 T HA 0.594 4.957 4.350 0.021 0.000 0.279 151 T C -1.563 172.836 174.700 -0.501 0.000 0.998 151 T CA 0.226 62.166 62.100 -0.266 0.000 0.994 151 T CB 0.398 69.208 68.868 -0.096 0.000 0.960 151 T HN 0.472 nan 8.240 nan 0.000 0.448 152 W N 1.202 122.625 121.300 0.204 0.000 2.883 152 W HA 0.472 5.142 4.660 0.017 0.000 0.335 152 W C -0.075 176.583 176.519 0.231 0.000 1.083 152 W CA -1.058 56.460 57.345 0.287 0.000 1.233 152 W CB 0.737 30.476 29.460 0.464 0.000 1.412 152 W HN 0.534 nan 8.180 nan 0.000 0.490 153 E N 1.243 121.683 120.200 0.401 0.000 2.360 153 E HA 0.316 4.679 4.350 0.021 0.000 0.269 153 E C -0.728 176.046 176.600 0.290 0.000 1.022 153 E CA -0.371 56.194 56.400 0.276 0.000 0.887 153 E CB 1.269 31.183 29.700 0.357 0.000 0.990 153 E HN 0.144 nan 8.360 nan 0.000 0.426 154 V N 3.969 123.923 119.914 0.067 0.000 2.347 154 V HA 0.215 4.347 4.120 0.021 0.000 0.280 154 V C -0.881 175.138 176.094 -0.125 0.000 1.021 154 V CA -0.742 61.497 62.300 -0.102 0.000 0.847 154 V CB 0.102 31.856 31.823 -0.115 0.000 0.990 154 V HN 0.593 nan 8.190 nan 0.000 0.444 155 W N 4.407 125.543 121.300 -0.274 0.000 2.520 155 W HA 0.663 5.336 4.660 0.021 0.000 0.323 155 W C -0.628 175.787 176.519 -0.173 0.000 1.062 155 W CA -0.646 56.584 57.345 -0.192 0.000 1.215 155 W CB 1.333 30.662 29.460 -0.220 0.000 1.340 155 W HN 0.554 nan 8.180 nan 0.000 0.516 156 Y N 1.842 122.088 120.300 -0.090 0.000 2.457 156 Y HA 0.763 5.325 4.550 0.020 0.000 0.343 156 Y C -1.146 174.598 175.900 -0.259 0.000 0.994 156 Y CA -1.680 56.242 58.100 -0.295 0.000 1.031 156 Y CB 1.600 39.752 38.460 -0.514 0.000 1.246 156 Y HN 0.534 nan 8.280 nan 0.000 0.449 157 A N 4.295 126.291 122.820 -1.372 0.000 2.381 157 A HA 0.416 4.748 4.320 0.021 0.000 0.299 157 A C -1.733 174.878 177.584 -1.621 0.000 1.049 157 A CA -0.695 50.510 52.037 -1.388 0.000 0.715 157 A CB 0.890 18.914 19.000 -1.626 0.000 1.222 157 A HN 0.706 nan 8.150 nan 0.000 0.428 158 D N 3.247 123.002 120.400 -1.074 0.000 2.522 158 D HA 0.326 4.978 4.640 0.021 0.000 0.218 158 D C -0.032 176.152 176.300 -0.193 0.000 1.149 158 D CA 0.118 53.826 54.000 -0.487 0.000 0.981 158 D CB 0.003 40.752 40.800 -0.086 0.000 1.041 158 D HN 0.421 nan 8.370 nan 0.000 0.518 159 W N 0.909 122.022 121.300 -0.312 0.000 2.240 159 W HA 0.242 4.914 4.660 0.020 0.000 0.576 159 W C 1.505 177.860 176.519 -0.272 0.000 1.811 159 W CA -0.671 56.452 57.345 -0.371 0.000 1.962 159 W CB -0.664 28.388 29.460 -0.680 0.000 2.620 159 W HN 0.126 nan 8.180 nan 0.000 0.753 160 D N -0.409 119.954 120.400 -0.062 0.000 2.221 160 D HA -0.091 4.562 4.640 0.021 0.000 0.204 160 D C 0.240 176.710 176.300 0.283 0.000 0.982 160 D CA 1.343 55.395 54.000 0.086 0.000 0.857 160 D CB -0.083 40.801 40.800 0.139 0.000 0.934 160 D HN 0.291 nan 8.370 nan 0.000 0.475 161 W N 0.025 121.510 121.300 0.309 0.000 2.975 161 W HA 0.462 5.135 4.660 0.021 0.000 0.342 161 W C -0.782 175.909 176.519 0.286 0.000 1.168 161 W CA -1.209 56.308 57.345 0.287 0.000 1.141 161 W CB 0.021 29.692 29.460 0.352 0.000 1.445 161 W HN -0.416 nan 8.180 nan 0.000 0.560 162 N N 1.514 120.497 118.700 0.471 0.000 2.470 162 N HA 0.108 4.861 4.740 0.021 0.000 0.268 162 N C -1.544 174.127 175.510 0.267 0.000 1.136 162 N CA -0.463 52.757 53.050 0.284 0.000 0.961 162 N CB 0.696 39.454 38.487 0.450 0.000 1.067 162 N HN 0.522 nan 8.380 nan 0.000 0.468 163 Y N 4.143 124.254 120.300 -0.314 0.000 2.335 163 Y HA 0.482 5.045 4.550 0.021 0.000 0.339 163 Y C -1.176 174.560 175.900 -0.274 0.000 0.987 163 Y CA -0.785 57.138 58.100 -0.295 0.000 1.140 163 Y CB 0.403 38.320 38.460 -0.905 0.000 1.173 163 Y HN 0.365 nan 8.280 nan 0.000 0.486 164 I N 6.286 126.567 120.570 -0.481 0.000 2.447 164 I HA 0.643 4.825 4.170 0.021 0.000 0.287 164 I C -0.722 175.065 176.117 -0.549 0.000 1.023 164 I CA -0.625 60.446 61.300 -0.382 0.000 1.083 164 I CB 1.874 39.837 38.000 -0.061 0.000 1.245 164 I HN 0.719 nan 8.210 nan 0.000 0.434 165 A N 5.558 128.042 122.820 -0.559 0.000 2.330 165 A HA 0.777 5.109 4.320 0.021 0.000 0.313 165 A C -1.538 175.876 177.584 -0.284 0.000 1.124 165 A CA -0.435 51.353 52.037 -0.416 0.000 0.774 165 A CB 0.463 19.122 19.000 -0.568 0.000 1.198 165 A HN 0.537 nan 8.150 nan 0.000 0.465 166 Y N 1.480 121.806 120.300 0.043 0.000 2.385 166 Y HA 0.497 5.060 4.550 0.021 0.000 0.341 166 Y C 0.730 176.871 175.900 0.402 0.000 0.965 166 Y CA -0.023 58.233 58.100 0.259 0.000 1.180 166 Y CB 1.199 39.784 38.460 0.208 0.000 1.139 166 Y HN 0.723 nan 8.280 nan 0.000 0.502 167 R N 3.835 124.620 120.500 0.474 0.000 2.310 167 R HA 0.392 4.745 4.340 0.021 0.000 0.324 167 R C -0.230 176.397 176.300 0.545 0.000 0.955 167 R CA -0.896 55.441 56.100 0.396 0.000 0.830 167 R CB 0.705 30.891 30.300 -0.189 0.000 1.154 167 R HN 0.736 nan 8.270 nan 0.000 0.458 168 R N 1.335 122.214 120.500 0.632 0.000 2.638 168 R HA -0.066 4.286 4.340 0.021 0.000 0.268 168 R C 1.121 177.552 176.300 0.218 0.000 1.006 168 R CA 0.962 57.112 56.100 0.083 0.000 1.088 168 R CB 0.691 31.006 30.300 0.024 0.000 0.950 168 R HN 0.817 nan 8.270 nan 0.000 0.419 169 T N -1.152 113.412 114.554 0.016 0.000 2.915 169 T HA -0.093 4.269 4.350 0.021 0.000 0.269 169 T C 0.817 175.618 174.700 0.169 0.000 1.071 169 T CA 1.237 63.397 62.100 0.100 0.000 1.132 169 T CB -0.180 68.701 68.868 0.022 0.000 0.878 169 T HN 0.687 nan 8.240 nan 0.000 0.479 170 T N -0.326 114.302 114.554 0.123 0.000 2.912 170 T HA 0.611 4.973 4.350 0.021 0.000 0.299 170 T C -3.374 171.360 174.700 0.056 0.000 1.052 170 T CA -2.112 60.053 62.100 0.110 0.000 0.996 170 T CB 2.580 71.467 68.868 0.031 0.000 1.070 170 T HN -0.083 nan 8.240 nan 0.000 0.465 171 P HA 0.378 nan 4.420 nan 0.000 0.270 171 P C -0.390 176.847 177.300 -0.105 0.000 1.223 171 P CA 0.081 63.011 63.100 -0.283 0.000 0.785 171 P CB 0.933 32.278 31.700 -0.592 0.000 0.923 172 T N -1.104 113.422 114.554 -0.045 0.000 2.864 172 T HA 0.464 4.826 4.350 0.021 0.000 0.299 172 T C 0.603 175.313 174.700 0.017 0.000 1.166 172 T CA -0.179 61.929 62.100 0.014 0.000 1.007 172 T CB 0.880 69.797 68.868 0.082 0.000 1.219 172 T HN 0.485 nan 8.240 nan 0.000 0.506 173 T N -0.805 113.748 114.554 -0.001 0.000 3.044 173 T HA 0.456 4.819 4.350 0.021 0.000 0.260 173 T C 0.366 175.023 174.700 -0.072 0.000 1.019 173 T CA 0.403 62.471 62.100 -0.053 0.000 0.921 173 T CB -0.250 68.574 68.868 -0.072 0.000 1.053 173 T HN 0.945 nan 8.240 nan 0.000 0.533 174 S N 0.360 116.073 115.700 0.021 0.000 2.552 174 S HA 0.664 5.146 4.470 0.021 0.000 0.272 174 S C -1.202 173.490 174.600 0.153 0.000 1.150 174 S CA -0.456 57.776 58.200 0.053 0.000 0.849 174 S CB 1.609 64.815 63.200 0.011 0.000 1.113 174 S HN 0.993 nan 8.310 nan 0.000 0.458 175 V N -1.080 118.964 119.914 0.217 0.000 2.876 175 V HA 0.971 5.103 4.120 0.021 0.000 0.312 175 V C -0.382 175.818 176.094 0.176 0.000 1.085 175 V CA -0.485 61.949 62.300 0.223 0.000 0.945 175 V CB 1.484 33.479 31.823 0.287 0.000 1.017 175 V HN 1.194 nan 8.190 nan 0.000 0.428 176 S N 2.339 118.117 115.700 0.129 0.000 2.659 176 S HA 0.484 4.966 4.470 0.021 0.000 0.312 176 S C -0.017 174.625 174.600 0.071 0.000 1.114 176 S CA -0.108 58.146 58.200 0.091 0.000 1.063 176 S CB 0.566 63.808 63.200 0.070 0.000 0.996 176 S HN 1.134 nan 8.310 nan 0.000 0.478 177 E N 1.473 121.700 120.200 0.045 0.000 2.297 177 E HA -0.223 4.140 4.350 0.021 0.000 0.228 177 E C -0.424 176.196 176.600 0.033 0.000 1.213 177 E CA 0.203 56.615 56.400 0.020 0.000 0.712 177 E CB -1.335 28.376 29.700 0.019 0.000 1.202 177 E HN 0.563 nan 8.360 nan 0.000 0.376 178 L N 1.570 122.816 121.223 0.039 0.000 2.499 178 L HA 0.045 4.398 4.340 0.021 0.000 0.273 178 L C 0.437 177.327 176.870 0.034 0.000 1.195 178 L CA 0.536 55.413 54.840 0.063 0.000 0.882 178 L CB 0.675 42.746 42.059 0.019 0.000 1.133 178 L HN 0.025 nan 8.230 nan 0.000 0.483 179 D N 4.711 125.164 120.400 0.088 0.000 2.455 179 D HA 0.032 4.684 4.640 0.021 0.000 0.234 179 D C 1.183 177.561 176.300 0.131 0.000 1.224 179 D CA 0.246 54.283 54.000 0.061 0.000 0.999 179 D CB 0.160 40.975 40.800 0.025 0.000 1.072 179 D HN 0.646 nan 8.370 nan 0.000 0.514 180 L N 2.448 123.705 121.223 0.057 0.000 2.131 180 L HA -0.163 4.189 4.340 0.021 0.000 0.210 180 L C 2.219 179.164 176.870 0.126 0.000 1.092 180 L CA 0.769 55.646 54.840 0.063 0.000 0.759 180 L CB -0.260 41.754 42.059 -0.075 0.000 0.903 180 L HN 0.233 nan 8.230 nan 0.000 0.435 181 K N 0.882 121.320 120.400 0.064 0.000 2.209 181 K HA -0.128 4.204 4.320 0.021 0.000 0.204 181 K C 1.975 178.568 176.600 -0.012 0.000 1.048 181 K CA 1.445 57.757 56.287 0.040 0.000 0.940 181 K CB -0.303 32.209 32.500 0.020 0.000 0.729 181 K HN 0.240 nan 8.250 nan 0.000 0.451 182 A N -0.386 122.397 122.820 -0.062 0.000 1.933 182 A HA -0.076 4.256 4.320 0.021 0.000 0.218 182 A C 1.998 179.375 177.584 -0.345 0.000 1.175 182 A CA 1.403 53.306 52.037 -0.223 0.000 0.628 182 A CB -0.751 18.047 19.000 -0.337 0.000 0.814 182 A HN 0.322 nan 8.150 nan 0.000 0.444 183 F N -0.043 119.701 119.950 -0.343 0.000 2.146 183 F HA -0.043 4.496 4.527 0.020 0.000 0.298 183 F C 2.154 177.771 175.800 -0.305 0.000 1.096 183 F CA 1.170 58.839 58.000 -0.552 0.000 1.275 183 F CB -0.460 38.093 39.000 -0.746 0.000 1.008 183 F HN 0.097 nan 8.300 nan 0.000 0.480 184 I N 0.053 120.643 120.570 0.033 0.000 2.208 184 I HA -0.295 3.888 4.170 0.021 0.000 0.245 184 I C 1.926 178.010 176.117 -0.055 0.000 1.097 184 I CA 1.386 62.689 61.300 0.006 0.000 1.363 184 I CB -0.497 37.561 38.000 0.097 0.000 1.051 184 I HN 0.074 nan 8.210 nan 0.000 0.413 185 D N 0.517 120.879 120.400 -0.065 0.000 2.144 185 D HA -0.220 4.433 4.640 0.021 0.000 0.199 185 D C 1.737 177.977 176.300 -0.100 0.000 0.984 185 D CA 1.455 55.404 54.000 -0.086 0.000 0.834 185 D CB -0.367 40.382 40.800 -0.086 0.000 0.955 185 D HN 0.398 nan 8.370 nan 0.000 0.465 186 D N 0.066 120.405 120.400 -0.102 0.000 2.117 186 D HA -0.076 4.576 4.640 0.021 0.000 0.198 186 D C 1.954 178.236 176.300 -0.030 0.000 0.982 186 D CA 1.538 55.499 54.000 -0.064 0.000 0.828 186 D CB 0.039 40.814 40.800 -0.042 0.000 0.967 186 D HN 0.084 nan 8.370 nan 0.000 0.464 187 A N -0.176 122.670 122.820 0.042 0.000 1.930 187 A HA -0.078 4.254 4.320 0.021 0.000 0.217 187 A C 2.433 179.938 177.584 -0.133 0.000 1.175 187 A CA 1.306 53.372 52.037 0.048 0.000 0.627 187 A CB -0.730 18.350 19.000 0.133 0.000 0.815 187 A HN 0.237 nan 8.150 nan 0.000 0.443 188 V N -0.182 119.641 119.914 -0.152 0.000 2.358 188 V HA -0.233 3.899 4.120 0.021 0.000 0.246 188 V C 3.046 179.006 176.094 -0.223 0.000 1.047 188 V CA 1.847 64.025 62.300 -0.202 0.000 1.035 188 V CB -1.125 30.596 31.823 -0.170 0.000 0.658 188 V HN 0.607 nan 8.190 nan 0.000 0.452 189 A N 0.009 122.711 122.820 -0.197 0.000 1.933 189 A HA -0.219 4.113 4.320 0.021 0.000 0.218 189 A C 2.301 179.714 177.584 -0.284 0.000 1.175 189 A CA 1.671 53.587 52.037 -0.200 0.000 0.628 189 A CB -0.469 18.437 19.000 -0.155 0.000 0.814 189 A HN 0.534 nan 8.150 nan 0.000 0.444 190 R N -1.493 118.760 120.500 -0.412 0.000 2.307 190 R HA 0.151 4.503 4.340 0.021 0.000 0.199 190 R C 1.265 177.069 176.300 -0.827 0.000 1.000 190 R CA 0.538 56.207 56.100 -0.719 0.000 1.023 190 R CB -0.163 29.446 30.300 -1.153 0.000 0.908 190 R HN 0.721 nan 8.270 nan 0.000 0.473 191 G N 0.102 108.591 108.800 -0.518 0.000 2.136 191 G HA2 -0.271 3.701 3.960 0.021 0.000 0.242 191 G HA3 -0.271 3.701 3.960 0.021 0.000 0.242 191 G C 0.218 175.007 174.900 -0.186 0.000 0.989 191 G CA 0.034 44.932 45.100 -0.336 0.000 0.682 191 G HN 0.311 nan 8.290 nan 0.000 0.522 192 Y N -0.361 119.812 120.300 -0.212 0.000 2.510 192 Y HA 0.512 5.074 4.550 0.020 0.000 0.273 192 Y C 1.654 177.495 175.900 -0.098 0.000 1.119 192 Y CA -0.633 57.393 58.100 -0.124 0.000 1.286 192 Y CB 0.377 38.779 38.460 -0.097 0.000 1.061 192 Y HN 0.348 nan 8.280 nan 0.000 0.542 193 I N 0.552 121.038 120.570 -0.139 0.000 2.533 193 I HA 0.329 4.511 4.170 0.021 0.000 0.290 193 I C -0.403 175.333 176.117 -0.635 0.000 1.056 193 I CA -0.969 60.120 61.300 -0.352 0.000 1.057 193 I CB 2.316 40.132 38.000 -0.308 0.000 1.240 193 I HN -0.247 nan 8.210 nan 0.000 0.423 194 R N 5.691 125.438 120.500 -1.255 0.000 2.404 194 R HA 0.296 4.649 4.340 0.021 0.000 0.291 194 R C -1.828 174.169 176.300 -0.505 0.000 1.025 194 R CA -1.496 54.030 56.100 -0.958 0.000 0.991 194 R CB 0.938 30.431 30.300 -1.345 0.000 1.053 194 R HN 0.277 nan 8.270 nan 0.000 0.479 195 P HA -0.133 nan 4.420 nan 0.000 0.219 195 P C 0.128 177.374 177.300 -0.090 0.000 1.146 195 P CA 1.118 64.131 63.100 -0.145 0.000 0.808 195 P CB 0.350 31.976 31.700 -0.123 0.000 0.779 196 E N -2.387 117.757 120.200 -0.093 0.000 2.427 196 E HA -0.061 4.301 4.350 0.021 0.000 0.196 196 E C 0.319 176.987 176.600 0.113 0.000 1.028 196 E CA 0.292 56.685 56.400 -0.011 0.000 0.864 196 E CB -0.493 29.239 29.700 0.053 0.000 0.813 196 E HN 0.290 nan 8.360 nan 0.000 0.514 197 W N 0.267 121.557 121.300 -0.016 0.000 2.093 197 W HA 0.205 4.877 4.660 0.020 0.000 0.352 197 W C 0.056 176.585 176.519 0.017 0.000 1.294 197 W CA -0.934 56.472 57.345 0.102 0.000 1.290 197 W CB -0.323 29.269 29.460 0.220 0.000 1.149 197 W HN -0.044 nan 8.180 nan 0.000 0.606 198 Y N 1.657 122.174 120.300 0.361 0.000 2.342 198 Y HA 0.321 4.882 4.550 0.020 0.000 0.334 198 Y C 0.288 176.241 175.900 0.088 0.000 1.067 198 Y CA -1.080 57.091 58.100 0.119 0.000 1.128 198 Y CB 0.942 39.300 38.460 -0.170 0.000 1.200 198 Y HN 0.036 nan 8.280 nan 0.000 0.464 199 L N 4.194 125.488 121.223 0.119 0.000 2.313 199 L HA 0.240 4.592 4.340 0.021 0.000 0.282 199 L C 0.401 177.147 176.870 -0.206 0.000 1.092 199 L CA 0.377 55.092 54.840 -0.209 0.000 0.831 199 L CB 0.043 42.045 42.059 -0.096 0.000 1.159 199 L HN 0.731 nan 8.230 nan 0.000 0.442 200 H N 4.552 123.535 119.070 -0.145 0.000 2.476 200 H HA 0.503 5.071 4.556 0.020 0.000 0.292 200 H C 0.034 175.358 175.328 -0.006 0.000 1.019 200 H CA 0.635 56.667 56.048 -0.027 0.000 1.330 200 H CB 0.822 30.614 29.762 0.051 0.000 1.451 200 H HN 0.668 nan 8.280 nan 0.000 0.535 201 A N 0.689 123.566 122.820 0.095 0.000 2.589 201 A HA 0.492 4.825 4.320 0.021 0.000 0.296 201 A C -1.425 176.281 177.584 0.203 0.000 1.062 201 A CA -0.490 51.667 52.037 0.199 0.000 0.686 201 A CB 1.601 20.741 19.000 0.234 0.000 1.282 201 A HN -0.039 nan 8.150 nan 0.000 0.404 202 V N 2.333 122.469 119.914 0.370 0.000 2.378 202 V HA 0.500 4.632 4.120 0.021 0.000 0.288 202 V C -0.360 176.034 176.094 0.499 0.000 1.016 202 V CA -0.274 62.251 62.300 0.375 0.000 0.840 202 V CB 1.150 33.200 31.823 0.377 0.000 0.994 202 V HN 0.931 nan 8.190 nan 0.000 0.431 203 E N 2.314 122.734 120.200 0.366 0.000 2.336 203 E HA 0.758 5.121 4.350 0.021 0.000 0.267 203 E C -0.861 175.659 176.600 -0.132 0.000 0.906 203 E CA -0.785 55.745 56.400 0.217 0.000 0.781 203 E CB 2.865 32.744 29.700 0.297 0.000 1.261 203 E HN 0.521 nan 8.360 nan 0.000 0.436 204 T N -0.257 113.919 114.554 -0.630 0.000 2.900 204 T HA 0.745 5.108 4.350 0.021 0.000 0.303 204 T C -0.676 173.392 174.700 -1.053 0.000 1.142 204 T CA 0.155 61.562 62.100 -1.155 0.000 1.007 204 T CB 1.756 69.171 68.868 -2.422 0.000 1.156 204 T HN 0.769 nan 8.240 nan 0.000 0.490 205 G N 1.560 109.778 108.800 -0.969 0.000 2.392 205 G HA2 0.445 4.417 3.960 0.021 0.000 0.260 205 G HA3 0.445 4.417 3.960 0.021 0.000 0.260 205 G C -2.208 172.280 174.900 -0.687 0.000 1.226 205 G CA -0.667 43.928 45.100 -0.842 0.000 0.913 205 G HN 0.609 nan 8.290 nan 0.000 0.483 206 F N 1.549 121.590 119.950 0.152 0.000 2.499 206 F HA 0.493 5.030 4.527 0.016 0.000 0.333 206 F C 0.150 176.206 175.800 0.426 0.000 1.138 206 F CA -0.687 57.518 58.000 0.342 0.000 0.945 206 F CB 2.248 41.384 39.000 0.225 0.000 1.181 206 F HN 0.238 nan 8.300 nan 0.000 0.435 207 E N 4.566 125.088 120.200 0.537 0.000 2.257 207 E HA 0.377 4.739 4.350 0.021 0.000 0.278 207 E C -0.830 175.866 176.600 0.161 0.000 1.049 207 E CA -0.281 56.249 56.400 0.216 0.000 0.876 207 E CB 1.161 30.766 29.700 -0.159 0.000 1.035 207 E HN 0.515 nan 8.360 nan 0.000 0.419 208 L N 3.077 124.310 121.223 0.017 0.000 2.307 208 L HA 0.317 4.669 4.340 0.021 0.000 0.284 208 L C 0.777 177.603 176.870 -0.074 0.000 1.023 208 L CA -0.718 54.219 54.840 0.162 0.000 0.810 208 L CB 1.289 43.478 42.059 0.217 0.000 1.231 208 L HN 0.662 nan 8.230 nan 0.000 0.423 209 W N 0.424 121.804 121.300 0.133 0.000 2.798 209 W HA 0.212 4.883 4.660 0.019 0.000 0.260 209 W C 0.725 177.303 176.519 0.098 0.000 1.165 209 W CA 0.208 57.591 57.345 0.063 0.000 1.501 209 W CB 1.065 30.567 29.460 0.070 0.000 1.023 209 W HN 0.475 nan 8.180 nan 0.000 0.615 210 E N 0.081 120.537 120.200 0.426 0.000 2.287 210 E HA 0.403 4.765 4.350 0.021 0.000 0.274 210 E C 0.253 177.026 176.600 0.288 0.000 0.896 210 E CA 0.537 57.115 56.400 0.296 0.000 0.788 210 E CB 1.612 31.447 29.700 0.225 0.000 1.244 210 E HN 0.212 nan 8.360 nan 0.000 0.408 211 G N 3.108 112.027 108.800 0.198 0.000 2.552 211 G HA2 -0.129 3.844 3.960 0.021 0.000 0.265 211 G HA3 -0.129 3.844 3.960 0.021 0.000 0.265 211 G C 0.703 175.675 174.900 0.120 0.000 1.234 211 G CA 0.717 45.887 45.100 0.117 0.000 0.944 211 G HN 1.631 nan 8.290 nan 0.000 0.568 212 G N -2.139 106.678 108.800 0.027 0.000 2.296 212 G HA2 0.378 4.350 3.960 0.021 0.000 0.188 212 G HA3 0.378 4.350 3.960 0.021 0.000 0.188 212 G C 0.871 175.614 174.900 -0.261 0.000 1.000 212 G CA 1.092 46.100 45.100 -0.152 0.000 0.672 212 G HN 2.531 nan 8.290 nan 0.000 0.483 213 A N 0.298 123.017 122.820 -0.169 0.000 2.520 213 A HA 0.620 4.952 4.320 0.021 0.000 0.245 213 A C 1.853 179.309 177.584 -0.213 0.000 1.072 213 A CA 2.170 54.104 52.037 -0.171 0.000 0.761 213 A CB -0.026 18.904 19.000 -0.117 0.000 1.004 213 A HN 2.351 nan 8.150 nan 0.000 0.499 214 G N 1.383 110.043 108.800 -0.235 0.000 2.278 214 G HA2 -0.170 3.802 3.960 0.021 0.000 0.210 214 G HA3 -0.170 3.802 3.960 0.021 0.000 0.210 214 G C 0.201 174.879 174.900 -0.370 0.000 1.000 214 G CA -0.042 44.910 45.100 -0.246 0.000 0.635 214 G HN 0.779 nan 8.290 nan 0.000 0.495 215 L N 1.156 122.035 121.223 -0.574 0.000 2.456 215 L HA 0.532 4.884 4.340 0.021 0.000 0.272 215 L C 0.921 177.384 176.870 -0.677 0.000 1.189 215 L CA -0.004 54.292 54.840 -0.905 0.000 0.846 215 L CB 0.838 41.911 42.059 -1.644 0.000 1.111 215 L HN 0.382 nan 8.230 nan 0.000 0.475 216 R N 1.736 121.922 120.500 -0.522 0.000 2.628 216 R HA 0.448 4.800 4.340 0.021 0.000 0.288 216 R C -1.178 175.009 176.300 -0.187 0.000 0.980 216 R CA -0.431 55.478 56.100 -0.318 0.000 0.891 216 R CB 2.034 32.194 30.300 -0.235 0.000 1.188 216 R HN 0.606 nan 8.270 nan 0.000 0.450 217 S N 2.375 117.867 115.700 -0.347 0.000 2.451 217 S HA 0.855 5.338 4.470 0.021 0.000 0.301 217 S C -1.235 173.254 174.600 -0.185 0.000 1.116 217 S CA -0.091 57.958 58.200 -0.252 0.000 1.093 217 S CB 1.459 64.281 63.200 -0.629 0.000 1.017 217 S HN 0.752 nan 8.310 nan 0.000 0.482 218 A N 3.332 126.102 122.820 -0.082 0.000 2.602 218 A HA 0.704 5.037 4.320 0.021 0.000 0.290 218 A C -0.716 176.953 177.584 0.141 0.000 1.114 218 A CA -0.563 51.481 52.037 0.012 0.000 0.683 218 A CB 0.585 19.547 19.000 -0.062 0.000 1.281 218 A HN 0.787 nan 8.150 nan 0.000 0.416 219 D N -1.275 119.210 120.400 0.142 0.000 2.837 219 D HA -0.173 4.480 4.640 0.021 0.000 0.230 219 D C -0.335 176.118 176.300 0.255 0.000 1.152 219 D CA 1.508 55.604 54.000 0.160 0.000 0.736 219 D CB -1.451 39.410 40.800 0.102 0.000 1.084 219 D HN 0.530 nan 8.370 nan 0.000 0.429 220 F N 1.210 121.211 119.950 0.084 0.000 2.484 220 F HA 0.358 4.893 4.527 0.014 0.000 0.360 220 F C 0.576 176.243 175.800 -0.222 0.000 1.101 220 F CA -0.034 57.932 58.000 -0.057 0.000 1.251 220 F CB 1.083 39.934 39.000 -0.248 0.000 1.132 220 F HN -0.124 nan 8.300 nan 0.000 0.570 221 S N 4.381 119.636 115.700 -0.742 0.000 2.533 221 S HA 0.803 5.285 4.470 0.021 0.000 0.271 221 S C -1.888 172.190 174.600 -0.870 0.000 1.143 221 S CA -0.603 57.210 58.200 -0.645 0.000 0.891 221 S CB 1.252 64.335 63.200 -0.195 0.000 1.105 221 S HN 0.532 nan 8.310 nan 0.000 0.468 222 V N 3.245 122.752 119.914 -0.678 0.000 2.808 222 V HA 0.766 4.899 4.120 0.021 0.000 0.308 222 V C -0.405 175.304 176.094 -0.640 0.000 1.099 222 V CA -0.574 61.334 62.300 -0.654 0.000 0.920 222 V CB 2.067 33.443 31.823 -0.745 0.000 1.014 222 V HN 1.057 nan 8.190 nan 0.000 0.425 223 T N 0.943 115.254 114.554 -0.405 0.000 2.900 223 T HA 0.858 5.220 4.350 0.021 0.000 0.295 223 T C -1.128 173.495 174.700 -0.129 0.000 1.044 223 T CA -0.802 61.132 62.100 -0.277 0.000 0.995 223 T CB 1.956 70.746 68.868 -0.131 0.000 1.072 223 T HN 0.377 nan 8.240 nan 0.000 0.473 224 V N 2.062 121.974 119.914 -0.004 0.000 2.638 224 V HA 0.668 4.800 4.120 0.021 0.000 0.306 224 V C -0.862 175.277 176.094 0.075 0.000 1.052 224 V CA -0.689 61.660 62.300 0.081 0.000 0.885 224 V CB 1.884 33.831 31.823 0.206 0.000 0.999 224 V HN 1.005 nan 8.190 nan 0.000 0.424 225 Q N 4.161 123.993 119.800 0.053 0.000 2.333 225 Q HA 0.491 4.843 4.340 0.021 0.000 0.267 225 Q C -0.474 175.554 176.000 0.046 0.000 1.012 225 Q CA -0.634 55.195 55.803 0.044 0.000 0.824 225 Q CB 1.619 30.373 28.738 0.027 0.000 1.290 225 Q HN 0.788 nan 8.270 nan 0.000 0.449 226 K N 3.178 123.605 120.400 0.045 0.000 2.154 226 K HA 0.384 4.717 4.320 0.021 0.000 0.264 226 K C -0.408 176.208 176.600 0.027 0.000 1.008 226 K CA -0.709 55.602 56.287 0.040 0.000 0.937 226 K CB 0.932 33.457 32.500 0.042 0.000 1.002 226 K HN 0.557 nan 8.250 nan 0.000 0.469 227 L N 0.000 121.236 121.223 0.022 0.000 2.949 227 L HA 0.000 4.352 4.340 0.021 0.000 0.249 227 L CA 0.000 54.848 54.840 0.014 0.000 0.813 227 L CB 0.000 42.064 42.059 0.008 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502