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 2r1h_1_B DATA FIRST_RESID 1 DATA SEQUENCE VDWTDAERSA IVGLWGKISV DEIGPQALAR LLIVSPWTQR HFSTFGNLST DATA SEQUENCE PAAIMGNPAV AKHGKTVMHG LDRAVQNLDD IKNTYVTLSV MHSEKLFVDP DATA SEQUENCE DNFRLLADCI TVCVAAKLGP AVFSADTQEA FQKFLAVVVS ALGRQYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.807 176.094 -0.479 0.000 1.182 1 V CA 0.000 61.992 62.300 -0.513 0.000 1.235 1 V CB 0.000 31.509 31.823 -0.523 0.000 1.184 2 D N 6.010 126.158 120.400 -0.420 0.000 2.453 2 D HA 0.320 4.857 4.640 -0.172 0.000 0.238 2 D C -0.655 175.510 176.300 -0.226 0.000 1.088 2 D CA -0.138 53.706 54.000 -0.259 0.000 0.854 2 D CB 1.274 42.006 40.800 -0.113 0.000 1.076 2 D HN 0.602 nan 8.370 nan 0.000 0.533 3 W N 2.270 123.584 121.300 0.024 0.000 2.253 3 W HA 0.098 4.646 4.660 -0.187 0.000 0.322 3 W C 1.556 178.088 176.519 0.021 0.000 1.342 3 W CA -0.582 56.780 57.345 0.029 0.000 1.218 3 W CB 0.547 30.027 29.460 0.034 0.000 1.205 3 W HN 0.180 nan 8.180 nan 0.000 0.551 4 T N -0.969 113.744 114.554 0.264 0.000 2.868 4 T HA 0.040 4.287 4.350 -0.172 0.000 0.292 4 T C 0.898 175.693 174.700 0.159 0.000 1.028 4 T CA -0.562 61.635 62.100 0.160 0.000 1.059 4 T CB 1.168 70.104 68.868 0.113 0.000 0.991 4 T HN 0.415 nan 8.240 nan 0.000 0.531 5 D N 1.326 121.785 120.400 0.099 0.000 2.133 5 D HA -0.128 4.409 4.640 -0.172 0.000 0.195 5 D C 2.339 178.671 176.300 0.053 0.000 0.997 5 D CA 1.824 55.864 54.000 0.066 0.000 0.840 5 D CB -0.755 40.071 40.800 0.044 0.000 0.947 5 D HN 0.774 nan 8.370 nan 0.000 0.452 6 A N 0.927 123.781 122.820 0.057 0.000 1.902 6 A HA -0.225 3.992 4.320 -0.172 0.000 0.217 6 A C 2.117 179.734 177.584 0.056 0.000 1.181 6 A CA 1.682 53.747 52.037 0.046 0.000 0.623 6 A CB -0.559 18.466 19.000 0.043 0.000 0.818 6 A HN 0.229 nan 8.150 nan 0.000 0.443 7 E N -0.617 119.647 120.200 0.106 0.000 2.077 7 E HA -0.182 4.065 4.350 -0.172 0.000 0.193 7 E C 2.374 178.990 176.600 0.026 0.000 0.989 7 E CA 1.136 57.620 56.400 0.140 0.000 0.800 7 E CB -0.160 29.738 29.700 0.331 0.000 0.746 7 E HN 0.531 nan 8.360 nan 0.000 0.452 8 R N 0.512 121.007 120.500 -0.009 0.000 2.083 8 R HA -0.133 4.104 4.340 -0.172 0.000 0.237 8 R C 2.753 178.978 176.300 -0.124 0.000 1.137 8 R CA 1.723 57.724 56.100 -0.164 0.000 0.951 8 R CB -0.401 29.830 30.300 -0.115 0.000 0.851 8 R HN 0.192 nan 8.270 nan 0.000 0.434 9 S N 0.627 116.295 115.700 -0.053 0.000 2.382 9 S HA -0.084 4.283 4.470 -0.172 0.000 0.228 9 S C 2.245 176.822 174.600 -0.038 0.000 1.027 9 S CA 0.948 59.124 58.200 -0.041 0.000 0.991 9 S CB -0.187 63.003 63.200 -0.016 0.000 0.823 9 S HN 0.369 nan 8.310 nan 0.000 0.469 10 A N 1.843 124.649 122.820 -0.024 0.000 1.902 10 A HA 0.100 4.317 4.320 -0.172 0.000 0.217 10 A C 2.216 179.785 177.584 -0.026 0.000 1.181 10 A CA 1.459 53.489 52.037 -0.012 0.000 0.623 10 A CB -0.780 18.227 19.000 0.012 0.000 0.818 10 A HN 0.581 nan 8.150 nan 0.000 0.443 11 I N -0.651 119.875 120.570 -0.073 0.000 2.286 11 I HA -0.171 3.896 4.170 -0.172 0.000 0.245 11 I C 2.318 178.354 176.117 -0.135 0.000 1.104 11 I CA 0.915 62.131 61.300 -0.141 0.000 1.397 11 I CB -0.213 37.582 38.000 -0.341 0.000 1.072 11 I HN 0.142 nan 8.210 nan 0.000 0.417 12 V N 0.905 120.741 119.914 -0.130 0.000 2.343 12 V HA -0.202 3.815 4.120 -0.172 0.000 0.247 12 V C 2.556 178.656 176.094 0.012 0.000 1.051 12 V CA 2.162 64.426 62.300 -0.060 0.000 1.036 12 V CB -1.466 30.312 31.823 -0.075 0.000 0.654 12 V HN 0.572 nan 8.190 nan 0.000 0.451 13 G N -0.457 108.337 108.800 -0.010 0.000 2.402 13 G HA2 -0.235 3.622 3.960 -0.172 0.000 0.216 13 G HA3 -0.235 3.622 3.960 -0.172 0.000 0.216 13 G C 1.654 176.552 174.900 -0.002 0.000 1.162 13 G CA 1.028 46.126 45.100 -0.004 0.000 0.777 13 G HN 0.455 nan 8.290 nan 0.000 0.539 14 L N -0.777 120.444 121.223 -0.004 0.000 1.989 14 L HA -0.057 4.180 4.340 -0.172 0.000 0.211 14 L C 2.576 179.439 176.870 -0.013 0.000 1.071 14 L CA 1.726 56.547 54.840 -0.032 0.000 0.749 14 L CB -0.285 41.726 42.059 -0.080 0.000 0.890 14 L HN 0.468 nan 8.230 nan 0.000 0.431 15 W N 0.622 121.814 121.300 -0.179 0.000 2.350 15 W HA -0.170 4.397 4.660 -0.155 0.000 0.289 15 W C 1.912 178.374 176.519 -0.096 0.000 1.215 15 W CA 1.268 58.528 57.345 -0.142 0.000 1.236 15 W CB -0.230 29.145 29.460 -0.142 0.000 1.130 15 W HN 0.400 nan 8.180 nan 0.000 0.541 16 G N 0.526 109.340 108.800 0.023 0.000 2.534 16 G HA2 -0.270 3.587 3.960 -0.172 0.000 0.217 16 G HA3 -0.270 3.587 3.960 -0.172 0.000 0.217 16 G C 1.383 176.218 174.900 -0.107 0.000 1.128 16 G CA 1.026 46.099 45.100 -0.045 0.000 0.784 16 G HN 0.427 nan 8.290 nan 0.000 0.542 17 K N -0.092 120.234 120.400 -0.124 0.000 2.358 17 K HA 0.314 4.531 4.320 -0.172 0.000 0.200 17 K C 0.731 177.230 176.600 -0.168 0.000 1.030 17 K CA -0.369 55.846 56.287 -0.120 0.000 1.097 17 K CB 0.027 32.479 32.500 -0.080 0.000 0.862 17 K HN 0.417 nan 8.250 nan 0.000 0.534 18 I N -1.592 118.824 120.570 -0.257 0.000 2.607 18 I HA 0.376 4.443 4.170 -0.172 0.000 0.305 18 I C -0.601 175.319 176.117 -0.327 0.000 0.995 18 I CA -1.059 60.063 61.300 -0.296 0.000 1.148 18 I CB 2.066 39.844 38.000 -0.371 0.000 1.323 18 I HN -0.102 nan 8.210 nan 0.000 0.461 19 S N 3.821 119.368 115.700 -0.256 0.000 2.404 19 S HA 0.263 4.630 4.470 -0.172 0.000 0.309 19 S C 1.027 175.470 174.600 -0.261 0.000 1.076 19 S CA -0.577 57.489 58.200 -0.224 0.000 1.095 19 S CB 0.925 64.040 63.200 -0.141 0.000 0.972 19 S HN 0.695 nan 8.310 nan 0.000 0.484 20 V N 2.322 122.031 119.914 -0.342 0.000 2.594 20 V HA -0.039 3.978 4.120 -0.172 0.000 0.253 20 V C 1.493 177.441 176.094 -0.244 0.000 1.069 20 V CA 1.736 63.815 62.300 -0.368 0.000 1.082 20 V CB -0.660 30.862 31.823 -0.503 0.000 0.680 20 V HN 0.666 nan 8.190 nan 0.000 0.469 21 D N 0.043 120.346 120.400 -0.161 0.000 2.312 21 D HA -0.046 4.491 4.640 -0.172 0.000 0.211 21 D C 2.050 178.307 176.300 -0.072 0.000 0.964 21 D CA 1.357 55.309 54.000 -0.080 0.000 0.877 21 D CB 0.190 40.979 40.800 -0.017 0.000 0.924 21 D HN 0.783 nan 8.370 nan 0.000 0.515 22 E N -0.015 120.127 120.200 -0.096 0.000 2.079 22 E HA -0.065 4.182 4.350 -0.172 0.000 0.191 22 E C 1.900 178.447 176.600 -0.087 0.000 0.961 22 E CA 0.118 56.468 56.400 -0.083 0.000 0.823 22 E CB 0.268 29.914 29.700 -0.090 0.000 0.789 22 E HN -0.037 nan 8.360 nan 0.000 0.459 23 I N 1.540 122.040 120.570 -0.117 0.000 2.179 23 I HA -0.133 3.935 4.170 -0.172 0.000 0.242 23 I C 2.563 178.643 176.117 -0.061 0.000 1.088 23 I CA 1.531 62.772 61.300 -0.099 0.000 1.357 23 I CB -1.776 36.145 38.000 -0.132 0.000 1.051 23 I HN 0.251 nan 8.210 nan 0.000 0.409 24 G N 2.125 110.883 108.800 -0.071 0.000 2.545 24 G HA2 -0.211 3.646 3.960 -0.172 0.000 0.217 24 G HA3 -0.211 3.646 3.960 -0.172 0.000 0.217 24 G C -0.385 174.501 174.900 -0.023 0.000 1.218 24 G CA 0.813 45.891 45.100 -0.036 0.000 0.787 24 G HN 0.279 nan 8.290 nan 0.000 0.571 25 P HA -0.154 nan 4.420 nan 0.000 0.216 25 P C 1.980 179.261 177.300 -0.032 0.000 1.157 25 P CA 1.682 64.770 63.100 -0.020 0.000 0.880 25 P CB -0.097 31.593 31.700 -0.018 0.000 0.791 26 Q N -1.154 118.624 119.800 -0.037 0.000 2.050 26 Q HA -0.132 4.105 4.340 -0.172 0.000 0.202 26 Q C 2.261 178.239 176.000 -0.037 0.000 0.980 26 Q CA 1.757 57.537 55.803 -0.039 0.000 0.840 26 Q CB -0.699 28.012 28.738 -0.045 0.000 0.898 26 Q HN 0.168 nan 8.270 nan 0.000 0.424 27 A N 0.394 123.199 122.820 -0.025 0.000 1.930 27 A HA -0.152 4.065 4.320 -0.172 0.000 0.217 27 A C 1.976 179.544 177.584 -0.027 0.000 1.175 27 A CA 0.989 53.019 52.037 -0.012 0.000 0.627 27 A CB -0.468 18.546 19.000 0.023 0.000 0.815 27 A HN 0.339 nan 8.150 nan 0.000 0.443 28 L N -0.410 120.789 121.223 -0.039 0.000 2.072 28 L HA 0.051 4.288 4.340 -0.172 0.000 0.205 28 L C 2.709 179.499 176.870 -0.133 0.000 1.079 28 L CA 1.941 56.730 54.840 -0.086 0.000 0.752 28 L CB -0.761 41.241 42.059 -0.094 0.000 0.906 28 L HN 0.328 nan 8.230 nan 0.000 0.436 29 A N -0.325 122.432 122.820 -0.105 0.000 1.883 29 A HA -0.299 3.918 4.320 -0.172 0.000 0.217 29 A C 2.524 180.051 177.584 -0.095 0.000 1.186 29 A CA 2.088 54.063 52.037 -0.102 0.000 0.624 29 A CB -0.717 18.242 19.000 -0.068 0.000 0.822 29 A HN 0.484 nan 8.150 nan 0.000 0.444 30 R N -0.976 119.479 120.500 -0.075 0.000 2.083 30 R HA -0.174 4.063 4.340 -0.172 0.000 0.237 30 R C 2.119 178.362 176.300 -0.094 0.000 1.137 30 R CA 1.805 57.863 56.100 -0.070 0.000 0.951 30 R CB -0.500 29.772 30.300 -0.047 0.000 0.851 30 R HN 0.471 nan 8.270 nan 0.000 0.434 31 L N 1.055 122.219 121.223 -0.097 0.000 1.990 31 L HA -0.188 4.049 4.340 -0.172 0.000 0.213 31 L C 2.001 178.755 176.870 -0.193 0.000 1.072 31 L CA 1.786 56.550 54.840 -0.128 0.000 0.755 31 L CB -0.447 41.558 42.059 -0.090 0.000 0.889 31 L HN 0.263 nan 8.230 nan 0.000 0.432 32 L N -1.218 119.900 121.223 -0.175 0.000 2.265 32 L HA -0.198 4.039 4.340 -0.172 0.000 0.215 32 L C 2.296 179.058 176.870 -0.180 0.000 1.117 32 L CA 1.101 55.832 54.840 -0.181 0.000 0.782 32 L CB -0.290 41.664 42.059 -0.174 0.000 0.914 32 L HN 0.364 nan 8.230 nan 0.000 0.441 33 I N -1.901 118.575 120.570 -0.156 0.000 2.556 33 I HA -0.125 3.942 4.170 -0.172 0.000 0.251 33 I C 2.135 178.159 176.117 -0.155 0.000 1.105 33 I CA 0.365 61.588 61.300 -0.128 0.000 1.436 33 I CB 0.172 38.120 38.000 -0.087 0.000 1.139 33 I HN -0.105 nan 8.210 nan 0.000 0.438 34 V N -0.670 119.143 119.914 -0.168 0.000 2.591 34 V HA -0.037 3.980 4.120 -0.172 0.000 0.249 34 V C 0.799 176.708 176.094 -0.309 0.000 1.053 34 V CA 1.085 63.286 62.300 -0.164 0.000 1.068 34 V CB -0.130 31.632 31.823 -0.102 0.000 0.689 34 V HN 0.231 nan 8.190 nan 0.000 0.462 35 S N 0.924 116.319 115.700 -0.509 0.000 2.080 35 S HA 0.290 4.657 4.470 -0.172 0.000 0.162 35 S C -1.691 172.145 174.600 -1.274 0.000 1.618 35 S CA -0.767 56.715 58.200 -1.197 0.000 1.200 35 S CB 1.039 63.694 63.200 -0.908 0.000 1.135 35 S HN 0.367 nan 8.310 nan 0.000 0.455 36 P HA -0.100 nan 4.420 nan 0.000 0.221 36 P C 1.162 178.324 177.300 -0.229 0.000 1.145 36 P CA 0.824 63.705 63.100 -0.366 0.000 0.795 36 P CB -0.268 31.347 31.700 -0.141 0.000 0.775 37 W N 1.006 122.315 121.300 0.015 0.000 2.421 37 W HA -0.104 4.451 4.660 -0.174 0.000 0.270 37 W C 1.683 178.221 176.519 0.032 0.000 1.233 37 W CA 1.535 58.885 57.345 0.008 0.000 1.226 37 W CB -2.602 26.858 29.460 0.000 0.000 1.121 37 W HN -0.044 nan 8.180 nan 0.000 0.579 38 T N -1.448 113.015 114.554 -0.152 0.000 2.962 38 T HA -0.211 4.036 4.350 -0.172 0.000 0.270 38 T C 1.517 176.326 174.700 0.182 0.000 1.088 38 T CA 1.521 63.674 62.100 0.088 0.000 1.127 38 T CB -0.650 68.222 68.868 0.007 0.000 0.883 38 T HN 0.457 nan 8.240 nan 0.000 0.493 39 Q N 0.557 120.401 119.800 0.074 0.000 2.368 39 Q HA -0.069 4.168 4.340 -0.172 0.000 0.210 39 Q C 2.414 178.422 176.000 0.014 0.000 0.982 39 Q CA 0.831 56.689 55.803 0.092 0.000 0.884 39 Q CB -0.363 28.390 28.738 0.025 0.000 0.933 39 Q HN 0.557 nan 8.270 nan 0.000 0.460 40 R N 0.273 120.735 120.500 -0.062 0.000 2.174 40 R HA -0.208 4.029 4.340 -0.172 0.000 0.253 40 R C 1.250 177.279 176.300 -0.452 0.000 1.165 40 R CA 1.415 57.364 56.100 -0.252 0.000 0.984 40 R CB -0.003 30.092 30.300 -0.341 0.000 0.873 40 R HN 0.480 nan 8.270 nan 0.000 0.456 41 H N -2.329 116.593 119.070 -0.246 0.000 2.575 41 H HA 0.039 4.495 4.556 -0.167 0.000 0.267 41 H C 0.290 175.037 175.328 -0.968 0.000 0.966 41 H CA 0.564 56.245 56.048 -0.612 0.000 1.165 41 H CB 0.498 29.762 29.762 -0.831 0.000 1.433 41 H HN 0.196 nan 8.280 nan 0.000 0.544 42 F N 0.146 119.952 119.950 -0.240 0.000 2.772 42 F HA 0.082 4.504 4.527 -0.175 0.000 0.316 42 F C 2.023 177.722 175.800 -0.167 0.000 1.114 42 F CA -0.076 57.619 58.000 -0.508 0.000 1.191 42 F CB 0.386 38.971 39.000 -0.691 0.000 1.065 42 F HN -0.036 nan 8.300 nan 0.000 0.534 43 S N -0.933 114.797 115.700 0.049 0.000 2.469 43 S HA -0.179 4.188 4.470 -0.172 0.000 0.238 43 S C 1.777 176.469 174.600 0.153 0.000 0.998 43 S CA 1.584 59.836 58.200 0.086 0.000 0.957 43 S CB -1.109 62.110 63.200 0.032 0.000 0.764 43 S HN 0.441 nan 8.310 nan 0.000 0.514 44 T N -2.421 112.280 114.554 0.245 0.000 3.107 44 T HA 0.285 4.532 4.350 -0.172 0.000 0.249 44 T C 0.546 175.472 174.700 0.376 0.000 1.096 44 T CA -0.254 62.010 62.100 0.273 0.000 1.012 44 T CB -0.583 68.424 68.868 0.231 0.000 0.977 44 T HN 0.283 nan 8.240 nan 0.000 0.527 45 F N 2.815 122.821 119.950 0.093 0.000 2.676 45 F HA 0.513 4.936 4.527 -0.174 0.000 0.300 45 F C 1.811 177.645 175.800 0.058 0.000 1.160 45 F CA -0.582 57.474 58.000 0.093 0.000 1.401 45 F CB -0.831 38.251 39.000 0.136 0.000 1.037 45 F HN 0.529 nan 8.300 nan 0.000 0.522 46 G N 1.129 110.044 108.800 0.191 0.000 2.484 46 G HA2 -0.267 3.591 3.960 -0.172 0.000 0.225 46 G HA3 -0.267 3.591 3.960 -0.172 0.000 0.225 46 G C -0.195 174.763 174.900 0.097 0.000 1.250 46 G CA -0.443 44.723 45.100 0.110 0.000 0.926 46 G HN 0.575 nan 8.290 nan 0.000 0.581 47 N N 0.700 119.442 118.700 0.068 0.000 2.420 47 N HA 0.499 5.136 4.740 -0.172 0.000 0.262 47 N C 0.612 176.150 175.510 0.047 0.000 1.144 47 N CA -0.523 52.557 53.050 0.050 0.000 0.952 47 N CB 0.775 39.283 38.487 0.033 0.000 1.081 47 N HN 0.573 nan 8.380 nan 0.000 0.480 48 L N 2.073 123.321 121.223 0.041 0.000 3.267 48 L HA 0.136 4.374 4.340 -0.172 0.000 0.289 48 L C 1.597 178.475 176.870 0.013 0.000 1.260 48 L CA -0.298 54.557 54.840 0.024 0.000 1.034 48 L CB 0.242 42.318 42.059 0.029 0.000 1.413 48 L HN 0.724 nan 8.230 nan 0.000 0.594 49 S N -1.071 114.638 115.700 0.015 0.000 2.419 49 S HA -0.061 4.306 4.470 -0.172 0.000 0.233 49 S C 1.064 175.666 174.600 0.004 0.000 1.016 49 S CA 0.951 59.157 58.200 0.011 0.000 0.974 49 S CB -0.487 62.721 63.200 0.013 0.000 0.786 49 S HN 0.526 nan 8.310 nan 0.000 0.492 50 T N -3.503 111.051 114.554 0.000 0.000 2.896 50 T HA 0.576 4.823 4.350 -0.172 0.000 0.297 50 T C -2.686 172.006 174.700 -0.013 0.000 1.108 50 T CA -1.906 60.191 62.100 -0.005 0.000 1.004 50 T CB 1.588 70.454 68.868 -0.003 0.000 1.159 50 T HN -0.246 nan 8.240 nan 0.000 0.499 51 P HA -0.231 nan 4.420 nan 0.000 0.219 51 P C 1.697 178.985 177.300 -0.020 0.000 1.161 51 P CA 2.504 65.589 63.100 -0.024 0.000 0.909 51 P CB -0.326 31.361 31.700 -0.022 0.000 0.793 52 A N -0.577 122.235 122.820 -0.013 0.000 1.877 52 A HA -0.145 4.072 4.320 -0.172 0.000 0.216 52 A C 2.360 179.940 177.584 -0.007 0.000 1.186 52 A CA 2.449 54.480 52.037 -0.010 0.000 0.620 52 A CB -1.625 17.372 19.000 -0.006 0.000 0.822 52 A HN 0.219 nan 8.150 nan 0.000 0.443 53 A N -0.053 122.765 122.820 -0.003 0.000 1.883 53 A HA -0.127 4.090 4.320 -0.172 0.000 0.217 53 A C 2.133 179.719 177.584 0.002 0.000 1.186 53 A CA 1.635 53.673 52.037 0.003 0.000 0.624 53 A CB -0.705 18.300 19.000 0.009 0.000 0.822 53 A HN 0.505 nan 8.150 nan 0.000 0.444 54 I N -0.896 119.669 120.570 -0.008 0.000 2.118 54 I HA -0.351 3.716 4.170 -0.172 0.000 0.241 54 I C 2.745 178.848 176.117 -0.024 0.000 1.070 54 I CA 2.021 63.307 61.300 -0.022 0.000 1.327 54 I CB -0.307 37.667 38.000 -0.044 0.000 1.034 54 I HN 0.333 nan 8.210 nan 0.000 0.405 55 M N -0.100 119.485 119.600 -0.024 0.000 2.296 55 M HA -0.079 4.298 4.480 -0.172 0.000 0.265 55 M C 1.954 178.246 176.300 -0.012 0.000 1.064 55 M CA 1.641 56.928 55.300 -0.023 0.000 1.109 55 M CB -0.450 32.136 32.600 -0.024 0.000 1.396 55 M HN 0.347 nan 8.290 nan 0.000 0.430 56 G N -0.436 108.361 108.800 -0.005 0.000 3.042 56 G HA2 -0.052 3.805 3.960 -0.172 0.000 0.212 56 G HA3 -0.052 3.805 3.960 -0.172 0.000 0.212 56 G C 0.310 175.216 174.900 0.011 0.000 1.166 56 G CA -0.269 44.832 45.100 0.001 0.000 0.767 56 G HN 0.279 nan 8.290 nan 0.000 0.546 57 N N 1.262 119.971 118.700 0.015 0.000 2.416 57 N HA 0.149 4.786 4.740 -0.172 0.000 0.265 57 N C -1.528 174.009 175.510 0.046 0.000 1.195 57 N CA -1.588 51.483 53.050 0.036 0.000 0.943 57 N CB 1.966 40.482 38.487 0.048 0.000 1.115 57 N HN -0.087 nan 8.380 nan 0.000 0.481 58 P HA -0.064 nan 4.420 nan 0.000 0.217 58 P C 0.812 178.149 177.300 0.062 0.000 1.150 58 P CA 1.149 64.273 63.100 0.040 0.000 0.832 58 P CB 0.237 31.952 31.700 0.025 0.000 0.787 59 A N -0.634 122.234 122.820 0.080 0.000 1.898 59 A HA -0.131 4.086 4.320 -0.172 0.000 0.216 59 A C 2.344 180.113 177.584 0.307 0.000 1.181 59 A CA 1.660 53.760 52.037 0.105 0.000 0.620 59 A CB -1.629 17.387 19.000 0.027 0.000 0.819 59 A HN 0.032 nan 8.150 nan 0.000 0.442 60 V N -0.172 119.908 119.914 0.277 0.000 2.358 60 V HA -0.203 3.814 4.120 -0.172 0.000 0.246 60 V C 3.048 179.208 176.094 0.110 0.000 1.047 60 V CA 1.721 64.114 62.300 0.156 0.000 1.035 60 V CB -1.150 30.658 31.823 -0.025 0.000 0.658 60 V HN 0.617 nan 8.190 nan 0.000 0.452 61 A N 0.416 123.285 122.820 0.082 0.000 1.873 61 A HA -0.248 3.969 4.320 -0.172 0.000 0.218 61 A C 2.256 179.892 177.584 0.086 0.000 1.193 61 A CA 2.000 54.071 52.037 0.057 0.000 0.629 61 A CB -0.472 18.550 19.000 0.038 0.000 0.826 61 A HN 0.489 nan 8.150 nan 0.000 0.447 62 K N -0.964 119.506 120.400 0.116 0.000 2.103 62 K HA -0.210 4.007 4.320 -0.172 0.000 0.207 62 K C 1.910 178.614 176.600 0.174 0.000 1.048 62 K CA 1.895 58.256 56.287 0.124 0.000 0.930 62 K CB -0.595 31.968 32.500 0.106 0.000 0.716 62 K HN 0.779 nan 8.250 nan 0.000 0.444 63 H N 0.391 119.569 119.070 0.180 0.000 2.428 63 H HA 0.021 4.475 4.556 -0.170 0.000 0.296 63 H C 2.054 177.467 175.328 0.142 0.000 1.062 63 H CA 1.551 57.742 56.048 0.238 0.000 1.350 63 H CB -0.209 29.804 29.762 0.417 0.000 1.403 63 H HN 0.282 nan 8.280 nan 0.000 0.533 64 G N 0.395 109.260 108.800 0.108 0.000 2.422 64 G HA2 -0.254 3.603 3.960 -0.172 0.000 0.218 64 G HA3 -0.254 3.603 3.960 -0.172 0.000 0.218 64 G C 1.525 176.418 174.900 -0.012 0.000 1.146 64 G CA 0.726 45.844 45.100 0.029 0.000 0.769 64 G HN 0.375 nan 8.290 nan 0.000 0.547 65 K N 0.118 120.519 120.400 0.001 0.000 2.057 65 K HA -0.088 4.129 4.320 -0.172 0.000 0.207 65 K C 2.935 179.538 176.600 0.006 0.000 1.049 65 K CA 1.672 57.947 56.287 -0.021 0.000 0.931 65 K CB -0.370 32.165 32.500 0.059 0.000 0.714 65 K HN 0.463 nan 8.250 nan 0.000 0.440 66 T N -0.763 113.811 114.554 0.032 0.000 2.821 66 T HA -0.077 4.170 4.350 -0.172 0.000 0.267 66 T C 2.089 176.812 174.700 0.037 0.000 1.046 66 T CA 0.992 63.127 62.100 0.059 0.000 1.139 66 T CB -0.501 68.371 68.868 0.005 0.000 0.871 66 T HN -0.081 nan 8.240 nan 0.000 0.454 67 V N 1.838 121.726 119.914 -0.043 0.000 2.282 67 V HA -0.181 3.836 4.120 -0.172 0.000 0.249 67 V C 2.923 179.084 176.094 0.111 0.000 1.057 67 V CA 2.063 64.388 62.300 0.041 0.000 1.032 67 V CB -0.685 31.169 31.823 0.053 0.000 0.645 67 V HN 0.462 nan 8.190 nan 0.000 0.447 68 M N -1.035 118.607 119.600 0.071 0.000 2.175 68 M HA -0.106 4.271 4.480 -0.172 0.000 0.264 68 M C 2.189 178.618 176.300 0.215 0.000 1.063 68 M CA 1.673 57.056 55.300 0.139 0.000 1.119 68 M CB -1.353 31.206 32.600 -0.069 0.000 1.377 68 M HN 0.452 nan 8.290 nan 0.000 0.415 69 H N -0.651 118.553 119.070 0.223 0.000 2.495 69 H HA 0.073 4.523 4.556 -0.177 0.000 0.287 69 H C 2.161 177.610 175.328 0.202 0.000 1.033 69 H CA 1.297 57.473 56.048 0.213 0.000 1.307 69 H CB -0.641 29.198 29.762 0.129 0.000 1.401 69 H HN 0.406 nan 8.280 nan 0.000 0.555 70 G N 0.829 109.800 108.800 0.285 0.000 2.422 70 G HA2 -0.180 3.677 3.960 -0.172 0.000 0.218 70 G HA3 -0.180 3.677 3.960 -0.172 0.000 0.218 70 G C 1.786 176.872 174.900 0.310 0.000 1.146 70 G CA 0.380 45.640 45.100 0.266 0.000 0.769 70 G HN 0.311 nan 8.290 nan 0.000 0.547 71 L N 0.072 121.470 121.223 0.292 0.000 2.313 71 L HA 0.049 4.286 4.340 -0.172 0.000 0.214 71 L C 2.318 179.230 176.870 0.070 0.000 1.119 71 L CA 0.465 55.439 54.840 0.223 0.000 0.809 71 L CB -0.213 41.963 42.059 0.196 0.000 0.933 71 L HN 0.109 nan 8.230 nan 0.000 0.449 72 D N 0.911 121.456 120.400 0.241 0.000 2.178 72 D HA -0.164 4.373 4.640 -0.172 0.000 0.201 72 D C 2.192 178.518 176.300 0.043 0.000 0.980 72 D CA 1.018 55.136 54.000 0.197 0.000 0.842 72 D CB 0.196 41.287 40.800 0.485 0.000 0.948 72 D HN 0.340 nan 8.370 nan 0.000 0.472 73 R N 0.508 121.042 120.500 0.057 0.000 2.120 73 R HA -0.065 4.172 4.340 -0.172 0.000 0.234 73 R C 2.347 178.603 176.300 -0.072 0.000 1.123 73 R CA 1.161 57.241 56.100 -0.033 0.000 0.975 73 R CB -0.265 29.976 30.300 -0.097 0.000 0.866 73 R HN 0.056 nan 8.270 nan 0.000 0.446 74 A N 1.126 123.942 122.820 -0.006 0.000 1.898 74 A HA -0.066 4.152 4.320 -0.172 0.000 0.216 74 A C 2.424 180.058 177.584 0.082 0.000 1.181 74 A CA 1.147 53.242 52.037 0.097 0.000 0.620 74 A CB -0.450 18.722 19.000 0.286 0.000 0.819 74 A HN 0.100 nan 8.150 nan 0.000 0.442 75 V N 0.538 120.389 119.914 -0.105 0.000 2.343 75 V HA -0.271 3.746 4.120 -0.172 0.000 0.247 75 V C 2.608 178.585 176.094 -0.196 0.000 1.051 75 V CA 1.959 64.050 62.300 -0.348 0.000 1.036 75 V CB -0.855 30.514 31.823 -0.757 0.000 0.654 75 V HN 0.575 nan 8.190 nan 0.000 0.451 76 Q N 0.023 119.756 119.800 -0.112 0.000 2.234 76 Q HA -0.111 4.126 4.340 -0.172 0.000 0.206 76 Q C 0.891 176.855 176.000 -0.060 0.000 0.980 76 Q CA 1.002 56.768 55.803 -0.061 0.000 0.869 76 Q CB -0.286 28.435 28.738 -0.029 0.000 0.912 76 Q HN 0.605 nan 8.270 nan 0.000 0.436 77 N N -0.289 118.377 118.700 -0.058 0.000 2.732 77 N HA 0.137 4.774 4.740 -0.172 0.000 0.247 77 N C 0.036 175.545 175.510 -0.002 0.000 1.305 77 N CA -0.031 52.999 53.050 -0.034 0.000 0.762 77 N CB 0.487 38.960 38.487 -0.023 0.000 1.361 77 N HN -0.005 nan 8.380 nan 0.000 0.545 78 L N 0.247 121.444 121.223 -0.044 0.000 2.362 78 L HA 0.018 4.255 4.340 -0.172 0.000 0.219 78 L C 0.621 177.666 176.870 0.292 0.000 1.134 78 L CA 0.881 55.711 54.840 -0.016 0.000 0.807 78 L CB 0.146 41.889 42.059 -0.528 0.000 0.927 78 L HN 0.357 nan 8.230 nan 0.000 0.447 79 D N -0.953 119.564 120.400 0.194 0.000 2.349 79 D HA -0.033 4.504 4.640 -0.172 0.000 0.214 79 D C 0.303 176.686 176.300 0.137 0.000 1.063 79 D CA 0.565 54.700 54.000 0.225 0.000 0.847 79 D CB 0.551 41.447 40.800 0.159 0.000 0.933 79 D HN 0.193 nan 8.370 nan 0.000 0.513 80 D N -0.088 120.373 120.400 0.102 0.000 2.785 80 D HA 0.165 4.702 4.640 -0.172 0.000 0.324 80 D C 1.526 177.844 176.300 0.030 0.000 1.523 80 D CA -0.171 53.860 54.000 0.052 0.000 0.789 80 D CB 0.086 40.897 40.800 0.019 0.000 1.171 80 D HN -0.057 nan 8.370 nan 0.000 0.447 81 I N 0.631 121.248 120.570 0.078 0.000 2.286 81 I HA -0.278 3.789 4.170 -0.172 0.000 0.248 81 I C 2.448 178.615 176.117 0.084 0.000 1.115 81 I CA 1.189 62.536 61.300 0.078 0.000 1.392 81 I CB -0.090 38.004 38.000 0.157 0.000 1.065 81 I HN 0.173 nan 8.210 nan 0.000 0.418 82 K N 0.833 121.276 120.400 0.073 0.000 2.063 82 K HA -0.192 4.025 4.320 -0.172 0.000 0.208 82 K C 1.686 178.315 176.600 0.048 0.000 1.048 82 K CA 1.870 58.198 56.287 0.067 0.000 0.928 82 K CB -0.416 32.110 32.500 0.042 0.000 0.713 82 K HN 0.263 nan 8.250 nan 0.000 0.442 83 N N 0.272 118.979 118.700 0.011 0.000 2.354 83 N HA -0.049 4.588 4.740 -0.172 0.000 0.179 83 N C 1.457 176.931 175.510 -0.060 0.000 1.021 83 N CA 1.398 54.442 53.050 -0.010 0.000 0.887 83 N CB -0.185 38.296 38.487 -0.011 0.000 0.974 83 N HN 0.330 nan 8.380 nan 0.000 0.437 84 T N -0.096 114.374 114.554 -0.139 0.000 2.788 84 T HA -0.099 4.148 4.350 -0.172 0.000 0.268 84 T C 1.174 175.627 174.700 -0.412 0.000 1.044 84 T CA 1.125 63.028 62.100 -0.328 0.000 1.139 84 T CB -0.197 68.351 68.868 -0.532 0.000 0.867 84 T HN 0.381 nan 8.240 nan 0.000 0.454 85 Y N 0.039 120.321 120.300 -0.031 0.000 2.485 85 Y HA 0.283 4.833 4.550 -0.000 0.000 0.260 85 Y C 1.971 177.858 175.900 -0.021 0.000 1.173 85 Y CA -0.609 57.464 58.100 -0.045 0.000 1.252 85 Y CB 0.097 38.494 38.460 -0.105 0.000 1.123 85 Y HN -0.044 nan 8.280 nan 0.000 0.524 86 V N -0.295 119.673 119.914 0.089 0.000 2.233 86 V HA -0.349 3.668 4.120 -0.172 0.000 0.247 86 V C 2.225 178.363 176.094 0.074 0.000 1.050 86 V CA 2.678 65.023 62.300 0.074 0.000 1.010 86 V CB -0.782 31.067 31.823 0.043 0.000 0.637 86 V HN 0.398 nan 8.190 nan 0.000 0.444 87 T N -0.030 114.559 114.554 0.057 0.000 2.720 87 T HA -0.174 4.073 4.350 -0.172 0.000 0.268 87 T C 1.866 176.616 174.700 0.084 0.000 1.037 87 T CA 1.628 63.759 62.100 0.052 0.000 1.144 87 T CB -0.325 68.565 68.868 0.036 0.000 0.864 87 T HN 0.263 nan 8.240 nan 0.000 0.444 88 L N 0.571 121.878 121.223 0.140 0.000 2.131 88 L HA -0.103 4.134 4.340 -0.172 0.000 0.210 88 L C 2.809 179.844 176.870 0.274 0.000 1.092 88 L CA 1.019 55.998 54.840 0.231 0.000 0.759 88 L CB -0.422 41.815 42.059 0.298 0.000 0.903 88 L HN 0.297 nan 8.230 nan 0.000 0.435 89 S N -0.635 115.161 115.700 0.160 0.000 2.355 89 S HA -0.143 4.224 4.470 -0.172 0.000 0.222 89 S C 1.968 176.599 174.600 0.053 0.000 1.031 89 S CA 1.230 59.519 58.200 0.149 0.000 0.993 89 S CB -0.090 63.190 63.200 0.134 0.000 0.859 89 S HN 0.188 nan 8.310 nan 0.000 0.453 90 V N 2.436 122.354 119.914 0.007 0.000 2.287 90 V HA -0.230 3.787 4.120 -0.172 0.000 0.248 90 V C 2.504 178.521 176.094 -0.130 0.000 1.053 90 V CA 2.379 64.628 62.300 -0.085 0.000 1.027 90 V CB -0.676 31.128 31.823 -0.031 0.000 0.646 90 V HN 0.597 nan 8.190 nan 0.000 0.447 91 M N -0.579 118.989 119.600 -0.053 0.000 2.065 91 M HA -0.250 4.127 4.480 -0.172 0.000 0.259 91 M C 2.259 178.447 176.300 -0.187 0.000 1.069 91 M CA 2.267 57.496 55.300 -0.118 0.000 1.110 91 M CB -0.394 32.153 32.600 -0.088 0.000 1.328 91 M HN 0.426 nan 8.290 nan 0.000 0.405 92 H N -0.973 118.062 119.070 -0.059 0.000 2.387 92 H HA -0.120 4.328 4.556 -0.180 0.000 0.299 92 H C 2.445 177.677 175.328 -0.160 0.000 1.090 92 H CA 2.032 58.085 56.048 0.009 0.000 1.332 92 H CB -0.208 29.760 29.762 0.342 0.000 1.386 92 H HN 0.419 nan 8.280 nan 0.000 0.516 93 S N 0.019 115.496 115.700 -0.373 0.000 2.345 93 S HA -0.124 4.243 4.470 -0.172 0.000 0.219 93 S C 1.846 176.114 174.600 -0.552 0.000 1.031 93 S CA 1.361 59.101 58.200 -0.767 0.000 0.984 93 S CB 0.054 62.423 63.200 -1.386 0.000 0.874 93 S HN 0.508 nan 8.310 nan 0.000 0.451 94 E N -0.115 119.780 120.200 -0.509 0.000 2.276 94 E HA 0.091 4.338 4.350 -0.172 0.000 0.193 94 E C 2.010 178.203 176.600 -0.678 0.000 0.983 94 E CA 0.320 56.439 56.400 -0.468 0.000 0.861 94 E CB 0.109 29.659 29.700 -0.250 0.000 0.817 94 E HN 0.433 nan 8.360 nan 0.000 0.485 95 K N 0.628 120.671 120.400 -0.595 0.000 2.190 95 K HA 0.084 4.301 4.320 -0.172 0.000 0.202 95 K C 1.785 178.009 176.600 -0.627 0.000 1.045 95 K CA 0.350 56.347 56.287 -0.483 0.000 0.976 95 K CB 0.390 32.738 32.500 -0.253 0.000 0.849 95 K HN 0.019 nan 8.250 nan 0.000 0.468 96 L N -0.440 120.435 121.223 -0.581 0.000 2.408 96 L HA 0.244 4.481 4.340 -0.172 0.000 0.215 96 L C -0.100 176.707 176.870 -0.106 0.000 1.081 96 L CA -0.063 54.603 54.840 -0.290 0.000 0.840 96 L CB 0.153 42.065 42.059 -0.244 0.000 1.002 96 L HN 0.122 nan 8.230 nan 0.000 0.468 97 F N -0.621 119.366 119.950 0.062 0.000 3.071 97 F HA -0.190 4.238 4.527 -0.165 0.000 0.295 97 F C 0.018 175.952 175.800 0.223 0.000 0.919 97 F CA -0.447 57.626 58.000 0.122 0.000 1.050 97 F CB -1.989 37.067 39.000 0.094 0.000 1.040 97 F HN -0.198 nan 8.300 nan 0.000 0.692 98 V N 0.675 120.703 119.914 0.190 0.000 2.432 98 V HA 0.117 4.135 4.120 -0.172 0.000 0.271 98 V C 0.614 176.742 176.094 0.055 0.000 1.046 98 V CA -0.560 61.717 62.300 -0.039 0.000 0.945 98 V CB 1.342 33.002 31.823 -0.270 0.000 0.992 98 V HN 0.204 nan 8.190 nan 0.000 0.471 99 D N 8.612 129.032 120.400 0.032 0.000 2.451 99 D HA 0.041 4.578 4.640 -0.172 0.000 0.254 99 D C -1.144 174.924 176.300 -0.387 0.000 1.204 99 D CA -1.578 52.372 54.000 -0.082 0.000 0.896 99 D CB 1.658 42.448 40.800 -0.016 0.000 1.136 99 D HN 0.287 nan 8.370 nan 0.000 0.499 100 P HA -0.099 nan 4.420 nan 0.000 0.230 100 P C 0.831 177.879 177.300 -0.420 0.000 1.158 100 P CA 0.480 63.119 63.100 -0.769 0.000 0.769 100 P CB 0.370 31.637 31.700 -0.722 0.000 0.807 101 D N 0.205 120.450 120.400 -0.258 0.000 2.265 101 D HA -0.148 4.389 4.640 -0.172 0.000 0.208 101 D C 1.621 177.874 176.300 -0.079 0.000 0.977 101 D CA 0.902 54.830 54.000 -0.119 0.000 0.871 101 D CB -0.416 40.339 40.800 -0.076 0.000 0.925 101 D HN -0.054 nan 8.370 nan 0.000 0.485 102 N N -0.480 118.120 118.700 -0.167 0.000 2.453 102 N HA -0.111 4.526 4.740 -0.172 0.000 0.183 102 N C 1.187 176.638 175.510 -0.097 0.000 1.041 102 N CA 0.425 53.427 53.050 -0.081 0.000 0.900 102 N CB -0.206 38.236 38.487 -0.075 0.000 0.961 102 N HN 0.297 nan 8.380 nan 0.000 0.443 103 F N 1.554 121.475 119.950 -0.050 0.000 2.146 103 F HA -0.000 4.440 4.527 -0.145 0.000 0.298 103 F C 2.527 178.277 175.800 -0.082 0.000 1.096 103 F CA 0.561 58.501 58.000 -0.100 0.000 1.275 103 F CB -0.729 38.166 39.000 -0.175 0.000 1.008 103 F HN 0.013 nan 8.300 nan 0.000 0.480 104 R N 0.892 121.459 120.500 0.112 0.000 2.080 104 R HA -0.176 4.061 4.340 -0.172 0.000 0.236 104 R C 2.171 178.503 176.300 0.053 0.000 1.137 104 R CA 1.687 57.818 56.100 0.051 0.000 0.943 104 R CB -0.663 29.656 30.300 0.031 0.000 0.846 104 R HN 0.297 nan 8.270 nan 0.000 0.431 105 L N 0.775 122.039 121.223 0.067 0.000 2.079 105 L HA -0.210 4.027 4.340 -0.172 0.000 0.210 105 L C 2.539 179.437 176.870 0.047 0.000 1.081 105 L CA 0.702 55.582 54.840 0.068 0.000 0.752 105 L CB -0.511 41.607 42.059 0.100 0.000 0.896 105 L HN 0.290 nan 8.230 nan 0.000 0.433 106 L N 0.167 121.426 121.223 0.059 0.000 2.027 106 L HA -0.099 4.138 4.340 -0.172 0.000 0.206 106 L C 2.677 179.579 176.870 0.053 0.000 1.074 106 L CA 1.966 56.842 54.840 0.060 0.000 0.745 106 L CB -0.847 41.272 42.059 0.100 0.000 0.898 106 L HN 0.135 nan 8.230 nan 0.000 0.433 107 A N -0.509 122.335 122.820 0.039 0.000 1.892 107 A HA -0.277 3.940 4.320 -0.172 0.000 0.218 107 A C 2.013 179.616 177.584 0.031 0.000 1.188 107 A CA 2.162 54.200 52.037 0.003 0.000 0.631 107 A CB -1.008 17.961 19.000 -0.052 0.000 0.822 107 A HN 0.573 nan 8.150 nan 0.000 0.447 108 D N -0.639 119.786 120.400 0.040 0.000 2.144 108 D HA -0.118 4.419 4.640 -0.172 0.000 0.199 108 D C 2.000 178.338 176.300 0.063 0.000 0.984 108 D CA 1.370 55.406 54.000 0.059 0.000 0.834 108 D CB -0.627 40.206 40.800 0.055 0.000 0.955 108 D HN 0.467 nan 8.370 nan 0.000 0.465 109 C N 0.426 119.754 119.300 0.046 0.000 2.440 109 C HA -0.009 4.348 4.460 -0.172 0.000 0.278 109 C C 2.845 177.867 174.990 0.053 0.000 1.295 109 C CA -0.161 58.877 59.018 0.033 0.000 1.738 109 C CB -0.881 26.864 27.740 0.009 0.000 1.987 109 C HN 0.327 nan 8.230 nan 0.000 0.492 110 I N 0.706 121.329 120.570 0.089 0.000 2.179 110 I HA -0.221 3.846 4.170 -0.172 0.000 0.242 110 I C 2.577 178.816 176.117 0.202 0.000 1.088 110 I CA 1.744 63.136 61.300 0.153 0.000 1.357 110 I CB -0.908 37.222 38.000 0.217 0.000 1.051 110 I HN 0.301 nan 8.210 nan 0.000 0.409 111 T N 0.642 115.338 114.554 0.237 0.000 2.624 111 T HA -0.197 4.050 4.350 -0.172 0.000 0.268 111 T C 1.994 176.721 174.700 0.044 0.000 1.041 111 T CA 1.745 63.995 62.100 0.251 0.000 1.159 111 T CB -0.454 68.582 68.868 0.279 0.000 0.863 111 T HN 0.111 nan 8.240 nan 0.000 0.434 112 V N 0.806 120.749 119.914 0.048 0.000 2.343 112 V HA -0.215 3.802 4.120 -0.172 0.000 0.247 112 V C 2.820 178.882 176.094 -0.053 0.000 1.051 112 V CA 1.589 63.892 62.300 0.005 0.000 1.036 112 V CB -0.743 31.092 31.823 0.020 0.000 0.654 112 V HN 0.641 nan 8.190 nan 0.000 0.451 113 C N -0.989 118.283 119.300 -0.046 0.000 2.457 113 C HA -0.049 4.308 4.460 -0.172 0.000 0.278 113 C C 2.721 177.621 174.990 -0.150 0.000 1.309 113 C CA 0.420 59.392 59.018 -0.076 0.000 1.735 113 C CB -0.765 26.946 27.740 -0.049 0.000 1.992 113 C HN 0.433 nan 8.230 nan 0.000 0.493 114 V N 1.573 121.357 119.914 -0.216 0.000 2.358 114 V HA -0.198 3.819 4.120 -0.172 0.000 0.246 114 V C 2.766 178.526 176.094 -0.557 0.000 1.047 114 V CA 2.214 64.268 62.300 -0.410 0.000 1.035 114 V CB -1.248 30.242 31.823 -0.555 0.000 0.658 114 V HN 0.578 nan 8.190 nan 0.000 0.452 115 A N 0.084 122.527 122.820 -0.628 0.000 1.908 115 A HA -0.177 4.040 4.320 -0.172 0.000 0.218 115 A C 2.432 179.922 177.584 -0.155 0.000 1.181 115 A CA 2.283 54.077 52.037 -0.404 0.000 0.627 115 A CB -0.850 18.065 19.000 -0.142 0.000 0.818 115 A HN 0.583 nan 8.150 nan 0.000 0.445 116 A N -0.417 122.327 122.820 -0.126 0.000 1.902 116 A HA -0.158 4.059 4.320 -0.172 0.000 0.217 116 A C 2.089 179.624 177.584 -0.081 0.000 1.181 116 A CA 2.393 54.386 52.037 -0.074 0.000 0.623 116 A CB -0.382 18.582 19.000 -0.060 0.000 0.818 116 A HN 0.462 nan 8.150 nan 0.000 0.443 117 K N -0.086 120.243 120.400 -0.119 0.000 2.062 117 K HA 0.084 4.301 4.320 -0.172 0.000 0.205 117 K C 1.659 178.203 176.600 -0.092 0.000 1.051 117 K CA 1.385 57.607 56.287 -0.108 0.000 0.941 117 K CB -0.404 32.016 32.500 -0.134 0.000 0.719 117 K HN 0.454 nan 8.250 nan 0.000 0.440 118 L N -0.731 120.426 121.223 -0.109 0.000 2.307 118 L HA 0.231 4.468 4.340 -0.172 0.000 0.211 118 L C 0.970 177.842 176.870 0.002 0.000 1.099 118 L CA 0.168 54.976 54.840 -0.053 0.000 0.816 118 L CB -0.602 41.429 42.059 -0.046 0.000 0.952 118 L HN 0.474 nan 8.230 nan 0.000 0.455 119 G N 0.538 109.344 108.800 0.010 0.000 2.829 119 G HA2 -0.194 3.663 3.960 -0.172 0.000 0.628 119 G HA3 -0.194 3.663 3.960 -0.172 0.000 0.628 119 G C -2.195 172.770 174.900 0.108 0.000 1.412 119 G CA -0.257 44.870 45.100 0.045 0.000 0.864 119 G HN 0.063 nan 8.290 nan 0.000 0.544 120 P HA 0.142 nan 4.420 nan 0.000 0.231 120 P C 1.596 178.939 177.300 0.071 0.000 1.168 120 P CA 1.921 65.085 63.100 0.106 0.000 0.779 120 P CB 0.188 31.931 31.700 0.071 0.000 0.844 121 A N -0.054 122.799 122.820 0.054 0.000 1.911 121 A HA 0.034 4.251 4.320 -0.172 0.000 0.212 121 A C 2.302 179.906 177.584 0.034 0.000 1.189 121 A CA 1.016 53.072 52.037 0.032 0.000 0.639 121 A CB -1.214 17.799 19.000 0.022 0.000 0.839 121 A HN 0.009 nan 8.150 nan 0.000 0.449 122 V N -1.583 118.364 119.914 0.055 0.000 2.346 122 V HA -0.050 3.967 4.120 -0.172 0.000 0.244 122 V C 1.312 177.467 176.094 0.102 0.000 1.037 122 V CA 1.135 63.470 62.300 0.058 0.000 1.029 122 V CB -0.631 31.222 31.823 0.051 0.000 0.663 122 V HN 0.533 nan 8.190 nan 0.000 0.454 123 F N 2.726 122.660 119.950 -0.027 0.000 2.640 123 F HA 0.342 4.764 4.527 -0.174 0.000 0.354 123 F C 1.128 176.930 175.800 0.004 0.000 1.213 123 F CA -1.093 56.894 58.000 -0.023 0.000 1.314 123 F CB -0.559 38.423 39.000 -0.030 0.000 1.679 123 F HN 0.147 nan 8.300 nan 0.000 0.622 124 S N 1.584 117.189 115.700 -0.158 0.000 2.617 124 S HA 0.459 4.826 4.470 -0.172 0.000 0.259 124 S C 1.602 176.049 174.600 -0.256 0.000 1.301 124 S CA -0.325 57.789 58.200 -0.143 0.000 0.984 124 S CB 1.120 64.270 63.200 -0.084 0.000 0.954 124 S HN 0.577 nan 8.310 nan 0.000 0.572 125 A N 0.722 123.455 122.820 -0.146 0.000 1.917 125 A HA -0.143 4.074 4.320 -0.172 0.000 0.219 125 A C 1.768 179.271 177.584 -0.134 0.000 1.182 125 A CA 1.943 53.903 52.037 -0.129 0.000 0.633 125 A CB -1.172 17.794 19.000 -0.057 0.000 0.819 125 A HN 0.860 nan 8.150 nan 0.000 0.448 126 D N -0.976 119.363 120.400 -0.103 0.000 2.183 126 D HA -0.055 4.482 4.640 -0.172 0.000 0.203 126 D C 1.997 178.246 176.300 -0.085 0.000 0.969 126 D CA 1.632 55.593 54.000 -0.065 0.000 0.842 126 D CB -0.540 40.239 40.800 -0.034 0.000 0.957 126 D HN 0.405 nan 8.370 nan 0.000 0.484 127 T N 0.566 115.018 114.554 -0.170 0.000 2.737 127 T HA -0.171 4.076 4.350 -0.172 0.000 0.265 127 T C 1.861 176.402 174.700 -0.264 0.000 1.038 127 T CA 1.052 63.037 62.100 -0.192 0.000 1.144 127 T CB -0.142 68.580 68.868 -0.242 0.000 0.866 127 T HN 0.200 nan 8.240 nan 0.000 0.434 128 Q N 0.471 119.913 119.800 -0.598 0.000 2.124 128 Q HA -0.176 4.061 4.340 -0.172 0.000 0.202 128 Q C 2.393 178.399 176.000 0.011 0.000 0.977 128 Q CA 1.235 56.775 55.803 -0.438 0.000 0.850 128 Q CB -0.042 28.403 28.738 -0.489 0.000 0.901 128 Q HN 0.410 nan 8.270 nan 0.000 0.429 129 E N 0.140 120.332 120.200 -0.014 0.000 2.051 129 E HA -0.190 4.057 4.350 -0.172 0.000 0.192 129 E C 1.707 178.395 176.600 0.145 0.000 0.991 129 E CA 1.324 57.761 56.400 0.062 0.000 0.799 129 E CB -0.121 29.599 29.700 0.034 0.000 0.748 129 E HN 0.442 nan 8.360 nan 0.000 0.449 130 A N 0.543 123.462 122.820 0.164 0.000 1.898 130 A HA -0.145 4.072 4.320 -0.172 0.000 0.216 130 A C 2.095 179.906 177.584 0.378 0.000 1.181 130 A CA 1.170 53.364 52.037 0.262 0.000 0.620 130 A CB -0.921 18.190 19.000 0.185 0.000 0.819 130 A HN 0.367 nan 8.150 nan 0.000 0.442 131 F N 0.726 120.790 119.950 0.189 0.000 2.126 131 F HA -0.191 4.233 4.527 -0.171 0.000 0.299 131 F C 2.421 178.425 175.800 0.341 0.000 1.096 131 F CA 2.060 60.235 58.000 0.292 0.000 1.255 131 F CB -0.515 38.715 39.000 0.383 0.000 0.997 131 F HN 0.358 nan 8.300 nan 0.000 0.479 132 Q N 0.869 120.824 119.800 0.258 0.000 2.079 132 Q HA -0.206 4.031 4.340 -0.172 0.000 0.200 132 Q C 2.305 178.363 176.000 0.097 0.000 0.974 132 Q CA 2.136 58.006 55.803 0.112 0.000 0.840 132 Q CB -0.487 28.323 28.738 0.120 0.000 0.898 132 Q HN 0.430 nan 8.270 nan 0.000 0.430 133 K N -0.937 119.573 120.400 0.184 0.000 2.063 133 K HA -0.178 4.039 4.320 -0.172 0.000 0.208 133 K C 1.957 178.733 176.600 0.294 0.000 1.048 133 K CA 1.413 57.810 56.287 0.184 0.000 0.928 133 K CB -0.428 32.206 32.500 0.223 0.000 0.713 133 K HN 0.313 nan 8.250 nan 0.000 0.442 134 F N 1.525 121.656 119.950 0.302 0.000 2.102 134 F HA -0.177 4.246 4.527 -0.174 0.000 0.298 134 F C 1.632 177.436 175.800 0.007 0.000 1.105 134 F CA 1.444 59.595 58.000 0.253 0.000 1.239 134 F CB -0.264 38.775 39.000 0.066 0.000 0.991 134 F HN -0.037 nan 8.300 nan 0.000 0.474 135 L N -0.009 121.071 121.223 -0.238 0.000 2.093 135 L HA -0.152 4.085 4.340 -0.172 0.000 0.208 135 L C 2.816 179.514 176.870 -0.287 0.000 1.085 135 L CA 1.081 55.673 54.840 -0.413 0.000 0.755 135 L CB -1.164 40.687 42.059 -0.347 0.000 0.904 135 L HN 0.280 nan 8.230 nan 0.000 0.435 136 A N -0.400 122.329 122.820 -0.152 0.000 1.933 136 A HA -0.136 4.081 4.320 -0.172 0.000 0.218 136 A C 2.310 179.811 177.584 -0.139 0.000 1.175 136 A CA 1.671 53.639 52.037 -0.114 0.000 0.628 136 A CB -0.708 18.254 19.000 -0.062 0.000 0.814 136 A HN 0.204 nan 8.150 nan 0.000 0.444 137 V N -0.570 119.264 119.914 -0.134 0.000 2.427 137 V HA -0.190 3.827 4.120 -0.172 0.000 0.248 137 V C 2.549 178.535 176.094 -0.179 0.000 1.051 137 V CA 1.775 64.011 62.300 -0.108 0.000 1.048 137 V CB -0.620 31.209 31.823 0.010 0.000 0.666 137 V HN 0.365 nan 8.190 nan 0.000 0.456 138 V N -0.291 119.411 119.914 -0.354 0.000 2.295 138 V HA -0.222 3.795 4.120 -0.172 0.000 0.246 138 V C 2.446 178.261 176.094 -0.465 0.000 1.049 138 V CA 1.948 63.964 62.300 -0.473 0.000 1.024 138 V CB -0.378 31.015 31.823 -0.716 0.000 0.648 138 V HN 0.396 nan 8.190 nan 0.000 0.447 139 V N -0.277 119.423 119.914 -0.356 0.000 2.332 139 V HA -0.272 3.745 4.120 -0.172 0.000 0.248 139 V C 2.706 178.680 176.094 -0.201 0.000 1.055 139 V CA 2.421 64.559 62.300 -0.268 0.000 1.038 139 V CB -0.673 31.073 31.823 -0.129 0.000 0.651 139 V HN 0.646 nan 8.190 nan 0.000 0.450 140 S N -0.134 115.476 115.700 -0.149 0.000 2.368 140 S HA -0.200 4.167 4.470 -0.172 0.000 0.225 140 S C 2.117 176.666 174.600 -0.085 0.000 1.030 140 S CA 1.735 59.881 58.200 -0.091 0.000 0.999 140 S CB -0.328 62.830 63.200 -0.071 0.000 0.844 140 S HN 0.617 nan 8.310 nan 0.000 0.459 141 A N 1.285 124.036 122.820 -0.115 0.000 1.902 141 A HA 0.096 4.313 4.320 -0.172 0.000 0.217 141 A C 2.230 179.755 177.584 -0.099 0.000 1.181 141 A CA 1.367 53.375 52.037 -0.048 0.000 0.623 141 A CB -0.794 18.239 19.000 0.055 0.000 0.818 141 A HN 0.580 nan 8.150 nan 0.000 0.443 142 L N -0.804 120.215 121.223 -0.340 0.000 2.131 142 L HA -0.114 4.123 4.340 -0.172 0.000 0.210 142 L C 2.570 179.367 176.870 -0.121 0.000 1.092 142 L CA 1.011 55.541 54.840 -0.517 0.000 0.759 142 L CB -0.413 40.837 42.059 -1.349 0.000 0.903 142 L HN 0.504 nan 8.230 nan 0.000 0.435 143 G N -1.213 107.572 108.800 -0.024 0.000 2.777 143 G HA2 -0.127 3.730 3.960 -0.172 0.000 0.211 143 G HA3 -0.127 3.730 3.960 -0.172 0.000 0.211 143 G C 1.662 176.694 174.900 0.220 0.000 1.149 143 G CA -0.198 44.955 45.100 0.087 0.000 0.785 143 G HN 0.195 nan 8.290 nan 0.000 0.536 144 R N -0.170 120.425 120.500 0.159 0.000 2.115 144 R HA -0.016 4.221 4.340 -0.172 0.000 0.230 144 R C 1.562 177.981 176.300 0.198 0.000 1.111 144 R CA 0.949 57.133 56.100 0.139 0.000 0.976 144 R CB 0.127 30.478 30.300 0.084 0.000 0.870 144 R HN 0.192 nan 8.270 nan 0.000 0.445 145 Q N -0.437 119.506 119.800 0.240 0.000 2.246 145 Q HA 0.041 4.278 4.340 -0.172 0.000 0.202 145 Q C -0.844 175.252 176.000 0.161 0.000 0.883 145 Q CA 0.118 56.040 55.803 0.198 0.000 0.952 145 Q CB 0.394 29.200 28.738 0.113 0.000 1.078 145 Q HN 0.252 nan 8.270 nan 0.000 0.493 146 Y N 2.634 122.981 120.300 0.078 0.000 2.436 146 Y HA 0.069 4.511 4.550 -0.180 0.000 0.336 146 Y C 1.139 177.080 175.900 0.069 0.000 1.049 146 Y CA -0.053 58.056 58.100 0.016 0.000 1.294 146 Y CB 0.241 38.732 38.460 0.053 0.000 1.179 146 Y HN 0.129 nan 8.280 nan 0.000 0.520 147 H N 0.000 119.150 119.070 0.134 0.000 2.539 147 H HA 0.000 4.450 4.556 -0.176 0.000 0.296 147 H CA 0.000 56.108 56.048 0.100 0.000 1.023 147 H CB 0.000 29.800 29.762 0.063 0.000 1.292 147 H HN 0.000 nan 8.280 nan 0.000 0.496