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 1brc_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQX DATA SEQUENCE VRLGEHNINV LEGNEQFVNA AKIIKHPNFD RKTLNNDIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL EGKGScQGDS GGPVVcNGEX XXXLQGIVSW DATA SEQUENCE GYXGcLPDNP DVYTKVcNYV DWIQDTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.134 176.117 0.028 0.000 1.063 16 I CA 0.000 61.312 61.300 0.019 0.000 1.566 16 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 17 V N 4.704 124.648 119.914 0.051 0.000 2.461 17 V HA 0.617 4.736 4.120 -0.000 0.000 0.275 17 V C 1.287 177.409 176.094 0.047 0.000 1.047 17 V CA 0.909 63.238 62.300 0.049 0.000 0.955 17 V CB 1.123 32.982 31.823 0.060 0.000 0.988 17 V HN 1.128 nan 8.190 nan 0.000 0.471 18 G N 3.615 112.436 108.800 0.035 0.000 2.137 18 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.237 18 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.237 18 G C 0.414 175.345 174.900 0.052 0.000 1.002 18 G CA 0.081 45.200 45.100 0.032 0.000 0.702 18 G HN 1.286 nan 8.290 nan 0.000 0.515 19 G N -0.866 107.960 108.800 0.043 0.000 2.795 19 G HA2 0.876 4.836 3.960 -0.000 0.000 0.267 19 G HA3 0.876 4.836 3.960 -0.000 0.000 0.267 19 G C -0.386 174.574 174.900 0.100 0.000 1.362 19 G CA -0.464 44.662 45.100 0.044 0.000 1.048 19 G HN 1.157 nan 8.290 nan 0.000 0.547 20 Y N -2.610 117.684 120.300 -0.009 0.000 2.570 20 Y HA 0.699 5.249 4.550 -0.000 0.000 0.345 20 Y C 0.085 175.973 175.900 -0.020 0.000 1.014 20 Y CA -1.486 56.608 58.100 -0.010 0.000 1.063 20 Y CB 0.545 39.002 38.460 -0.005 0.000 1.272 20 Y HN 0.413 nan 8.280 nan 0.000 0.477 21 T N 2.110 116.731 114.554 0.112 0.000 2.888 21 T HA 0.191 4.541 4.350 -0.000 0.000 0.301 21 T C -0.080 174.678 174.700 0.097 0.000 1.001 21 T CA -0.378 61.744 62.100 0.036 0.000 1.147 21 T CB -0.299 68.618 68.868 0.082 0.000 0.931 21 T HN 0.784 nan 8.240 nan 0.000 0.541 22 c N 3.751 122.342 118.600 -0.014 0.000 2.676 22 c HA 0.200 4.770 4.570 -0.000 0.000 0.416 22 c C 1.192 175.362 174.090 0.134 0.000 1.299 22 c CA -0.802 55.546 56.329 0.032 0.000 2.048 22 c CB -0.521 41.947 42.510 -0.069 0.000 2.713 22 c HN 0.841 nan 8.230 nan 0.000 0.624 23 Q N 2.401 122.253 119.800 0.088 0.000 2.330 23 Q HA 0.073 4.413 4.340 -0.000 0.000 0.279 23 Q C 0.429 176.359 176.000 -0.115 0.000 1.024 23 Q CA 0.257 56.065 55.803 0.009 0.000 0.900 23 Q CB 0.576 29.321 28.738 0.012 0.000 1.221 23 Q HN 0.836 nan 8.270 nan 0.000 0.396 24 E N 4.150 124.152 120.200 -0.331 0.000 2.414 24 E HA -0.128 4.222 4.350 -0.000 0.000 0.263 24 E C -0.520 175.926 176.600 -0.257 0.000 1.000 24 E CA -0.171 55.858 56.400 -0.619 0.000 0.914 24 E CB 0.240 29.474 29.700 -0.778 0.000 0.948 24 E HN 0.743 nan 8.360 nan 0.000 0.444 25 N N 1.852 120.443 118.700 -0.183 0.000 2.735 25 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 25 N C 0.246 175.712 175.510 -0.073 0.000 1.083 25 N CA 1.181 54.183 53.050 -0.080 0.000 0.703 25 N CB -1.386 37.066 38.487 -0.059 0.000 1.005 25 N HN 0.726 nan 8.380 nan 0.000 0.550 26 S N -2.375 113.276 115.700 -0.081 0.000 2.503 26 S HA 0.156 4.626 4.470 -0.000 0.000 0.215 26 S C 0.809 175.338 174.600 -0.119 0.000 1.003 26 S CA 0.054 58.217 58.200 -0.062 0.000 0.910 26 S CB 0.769 63.951 63.200 -0.030 0.000 0.790 26 S HN 0.074 nan 8.310 nan 0.000 0.514 27 V N 4.411 124.196 119.914 -0.214 0.000 2.260 27 V HA 0.328 4.448 4.120 -0.000 0.000 0.262 27 V C -1.648 174.100 176.094 -0.577 0.000 1.163 27 V CA -1.467 60.540 62.300 -0.488 0.000 1.194 27 V CB 0.711 32.256 31.823 -0.463 0.000 1.339 27 V HN 0.315 nan 8.190 nan 0.000 0.492 28 P HA -0.105 nan 4.420 nan 0.000 0.233 28 P C 0.898 178.142 177.300 -0.093 0.000 1.167 28 P CA 0.929 63.937 63.100 -0.153 0.000 0.770 28 P CB 0.080 31.768 31.700 -0.019 0.000 0.837 29 Y N -1.631 118.682 120.300 0.022 0.000 2.482 29 Y HA 0.399 4.949 4.550 -0.000 0.000 0.270 29 Y C 1.152 177.070 175.900 0.029 0.000 1.152 29 Y CA -1.138 56.977 58.100 0.025 0.000 1.292 29 Y CB -1.300 37.167 38.460 0.012 0.000 1.070 29 Y HN -0.167 nan 8.280 nan 0.000 0.528 30 Q N 2.879 122.568 119.800 -0.184 0.000 2.289 30 Q HA 0.379 4.719 4.340 -0.000 0.000 0.273 30 Q C -0.361 175.701 176.000 0.105 0.000 1.029 30 Q CA -0.274 55.501 55.803 -0.046 0.000 0.896 30 Q CB 1.052 29.667 28.738 -0.205 0.000 1.182 30 Q HN 0.370 nan 8.270 nan 0.000 0.385 31 V N 0.752 120.759 119.914 0.154 0.000 3.046 31 V HA 0.825 4.945 4.120 -0.000 0.000 0.316 31 V C -0.620 175.595 176.094 0.203 0.000 1.104 31 V CA -0.826 61.562 62.300 0.147 0.000 1.006 31 V CB 2.097 33.956 31.823 0.059 0.000 1.058 31 V HN 0.696 nan 8.190 nan 0.000 0.440 32 S N 2.222 117.949 115.700 0.045 0.000 2.456 32 S HA 0.683 5.153 4.470 -0.000 0.000 0.316 32 S C -0.655 173.825 174.600 -0.200 0.000 1.089 32 S CA -0.720 57.459 58.200 -0.035 0.000 1.101 32 S CB 0.351 63.362 63.200 -0.315 0.000 0.995 32 S HN 0.746 nan 8.310 nan 0.000 0.468 33 L N 4.987 125.991 121.223 -0.364 0.000 2.290 33 L HA 0.501 4.841 4.340 -0.000 0.000 0.284 33 L C 0.396 176.880 176.870 -0.645 0.000 1.078 33 L CA -0.539 53.986 54.840 -0.525 0.000 0.815 33 L CB 0.969 42.579 42.059 -0.748 0.000 1.162 33 L HN 0.721 nan 8.230 nan 0.000 0.435 38 G N 0.932 109.700 108.800 -0.052 0.000 3.033 38 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.196 38 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.196 38 G C -0.445 174.550 174.900 0.158 0.000 1.078 38 G CA 0.259 45.391 45.100 0.054 0.000 0.805 38 G HN 1.071 nan 8.290 nan 0.000 0.472 39 Y N -0.301 120.025 120.300 0.043 0.000 2.609 39 Y HA 0.828 5.378 4.550 -0.000 0.000 0.342 39 Y C -0.215 175.742 175.900 0.096 0.000 1.058 39 Y CA -1.542 56.589 58.100 0.051 0.000 1.055 39 Y CB 0.401 38.895 38.460 0.056 0.000 1.292 39 Y HN 0.383 nan 8.280 nan 0.000 0.476 40 H N 1.958 121.079 119.070 0.086 0.000 2.929 40 H HA 0.225 4.781 4.556 -0.000 0.000 0.317 40 H C -0.207 175.179 175.328 0.097 0.000 1.031 40 H CA 0.211 56.222 56.048 -0.061 0.000 1.466 40 H CB 0.480 30.157 29.762 -0.142 0.000 1.482 40 H HN 0.694 nan 8.280 nan 0.000 0.561 41 F N 1.069 120.680 119.950 -0.564 0.000 2.831 41 F HA 0.440 4.967 4.527 -0.000 0.000 0.334 41 F C -0.549 175.017 175.800 -0.389 0.000 1.071 41 F CA -0.732 57.052 58.000 -0.360 0.000 1.172 41 F CB -0.032 38.779 39.000 -0.314 0.000 1.054 41 F HN 0.459 nan 8.300 nan 0.000 0.572 42 c N 0.452 118.422 118.600 -1.050 0.000 3.311 42 c HA 0.785 5.355 4.570 -0.000 0.000 0.325 42 c C 0.691 174.529 174.090 -0.420 0.000 1.352 42 c CA -0.525 55.478 56.329 -0.544 0.000 1.308 42 c CB 1.177 43.433 42.510 -0.423 0.000 1.619 42 c HN 0.685 nan 8.230 nan 0.000 0.469 43 G N -0.284 108.470 108.800 -0.078 0.000 2.642 43 G HA2 0.842 4.802 3.960 -0.000 0.000 0.291 43 G HA3 0.842 4.802 3.960 -0.000 0.000 0.291 43 G C -0.255 174.633 174.900 -0.021 0.000 1.345 43 G CA 0.153 45.297 45.100 0.072 0.000 1.043 43 G HN 1.467 nan 8.290 nan 0.000 0.528 44 G N -2.042 106.778 108.800 0.034 0.000 2.495 44 G HA2 0.531 4.491 3.960 -0.000 0.000 0.294 44 G HA3 0.531 4.491 3.960 -0.000 0.000 0.294 44 G C -1.419 173.525 174.900 0.074 0.000 1.397 44 G CA -0.245 44.868 45.100 0.022 0.000 0.790 44 G HN 0.979 nan 8.290 nan 0.000 0.486 45 S N -0.665 115.083 115.700 0.080 0.000 2.557 45 S HA 0.545 5.015 4.470 -0.000 0.000 0.291 45 S C -0.929 173.740 174.600 0.115 0.000 1.116 45 S CA -0.511 57.769 58.200 0.132 0.000 0.992 45 S CB 1.828 65.085 63.200 0.094 0.000 1.028 45 S HN 0.740 nan 8.310 nan 0.000 0.484 46 L N 4.309 125.621 121.223 0.148 0.000 2.361 46 L HA 0.452 4.792 4.340 -0.000 0.000 0.278 46 L C 0.539 177.465 176.870 0.094 0.000 1.113 46 L CA 0.228 55.142 54.840 0.123 0.000 0.849 46 L CB 0.171 42.308 42.059 0.130 0.000 1.155 46 L HN 0.827 nan 8.230 nan 0.000 0.452 47 I N 1.555 122.176 120.570 0.085 0.000 4.181 47 I HA 0.364 4.534 4.170 -0.000 0.000 0.331 47 I C 0.135 176.285 176.117 0.054 0.000 1.312 47 I CA -0.242 61.084 61.300 0.044 0.000 1.146 47 I CB -0.219 37.794 38.000 0.022 0.000 1.074 47 I HN 0.692 nan 8.210 nan 0.000 0.402 48 N N -0.446 118.314 118.700 0.099 0.000 3.185 48 N HA 0.076 4.815 4.740 -0.000 0.000 0.238 48 N C -0.976 174.606 175.510 0.120 0.000 1.451 48 N CA -0.426 52.683 53.050 0.099 0.000 0.888 48 N CB 0.836 39.381 38.487 0.097 0.000 1.413 48 N HN -0.226 nan 8.380 nan 0.000 0.511 49 D N -0.223 120.235 120.400 0.095 0.000 2.315 49 D HA -0.242 4.398 4.640 -0.000 0.000 0.198 49 D C 0.960 177.298 176.300 0.064 0.000 1.010 49 D CA 2.007 56.052 54.000 0.075 0.000 0.911 49 D CB 0.122 40.959 40.800 0.061 0.000 0.897 49 D HN 0.585 nan 8.370 nan 0.000 0.455 50 Q N -2.252 117.607 119.800 0.099 0.000 2.113 50 Q HA 0.161 4.501 4.340 -0.000 0.000 0.225 50 Q C -1.025 174.898 176.000 -0.128 0.000 0.786 50 Q CA -0.343 55.443 55.803 -0.029 0.000 0.989 50 Q CB 0.687 29.378 28.738 -0.079 0.000 1.174 50 Q HN 0.163 nan 8.270 nan 0.000 0.470 51 W N -0.061 121.234 121.300 -0.008 0.000 2.736 51 W HA 0.602 5.262 4.660 -0.000 0.000 0.335 51 W C -0.815 175.701 176.519 -0.005 0.000 1.059 51 W CA -0.625 56.712 57.345 -0.013 0.000 1.226 51 W CB 1.564 31.007 29.460 -0.029 0.000 1.416 51 W HN -0.305 nan 8.180 nan 0.000 0.505 52 V N 3.578 123.621 119.914 0.215 0.000 2.555 52 V HA 0.537 4.657 4.120 -0.000 0.000 0.302 52 V C -0.741 175.437 176.094 0.139 0.000 1.038 52 V CA -1.155 61.223 62.300 0.131 0.000 0.887 52 V CB 1.825 33.683 31.823 0.059 0.000 0.991 52 V HN 0.335 nan 8.190 nan 0.000 0.434 53 V N 4.383 124.356 119.914 0.099 0.000 2.547 53 V HA 0.881 5.001 4.120 -0.000 0.000 0.299 53 V C -0.004 176.111 176.094 0.035 0.000 1.040 53 V CA 0.507 62.855 62.300 0.081 0.000 0.913 53 V CB 2.017 33.878 31.823 0.064 0.000 0.992 53 V HN 1.042 nan 8.190 nan 0.000 0.449 54 S N 3.832 119.540 115.700 0.013 0.000 2.843 54 S HA 0.849 5.319 4.470 -0.000 0.000 0.301 54 S C -0.669 173.876 174.600 -0.091 0.000 1.206 54 S CA 0.015 58.190 58.200 -0.042 0.000 0.875 54 S CB 1.429 64.598 63.200 -0.053 0.000 1.248 54 S HN 1.490 nan 8.310 nan 0.000 0.555 55 A N 0.547 123.266 122.820 -0.168 0.000 2.304 55 A HA 0.764 5.084 4.320 -0.000 0.000 0.301 55 A C 1.109 178.500 177.584 -0.322 0.000 1.132 55 A CA 0.187 52.058 52.037 -0.276 0.000 0.819 55 A CB 0.489 19.215 19.000 -0.456 0.000 1.094 55 A HN 1.360 nan 8.150 nan 0.000 0.492 56 A N 0.856 123.408 122.820 -0.447 0.000 2.015 56 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 56 A C 1.630 178.972 177.584 -0.404 0.000 1.163 56 A CA 1.532 53.239 52.037 -0.551 0.000 0.646 56 A CB -0.934 17.336 19.000 -1.218 0.000 0.806 56 A HN 1.040 nan 8.150 nan 0.000 0.448 57 H N -2.520 116.375 119.070 -0.292 0.000 2.563 57 H HA 0.035 4.591 4.556 -0.000 0.000 0.272 57 H C 0.826 176.215 175.328 0.103 0.000 1.005 57 H CA 0.985 57.046 56.048 0.021 0.000 1.171 57 H CB -0.538 29.306 29.762 0.138 0.000 1.351 57 H HN 0.379 nan 8.280 nan 0.000 0.602 58 c N 1.305 119.899 118.600 -0.010 0.000 2.693 58 c HA 0.107 4.677 4.570 -0.000 0.000 0.286 58 c C 0.558 174.775 174.090 0.211 0.000 1.277 58 c CA -0.785 55.634 56.329 0.149 0.000 1.705 58 c CB -2.314 40.209 42.510 0.022 0.000 1.879 58 c HN 0.555 nan 8.230 nan 0.000 0.607 59 Y N 3.157 123.491 120.300 0.057 0.000 2.620 59 Y HA 0.305 4.855 4.550 -0.000 0.000 0.330 59 Y C 0.396 176.300 175.900 0.006 0.000 1.186 59 Y CA 0.941 59.066 58.100 0.042 0.000 1.467 59 Y CB 0.119 38.599 38.460 0.033 0.000 1.262 59 Y HN 0.276 nan 8.280 nan 0.000 0.550 60 K N 2.831 122.733 120.400 -0.830 0.000 2.522 60 K HA 0.324 4.644 4.320 -0.000 0.000 0.275 60 K C 0.194 176.244 176.600 -0.916 0.000 1.006 60 K CA -0.742 55.077 56.287 -0.780 0.000 0.890 60 K CB 2.115 34.303 32.500 -0.520 0.000 1.475 60 K HN 0.500 nan 8.250 nan 0.000 0.441 61 S N 0.405 115.792 115.700 -0.522 0.000 2.470 61 S HA 0.081 4.551 4.470 -0.000 0.000 0.222 61 S C 0.129 174.628 174.600 -0.168 0.000 1.024 61 S CA 0.591 58.618 58.200 -0.288 0.000 0.931 61 S CB 0.100 63.234 63.200 -0.110 0.000 0.791 61 S HN 0.279 nan 8.310 nan 0.000 0.513 62 R N 0.941 121.343 120.500 -0.163 0.000 2.288 62 R HA 0.584 4.924 4.340 -0.000 0.000 0.326 62 R C -1.086 175.154 176.300 -0.100 0.000 0.959 62 R CA 0.133 56.169 56.100 -0.106 0.000 0.834 62 R CB 0.865 31.114 30.300 -0.085 0.000 1.157 62 R HN 0.177 nan 8.270 nan 0.000 0.470 63 I N 1.487 122.016 120.570 -0.068 0.000 2.545 63 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 63 I C -0.171 175.916 176.117 -0.051 0.000 1.040 63 I CA -0.778 60.509 61.300 -0.022 0.000 1.068 63 I CB 2.196 40.197 38.000 0.002 0.000 1.251 63 I HN 0.472 nan 8.210 nan 0.000 0.424 67 R N 4.047 124.404 120.500 -0.238 0.000 2.310 67 R HA 0.806 5.146 4.340 -0.000 0.000 0.324 67 R C -1.346 174.910 176.300 -0.074 0.000 0.955 67 R CA -0.629 55.309 56.100 -0.270 0.000 0.830 67 R CB 1.824 31.805 30.300 -0.532 0.000 1.154 67 R HN 0.525 nan 8.270 nan 0.000 0.458 68 L N 0.651 121.890 121.223 0.027 0.000 2.334 68 L HA 0.553 4.893 4.340 -0.000 0.000 0.272 68 L C 1.260 178.194 176.870 0.107 0.000 1.020 68 L CA -0.132 54.752 54.840 0.073 0.000 0.812 68 L CB 1.779 43.881 42.059 0.071 0.000 1.264 68 L HN 0.862 nan 8.230 nan 0.000 0.439 69 G N -0.260 108.605 108.800 0.108 0.000 2.153 69 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.252 69 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.252 69 G C 0.169 175.158 174.900 0.148 0.000 0.994 69 G CA -0.311 44.855 45.100 0.110 0.000 0.698 69 G HN 0.521 nan 8.290 nan 0.000 0.521 70 E N -0.898 119.412 120.200 0.184 0.000 2.354 70 E HA 0.447 4.797 4.350 -0.000 0.000 0.269 70 E C 0.828 177.660 176.600 0.387 0.000 1.036 70 E CA -0.172 56.355 56.400 0.213 0.000 0.876 70 E CB 1.400 31.125 29.700 0.041 0.000 1.009 70 E HN 0.521 nan 8.360 nan 0.000 0.416 71 H N 2.608 121.821 119.070 0.238 0.000 2.067 71 H HA 0.149 4.705 4.556 -0.000 0.000 0.220 71 H C -0.026 175.490 175.328 0.313 0.000 0.883 71 H CA 0.251 56.449 56.048 0.250 0.000 1.042 71 H CB 0.518 30.348 29.762 0.113 0.000 1.305 71 H HN 0.460 nan 8.280 nan 0.000 0.430 72 N N 0.503 119.282 118.700 0.132 0.000 2.439 72 N HA 0.120 4.860 4.740 -0.000 0.000 0.249 72 N C 0.258 175.757 175.510 -0.019 0.000 1.003 72 N CA -0.144 52.933 53.050 0.045 0.000 0.942 72 N CB 0.651 39.174 38.487 0.060 0.000 1.115 72 N HN 0.272 nan 8.380 nan 0.000 0.505 73 I N 3.554 124.027 120.570 -0.162 0.000 3.176 73 I HA -0.011 4.159 4.170 -0.000 0.000 0.275 73 I C 0.491 176.495 176.117 -0.188 0.000 1.298 73 I CA 0.685 61.761 61.300 -0.375 0.000 1.445 73 I CB -0.110 37.352 38.000 -0.896 0.000 1.075 73 I HN 0.638 nan 8.210 nan 0.000 0.482 74 N N -1.013 117.635 118.700 -0.086 0.000 2.159 74 N HA 0.232 4.972 4.740 -0.000 0.000 0.217 74 N C -0.671 174.839 175.510 -0.001 0.000 1.223 74 N CA 0.186 53.214 53.050 -0.037 0.000 0.896 74 N CB 1.503 39.973 38.487 -0.029 0.000 1.064 74 N HN -0.007 nan 8.380 nan 0.000 0.518 75 V N 1.908 121.829 119.914 0.011 0.000 2.588 75 V HA 0.306 4.426 4.120 -0.000 0.000 0.304 75 V C -0.350 175.767 176.094 0.039 0.000 1.042 75 V CA -1.017 61.298 62.300 0.026 0.000 0.877 75 V CB 2.645 34.487 31.823 0.032 0.000 0.996 75 V HN 0.008 nan 8.190 nan 0.000 0.425 76 L N 4.492 125.734 121.223 0.033 0.000 2.456 76 L HA 0.264 4.604 4.340 -0.000 0.000 0.277 76 L C 1.040 177.924 176.870 0.022 0.000 1.124 76 L CA 0.934 55.789 54.840 0.026 0.000 0.880 76 L CB 0.313 42.366 42.059 -0.011 0.000 1.192 76 L HN 0.745 nan 8.230 nan 0.000 0.463 77 E N 3.490 123.713 120.200 0.038 0.000 2.447 77 E HA 0.227 4.577 4.350 -0.000 0.000 0.195 77 E C 1.411 178.025 176.600 0.022 0.000 1.028 77 E CA 0.580 57.004 56.400 0.040 0.000 0.876 77 E CB 0.240 29.982 29.700 0.070 0.000 0.885 77 E HN 1.050 nan 8.360 nan 0.000 0.500 78 G N 1.309 110.112 108.800 0.005 0.000 2.234 78 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.235 78 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.235 78 G C 0.893 175.793 174.900 0.000 0.000 0.997 78 G CA 0.297 45.392 45.100 -0.009 0.000 0.623 78 G HN 0.222 nan 8.290 nan 0.000 0.514 79 N N 0.952 119.667 118.700 0.024 0.000 2.299 79 N HA 0.137 4.877 4.740 -0.000 0.000 0.187 79 N C 0.354 175.896 175.510 0.053 0.000 1.099 79 N CA 0.553 53.624 53.050 0.035 0.000 0.867 79 N CB 0.437 38.951 38.487 0.046 0.000 0.974 79 N HN 0.618 nan 8.380 nan 0.000 0.477 80 E N 0.899 121.139 120.200 0.066 0.000 2.349 80 E HA 0.239 4.589 4.350 -0.000 0.000 0.265 80 E C -0.227 176.448 176.600 0.126 0.000 1.064 80 E CA 0.048 56.529 56.400 0.135 0.000 0.886 80 E CB 0.999 30.851 29.700 0.255 0.000 1.036 80 E HN 0.037 nan 8.360 nan 0.000 0.413 81 Q N 1.175 121.098 119.800 0.206 0.000 2.337 81 Q HA 0.447 4.787 4.340 -0.000 0.000 0.270 81 Q C -1.279 174.948 176.000 0.378 0.000 1.043 81 Q CA -0.719 55.199 55.803 0.191 0.000 0.794 81 Q CB 1.484 30.287 28.738 0.107 0.000 1.281 81 Q HN 0.361 nan 8.270 nan 0.000 0.446 82 F N 1.688 121.627 119.950 -0.019 0.000 2.427 82 F HA 0.516 5.043 4.527 -0.000 0.000 0.348 82 F C -0.350 175.433 175.800 -0.029 0.000 1.125 82 F CA -1.060 56.924 58.000 -0.027 0.000 0.989 82 F CB 1.524 40.507 39.000 -0.028 0.000 1.165 82 F HN 0.163 nan 8.300 nan 0.000 0.442 83 V N 3.617 123.587 119.914 0.093 0.000 2.760 83 V HA 0.419 4.538 4.120 -0.000 0.000 0.309 83 V C -0.327 175.760 176.094 -0.012 0.000 1.077 83 V CA -1.162 61.158 62.300 0.034 0.000 0.910 83 V CB 2.223 34.050 31.823 0.007 0.000 1.008 83 V HN 0.550 nan 8.190 nan 0.000 0.424 84 N N 2.003 120.692 118.700 -0.018 0.000 2.524 84 N HA 0.519 5.259 4.740 -0.000 0.000 0.283 84 N C 0.063 175.536 175.510 -0.062 0.000 1.142 84 N CA -0.221 52.806 53.050 -0.038 0.000 0.984 84 N CB 1.976 40.447 38.487 -0.028 0.000 1.155 84 N HN 0.912 nan 8.380 nan 0.000 0.467 85 A N 1.081 123.859 122.820 -0.069 0.000 2.438 85 A HA 0.414 4.734 4.320 -0.000 0.000 0.280 85 A C 1.105 178.636 177.584 -0.087 0.000 1.160 85 A CA -0.171 51.815 52.037 -0.086 0.000 0.821 85 A CB -0.120 18.839 19.000 -0.069 0.000 1.101 85 A HN 0.781 nan 8.150 nan 0.000 0.515 86 A N 3.441 126.188 122.820 -0.121 0.000 1.903 86 A HA 0.160 4.480 4.320 -0.000 0.000 0.213 86 A C 1.031 178.556 177.584 -0.097 0.000 1.185 86 A CA 1.019 52.990 52.037 -0.108 0.000 0.628 86 A CB 0.080 18.998 19.000 -0.136 0.000 0.830 86 A HN 0.692 nan 8.150 nan 0.000 0.446 87 K N -0.445 119.874 120.400 -0.134 0.000 2.427 87 K HA 0.668 4.988 4.320 -0.000 0.000 0.252 87 K C -1.759 174.836 176.600 -0.008 0.000 0.931 87 K CA -0.287 55.962 56.287 -0.062 0.000 0.793 87 K CB 2.270 34.727 32.500 -0.072 0.000 1.211 87 K HN 0.188 nan 8.250 nan 0.000 0.426 88 I N 4.270 124.890 120.570 0.083 0.000 2.411 88 I HA 0.380 4.550 4.170 -0.000 0.000 0.284 88 I C -0.793 175.445 176.117 0.203 0.000 1.012 88 I CA -0.651 60.739 61.300 0.151 0.000 1.119 88 I CB 1.204 39.317 38.000 0.189 0.000 1.261 88 I HN 0.397 nan 8.210 nan 0.000 0.448 89 I N 6.585 127.290 120.570 0.224 0.000 2.411 89 I HA 0.331 4.501 4.170 -0.000 0.000 0.284 89 I C -0.134 176.155 176.117 0.286 0.000 1.012 89 I CA -0.554 60.889 61.300 0.238 0.000 1.119 89 I CB 1.264 39.413 38.000 0.248 0.000 1.261 89 I HN 0.456 nan 8.210 nan 0.000 0.448 90 K N 3.706 124.231 120.400 0.208 0.000 2.107 90 K HA 0.283 4.603 4.320 -0.000 0.000 0.251 90 K C 0.169 176.888 176.600 0.197 0.000 1.012 90 K CA -0.679 55.702 56.287 0.157 0.000 0.920 90 K CB 0.467 32.995 32.500 0.047 0.000 1.033 90 K HN 0.453 nan 8.250 nan 0.000 0.478 91 H N 1.903 120.919 119.070 -0.090 0.000 2.848 91 H HA 0.016 4.572 4.556 -0.000 0.000 0.341 91 H C -1.841 173.438 175.328 -0.081 0.000 1.060 91 H CA -1.436 54.401 56.048 -0.352 0.000 1.444 91 H CB 1.171 30.534 29.762 -0.665 0.000 1.446 91 H HN 0.332 nan 8.280 nan 0.000 0.583 92 P HA -0.091 nan 4.420 nan 0.000 0.219 92 P C -0.031 177.307 177.300 0.062 0.000 1.146 92 P CA 1.538 64.597 63.100 -0.068 0.000 0.808 92 P CB 0.259 31.893 31.700 -0.109 0.000 0.779 93 N N -1.972 116.863 118.700 0.226 0.000 2.273 93 N HA 0.100 4.840 4.740 -0.000 0.000 0.231 93 N C -0.275 175.341 175.510 0.176 0.000 1.134 93 N CA -0.501 52.661 53.050 0.187 0.000 0.856 93 N CB -0.213 38.380 38.487 0.176 0.000 1.068 93 N HN 0.018 nan 8.380 nan 0.000 0.510 94 F N 2.393 122.377 119.950 0.058 0.000 2.578 94 F HA 0.052 4.579 4.527 -0.000 0.000 0.376 94 F C 0.288 176.085 175.800 -0.004 0.000 1.085 94 F CA -0.602 57.400 58.000 0.003 0.000 1.260 94 F CB 0.375 39.377 39.000 0.003 0.000 1.095 94 F HN 0.028 nan 8.300 nan 0.000 0.573 95 D N 5.324 125.351 120.400 -0.622 0.000 2.381 95 D HA 0.281 4.921 4.640 -0.000 0.000 0.235 95 D C 0.949 176.674 176.300 -0.959 0.000 1.068 95 D CA -0.142 53.506 54.000 -0.588 0.000 0.832 95 D CB 1.475 42.110 40.800 -0.276 0.000 1.101 95 D HN 0.778 nan 8.370 nan 0.000 0.515 96 R N 2.912 122.923 120.500 -0.815 0.000 2.280 96 R HA 0.001 4.341 4.340 -0.000 0.000 0.207 96 R C 1.937 178.040 176.300 -0.329 0.000 1.043 96 R CA 1.965 57.693 56.100 -0.620 0.000 1.006 96 R CB -1.099 29.014 30.300 -0.311 0.000 0.885 96 R HN 0.558 nan 8.270 nan 0.000 0.467 97 K N -0.072 120.159 120.400 -0.283 0.000 2.168 97 K HA -0.016 4.304 4.320 -0.000 0.000 0.201 97 K C 2.340 178.805 176.600 -0.225 0.000 1.049 97 K CA 1.675 57.837 56.287 -0.208 0.000 0.974 97 K CB -0.776 31.630 32.500 -0.158 0.000 0.792 97 K HN 0.630 nan 8.250 nan 0.000 0.463 98 T N -1.616 112.806 114.554 -0.219 0.000 3.057 98 T HA 0.211 4.561 4.350 -0.000 0.000 0.254 98 T C 0.972 175.549 174.700 -0.205 0.000 1.094 98 T CA 0.610 62.589 62.100 -0.202 0.000 1.088 98 T CB -0.421 68.372 68.868 -0.124 0.000 0.934 98 T HN 0.583 nan 8.240 nan 0.000 0.497 99 L N -0.110 121.015 121.223 -0.163 0.000 4.291 99 L HA -0.160 4.180 4.340 -0.000 0.000 0.413 99 L C 0.078 177.052 176.870 0.175 0.000 1.162 99 L CA 0.075 54.953 54.840 0.064 0.000 0.961 99 L CB -2.640 39.412 42.059 -0.012 0.000 2.095 99 L HN 0.381 nan 8.230 nan 0.000 0.838 100 N N 1.755 120.495 118.700 0.066 0.000 2.513 100 N HA 0.170 4.910 4.740 -0.000 0.000 0.268 100 N C 0.619 176.226 175.510 0.161 0.000 1.180 100 N CA 0.955 54.063 53.050 0.096 0.000 0.948 100 N CB 0.227 38.729 38.487 0.026 0.000 1.083 100 N HN 0.291 nan 8.380 nan 0.000 0.455 101 N N 0.513 119.288 118.700 0.126 0.000 2.756 101 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 101 N C -1.627 173.875 175.510 -0.012 0.000 1.062 101 N CA 0.386 53.428 53.050 -0.013 0.000 0.696 101 N CB -0.820 37.579 38.487 -0.146 0.000 0.946 101 N HN 0.580 nan 8.380 nan 0.000 0.548 102 D N 1.484 121.898 120.400 0.022 0.000 2.483 102 D HA 0.472 5.112 4.640 -0.000 0.000 0.220 102 D C -0.465 175.664 176.300 -0.284 0.000 1.173 102 D CA 0.088 54.014 54.000 -0.124 0.000 0.964 102 D CB 0.166 41.044 40.800 0.130 0.000 1.046 102 D HN 0.425 nan 8.370 nan 0.000 0.517 103 I N 3.083 123.429 120.570 -0.374 0.000 2.787 103 I HA 0.374 4.544 4.170 -0.000 0.000 0.294 103 I C -1.732 174.305 176.117 -0.134 0.000 1.365 103 I CA -0.779 60.348 61.300 -0.288 0.000 1.029 103 I CB 1.407 39.112 38.000 -0.491 0.000 1.313 103 I HN 0.326 nan 8.210 nan 0.000 0.431 104 M N 6.570 126.176 119.600 0.010 0.000 2.520 104 M HA 0.615 5.095 4.480 -0.000 0.000 0.283 104 M C -2.275 174.151 176.300 0.210 0.000 1.237 104 M CA -0.815 54.583 55.300 0.164 0.000 0.885 104 M CB 2.374 35.027 32.600 0.087 0.000 1.727 104 M HN 0.407 nan 8.290 nan 0.000 0.468 105 L N 2.617 124.009 121.223 0.281 0.000 2.334 105 L HA 0.701 5.041 4.340 -0.000 0.000 0.276 105 L C -1.038 175.999 176.870 0.277 0.000 1.014 105 L CA -0.778 54.230 54.840 0.281 0.000 0.815 105 L CB 2.103 44.323 42.059 0.269 0.000 1.268 105 L HN 0.688 nan 8.230 nan 0.000 0.428 106 I N 2.688 123.396 120.570 0.230 0.000 2.406 106 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 106 I C -0.279 175.766 176.117 -0.120 0.000 0.999 106 I CA -0.571 60.767 61.300 0.063 0.000 1.124 106 I CB 1.958 39.969 38.000 0.020 0.000 1.289 106 I HN 0.499 nan 8.210 nan 0.000 0.441 107 K N 7.297 127.419 120.400 -0.464 0.000 2.234 107 K HA 0.535 4.855 4.320 -0.000 0.000 0.277 107 K C -0.788 175.520 176.600 -0.487 0.000 1.038 107 K CA -0.577 55.122 56.287 -0.980 0.000 0.888 107 K CB 0.917 32.609 32.500 -1.346 0.000 1.091 107 K HN 0.558 nan 8.250 nan 0.000 0.467 108 L N 2.791 123.784 121.223 -0.383 0.000 2.452 108 L HA 0.073 4.413 4.340 -0.000 0.000 0.267 108 L C 1.433 178.188 176.870 -0.193 0.000 1.188 108 L CA -0.285 54.429 54.840 -0.210 0.000 0.821 108 L CB 1.188 43.165 42.059 -0.137 0.000 1.102 108 L HN 0.764 nan 8.230 nan 0.000 0.470 109 S N -0.019 115.607 115.700 -0.123 0.000 2.474 109 S HA -0.049 4.421 4.470 -0.000 0.000 0.235 109 S C 0.443 174.995 174.600 -0.079 0.000 0.997 109 S CA 0.745 58.887 58.200 -0.098 0.000 0.949 109 S CB -0.131 63.031 63.200 -0.063 0.000 0.766 109 S HN 0.815 nan 8.310 nan 0.000 0.517 110 S N 0.270 115.927 115.700 -0.070 0.000 2.570 110 S HA 0.518 4.988 4.470 -0.000 0.000 0.270 110 S C -3.381 171.193 174.600 -0.042 0.000 1.149 110 S CA -1.688 56.483 58.200 -0.047 0.000 0.837 110 S CB 1.628 64.812 63.200 -0.026 0.000 1.124 110 S HN -0.065 nan 8.310 nan 0.000 0.465 111 P HA 0.263 nan 4.420 nan 0.000 0.271 111 P C 0.336 177.639 177.300 0.004 0.000 1.218 111 P CA -0.304 62.791 63.100 -0.007 0.000 0.780 111 P CB 0.558 32.263 31.700 0.008 0.000 0.901 112 V N 0.062 119.985 119.914 0.015 0.000 3.214 112 V HA 0.361 4.481 4.120 -0.000 0.000 0.306 112 V C 0.372 176.483 176.094 0.027 0.000 1.078 112 V CA -0.610 61.705 62.300 0.025 0.000 1.077 112 V CB 0.345 32.189 31.823 0.036 0.000 1.121 112 V HN 0.424 nan 8.190 nan 0.000 0.468 113 K N 2.057 122.474 120.400 0.028 0.000 2.253 113 K HA 0.477 4.797 4.320 -0.000 0.000 0.277 113 K C -0.876 175.743 176.600 0.032 0.000 1.053 113 K CA -0.498 55.804 56.287 0.026 0.000 0.892 113 K CB 0.802 33.314 32.500 0.020 0.000 1.102 113 K HN 0.729 nan 8.250 nan 0.000 0.469 114 L N 5.154 126.397 121.223 0.033 0.000 2.371 114 L HA 0.288 4.627 4.340 -0.000 0.000 0.272 114 L C 0.632 177.521 176.870 0.032 0.000 1.124 114 L CA -0.133 54.729 54.840 0.038 0.000 0.816 114 L CB 0.493 42.576 42.059 0.040 0.000 1.129 114 L HN 0.866 nan 8.230 nan 0.000 0.448 115 N N 1.418 120.139 118.700 0.034 0.000 3.427 115 N HA 0.145 4.885 4.740 -0.000 0.000 0.313 115 N C 0.340 175.867 175.510 0.028 0.000 1.491 115 N CA -0.197 52.869 53.050 0.028 0.000 0.870 115 N CB 1.031 39.532 38.487 0.023 0.000 1.763 115 N HN 0.378 nan 8.380 nan 0.000 0.502 116 A N 0.413 123.245 122.820 0.021 0.000 1.927 116 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 116 A C 1.818 179.413 177.584 0.017 0.000 1.185 116 A CA 2.217 54.264 52.037 0.018 0.000 0.639 116 A CB -0.825 18.181 19.000 0.010 0.000 0.820 116 A HN 0.672 nan 8.150 nan 0.000 0.451 117 R N -1.439 119.073 120.500 0.019 0.000 2.472 117 R HA 0.386 4.726 4.340 -0.000 0.000 0.279 117 R C -0.944 175.374 176.300 0.029 0.000 0.953 117 R CA 0.105 56.215 56.100 0.017 0.000 1.088 117 R CB 0.083 30.392 30.300 0.016 0.000 1.197 117 R HN 0.158 nan 8.270 nan 0.000 0.536 118 V N 1.461 121.399 119.914 0.040 0.000 2.419 118 V HA 0.696 4.816 4.120 -0.000 0.000 0.287 118 V C -0.404 175.729 176.094 0.066 0.000 1.017 118 V CA -0.570 61.763 62.300 0.054 0.000 0.844 118 V CB 1.164 33.021 31.823 0.056 0.000 1.011 118 V HN 0.441 nan 8.190 nan 0.000 0.429 119 A N 3.536 126.412 122.820 0.093 0.000 2.552 119 A HA 0.928 5.248 4.320 -0.000 0.000 0.288 119 A C -0.340 177.339 177.584 0.158 0.000 1.193 119 A CA -0.600 51.504 52.037 0.112 0.000 0.713 119 A CB 1.981 21.049 19.000 0.114 0.000 1.305 119 A HN 0.483 nan 8.150 nan 0.000 0.424 120 T N -0.238 114.390 114.554 0.123 0.000 2.934 120 T HA 0.554 4.904 4.350 -0.000 0.000 0.283 120 T C -0.883 173.832 174.700 0.026 0.000 1.005 120 T CA -0.141 62.011 62.100 0.087 0.000 1.041 120 T CB 1.251 70.150 68.868 0.052 0.000 1.042 120 T HN 1.095 nan 8.240 nan 0.000 0.505 121 V N 1.914 121.771 119.914 -0.096 0.000 2.680 121 V HA 0.809 4.929 4.120 -0.000 0.000 0.309 121 V C -0.225 175.772 176.094 -0.162 0.000 1.052 121 V CA -0.859 61.268 62.300 -0.288 0.000 0.908 121 V CB 1.541 32.932 31.823 -0.719 0.000 1.001 121 V HN 1.085 nan 8.190 nan 0.000 0.431 122 A N 6.396 129.130 122.820 -0.143 0.000 2.440 122 A HA 0.593 4.913 4.320 -0.000 0.000 0.251 122 A C -0.116 177.416 177.584 -0.087 0.000 1.089 122 A CA -0.282 51.702 52.037 -0.088 0.000 0.779 122 A CB 0.077 19.035 19.000 -0.068 0.000 1.022 122 A HN 0.899 nan 8.150 nan 0.000 0.492 123 L N 2.505 123.695 121.223 -0.055 0.000 2.472 123 L HA 0.251 4.591 4.340 -0.000 0.000 0.260 123 L C -1.882 174.972 176.870 -0.027 0.000 1.209 123 L CA -1.682 53.137 54.840 -0.035 0.000 0.817 123 L CB 0.472 42.519 42.059 -0.020 0.000 1.106 123 L HN 0.465 nan 8.230 nan 0.000 0.479 124 P HA 0.047 nan 4.420 nan 0.000 0.271 124 P C -0.687 176.609 177.300 -0.007 0.000 1.216 124 P CA -0.283 62.812 63.100 -0.009 0.000 0.776 124 P CB 0.861 32.565 31.700 0.006 0.000 0.881 128 c N 2.814 121.414 118.600 -0.000 0.000 2.373 128 c HA 0.797 5.367 4.570 -0.000 0.000 0.354 128 c C 1.409 175.500 174.090 0.002 0.000 1.249 128 c CA 0.120 56.451 56.329 0.003 0.000 1.784 128 c CB -0.895 41.616 42.510 0.002 0.000 2.408 128 c HN 1.047 nan 8.230 nan 0.000 0.542 129 A N 7.475 130.297 122.820 0.003 0.000 2.546 129 A HA 0.431 4.750 4.320 -0.000 0.000 0.243 129 A C -1.124 176.461 177.584 0.002 0.000 1.063 129 A CA -0.347 51.691 52.037 0.001 0.000 0.757 129 A CB -0.208 18.793 19.000 0.001 0.000 0.991 129 A HN 0.787 nan 8.150 nan 0.000 0.503 133 G N 0.251 109.040 108.800 -0.019 0.000 2.199 133 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.254 133 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.254 133 G C 0.487 175.382 174.900 -0.009 0.000 0.982 133 G CA 0.769 45.860 45.100 -0.014 0.000 0.632 133 G HN 1.726 nan 8.290 nan 0.000 0.529 134 T N 2.402 116.952 114.554 -0.008 0.000 2.919 134 T HA 0.464 4.814 4.350 -0.000 0.000 0.302 134 T C 0.231 174.930 174.700 -0.002 0.000 1.031 134 T CA 0.090 62.188 62.100 -0.002 0.000 1.127 134 T CB 1.456 70.323 68.868 -0.001 0.000 0.952 134 T HN 0.252 nan 8.240 nan 0.000 0.540 135 Q N 1.306 121.111 119.800 0.008 0.000 2.256 135 Q HA 0.371 4.711 4.340 -0.000 0.000 0.254 135 Q C -0.681 175.330 176.000 0.019 0.000 0.916 135 Q CA -0.231 55.582 55.803 0.017 0.000 0.932 135 Q CB 1.269 30.028 28.738 0.034 0.000 1.207 135 Q HN 0.732 nan 8.270 nan 0.000 0.426 136 c N 2.368 120.980 118.600 0.020 0.000 2.562 136 c HA 0.659 5.229 4.570 -0.000 0.000 0.332 136 c C -0.382 173.728 174.090 0.032 0.000 1.201 136 c CA -0.850 55.487 56.329 0.015 0.000 1.803 136 c CB 1.243 43.753 42.510 -0.000 0.000 2.328 136 c HN 0.738 nan 8.230 nan 0.000 0.500 137 L N 2.511 123.748 121.223 0.023 0.000 2.325 137 L HA 0.754 5.094 4.340 -0.000 0.000 0.281 137 L C -1.061 175.799 176.870 -0.017 0.000 1.004 137 L CA 0.030 54.887 54.840 0.027 0.000 0.823 137 L CB 0.637 42.726 42.059 0.050 0.000 1.236 137 L HN 0.562 nan 8.230 nan 0.000 0.415 138 I N 4.064 124.610 120.570 -0.041 0.000 2.441 138 I HA 0.672 4.842 4.170 -0.000 0.000 0.295 138 I C -0.137 175.911 176.117 -0.116 0.000 0.994 138 I CA 0.078 61.330 61.300 -0.079 0.000 1.144 138 I CB 2.065 40.040 38.000 -0.042 0.000 1.314 138 I HN 0.697 nan 8.210 nan 0.000 0.445 139 S N 2.929 118.543 115.700 -0.143 0.000 2.599 139 S HA 1.024 5.494 4.470 -0.000 0.000 0.287 139 S C -0.437 174.017 174.600 -0.244 0.000 1.105 139 S CA -0.724 57.336 58.200 -0.234 0.000 0.899 139 S CB 2.189 65.222 63.200 -0.277 0.000 1.100 139 S HN 1.148 nan 8.310 nan 0.000 0.482 140 G N -0.256 108.331 108.800 -0.355 0.000 2.338 140 G HA2 0.406 4.366 3.960 -0.000 0.000 0.295 140 G HA3 0.406 4.366 3.960 -0.000 0.000 0.295 140 G C -1.398 173.289 174.900 -0.354 0.000 1.461 140 G CA -0.840 44.084 45.100 -0.292 0.000 0.817 140 G HN 0.645 nan 8.290 nan 0.000 0.556 141 W N 1.366 122.597 121.300 -0.116 0.000 3.015 141 W HA 0.403 5.063 4.660 -0.000 0.000 0.429 141 W C 0.994 177.473 176.519 -0.067 0.000 0.976 141 W CA -0.219 57.008 57.345 -0.197 0.000 2.086 141 W CB 0.900 30.061 29.460 -0.498 0.000 1.125 141 W HN 0.794 nan 8.180 nan 0.000 0.721 142 G N 1.211 110.121 108.800 0.184 0.000 2.616 142 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.268 142 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.268 142 G C -0.008 174.971 174.900 0.132 0.000 1.213 142 G CA -0.438 44.779 45.100 0.194 0.000 0.926 142 G HN 0.029 nan 8.290 nan 0.000 0.523 143 N N -1.144 117.632 118.700 0.127 0.000 2.353 143 N HA 0.009 4.749 4.740 -0.000 0.000 0.248 143 N C 1.417 176.970 175.510 0.072 0.000 1.240 143 N CA 0.838 53.945 53.050 0.094 0.000 0.862 143 N CB 0.815 39.358 38.487 0.093 0.000 1.086 143 N HN 0.437 nan 8.380 nan 0.000 0.453 144 T N 0.282 114.870 114.554 0.056 0.000 3.105 144 T HA 0.303 4.653 4.350 -0.000 0.000 0.253 144 T C 0.469 175.194 174.700 0.042 0.000 1.047 144 T CA -0.157 61.969 62.100 0.043 0.000 0.944 144 T CB -0.411 68.476 68.868 0.031 0.000 1.016 144 T HN 0.283 nan 8.240 nan 0.000 0.544 145 L N 0.288 121.539 121.223 0.047 0.000 2.370 145 L HA 0.519 4.859 4.340 -0.000 0.000 0.266 145 L C 0.880 177.779 176.870 0.049 0.000 1.002 145 L CA -0.988 53.878 54.840 0.042 0.000 0.818 145 L CB 2.226 44.307 42.059 0.037 0.000 1.325 145 L HN -0.083 nan 8.230 nan 0.000 0.418 146 S N -0.493 115.234 115.700 0.046 0.000 2.395 146 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 146 S C 0.534 175.163 174.600 0.048 0.000 1.027 146 S CA 0.400 58.632 58.200 0.052 0.000 0.965 146 S CB 0.116 63.345 63.200 0.049 0.000 0.812 146 S HN 0.615 nan 8.310 nan 0.000 0.482 147 S N 0.683 116.407 115.700 0.039 0.000 2.478 147 S HA 0.706 5.176 4.470 -0.000 0.000 0.312 147 S C 0.252 174.871 174.600 0.032 0.000 1.094 147 S CA -0.281 57.940 58.200 0.035 0.000 1.081 147 S CB 1.463 64.681 63.200 0.029 0.000 1.007 147 S HN 0.722 nan 8.310 nan 0.000 0.475 148 G N 1.217 110.037 108.800 0.033 0.000 2.525 148 G HA2 0.062 4.022 3.960 -0.000 0.000 0.685 148 G HA3 0.062 4.022 3.960 -0.000 0.000 0.685 148 G C -1.575 173.346 174.900 0.035 0.000 1.290 148 G CA -0.777 44.340 45.100 0.030 0.000 0.915 148 G HN 0.901 nan 8.290 nan 0.000 0.548 149 V N 0.676 120.609 119.914 0.032 0.000 2.656 149 V HA 0.794 4.914 4.120 -0.000 0.000 0.307 149 V C -0.141 175.974 176.094 0.035 0.000 1.051 149 V CA -0.476 61.847 62.300 0.038 0.000 0.893 149 V CB 2.079 33.922 31.823 0.034 0.000 0.999 149 V HN 1.174 nan 8.190 nan 0.000 0.426 150 N N 2.358 121.083 118.700 0.041 0.000 2.599 150 N HA 0.476 5.216 4.740 -0.000 0.000 0.283 150 N C -0.611 174.927 175.510 0.047 0.000 1.160 150 N CA 0.084 53.156 53.050 0.037 0.000 0.869 150 N CB 1.737 40.244 38.487 0.033 0.000 1.448 150 N HN 0.799 nan 8.380 nan 0.000 0.535 151 E N 3.436 123.665 120.200 0.049 0.000 2.089 151 E HA 0.358 4.708 4.350 -0.000 0.000 0.284 151 E C -2.288 174.347 176.600 0.057 0.000 1.023 151 E CA -1.639 54.800 56.400 0.065 0.000 0.819 151 E CB 0.050 29.791 29.700 0.067 0.000 1.076 151 E HN 0.576 nan 8.360 nan 0.000 0.396 152 P HA 0.160 nan 4.420 nan 0.000 0.270 152 P C -0.543 176.808 177.300 0.084 0.000 1.223 152 P CA -0.022 63.115 63.100 0.061 0.000 0.785 152 P CB 1.205 32.930 31.700 0.042 0.000 0.923 153 D N -0.270 120.164 120.400 0.057 0.000 2.216 153 D HA 0.087 4.727 4.640 -0.000 0.000 0.208 153 D C 0.335 176.693 176.300 0.097 0.000 0.960 153 D CA 0.818 54.846 54.000 0.046 0.000 0.861 153 D CB -0.009 40.802 40.800 0.018 0.000 0.985 153 D HN 0.260 nan 8.370 nan 0.000 0.493 154 L N 1.057 122.302 121.223 0.036 0.000 2.334 154 L HA 0.346 4.686 4.340 -0.000 0.000 0.275 154 L C -0.429 176.311 176.870 -0.216 0.000 1.036 154 L CA -1.296 53.463 54.840 -0.134 0.000 0.807 154 L CB 1.467 43.397 42.059 -0.216 0.000 1.231 154 L HN -0.029 nan 8.230 nan 0.000 0.438 155 L N 3.098 124.018 121.223 -0.505 0.000 2.559 155 L HA 0.011 4.351 4.340 -0.000 0.000 0.274 155 L C 0.074 176.652 176.870 -0.487 0.000 1.205 155 L CA 0.771 55.090 54.840 -0.868 0.000 0.907 155 L CB 0.015 41.563 42.059 -0.851 0.000 1.153 155 L HN 0.505 nan 8.230 nan 0.000 0.490 156 Q N 3.972 123.497 119.800 -0.458 0.000 2.193 156 Q HA 0.466 4.806 4.340 -0.000 0.000 0.246 156 Q C -0.862 174.896 176.000 -0.403 0.000 0.959 156 Q CA -0.407 55.197 55.803 -0.332 0.000 0.904 156 Q CB 1.899 30.504 28.738 -0.222 0.000 1.238 156 Q HN 0.720 nan 8.270 nan 0.000 0.469 157 c N 1.124 119.404 118.600 -0.534 0.000 2.898 157 c HA 0.776 5.346 4.570 -0.000 0.000 0.304 157 c C -1.107 172.601 174.090 -0.637 0.000 1.237 157 c CA -0.594 55.348 56.329 -0.646 0.000 1.529 157 c CB 1.838 43.812 42.510 -0.894 0.000 2.021 157 c HN 0.753 nan 8.230 nan 0.000 0.474 158 L N 2.722 123.767 121.223 -0.296 0.000 2.543 158 L HA 0.536 4.876 4.340 -0.000 0.000 0.265 158 L C -1.588 175.339 176.870 0.094 0.000 0.945 158 L CA 0.148 54.966 54.840 -0.036 0.000 0.869 158 L CB 1.784 43.859 42.059 0.026 0.000 1.294 158 L HN 0.618 nan 8.230 nan 0.000 0.405 159 D N 4.968 125.506 120.400 0.230 0.000 2.317 159 D HA 0.715 5.355 4.640 -0.000 0.000 0.234 159 D C -0.575 175.863 176.300 0.230 0.000 1.112 159 D CA 0.104 54.227 54.000 0.206 0.000 0.840 159 D CB 1.995 42.930 40.800 0.225 0.000 1.078 159 D HN 0.745 nan 8.370 nan 0.000 0.486 160 A N 3.646 126.540 122.820 0.123 0.000 2.594 160 A HA 0.775 5.095 4.320 -0.000 0.000 0.291 160 A C -2.911 174.622 177.584 -0.085 0.000 1.105 160 A CA -1.282 50.746 52.037 -0.014 0.000 0.694 160 A CB 2.603 21.546 19.000 -0.096 0.000 1.291 160 A HN 0.273 nan 8.150 nan 0.000 0.410 161 P HA 0.562 nan 4.420 nan 0.000 0.289 161 P C -0.997 176.236 177.300 -0.112 0.000 1.293 161 P CA -0.554 62.474 63.100 -0.120 0.000 0.897 161 P CB 1.218 32.849 31.700 -0.114 0.000 1.166 162 L N 1.963 123.154 121.223 -0.053 0.000 2.367 162 L HA 0.237 4.577 4.340 -0.000 0.000 0.275 162 L C 0.828 177.660 176.870 -0.062 0.000 1.129 162 L CA -0.453 54.363 54.840 -0.039 0.000 0.839 162 L CB -0.103 41.951 42.059 -0.009 0.000 1.133 162 L HN 0.200 nan 8.230 nan 0.000 0.453 163 L N 4.725 125.901 121.223 -0.078 0.000 2.418 163 L HA 0.332 4.672 4.340 -0.000 0.000 0.265 163 L C -1.919 174.922 176.870 -0.049 0.000 1.143 163 L CA -1.992 52.803 54.840 -0.075 0.000 0.809 163 L CB 0.375 42.376 42.059 -0.097 0.000 1.124 163 L HN 0.358 nan 8.230 nan 0.000 0.456 164 P HA -0.032 nan 4.420 nan 0.000 0.263 164 P C 0.501 177.784 177.300 -0.028 0.000 1.175 164 P CA 0.396 63.479 63.100 -0.028 0.000 0.761 164 P CB 0.591 32.277 31.700 -0.024 0.000 0.794 165 Q N 3.368 123.156 119.800 -0.019 0.000 2.152 165 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 165 Q C 2.207 178.199 176.000 -0.012 0.000 0.985 165 Q CA 2.569 58.364 55.803 -0.013 0.000 0.863 165 Q CB -1.689 27.046 28.738 -0.005 0.000 0.904 165 Q HN 0.599 nan 8.270 nan 0.000 0.422 166 A N 1.488 124.300 122.820 -0.013 0.000 1.908 166 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 166 A C 2.011 179.582 177.584 -0.021 0.000 1.181 166 A CA 1.864 53.894 52.037 -0.012 0.000 0.627 166 A CB -0.461 18.532 19.000 -0.012 0.000 0.818 166 A HN 0.620 nan 8.150 nan 0.000 0.445 167 D N -0.925 119.456 120.400 -0.032 0.000 2.144 167 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 167 D C 1.934 178.196 176.300 -0.063 0.000 0.984 167 D CA 1.224 55.195 54.000 -0.048 0.000 0.834 167 D CB -0.800 39.968 40.800 -0.054 0.000 0.955 167 D HN 0.466 nan 8.370 nan 0.000 0.465 168 c N 1.027 119.597 118.600 -0.050 0.000 2.462 168 c HA -0.097 4.473 4.570 -0.000 0.000 0.278 168 c C 2.438 176.532 174.090 0.006 0.000 1.253 168 c CA 0.842 57.148 56.329 -0.038 0.000 1.713 168 c CB -0.864 41.624 42.510 -0.037 0.000 2.049 168 c HN 0.306 nan 8.230 nan 0.000 0.477 169 E N 0.564 120.772 120.200 0.014 0.000 2.051 169 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 169 E C 2.410 179.023 176.600 0.022 0.000 0.991 169 E CA 1.418 57.841 56.400 0.039 0.000 0.799 169 E CB -0.334 29.383 29.700 0.028 0.000 0.748 169 E HN 0.753 nan 8.360 nan 0.000 0.449 170 A N 0.988 123.799 122.820 -0.014 0.000 1.972 170 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 170 A C 2.310 179.849 177.584 -0.075 0.000 1.169 170 A CA 1.604 53.622 52.037 -0.031 0.000 0.635 170 A CB -0.310 18.667 19.000 -0.037 0.000 0.810 170 A HN 0.115 nan 8.150 nan 0.000 0.446 171 S N -1.865 113.746 115.700 -0.149 0.000 2.406 171 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 171 S C 0.014 174.362 174.600 -0.420 0.000 1.020 171 S CA 0.743 58.739 58.200 -0.339 0.000 0.965 171 S CB -0.251 62.640 63.200 -0.515 0.000 0.798 171 S HN 0.608 nan 8.310 nan 0.000 0.488 172 Y N 1.120 121.387 120.300 -0.054 0.000 2.562 172 Y HA 0.392 4.942 4.550 -0.000 0.000 0.363 172 Y C -2.906 173.023 175.900 0.048 0.000 0.991 172 Y CA -3.338 54.757 58.100 -0.008 0.000 1.121 172 Y CB -0.169 38.288 38.460 -0.005 0.000 1.159 172 Y HN 0.040 nan 8.280 nan 0.000 0.651 173 P HA 0.070 nan 4.420 nan 0.000 0.261 173 P C 1.078 178.445 177.300 0.112 0.000 1.183 173 P CA 1.634 64.796 63.100 0.103 0.000 0.761 173 P CB 0.664 32.406 31.700 0.070 0.000 0.785 174 G N 2.887 111.741 108.800 0.089 0.000 2.205 174 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.261 174 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.261 174 G C 0.760 175.710 174.900 0.083 0.000 0.980 174 G CA 0.079 45.223 45.100 0.073 0.000 0.632 174 G HN 0.553 nan 8.290 nan 0.000 0.533 175 K N -0.220 120.258 120.400 0.130 0.000 2.402 175 K HA 0.399 4.719 4.320 -0.000 0.000 0.204 175 K C 0.419 177.126 176.600 0.178 0.000 1.056 175 K CA -0.199 56.165 56.287 0.128 0.000 1.069 175 K CB 1.252 33.842 32.500 0.150 0.000 0.888 175 K HN 0.360 nan 8.250 nan 0.000 0.546 176 I N 3.410 124.076 120.570 0.160 0.000 2.315 176 I HA 0.093 4.263 4.170 -0.000 0.000 0.291 176 I C 0.999 177.174 176.117 0.097 0.000 1.006 176 I CA -0.224 61.165 61.300 0.147 0.000 1.265 176 I CB 0.984 39.051 38.000 0.111 0.000 1.387 176 I HN 0.046 nan 8.210 nan 0.000 0.475 177 T N 1.188 115.798 114.554 0.094 0.000 2.880 177 T HA 0.281 4.631 4.350 -0.000 0.000 0.279 177 T C 0.793 175.522 174.700 0.049 0.000 0.990 177 T CA -0.581 61.555 62.100 0.060 0.000 0.938 177 T CB 1.280 70.181 68.868 0.055 0.000 1.206 177 T HN 0.443 nan 8.240 nan 0.000 0.573 178 D N 0.503 120.919 120.400 0.027 0.000 2.378 178 D HA -0.021 4.619 4.640 -0.000 0.000 0.222 178 D C 0.828 177.138 176.300 0.017 0.000 0.980 178 D CA 0.564 54.572 54.000 0.013 0.000 0.907 178 D CB -0.160 40.635 40.800 -0.009 0.000 0.899 178 D HN 0.430 nan 8.370 nan 0.000 0.527 179 N N -0.114 118.613 118.700 0.045 0.000 2.276 179 N HA 0.119 4.859 4.740 -0.000 0.000 0.212 179 N C 0.116 175.707 175.510 0.135 0.000 1.127 179 N CA 0.140 53.245 53.050 0.091 0.000 0.834 179 N CB 0.655 39.221 38.487 0.132 0.000 1.014 179 N HN 0.249 nan 8.380 nan 0.000 0.491 180 M N -0.062 119.596 119.600 0.097 0.000 2.572 180 M HA 0.459 4.939 4.480 -0.000 0.000 0.299 180 M C -1.014 175.307 176.300 0.036 0.000 1.205 180 M CA -0.850 54.500 55.300 0.084 0.000 0.876 180 M CB 3.448 36.103 32.600 0.092 0.000 1.728 180 M HN -0.321 nan 8.290 nan 0.000 0.458 181 V N 0.934 120.852 119.914 0.006 0.000 2.971 181 V HA 0.583 4.703 4.120 -0.000 0.000 0.309 181 V C -1.569 174.453 176.094 -0.119 0.000 1.130 181 V CA -0.458 61.833 62.300 -0.015 0.000 0.964 181 V CB 2.301 34.153 31.823 0.048 0.000 1.029 181 V HN 1.056 nan 8.190 nan 0.000 0.427 182 c N 4.531 123.047 118.600 -0.140 0.000 2.376 182 c HA 0.818 5.388 4.570 -0.000 0.000 0.335 182 c C -0.157 173.818 174.090 -0.192 0.000 1.229 182 c CA -0.579 55.605 56.329 -0.242 0.000 1.867 182 c CB 1.114 43.517 42.510 -0.179 0.000 2.319 182 c HN 0.668 nan 8.230 nan 0.000 0.515 183 V N 3.502 123.255 119.914 -0.268 0.000 2.482 183 V HA 0.420 4.540 4.120 -0.000 0.000 0.295 183 V C -0.987 174.975 176.094 -0.219 0.000 1.026 183 V CA -0.268 61.950 62.300 -0.136 0.000 0.856 183 V CB 1.094 33.023 31.823 0.177 0.000 1.001 183 V HN 0.716 nan 8.190 nan 0.000 0.424 184 F N 5.153 125.092 119.950 -0.019 0.000 2.385 184 F HA 0.410 4.937 4.527 -0.000 0.000 0.360 184 F C 0.906 176.687 175.800 -0.033 0.000 1.122 184 F CA -0.787 57.202 58.000 -0.017 0.000 1.090 184 F CB 1.347 40.345 39.000 -0.003 0.000 1.150 184 F HN 0.244 nan 8.300 nan 0.000 0.472 185 L N 2.498 123.766 121.223 0.074 0.000 2.450 185 L HA -0.122 4.218 4.340 -0.000 0.000 0.224 185 L C 1.700 178.596 176.870 0.043 0.000 1.149 185 L CA 1.259 56.110 54.840 0.019 0.000 0.816 185 L CB -1.268 40.781 42.059 -0.016 0.000 0.932 185 L HN 0.558 nan 8.230 nan 0.000 0.449 186 E N -0.229 120.024 120.200 0.088 0.000 2.358 186 E HA 0.289 4.639 4.350 -0.000 0.000 0.195 186 E C 1.042 177.672 176.600 0.051 0.000 1.010 186 E CA 0.515 56.948 56.400 0.055 0.000 0.856 186 E CB -0.155 29.571 29.700 0.042 0.000 0.795 186 E HN 0.310 nan 8.360 nan 0.000 0.504 187 G N 1.882 110.733 108.800 0.086 0.000 3.295 187 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.686 187 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.686 187 G C -0.737 174.190 174.900 0.046 0.000 0.958 187 G CA -0.344 44.800 45.100 0.073 0.000 0.787 187 G HN 0.137 nan 8.290 nan 0.000 0.523 188 K N -0.875 119.556 120.400 0.052 0.000 5.469 188 K HA 0.086 4.406 4.320 -0.000 0.000 0.570 188 K C 0.732 177.443 176.600 0.184 0.000 2.578 188 K CA 1.848 58.196 56.287 0.103 0.000 2.028 188 K CB -0.245 32.306 32.500 0.084 0.000 2.378 188 K HN 2.499 nan 8.250 nan 0.000 0.291 189 G N 0.116 109.008 108.800 0.153 0.000 2.340 189 G HA2 0.313 4.273 3.960 -0.000 0.000 0.300 189 G HA3 0.313 4.273 3.960 -0.000 0.000 0.300 189 G C -0.743 174.226 174.900 0.115 0.000 1.488 189 G CA -0.354 44.830 45.100 0.141 0.000 0.878 189 G HN 0.860 nan 8.290 nan 0.000 0.618 190 S N -1.525 114.250 115.700 0.124 0.000 2.608 190 S HA 0.742 5.212 4.470 -0.000 0.000 0.261 190 S C 0.404 175.076 174.600 0.119 0.000 1.314 190 S CA 0.212 58.486 58.200 0.124 0.000 0.992 190 S CB 1.433 64.736 63.200 0.173 0.000 0.935 190 S HN 1.919 nan 8.310 nan 0.000 0.564 191 c N -0.164 118.511 118.600 0.125 0.000 3.292 191 c HA 0.530 5.100 4.570 -0.000 0.000 0.369 191 c C -1.289 172.890 174.090 0.149 0.000 1.664 191 c CA -0.532 55.874 56.329 0.128 0.000 1.204 191 c CB 0.755 43.330 42.510 0.107 0.000 1.978 191 c HN 1.002 nan 8.230 nan 0.000 0.435 192 Q N 0.638 120.527 119.800 0.148 0.000 2.286 192 Q HA 0.419 4.759 4.340 -0.000 0.000 0.290 192 Q C 0.965 177.078 176.000 0.190 0.000 1.049 192 Q CA 2.110 58.013 55.803 0.166 0.000 0.923 192 Q CB 0.194 29.020 28.738 0.147 0.000 1.183 192 Q HN 1.559 nan 8.270 nan 0.000 0.383 193 G N 2.383 111.311 108.800 0.214 0.000 2.176 193 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.232 193 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.232 193 G C 0.368 175.444 174.900 0.294 0.000 0.986 193 G CA 0.149 45.409 45.100 0.266 0.000 0.643 193 G HN 0.637 nan 8.290 nan 0.000 0.522 194 D N 0.602 121.131 120.400 0.215 0.000 2.389 194 D HA 0.203 4.843 4.640 -0.000 0.000 0.206 194 D C 1.308 177.693 176.300 0.143 0.000 1.055 194 D CA 0.516 54.622 54.000 0.176 0.000 0.856 194 D CB 0.269 41.152 40.800 0.138 0.000 0.957 194 D HN 0.318 nan 8.370 nan 0.000 0.509 195 S N -0.454 115.344 115.700 0.162 0.000 2.561 195 S HA 0.270 4.740 4.470 -0.000 0.000 0.294 195 S C 1.543 176.152 174.600 0.015 0.000 1.294 195 S CA 1.017 59.298 58.200 0.136 0.000 1.055 195 S CB 0.885 64.221 63.200 0.227 0.000 0.819 195 S HN 0.491 nan 8.310 nan 0.000 0.503 196 G N 1.936 110.717 108.800 -0.031 0.000 2.241 196 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.244 196 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.244 196 G C 0.438 175.321 174.900 -0.029 0.000 0.998 196 G CA 0.012 45.070 45.100 -0.069 0.000 0.621 196 G HN 1.139 nan 8.290 nan 0.000 0.519 197 G N 0.956 109.754 108.800 -0.004 0.000 2.634 197 G HA2 0.565 4.525 3.960 -0.000 0.000 0.255 197 G HA3 0.565 4.525 3.960 -0.000 0.000 0.255 197 G C -1.906 172.964 174.900 -0.049 0.000 1.205 197 G CA -0.192 44.905 45.100 -0.005 0.000 0.884 197 G HN 0.354 nan 8.290 nan 0.000 0.549 198 P HA 0.273 nan 4.420 nan 0.000 0.285 198 P C -0.745 176.484 177.300 -0.119 0.000 1.259 198 P CA -0.331 62.753 63.100 -0.027 0.000 0.794 198 P CB 1.804 33.593 31.700 0.148 0.000 0.940 199 V N 4.659 124.454 119.914 -0.198 0.000 2.304 199 V HA 0.179 4.299 4.120 -0.000 0.000 0.278 199 V C 0.236 176.250 176.094 -0.132 0.000 1.018 199 V CA -0.615 61.536 62.300 -0.248 0.000 0.814 199 V CB 1.678 33.190 31.823 -0.519 0.000 1.021 199 V HN 0.280 nan 8.190 nan 0.000 0.440 200 V N 4.209 124.083 119.914 -0.067 0.000 2.398 200 V HA 0.462 4.582 4.120 -0.000 0.000 0.286 200 V C -0.160 175.915 176.094 -0.032 0.000 1.026 200 V CA -0.342 61.921 62.300 -0.062 0.000 0.868 200 V CB 1.628 33.419 31.823 -0.054 0.000 0.982 200 V HN 0.942 nan 8.190 nan 0.000 0.443 201 c N 3.792 122.370 118.600 -0.036 0.000 2.364 201 c HA 0.464 5.034 4.570 -0.000 0.000 0.324 201 c C 0.716 174.795 174.090 -0.017 0.000 1.234 201 c CA -1.127 55.193 56.329 -0.016 0.000 1.417 201 c CB -0.001 42.502 42.510 -0.012 0.000 2.101 201 c HN 1.058 nan 8.230 nan 0.000 0.466 202 N N 1.664 120.360 118.700 -0.006 0.000 2.740 202 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 202 N C 1.012 176.512 175.510 -0.016 0.000 1.062 202 N CA 0.691 53.737 53.050 -0.006 0.000 0.704 202 N CB -0.848 37.636 38.487 -0.006 0.000 0.968 202 N HN 1.532 nan 8.380 nan 0.000 0.547 203 G N -0.851 107.936 108.800 -0.021 0.000 2.155 203 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.257 203 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.257 203 G C -0.045 174.808 174.900 -0.080 0.000 0.983 203 G CA 1.201 46.276 45.100 -0.041 0.000 0.676 203 G HN 0.641 nan 8.290 nan 0.000 0.528 210 Q N 2.207 121.973 119.800 -0.056 0.000 2.392 210 Q HA 0.526 4.866 4.340 -0.000 0.000 0.219 210 Q C 0.572 176.566 176.000 -0.010 0.000 0.895 210 Q CA 0.867 56.658 55.803 -0.020 0.000 0.929 210 Q CB 1.683 30.412 28.738 -0.015 0.000 1.077 210 Q HN 0.777 nan 8.270 nan 0.000 0.532 211 G N -0.009 108.748 108.800 -0.071 0.000 2.692 211 G HA2 0.653 4.613 3.960 -0.000 0.000 0.291 211 G HA3 0.653 4.613 3.960 -0.000 0.000 0.291 211 G C -1.441 173.361 174.900 -0.163 0.000 1.423 211 G CA -0.582 44.468 45.100 -0.083 0.000 0.843 211 G HN 0.017 nan 8.290 nan 0.000 0.486 212 I N 0.803 121.319 120.570 -0.091 0.000 2.436 212 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 212 I C 0.055 176.184 176.117 0.020 0.000 1.010 212 I CA -1.066 60.188 61.300 -0.077 0.000 1.098 212 I CB 2.305 40.284 38.000 -0.036 0.000 1.266 212 I HN 0.157 nan 8.210 nan 0.000 0.434 213 V N 5.192 125.106 119.914 -0.001 0.000 2.540 213 V HA -0.005 4.115 4.120 -0.000 0.000 0.297 213 V C 0.778 177.043 176.094 0.286 0.000 1.024 213 V CA 0.781 63.240 62.300 0.266 0.000 1.105 213 V CB 0.861 32.790 31.823 0.177 0.000 0.938 213 V HN 0.986 nan 8.190 nan 0.000 0.482 214 S N 4.830 120.751 115.700 0.368 0.000 3.597 214 S HA 0.351 4.821 4.470 -0.000 0.000 0.206 214 S C -0.147 174.734 174.600 0.469 0.000 0.948 214 S CA -0.022 58.454 58.200 0.459 0.000 0.863 214 S CB 0.599 64.052 63.200 0.421 0.000 1.015 214 S HN 0.873 nan 8.310 nan 0.000 0.616 215 W N 0.484 121.828 121.300 0.072 0.000 2.988 215 W HA 0.683 5.343 4.660 -0.000 0.000 0.355 215 W C -0.496 175.973 176.519 -0.082 0.000 1.233 215 W CA -0.532 56.809 57.345 -0.008 0.000 1.176 215 W CB 0.427 29.852 29.460 -0.058 0.000 1.477 215 W HN 0.683 nan 8.180 nan 0.000 0.582 216 G N 0.024 108.949 108.800 0.208 0.000 2.368 216 G HA2 0.480 4.440 3.960 -0.000 0.000 0.293 216 G HA3 0.480 4.440 3.960 -0.000 0.000 0.293 216 G C -2.480 172.674 174.900 0.424 0.000 1.467 216 G CA -0.846 44.278 45.100 0.041 0.000 0.804 216 G HN 0.429 nan 8.290 nan 0.000 0.535 220 c N 0.906 119.579 118.600 0.122 0.000 3.206 220 c HA 0.781 5.351 4.570 -0.000 0.000 0.206 220 c C -0.353 173.792 174.090 0.091 0.000 1.836 220 c CA -0.308 56.085 56.329 0.107 0.000 1.382 220 c CB -2.241 40.328 42.510 0.098 0.000 2.405 220 c HN 0.563 nan 8.230 nan 0.000 0.516 221 L N 0.103 121.371 121.223 0.075 0.000 3.076 221 L HA 0.238 4.578 4.340 -0.000 0.000 0.240 221 L C -2.870 174.026 176.870 0.044 0.000 0.982 221 L CA -1.035 53.843 54.840 0.064 0.000 1.030 221 L CB 1.642 43.753 42.059 0.087 0.000 1.560 221 L HN -0.053 nan 8.230 nan 0.000 0.432 222 P HA 0.078 nan 4.420 nan 0.000 0.266 222 P C -0.103 177.187 177.300 -0.016 0.000 1.195 222 P CA 0.384 63.492 63.100 0.014 0.000 0.768 222 P CB 0.367 32.074 31.700 0.013 0.000 0.838 223 D N 1.355 121.727 120.400 -0.047 0.000 2.837 223 D HA -0.173 4.467 4.640 -0.000 0.000 0.230 223 D C -0.658 175.502 176.300 -0.233 0.000 1.152 223 D CA 0.826 54.755 54.000 -0.118 0.000 0.736 223 D CB -1.125 39.619 40.800 -0.093 0.000 1.084 223 D HN 0.466 nan 8.370 nan 0.000 0.429 224 N N 0.893 119.478 118.700 -0.190 0.000 2.726 224 N HA 0.159 4.899 4.740 -0.000 0.000 0.253 224 N C -2.472 172.983 175.510 -0.091 0.000 1.530 224 N CA -0.612 52.296 53.050 -0.236 0.000 0.772 224 N CB 1.955 40.446 38.487 0.007 0.000 1.220 224 N HN 0.179 nan 8.380 nan 0.000 0.508 225 P HA 0.190 nan 4.420 nan 0.000 0.277 225 P C -0.572 176.651 177.300 -0.129 0.000 1.276 225 P CA -0.115 62.924 63.100 -0.102 0.000 0.788 225 P CB 1.153 32.764 31.700 -0.149 0.000 1.114 226 D N -0.601 119.646 120.400 -0.256 0.000 2.304 226 D HA 0.270 4.909 4.640 -0.000 0.000 0.250 226 D C -0.324 175.498 176.300 -0.798 0.000 1.107 226 D CA -0.029 53.689 54.000 -0.470 0.000 0.885 226 D CB 0.920 41.439 40.800 -0.469 0.000 1.192 226 D HN 0.106 nan 8.370 nan 0.000 0.436 227 V N 2.192 121.537 119.914 -0.948 0.000 2.680 227 V HA 0.630 4.750 4.120 -0.000 0.000 0.309 227 V C -1.738 173.936 176.094 -0.701 0.000 1.052 227 V CA -0.455 61.291 62.300 -0.924 0.000 0.908 227 V CB 1.253 32.409 31.823 -1.112 0.000 1.001 227 V HN 0.347 nan 8.190 nan 0.000 0.431 228 Y N 1.397 121.598 120.300 -0.165 0.000 2.536 228 Y HA 0.640 5.190 4.550 -0.000 0.000 0.347 228 Y C 0.758 176.661 175.900 0.006 0.000 1.000 228 Y CA -1.090 56.978 58.100 -0.054 0.000 1.051 228 Y CB 1.942 40.379 38.460 -0.039 0.000 1.259 228 Y HN 0.677 nan 8.280 nan 0.000 0.468 229 T N 2.645 117.327 114.554 0.215 0.000 2.799 229 T HA 0.064 4.414 4.350 -0.000 0.000 0.296 229 T C 0.233 175.032 174.700 0.166 0.000 0.947 229 T CA -0.508 61.682 62.100 0.151 0.000 1.141 229 T CB 0.069 68.962 68.868 0.041 0.000 0.891 229 T HN 0.297 nan 8.240 nan 0.000 0.533 230 K N 4.059 124.582 120.400 0.204 0.000 2.166 230 K HA 0.093 4.413 4.320 -0.000 0.000 0.273 230 K C 0.983 177.739 176.600 0.261 0.000 1.095 230 K CA -0.182 56.213 56.287 0.181 0.000 0.985 230 K CB 0.003 32.580 32.500 0.128 0.000 1.172 230 K HN 0.410 nan 8.250 nan 0.000 0.401 231 V N 2.668 122.702 119.914 0.201 0.000 2.594 231 V HA -0.304 3.816 4.120 -0.000 0.000 0.253 231 V C 2.261 178.494 176.094 0.232 0.000 1.069 231 V CA 1.764 64.215 62.300 0.252 0.000 1.082 231 V CB -0.839 31.050 31.823 0.110 0.000 0.680 231 V HN 0.921 nan 8.190 nan 0.000 0.469 232 c N -0.114 118.558 118.600 0.119 0.000 2.422 232 c HA -0.033 4.537 4.570 -0.000 0.000 0.286 232 c C 2.116 176.214 174.090 0.015 0.000 1.412 232 c CA 0.369 56.734 56.329 0.060 0.000 1.786 232 c CB -1.615 40.911 42.510 0.026 0.000 1.835 232 c HN 0.556 nan 8.230 nan 0.000 0.533 233 N N -0.124 118.544 118.700 -0.053 0.000 2.461 233 N HA 0.083 4.823 4.740 -0.000 0.000 0.188 233 N C 0.476 175.715 175.510 -0.452 0.000 1.134 233 N CA 0.763 53.638 53.050 -0.291 0.000 0.878 233 N CB -0.287 37.916 38.487 -0.473 0.000 0.972 233 N HN 0.768 nan 8.380 nan 0.000 0.456 234 Y N -1.357 118.991 120.300 0.079 0.000 2.557 234 Y HA 0.249 4.799 4.550 -0.000 0.000 0.247 234 Y C 1.749 177.773 175.900 0.206 0.000 1.164 234 Y CA -0.248 57.958 58.100 0.176 0.000 1.218 234 Y CB 0.311 38.891 38.460 0.199 0.000 1.210 234 Y HN -0.199 nan 8.280 nan 0.000 0.529 235 V N 0.106 120.140 119.914 0.202 0.000 2.343 235 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 235 V C 1.700 177.849 176.094 0.092 0.000 1.051 235 V CA 2.212 64.586 62.300 0.123 0.000 1.036 235 V CB -0.237 31.622 31.823 0.059 0.000 0.654 235 V HN 0.384 nan 8.190 nan 0.000 0.451 236 D N -1.301 119.156 120.400 0.094 0.000 2.144 236 D HA -0.205 4.435 4.640 -0.000 0.000 0.200 236 D C 1.744 178.103 176.300 0.098 0.000 0.978 236 D CA 1.321 55.362 54.000 0.068 0.000 0.833 236 D CB -0.246 40.593 40.800 0.065 0.000 0.961 236 D HN 0.647 nan 8.370 nan 0.000 0.470 237 W N 2.016 123.350 121.300 0.057 0.000 2.333 237 W HA -0.159 4.501 4.660 -0.000 0.000 0.316 237 W C 2.141 178.673 176.519 0.021 0.000 1.215 237 W CA 1.264 58.657 57.345 0.080 0.000 1.278 237 W CB -0.565 29.039 29.460 0.239 0.000 1.154 237 W HN -0.141 nan 8.180 nan 0.000 0.486 238 I N 0.391 120.913 120.570 -0.080 0.000 2.127 238 I HA -0.402 3.768 4.170 -0.000 0.000 0.241 238 I C 2.913 178.782 176.117 -0.413 0.000 1.075 238 I CA 2.299 63.390 61.300 -0.349 0.000 1.334 238 I CB -1.613 36.339 38.000 -0.081 0.000 1.040 238 I HN 0.270 nan 8.210 nan 0.000 0.405 239 Q N 0.569 120.228 119.800 -0.235 0.000 2.077 239 Q HA -0.303 4.037 4.340 -0.000 0.000 0.206 239 Q C 1.827 177.673 176.000 -0.256 0.000 0.989 239 Q CA 2.319 57.989 55.803 -0.220 0.000 0.853 239 Q CB -1.059 27.608 28.738 -0.118 0.000 0.907 239 Q HN 0.530 nan 8.270 nan 0.000 0.418 240 D N -0.509 119.751 120.400 -0.234 0.000 2.178 240 D HA -0.064 4.576 4.640 -0.000 0.000 0.202 240 D C 1.942 178.057 176.300 -0.308 0.000 0.974 240 D CA 1.765 55.638 54.000 -0.212 0.000 0.841 240 D CB -0.333 40.387 40.800 -0.134 0.000 0.953 240 D HN 0.556 nan 8.370 nan 0.000 0.478 241 T N 1.259 115.508 114.554 -0.509 0.000 2.857 241 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 241 T C 1.966 176.311 174.700 -0.591 0.000 1.048 241 T CA 0.278 62.037 62.100 -0.568 0.000 1.139 241 T CB 0.142 68.455 68.868 -0.926 0.000 0.874 241 T HN 0.074 nan 8.240 nan 0.000 0.455 242 I N 2.027 122.151 120.570 -0.743 0.000 2.179 242 I HA -0.108 4.062 4.170 -0.000 0.000 0.242 242 I C 2.979 178.884 176.117 -0.353 0.000 1.088 242 I CA 1.193 61.972 61.300 -0.868 0.000 1.357 242 I CB -1.772 35.767 38.000 -0.768 0.000 1.051 242 I HN 0.178 nan 8.210 nan 0.000 0.409 243 A N 1.131 123.796 122.820 -0.257 0.000 1.892 243 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 243 A C 2.429 179.967 177.584 -0.076 0.000 1.188 243 A CA 2.327 54.286 52.037 -0.130 0.000 0.631 243 A CB -0.886 18.044 19.000 -0.117 0.000 0.822 243 A HN 0.448 nan 8.150 nan 0.000 0.447 244 A N -0.540 122.224 122.820 -0.093 0.000 2.206 244 A HA 0.230 4.550 4.320 -0.000 0.000 0.211 244 A C 0.645 178.238 177.584 0.015 0.000 1.158 244 A CA 0.908 52.922 52.037 -0.040 0.000 0.761 244 A CB -0.723 18.245 19.000 -0.052 0.000 0.801 244 A HN 0.934 nan 8.150 nan 0.000 0.473 245 N N 0.000 118.735 118.700 0.058 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.155 53.050 0.175 0.000 0.885 245 N CB 0.000 38.593 38.487 0.176 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667