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 2mev_1_3 DATA FIRST_RESID 1 DATA SEQUENCE SPIPVTIREH AGTWYSTLPD STVPIYGKTP VAPANYMVGE YKDFLEIAQI DATA SEQUENCE PTFIGNKVPN AVPYIEASNT AVKTQPLAVY QVTLSCSCLA NTFLAALSRN DATA SEQUENCE FAQYRGSLVY TFVFTGTAMM KGKFLIAYTP PGAGKPTSRD QAMQATYAIW DATA SEQUENCE DLGLNSSYSF TVPFISPTHF RMVGTDQANI TNVDGWVTVW QLTPLTYPPG DATA SEQUENCE CPTSAKILTM VSAGKDFSLK MPISPAPWSP Q 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 P HA 0.457 nan 4.420 nan 0.000 0.271 2 P C -0.554 176.749 177.300 0.005 0.000 1.216 2 P CA -0.298 62.805 63.100 0.005 0.000 0.776 2 P CB 0.216 31.919 31.700 0.005 0.000 0.881 3 I N 4.045 124.618 120.570 0.005 0.000 2.416 3 I HA 0.175 4.345 4.170 -0.000 0.000 0.288 3 I C -1.668 174.453 176.117 0.006 0.000 1.051 3 I CA -2.878 58.425 61.300 0.005 0.000 1.375 3 I CB -0.354 37.650 38.000 0.006 0.000 1.407 3 I HN 0.318 nan 8.210 nan 0.000 0.516 4 P HA 0.291 nan 4.420 nan 0.000 0.276 4 P C -0.597 176.707 177.300 0.006 0.000 1.243 4 P CA -0.068 63.035 63.100 0.005 0.000 0.768 4 P CB 1.138 32.840 31.700 0.003 0.000 0.856 5 V N 0.034 119.952 119.914 0.007 0.000 2.914 5 V HA 0.686 4.806 4.120 -0.000 0.000 0.314 5 V C -0.308 175.789 176.094 0.006 0.000 1.084 5 V CA -0.618 61.687 62.300 0.009 0.000 0.963 5 V CB 1.948 33.779 31.823 0.013 0.000 1.025 5 V HN 0.462 nan 8.190 nan 0.000 0.432 6 T N 4.787 119.344 114.554 0.005 0.000 2.756 6 T HA 0.582 4.932 4.350 -0.000 0.000 0.290 6 T C -0.035 174.664 174.700 -0.001 0.000 0.985 6 T CA -0.024 62.075 62.100 -0.001 0.000 0.955 6 T CB 0.568 69.431 68.868 -0.007 0.000 0.930 6 T HN 0.619 nan 8.240 nan 0.000 0.451 7 I N 4.027 124.596 120.570 -0.001 0.000 2.396 7 I HA 0.207 4.377 4.170 -0.000 0.000 0.289 7 I C 1.032 177.131 176.117 -0.030 0.000 1.056 7 I CA -0.665 60.636 61.300 0.003 0.000 1.365 7 I CB 0.518 38.526 38.000 0.013 0.000 1.407 7 I HN 0.289 nan 8.210 nan 0.000 0.509 8 R N 5.190 125.657 120.500 -0.056 0.000 2.641 8 R HA 0.007 4.347 4.340 -0.000 0.000 0.269 8 R C 1.420 177.600 176.300 -0.199 0.000 1.074 8 R CA -0.243 55.732 56.100 -0.209 0.000 1.133 8 R CB 0.646 30.686 30.300 -0.435 0.000 1.029 8 R HN 0.603 nan 8.270 nan 0.000 0.488 9 E N 3.081 123.141 120.200 -0.234 0.000 2.130 9 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 9 E C 1.135 177.713 176.600 -0.037 0.000 0.998 9 E CA 1.821 58.152 56.400 -0.114 0.000 0.806 9 E CB -0.745 28.903 29.700 -0.087 0.000 0.738 9 E HN 0.833 nan 8.360 nan 0.000 0.459 10 H N 0.050 119.152 119.070 0.054 0.000 2.556 10 H HA 0.568 5.124 4.556 -0.000 0.000 0.273 10 H C 0.284 175.654 175.328 0.071 0.000 1.030 10 H CA -0.099 55.993 56.048 0.073 0.000 1.156 10 H CB -0.271 29.571 29.762 0.134 0.000 1.326 10 H HN 0.169 nan 8.280 nan 0.000 0.609 11 A N 1.264 124.240 122.820 0.260 0.000 2.584 11 A HA 0.252 4.572 4.320 -0.000 0.000 0.239 11 A C 1.727 179.390 177.584 0.133 0.000 1.043 11 A CA 1.014 53.168 52.037 0.195 0.000 0.756 11 A CB -0.733 18.329 19.000 0.103 0.000 0.963 11 A HN 0.909 nan 8.150 nan 0.000 0.511 12 G N 2.103 110.973 108.800 0.116 0.000 2.199 12 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.254 12 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.254 12 G C 0.525 175.460 174.900 0.058 0.000 0.982 12 G CA 0.619 45.765 45.100 0.077 0.000 0.632 12 G HN 1.280 nan 8.290 nan 0.000 0.529 13 T N -0.000 114.569 114.554 0.025 0.000 2.900 13 T HA 0.375 4.725 4.350 -0.000 0.000 0.307 13 T C -0.220 174.425 174.700 -0.092 0.000 1.065 13 T CA 0.749 62.779 62.100 -0.116 0.000 1.105 13 T CB 1.373 70.000 68.868 -0.401 0.000 0.979 13 T HN 0.568 nan 8.240 nan 0.000 0.544 14 W N 3.053 124.149 121.300 -0.340 0.000 2.532 14 W HA 0.551 5.211 4.660 -0.000 0.000 0.321 14 W C -2.034 174.287 176.519 -0.330 0.000 1.037 14 W CA -1.286 55.935 57.345 -0.206 0.000 1.220 14 W CB 0.748 30.146 29.460 -0.103 0.000 1.361 14 W HN 0.585 nan 8.180 nan 0.000 0.468 15 Y N 5.092 124.932 120.300 -0.767 0.000 2.356 15 Y HA 0.160 4.710 4.550 -0.000 0.000 0.334 15 Y C 1.756 176.889 175.900 -1.279 0.000 0.958 15 Y CA -0.124 57.499 58.100 -0.795 0.000 1.196 15 Y CB 1.764 39.971 38.460 -0.422 0.000 1.137 15 Y HN 0.580 nan 8.280 nan 0.000 0.485 16 S N 0.677 115.608 115.700 -1.281 0.000 2.420 16 S HA -0.192 4.278 4.470 -0.000 0.000 0.237 16 S C 1.312 175.671 174.600 -0.402 0.000 1.023 16 S CA 1.859 59.450 58.200 -1.016 0.000 0.991 16 S CB -0.525 62.386 63.200 -0.481 0.000 0.792 16 S HN 0.785 nan 8.310 nan 0.000 0.488 17 T N -0.829 113.554 114.554 -0.286 0.000 3.228 17 T HA 0.419 4.769 4.350 -0.000 0.000 0.278 17 T C 0.371 174.984 174.700 -0.146 0.000 1.014 17 T CA -0.632 61.374 62.100 -0.157 0.000 0.904 17 T CB -0.289 68.513 68.868 -0.110 0.000 1.110 17 T HN 0.330 nan 8.240 nan 0.000 0.541 18 L N 3.761 124.879 121.223 -0.175 0.000 2.640 18 L HA 0.121 4.461 4.340 -0.000 0.000 0.280 18 L C -1.479 175.323 176.870 -0.113 0.000 1.229 18 L CA -0.544 54.198 54.840 -0.163 0.000 0.919 18 L CB 0.631 42.612 42.059 -0.131 0.000 1.168 18 L HN 0.181 nan 8.230 nan 0.000 0.496 19 P HA 0.184 nan 4.420 nan 0.000 0.225 19 P C -0.977 176.287 177.300 -0.061 0.000 1.768 19 P CA 0.158 63.212 63.100 -0.077 0.000 0.943 19 P CB 0.141 31.793 31.700 -0.079 0.000 1.936 20 D N -0.763 119.609 120.400 -0.046 0.000 2.653 20 D HA 0.271 4.911 4.640 -0.000 0.000 0.258 20 D C -0.742 175.557 176.300 -0.001 0.000 1.252 20 D CA -0.356 53.630 54.000 -0.025 0.000 0.777 20 D CB 1.482 42.263 40.800 -0.032 0.000 1.339 20 D HN 0.032 nan 8.370 nan 0.000 0.422 21 S N 0.122 115.827 115.700 0.009 0.000 2.693 21 S HA 0.757 5.227 4.470 -0.000 0.000 0.276 21 S C 0.191 174.814 174.600 0.038 0.000 1.192 21 S CA -0.299 57.916 58.200 0.024 0.000 0.994 21 S CB 1.760 64.971 63.200 0.017 0.000 1.012 21 S HN 0.445 nan 8.310 nan 0.000 0.550 22 T N -0.622 113.960 114.554 0.047 0.000 2.735 22 T HA 0.512 4.862 4.350 -0.000 0.000 0.262 22 T C -0.816 173.910 174.700 0.043 0.000 0.955 22 T CA -0.667 61.467 62.100 0.055 0.000 1.022 22 T CB 0.729 69.644 68.868 0.077 0.000 1.455 22 T HN 0.601 nan 8.240 nan 0.000 0.583 23 V N 4.056 123.996 119.914 0.043 0.000 2.521 23 V HA 0.316 4.436 4.120 -0.000 0.000 0.286 23 V C -1.794 174.323 176.094 0.038 0.000 1.034 23 V CA -1.060 61.262 62.300 0.036 0.000 1.045 23 V CB 0.267 32.111 31.823 0.034 0.000 0.974 23 V HN 0.695 nan 8.190 nan 0.000 0.480 24 P HA 0.386 nan 4.420 nan 0.000 0.286 24 P C 0.363 177.698 177.300 0.059 0.000 1.269 24 P CA -0.311 62.817 63.100 0.047 0.000 0.787 24 P CB 0.967 32.690 31.700 0.038 0.000 0.920 25 I N -1.331 119.288 120.570 0.083 0.000 4.181 25 I HA 0.315 4.485 4.170 -0.000 0.000 0.331 25 I C -0.189 176.051 176.117 0.205 0.000 1.312 25 I CA -0.061 61.302 61.300 0.105 0.000 1.146 25 I CB 0.174 38.218 38.000 0.074 0.000 1.074 25 I HN 0.120 nan 8.210 nan 0.000 0.402 26 Y N 2.799 123.100 120.300 0.002 0.000 2.490 26 Y HA 0.622 5.172 4.550 -0.000 0.000 0.346 26 Y C 0.855 176.756 175.900 0.001 0.000 1.023 26 Y CA -0.989 57.112 58.100 0.001 0.000 1.142 26 Y CB 0.533 38.994 38.460 0.001 0.000 1.126 26 Y HN 0.143 nan 8.280 nan 0.000 0.647 27 G N 1.302 110.079 108.800 -0.040 0.000 2.684 27 G HA2 0.142 4.102 3.960 -0.000 0.000 0.255 27 G HA3 0.142 4.102 3.960 -0.000 0.000 0.255 27 G C -0.017 174.798 174.900 -0.143 0.000 1.219 27 G CA -0.269 44.791 45.100 -0.067 0.000 0.901 27 G HN 0.658 nan 8.290 nan 0.000 0.548 28 K N -1.511 118.837 120.400 -0.086 0.000 3.069 28 K HA -0.156 4.164 4.320 -0.000 0.000 0.267 28 K C -0.015 176.527 176.600 -0.096 0.000 1.082 28 K CA 0.849 57.086 56.287 -0.083 0.000 0.782 28 K CB -1.491 30.954 32.500 -0.092 0.000 1.230 28 K HN 0.492 nan 8.250 nan 0.000 0.488 29 T N 2.760 117.264 114.554 -0.082 0.000 2.723 29 T HA 0.251 4.601 4.350 -0.000 0.000 0.297 29 T C -1.589 173.102 174.700 -0.016 0.000 0.925 29 T CA -0.994 61.072 62.100 -0.057 0.000 1.030 29 T CB 0.895 69.762 68.868 -0.002 0.000 0.905 29 T HN 0.127 nan 8.240 nan 0.000 0.502 30 P HA 0.404 nan 4.420 nan 0.000 0.278 30 P C -0.316 176.991 177.300 0.011 0.000 1.238 30 P CA -0.455 62.644 63.100 -0.003 0.000 0.794 30 P CB 0.968 32.664 31.700 -0.007 0.000 0.955 31 V N 1.440 121.362 119.914 0.013 0.000 3.262 31 V HA 0.494 4.614 4.120 -0.000 0.000 0.313 31 V C 0.456 176.565 176.094 0.024 0.000 1.070 31 V CA -0.620 61.692 62.300 0.020 0.000 1.049 31 V CB 1.419 33.251 31.823 0.015 0.000 1.157 31 V HN 0.852 nan 8.190 nan 0.000 0.454 32 A N 3.397 126.236 122.820 0.031 0.000 2.309 32 A HA 0.655 4.975 4.320 -0.000 0.000 0.290 32 A C -2.313 175.303 177.584 0.053 0.000 1.206 32 A CA -1.336 50.727 52.037 0.042 0.000 0.850 32 A CB -0.227 18.804 19.000 0.051 0.000 1.118 32 A HN 0.696 nan 8.150 nan 0.000 0.523 33 P HA 0.174 nan 4.420 nan 0.000 0.261 33 P C 0.224 177.589 177.300 0.108 0.000 1.173 33 P CA 0.667 63.805 63.100 0.063 0.000 0.760 33 P CB 0.814 32.553 31.700 0.065 0.000 0.783 34 A N 2.924 125.765 122.820 0.035 0.000 2.616 34 A HA 0.120 4.440 4.320 -0.000 0.000 0.294 34 A C 1.099 178.530 177.584 -0.255 0.000 1.091 34 A CA -0.267 51.722 52.037 -0.080 0.000 0.971 34 A CB -0.940 17.998 19.000 -0.104 0.000 1.222 34 A HN 0.654 nan 8.150 nan 0.000 0.521 35 N N -0.948 117.704 118.700 -0.081 0.000 2.521 35 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 35 N C 1.172 176.626 175.510 -0.092 0.000 1.146 35 N CA 1.276 54.278 53.050 -0.080 0.000 0.893 35 N CB -0.661 37.826 38.487 -0.000 0.000 0.975 35 N HN 0.694 nan 8.380 nan 0.000 0.451 36 Y N -2.047 118.250 120.300 -0.005 0.000 2.523 36 Y HA 0.372 4.922 4.550 -0.000 0.000 0.279 36 Y C 0.844 176.742 175.900 -0.004 0.000 1.139 36 Y CA -0.853 57.244 58.100 -0.004 0.000 1.296 36 Y CB -0.104 38.354 38.460 -0.003 0.000 1.045 36 Y HN -0.053 nan 8.280 nan 0.000 0.538 37 M N 2.559 121.672 119.600 -0.811 0.000 2.252 37 M HA 0.204 4.684 4.480 -0.000 0.000 0.329 37 M C 0.080 176.258 176.300 -0.203 0.000 1.101 37 M CA 0.088 55.062 55.300 -0.544 0.000 1.117 37 M CB 1.016 33.291 32.600 -0.543 0.000 1.563 37 M HN 0.269 nan 8.290 nan 0.000 0.445 38 V N -0.704 119.147 119.914 -0.105 0.000 3.156 38 V HA 0.958 5.078 4.120 -0.000 0.000 0.310 38 V C 0.554 176.630 176.094 -0.030 0.000 1.234 38 V CA -0.304 61.968 62.300 -0.047 0.000 1.065 38 V CB 1.103 32.921 31.823 -0.007 0.000 1.088 38 V HN 1.056 nan 8.190 nan 0.000 0.451 39 G N 0.497 109.292 108.800 -0.007 0.000 2.176 39 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.252 39 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.252 39 G C -0.005 174.916 174.900 0.036 0.000 1.024 39 G CA 0.808 45.919 45.100 0.019 0.000 0.755 39 G HN 1.617 nan 8.290 nan 0.000 0.507 40 E N -0.177 120.024 120.200 0.002 0.000 2.313 40 E HA 0.688 5.038 4.350 -0.000 0.000 0.272 40 E C 0.159 176.791 176.600 0.054 0.000 1.038 40 E CA -1.158 55.228 56.400 -0.023 0.000 0.863 40 E CB 0.542 30.192 29.700 -0.084 0.000 1.060 40 E HN 0.881 nan 8.360 nan 0.000 0.402 41 Y N 0.263 120.523 120.300 -0.066 0.000 2.602 41 Y HA 0.558 5.108 4.550 -0.000 0.000 0.342 41 Y C -0.130 175.709 175.900 -0.102 0.000 1.029 41 Y CA -1.137 56.919 58.100 -0.073 0.000 1.080 41 Y CB 1.749 40.170 38.460 -0.064 0.000 1.284 41 Y HN 0.486 nan 8.280 nan 0.000 0.485 42 K N -0.314 120.119 120.400 0.056 0.000 2.491 42 K HA 0.149 4.469 4.320 -0.000 0.000 0.211 42 K C -0.920 175.626 176.600 -0.089 0.000 1.210 42 K CA 0.044 56.280 56.287 -0.086 0.000 1.003 42 K CB 0.926 33.392 32.500 -0.058 0.000 1.009 42 K HN 0.653 nan 8.250 nan 0.000 0.577 43 D N -0.680 119.731 120.400 0.018 0.000 2.787 43 D HA 0.153 4.793 4.640 -0.000 0.000 0.246 43 D C 0.225 176.592 176.300 0.112 0.000 1.150 43 D CA -0.589 53.411 54.000 0.000 0.000 0.864 43 D CB 1.089 41.908 40.800 0.031 0.000 1.481 43 D HN -0.225 nan 8.370 nan 0.000 0.509 44 F N 1.815 121.909 119.950 0.241 0.000 2.202 44 F HA -0.069 4.458 4.527 -0.000 0.000 0.301 44 F C 2.261 178.142 175.800 0.136 0.000 1.082 44 F CA 0.641 58.788 58.000 0.246 0.000 1.313 44 F CB -0.311 38.845 39.000 0.260 0.000 1.024 44 F HN 0.403 nan 8.300 nan 0.000 0.495 45 L N -0.564 120.811 121.223 0.253 0.000 2.265 45 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 45 L C 2.289 179.212 176.870 0.088 0.000 1.117 45 L CA 1.156 56.091 54.840 0.158 0.000 0.782 45 L CB -0.618 41.507 42.059 0.110 0.000 0.914 45 L HN 0.168 nan 8.230 nan 0.000 0.441 46 E N 0.657 120.897 120.200 0.067 0.000 2.153 46 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 46 E C 1.911 178.464 176.600 -0.079 0.000 0.988 46 E CA 1.315 57.713 56.400 -0.003 0.000 0.811 46 E CB 0.105 29.814 29.700 0.015 0.000 0.746 46 E HN 0.691 nan 8.360 nan 0.000 0.466 47 I N -4.259 116.247 120.570 -0.107 0.000 4.082 47 I HA 0.373 4.543 4.170 -0.000 0.000 0.337 47 I C 1.699 177.787 176.117 -0.047 0.000 1.352 47 I CA 0.093 61.265 61.300 -0.214 0.000 1.097 47 I CB 0.658 38.328 38.000 -0.550 0.000 1.048 47 I HN -0.109 nan 8.210 nan 0.000 0.393 48 A N 0.960 123.852 122.820 0.119 0.000 2.209 48 A HA -0.010 4.310 4.320 -0.000 0.000 0.212 48 A C 2.112 179.663 177.584 -0.055 0.000 1.158 48 A CA 0.838 52.964 52.037 0.148 0.000 0.742 48 A CB -0.430 18.621 19.000 0.084 0.000 0.790 48 A HN 0.602 nan 8.150 nan 0.000 0.472 49 Q N -0.700 119.055 119.800 -0.075 0.000 2.424 49 Q HA 0.176 4.516 4.340 -0.000 0.000 0.204 49 Q C -0.295 175.618 176.000 -0.145 0.000 0.933 49 Q CA 0.182 55.911 55.803 -0.124 0.000 0.929 49 Q CB 0.173 28.855 28.738 -0.092 0.000 1.037 49 Q HN 0.660 nan 8.270 nan 0.000 0.511 50 I N 3.982 124.463 120.570 -0.148 0.000 2.396 50 I HA 0.100 4.270 4.170 -0.000 0.000 0.289 50 I C -2.016 173.983 176.117 -0.197 0.000 1.056 50 I CA -1.982 59.213 61.300 -0.176 0.000 1.365 50 I CB 0.780 38.656 38.000 -0.206 0.000 1.407 50 I HN -0.124 nan 8.210 nan 0.000 0.509 51 P HA 0.127 nan 4.420 nan 0.000 0.271 51 P C -0.498 176.587 177.300 -0.360 0.000 1.216 51 P CA -0.129 62.798 63.100 -0.288 0.000 0.771 51 P CB 0.799 32.327 31.700 -0.288 0.000 0.864 52 T N -0.507 113.833 114.554 -0.357 0.000 2.926 52 T HA 0.598 4.948 4.350 -0.000 0.000 0.289 52 T C -0.125 174.329 174.700 -0.410 0.000 1.054 52 T CA -0.786 61.068 62.100 -0.410 0.000 1.015 52 T CB 0.661 69.422 68.868 -0.178 0.000 1.167 52 T HN 0.086 nan 8.240 nan 0.000 0.526 53 F N 0.715 120.611 119.950 -0.091 0.000 2.456 53 F HA 0.427 4.954 4.527 -0.000 0.000 0.358 53 F C 0.760 176.490 175.800 -0.117 0.000 1.095 53 F CA -0.964 56.980 58.000 -0.094 0.000 1.216 53 F CB 0.427 39.395 39.000 -0.055 0.000 1.125 53 F HN 0.293 nan 8.300 nan 0.000 0.549 54 I N 2.574 123.188 120.570 0.073 0.000 2.474 54 I HA 0.253 4.423 4.170 -0.000 0.000 0.287 54 I C 0.795 176.925 176.117 0.022 0.000 1.048 54 I CA -0.294 60.982 61.300 -0.040 0.000 1.383 54 I CB 0.863 38.758 38.000 -0.176 0.000 1.412 54 I HN 0.659 nan 8.210 nan 0.000 0.531 55 G N 4.421 113.224 108.800 0.005 0.000 2.320 55 G HA2 0.369 4.329 3.960 -0.000 0.000 0.300 55 G HA3 0.369 4.329 3.960 -0.000 0.000 0.300 55 G C -0.657 174.262 174.900 0.032 0.000 1.126 55 G CA -0.460 44.637 45.100 -0.005 0.000 0.896 55 G HN 0.686 nan 8.290 nan 0.000 0.436 56 N N 0.964 119.663 118.700 -0.001 0.000 2.405 56 N HA 0.461 5.201 4.740 -0.000 0.000 0.299 56 N C 0.100 175.591 175.510 -0.032 0.000 1.075 56 N CA -0.776 52.290 53.050 0.027 0.000 0.884 56 N CB 1.676 40.178 38.487 0.025 0.000 1.194 56 N HN 0.519 nan 8.380 nan 0.000 0.491 57 K N -0.367 120.032 120.400 -0.001 0.000 3.218 57 K HA -0.136 4.184 4.320 -0.000 0.000 0.276 57 K C -0.983 175.607 176.600 -0.017 0.000 1.173 57 K CA -0.008 56.270 56.287 -0.015 0.000 0.812 57 K CB -1.382 31.096 32.500 -0.036 0.000 1.275 57 K HN 0.303 nan 8.250 nan 0.000 0.504 58 V N 1.441 121.352 119.914 -0.004 0.000 2.814 58 V HA -0.055 4.065 4.120 -0.000 0.000 0.307 58 V C -0.506 175.585 176.094 -0.005 0.000 1.089 58 V CA 0.283 62.579 62.300 -0.006 0.000 1.212 58 V CB 0.708 32.535 31.823 0.006 0.000 0.912 58 V HN 0.311 nan 8.190 nan 0.000 0.497 59 P HA 0.131 nan 4.420 nan 0.000 0.258 59 P C -0.090 177.199 177.300 -0.018 0.000 1.416 59 P CA -0.041 63.052 63.100 -0.012 0.000 0.927 59 P CB -0.070 31.627 31.700 -0.006 0.000 1.444 60 N N 0.614 119.300 118.700 -0.024 0.000 2.671 60 N HA 0.319 5.059 4.740 -0.000 0.000 0.303 60 N C 0.205 175.680 175.510 -0.059 0.000 1.351 60 N CA -0.310 52.720 53.050 -0.033 0.000 0.991 60 N CB 0.271 38.742 38.487 -0.027 0.000 1.307 60 N HN 0.085 nan 8.380 nan 0.000 0.512 61 A N 0.768 123.552 122.820 -0.061 0.000 2.565 61 A HA 0.287 4.607 4.320 -0.000 0.000 0.237 61 A C 0.451 177.944 177.584 -0.152 0.000 1.053 61 A CA -0.032 51.951 52.037 -0.090 0.000 0.755 61 A CB -0.048 18.915 19.000 -0.061 0.000 0.980 61 A HN 0.255 nan 8.150 nan 0.000 0.506 62 V N 0.536 120.303 119.914 -0.244 0.000 2.789 62 V HA 0.677 4.797 4.120 -0.000 0.000 0.311 62 V C -2.245 173.567 176.094 -0.471 0.000 1.073 62 V CA -1.682 60.337 62.300 -0.468 0.000 0.921 62 V CB 2.109 33.442 31.823 -0.817 0.000 1.009 62 V HN 0.705 nan 8.190 nan 0.000 0.426 63 P HA 0.167 nan 4.420 nan 0.000 0.258 63 P C -0.719 176.532 177.300 -0.083 0.000 1.403 63 P CA 0.522 63.452 63.100 -0.284 0.000 0.826 63 P CB -0.646 30.711 31.700 -0.571 0.000 1.414 64 Y N -1.082 119.231 120.300 0.021 0.000 2.670 64 Y HA 0.653 5.203 4.550 -0.000 0.000 0.334 64 Y C -0.367 175.592 175.900 0.098 0.000 1.185 64 Y CA -1.949 56.198 58.100 0.079 0.000 1.053 64 Y CB 0.637 39.121 38.460 0.040 0.000 1.298 64 Y HN -0.204 nan 8.280 nan 0.000 0.459 65 I N -0.949 119.864 120.570 0.406 0.000 2.797 65 I HA 0.772 4.942 4.170 -0.000 0.000 0.307 65 I C -1.139 175.145 176.117 0.279 0.000 1.033 65 I CA -1.051 60.421 61.300 0.286 0.000 1.071 65 I CB 2.423 40.553 38.000 0.217 0.000 1.255 65 I HN 0.733 nan 8.210 nan 0.000 0.445 66 E N 2.522 122.841 120.200 0.199 0.000 2.158 66 E HA 0.658 5.008 4.350 -0.000 0.000 0.271 66 E C -0.868 175.826 176.600 0.156 0.000 0.911 66 E CA -0.803 55.688 56.400 0.152 0.000 0.767 66 E CB 2.076 31.850 29.700 0.124 0.000 1.120 66 E HN 0.796 nan 8.360 nan 0.000 0.405 67 A N 2.496 125.437 122.820 0.201 0.000 2.304 67 A HA 0.639 4.959 4.320 -0.000 0.000 0.301 67 A C -0.124 177.573 177.584 0.188 0.000 1.132 67 A CA -0.457 51.748 52.037 0.280 0.000 0.819 67 A CB 0.817 20.118 19.000 0.502 0.000 1.094 67 A HN 0.619 nan 8.150 nan 0.000 0.492 68 S N 0.568 116.359 115.700 0.152 0.000 2.798 68 S HA 0.457 4.927 4.470 -0.000 0.000 0.312 68 S C 0.114 174.780 174.600 0.109 0.000 1.122 68 S CA -0.434 57.831 58.200 0.109 0.000 0.949 68 S CB 0.990 64.237 63.200 0.078 0.000 1.235 68 S HN 0.798 nan 8.310 nan 0.000 0.552 69 N N 0.389 119.160 118.700 0.118 0.000 2.389 69 N HA 0.160 4.900 4.740 -0.000 0.000 0.237 69 N C -0.437 175.111 175.510 0.063 0.000 1.148 69 N CA -0.148 52.985 53.050 0.138 0.000 0.854 69 N CB -0.467 38.190 38.487 0.284 0.000 1.115 69 N HN 0.808 nan 8.380 nan 0.000 0.492 70 T N -4.009 110.567 114.554 0.037 0.000 3.105 70 T HA 0.680 5.030 4.350 -0.000 0.000 0.321 70 T C -1.149 173.555 174.700 0.006 0.000 1.135 70 T CA -1.004 61.105 62.100 0.014 0.000 1.053 70 T CB 1.359 70.239 68.868 0.021 0.000 1.133 70 T HN 0.206 nan 8.240 nan 0.000 0.463 71 A N 2.919 125.731 122.820 -0.014 0.000 2.540 71 A HA 0.650 4.970 4.320 -0.000 0.000 0.340 71 A C 0.053 177.642 177.584 0.009 0.000 1.424 71 A CA -0.728 51.302 52.037 -0.011 0.000 0.940 71 A CB -0.147 18.819 19.000 -0.056 0.000 1.149 71 A HN 1.036 nan 8.150 nan 0.000 0.505 72 V N 3.655 123.594 119.914 0.042 0.000 2.368 72 V HA 0.121 4.241 4.120 -0.000 0.000 0.266 72 V C 1.417 177.565 176.094 0.091 0.000 1.045 72 V CA -0.379 61.950 62.300 0.048 0.000 0.899 72 V CB 0.539 32.391 31.823 0.049 0.000 1.006 72 V HN 0.997 nan 8.190 nan 0.000 0.470 73 K N 1.736 122.153 120.400 0.028 0.000 2.519 73 K HA -0.123 4.197 4.320 -0.000 0.000 0.196 73 K C 1.255 177.874 176.600 0.032 0.000 1.041 73 K CA 1.543 57.817 56.287 -0.022 0.000 0.954 73 K CB -0.037 32.380 32.500 -0.139 0.000 0.774 73 K HN 0.550 nan 8.250 nan 0.000 0.480 74 T N 0.460 115.083 114.554 0.115 0.000 3.081 74 T HA 0.069 4.419 4.350 -0.000 0.000 0.250 74 T C -0.037 174.815 174.700 0.253 0.000 1.100 74 T CA 0.204 62.399 62.100 0.157 0.000 1.038 74 T CB 0.208 69.110 68.868 0.056 0.000 0.962 74 T HN 0.159 nan 8.240 nan 0.000 0.516 75 Q N 2.800 122.760 119.800 0.268 0.000 2.456 75 Q HA 0.325 4.665 4.340 -0.000 0.000 0.252 75 Q C -2.616 173.352 176.000 -0.053 0.000 1.042 75 Q CA -2.365 53.502 55.803 0.108 0.000 0.766 75 Q CB 1.657 30.442 28.738 0.078 0.000 1.196 75 Q HN 0.301 nan 8.270 nan 0.000 0.504 76 P HA 0.069 nan 4.420 nan 0.000 0.275 76 P C 0.479 177.504 177.300 -0.458 0.000 1.228 76 P CA -0.445 62.067 63.100 -0.981 0.000 0.786 76 P CB 1.344 32.174 31.700 -1.450 0.000 0.927 77 L N 1.384 122.386 121.223 -0.369 0.000 2.240 77 L HA 0.193 4.533 4.340 -0.000 0.000 0.211 77 L C 1.132 177.867 176.870 -0.224 0.000 1.106 77 L CA 1.443 56.178 54.840 -0.174 0.000 0.793 77 L CB -0.846 41.179 42.059 -0.055 0.000 0.927 77 L HN 0.597 nan 8.230 nan 0.000 0.446 78 A N -1.674 120.915 122.820 -0.386 0.000 2.605 78 A HA 0.633 4.953 4.320 -0.000 0.000 0.294 78 A C -1.612 175.606 177.584 -0.610 0.000 1.062 78 A CA -0.160 51.586 52.037 -0.486 0.000 0.682 78 A CB 1.528 20.200 19.000 -0.547 0.000 1.278 78 A HN 0.006 nan 8.150 nan 0.000 0.410 79 V N 1.012 120.577 119.914 -0.582 0.000 2.567 79 V HA 0.753 4.873 4.120 -0.000 0.000 0.298 79 V C -2.016 173.924 176.094 -0.257 0.000 1.047 79 V CA -0.500 61.580 62.300 -0.367 0.000 0.880 79 V CB 0.957 32.653 31.823 -0.211 0.000 1.009 79 V HN 0.835 nan 8.190 nan 0.000 0.429 80 Y N 4.596 124.962 120.300 0.110 0.000 2.341 80 Y HA 0.596 5.146 4.550 -0.000 0.000 0.337 80 Y C 0.639 176.642 175.900 0.171 0.000 1.014 80 Y CA -0.863 57.317 58.100 0.135 0.000 1.111 80 Y CB 1.935 40.460 38.460 0.109 0.000 1.194 80 Y HN 0.638 nan 8.280 nan 0.000 0.462 81 Q N 1.680 121.663 119.800 0.305 0.000 2.259 81 Q HA 0.358 4.698 4.340 -0.000 0.000 0.246 81 Q C -0.647 175.429 176.000 0.128 0.000 0.920 81 Q CA -0.925 54.946 55.803 0.113 0.000 0.895 81 Q CB 1.806 30.549 28.738 0.008 0.000 1.220 81 Q HN 0.444 nan 8.270 nan 0.000 0.439 82 V N 2.455 122.402 119.914 0.055 0.000 2.153 82 V HA 0.153 4.273 4.120 -0.000 0.000 0.250 82 V C -0.060 176.089 176.094 0.092 0.000 1.334 82 V CA 0.228 62.616 62.300 0.147 0.000 1.249 82 V CB -0.098 31.859 31.823 0.224 0.000 1.371 82 V HN 0.789 nan 8.190 nan 0.000 0.498 83 T N 3.808 118.405 114.554 0.072 0.000 3.032 83 T HA 0.424 4.774 4.350 -0.000 0.000 0.312 83 T C 0.454 175.149 174.700 -0.008 0.000 1.078 83 T CA -0.559 61.570 62.100 0.049 0.000 1.028 83 T CB 1.301 70.189 68.868 0.034 0.000 1.091 83 T HN 0.300 nan 8.240 nan 0.000 0.457 84 L N 3.294 124.478 121.223 -0.065 0.000 2.700 84 L HA 0.101 4.441 4.340 -0.000 0.000 0.240 84 L C 1.910 178.734 176.870 -0.076 0.000 1.162 84 L CA 0.442 55.207 54.840 -0.125 0.000 0.874 84 L CB -0.151 41.787 42.059 -0.201 0.000 1.001 84 L HN 0.531 nan 8.230 nan 0.000 0.447 85 S N -1.703 113.976 115.700 -0.035 0.000 2.523 85 S HA 0.043 4.513 4.470 -0.000 0.000 0.217 85 S C 0.782 175.368 174.600 -0.024 0.000 0.996 85 S CA -0.517 57.663 58.200 -0.033 0.000 0.921 85 S CB 0.106 63.302 63.200 -0.007 0.000 0.829 85 S HN 0.509 nan 8.310 nan 0.000 0.495 86 C N 3.876 123.174 119.300 -0.003 0.000 2.502 86 C HA 0.033 4.493 4.460 -0.000 0.000 0.404 86 C C 2.221 177.212 174.990 0.001 0.000 1.409 86 C CA 0.578 59.613 59.018 0.028 0.000 1.648 86 C CB -0.373 27.407 27.740 0.067 0.000 2.571 86 C HN 0.667 nan 8.230 nan 0.000 0.601 87 S N 3.837 119.545 115.700 0.013 0.000 2.447 87 S HA -0.179 4.291 4.470 -0.000 0.000 0.233 87 S C 1.893 176.492 174.600 -0.003 0.000 1.006 87 S CA 1.336 59.528 58.200 -0.012 0.000 0.957 87 S CB -1.175 62.022 63.200 -0.005 0.000 0.773 87 S HN 1.084 nan 8.310 nan 0.000 0.507 88 C N 1.906 121.229 119.300 0.039 0.000 2.398 88 C HA 0.046 4.506 4.460 -0.000 0.000 0.276 88 C C 2.335 177.308 174.990 -0.028 0.000 1.222 88 C CA 0.440 59.490 59.018 0.053 0.000 1.746 88 C CB -1.788 26.053 27.740 0.168 0.000 2.039 88 C HN 0.570 nan 8.230 nan 0.000 0.470 89 L N 1.422 122.608 121.223 -0.062 0.000 2.509 89 L HA 0.153 4.493 4.340 -0.000 0.000 0.222 89 L C 3.053 179.854 176.870 -0.114 0.000 1.123 89 L CA 0.651 55.420 54.840 -0.117 0.000 0.856 89 L CB -0.803 41.168 42.059 -0.148 0.000 0.985 89 L HN 0.403 nan 8.230 nan 0.000 0.456 90 A N 1.178 123.936 122.820 -0.103 0.000 2.038 90 A HA -0.303 4.017 4.320 -0.000 0.000 0.224 90 A C 1.696 179.201 177.584 -0.131 0.000 1.190 90 A CA 2.567 54.523 52.037 -0.135 0.000 0.668 90 A CB -0.708 18.216 19.000 -0.127 0.000 0.820 90 A HN 0.606 nan 8.150 nan 0.000 0.474 91 N N -1.539 117.111 118.700 -0.084 0.000 2.200 91 N HA 0.124 4.864 4.740 -0.000 0.000 0.224 91 N C -0.021 175.476 175.510 -0.022 0.000 1.179 91 N CA 0.501 53.524 53.050 -0.044 0.000 0.877 91 N CB 0.631 39.113 38.487 -0.008 0.000 1.072 91 N HN 0.546 nan 8.380 nan 0.000 0.519 92 T N -2.470 112.044 114.554 -0.065 0.000 2.899 92 T HA 0.069 4.419 4.350 -0.000 0.000 0.295 92 T C 0.946 175.613 174.700 -0.055 0.000 1.033 92 T CA -0.611 61.445 62.100 -0.074 0.000 1.084 92 T CB 0.794 69.565 68.868 -0.162 0.000 0.979 92 T HN 0.066 nan 8.240 nan 0.000 0.532 93 F N 1.986 121.851 119.950 -0.142 0.000 2.216 93 F HA 0.012 4.539 4.527 -0.000 0.000 0.300 93 F C 1.774 177.484 175.800 -0.149 0.000 1.085 93 F CA 0.918 58.844 58.000 -0.124 0.000 1.326 93 F CB -0.485 38.440 39.000 -0.124 0.000 1.027 93 F HN 0.554 nan 8.300 nan 0.000 0.497 94 L N 0.873 121.911 121.223 -0.308 0.000 1.989 94 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 94 L C 2.487 179.131 176.870 -0.377 0.000 1.071 94 L CA 2.309 56.908 54.840 -0.402 0.000 0.749 94 L CB -1.445 40.367 42.059 -0.411 0.000 0.890 94 L HN 0.153 nan 8.230 nan 0.000 0.431 95 A N -0.868 121.772 122.820 -0.299 0.000 1.898 95 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 95 A C 2.409 179.851 177.584 -0.236 0.000 1.181 95 A CA 1.588 53.485 52.037 -0.233 0.000 0.620 95 A CB -1.121 17.763 19.000 -0.193 0.000 0.819 95 A HN 0.561 nan 8.150 nan 0.000 0.442 96 A N -0.434 122.223 122.820 -0.271 0.000 1.969 96 A HA -0.000 4.320 4.320 -0.000 0.000 0.218 96 A C 2.169 179.563 177.584 -0.316 0.000 1.169 96 A CA 1.410 53.312 52.037 -0.225 0.000 0.635 96 A CB -0.476 18.442 19.000 -0.137 0.000 0.810 96 A HN 0.520 nan 8.150 nan 0.000 0.445 97 L N -0.585 120.281 121.223 -0.595 0.000 2.007 97 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 97 L C 2.505 179.293 176.870 -0.136 0.000 1.073 97 L CA 2.077 56.575 54.840 -0.571 0.000 0.744 97 L CB -0.672 40.848 42.059 -0.900 0.000 0.898 97 L HN 0.362 nan 8.230 nan 0.000 0.435 98 S N 0.232 115.863 115.700 -0.116 0.000 2.402 98 S HA -0.240 4.230 4.470 -0.000 0.000 0.233 98 S C 1.769 176.440 174.600 0.118 0.000 1.030 98 S CA 1.750 59.992 58.200 0.069 0.000 1.003 98 S CB -0.448 62.750 63.200 -0.003 0.000 0.813 98 S HN 0.512 nan 8.310 nan 0.000 0.477 99 R N 1.542 122.045 120.500 0.004 0.000 2.341 99 R HA 0.050 4.390 4.340 -0.000 0.000 0.213 99 R C 0.625 176.931 176.300 0.011 0.000 1.082 99 R CA 1.195 57.298 56.100 0.006 0.000 1.017 99 R CB -0.398 29.875 30.300 -0.045 0.000 0.860 99 R HN 0.323 nan 8.270 nan 0.000 0.473 100 N N -0.191 118.502 118.700 -0.012 0.000 2.270 100 N HA 0.093 4.833 4.740 -0.000 0.000 0.198 100 N C -0.969 174.220 175.510 -0.536 0.000 1.117 100 N CA 0.318 53.218 53.050 -0.250 0.000 0.845 100 N CB 0.338 38.626 38.487 -0.330 0.000 0.980 100 N HN 0.074 nan 8.380 nan 0.000 0.486 101 F N -0.797 119.149 119.950 -0.006 0.000 2.620 101 F HA 0.517 5.044 4.527 -0.000 0.000 0.320 101 F C 1.054 176.867 175.800 0.022 0.000 1.069 101 F CA -1.033 56.973 58.000 0.010 0.000 0.953 101 F CB 1.156 40.167 39.000 0.018 0.000 1.322 101 F HN -0.220 nan 8.300 nan 0.000 0.479 102 A N 0.229 123.167 122.820 0.197 0.000 1.943 102 A HA 0.240 4.560 4.320 -0.000 0.000 0.213 102 A C 0.239 177.909 177.584 0.144 0.000 1.181 102 A CA 0.841 52.949 52.037 0.118 0.000 0.653 102 A CB -0.059 18.974 19.000 0.055 0.000 0.833 102 A HN 0.748 nan 8.150 nan 0.000 0.451 103 Q N -2.062 117.828 119.800 0.150 0.000 2.456 103 Q HA 0.588 4.927 4.340 -0.000 0.000 0.283 103 Q C -1.485 174.661 176.000 0.244 0.000 1.084 103 Q CA -0.888 55.019 55.803 0.174 0.000 0.801 103 Q CB 2.238 31.008 28.738 0.052 0.000 1.434 103 Q HN 0.564 nan 8.270 nan 0.000 0.419 104 Y N -1.362 119.017 120.300 0.131 0.000 2.634 104 Y HA 0.851 5.401 4.550 -0.000 0.000 0.340 104 Y C -1.308 174.504 175.900 -0.146 0.000 1.058 104 Y CA -1.184 56.855 58.100 -0.102 0.000 1.081 104 Y CB 1.872 40.219 38.460 -0.187 0.000 1.295 104 Y HN 0.671 nan 8.280 nan 0.000 0.487 105 R N 1.615 121.752 120.500 -0.605 0.000 2.629 105 R HA 0.609 4.949 4.340 -0.000 0.000 0.266 105 R C -0.667 175.077 176.300 -0.926 0.000 1.051 105 R CA 0.037 55.374 56.100 -1.271 0.000 0.895 105 R CB 1.757 31.110 30.300 -1.577 0.000 1.246 105 R HN 1.797 nan 8.270 nan 0.000 0.459 106 G N 1.022 109.144 108.800 -1.131 0.000 2.483 106 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.521 106 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.521 106 G C -1.344 173.644 174.900 0.147 0.000 1.278 106 G CA -0.441 44.467 45.100 -0.320 0.000 0.965 106 G HN 0.621 nan 8.290 nan 0.000 0.504 107 S N -0.244 115.553 115.700 0.162 0.000 2.545 107 S HA 0.620 5.090 4.470 -0.000 0.000 0.275 107 S C 0.387 175.059 174.600 0.121 0.000 1.299 107 S CA -0.341 57.944 58.200 0.142 0.000 1.048 107 S CB 1.045 64.270 63.200 0.040 0.000 0.938 107 S HN 0.636 nan 8.310 nan 0.000 0.496 108 L N 2.912 124.179 121.223 0.074 0.000 2.307 108 L HA 0.566 4.906 4.340 -0.000 0.000 0.284 108 L C -0.861 175.983 176.870 -0.044 0.000 1.023 108 L CA -0.842 53.968 54.840 -0.050 0.000 0.810 108 L CB 1.504 43.574 42.059 0.019 0.000 1.231 108 L HN 0.346 nan 8.230 nan 0.000 0.423 109 V N 3.144 122.937 119.914 -0.201 0.000 2.378 109 V HA 0.297 4.417 4.120 -0.000 0.000 0.288 109 V C -0.892 175.038 176.094 -0.273 0.000 1.016 109 V CA -0.612 61.610 62.300 -0.130 0.000 0.840 109 V CB 1.121 32.855 31.823 -0.148 0.000 0.994 109 V HN 0.389 nan 8.190 nan 0.000 0.431 110 Y N 2.462 122.730 120.300 -0.053 0.000 2.425 110 Y HA 0.468 5.018 4.550 -0.000 0.000 0.347 110 Y C 1.012 176.711 175.900 -0.335 0.000 0.976 110 Y CA -0.320 57.661 58.100 -0.197 0.000 1.190 110 Y CB 1.206 39.658 38.460 -0.013 0.000 1.136 110 Y HN 0.535 nan 8.280 nan 0.000 0.517 111 T N 5.179 119.483 114.554 -0.416 0.000 2.771 111 T HA 0.508 4.858 4.350 -0.000 0.000 0.281 111 T C -0.808 173.569 174.700 -0.539 0.000 0.982 111 T CA -0.578 61.315 62.100 -0.345 0.000 0.978 111 T CB 0.187 68.920 68.868 -0.224 0.000 0.930 111 T HN 0.191 nan 8.240 nan 0.000 0.447 112 F N 1.768 121.668 119.950 -0.083 0.000 2.444 112 F HA 0.550 5.077 4.527 -0.000 0.000 0.342 112 F C -0.041 175.744 175.800 -0.024 0.000 1.121 112 F CA -1.127 56.821 58.000 -0.087 0.000 0.997 112 F CB 1.418 40.241 39.000 -0.296 0.000 1.130 112 F HN 0.174 nan 8.300 nan 0.000 0.454 113 V N 4.626 124.721 119.914 0.302 0.000 2.357 113 V HA 0.217 4.337 4.120 -0.000 0.000 0.284 113 V C -0.395 175.980 176.094 0.468 0.000 1.018 113 V CA -0.955 61.544 62.300 0.332 0.000 0.841 113 V CB 1.128 33.080 31.823 0.214 0.000 0.991 113 V HN 0.617 nan 8.190 nan 0.000 0.437 114 F N 3.607 123.830 119.950 0.455 0.000 2.504 114 F HA 0.260 4.787 4.527 -0.000 0.000 0.369 114 F C 1.242 177.154 175.800 0.186 0.000 1.082 114 F CA 0.712 58.905 58.000 0.322 0.000 1.216 114 F CB 1.315 40.475 39.000 0.266 0.000 1.108 114 F HN 0.485 nan 8.300 nan 0.000 0.554 115 T N 4.658 118.888 114.554 -0.540 0.000 3.084 115 T HA 0.248 4.598 4.350 -0.000 0.000 0.270 115 T C 0.813 175.147 174.700 -0.610 0.000 1.008 115 T CA 0.243 62.092 62.100 -0.418 0.000 0.900 115 T CB -0.396 68.321 68.868 -0.252 0.000 1.084 115 T HN 0.787 nan 8.240 nan 0.000 0.538 116 G N 0.572 108.582 108.800 -1.317 0.000 2.525 116 G HA2 0.321 4.281 3.960 -0.000 0.000 0.276 116 G HA3 0.321 4.281 3.960 -0.000 0.000 0.276 116 G C 0.123 174.927 174.900 -0.160 0.000 1.388 116 G CA -0.218 44.459 45.100 -0.705 0.000 1.050 116 G HN 0.223 nan 8.290 nan 0.000 0.520 117 T N -0.433 114.152 114.554 0.052 0.000 2.856 117 T HA 0.340 4.690 4.350 -0.000 0.000 0.306 117 T C 1.700 176.519 174.700 0.199 0.000 1.062 117 T CA 0.434 62.599 62.100 0.108 0.000 1.083 117 T CB 1.057 69.983 68.868 0.096 0.000 0.984 117 T HN 0.663 nan 8.240 nan 0.000 0.542 118 A N 3.061 125.964 122.820 0.138 0.000 2.066 118 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 118 A C 2.221 179.875 177.584 0.116 0.000 1.157 118 A CA 0.847 52.967 52.037 0.138 0.000 0.670 118 A CB -0.300 18.758 19.000 0.096 0.000 0.804 118 A HN 0.723 nan 8.150 nan 0.000 0.453 119 M N -0.651 119.014 119.600 0.109 0.000 2.476 119 M HA 0.141 4.621 4.480 -0.000 0.000 0.262 119 M C 0.675 177.043 176.300 0.113 0.000 1.079 119 M CA 0.698 56.055 55.300 0.094 0.000 1.104 119 M CB -0.972 31.682 32.600 0.091 0.000 1.409 119 M HN 0.384 nan 8.290 nan 0.000 0.467 120 M N 0.067 119.764 119.600 0.161 0.000 2.247 120 M HA 0.192 4.672 4.480 -0.000 0.000 0.326 120 M C -0.082 176.231 176.300 0.021 0.000 1.134 120 M CA 0.407 55.804 55.300 0.161 0.000 1.136 120 M CB 0.850 33.628 32.600 0.298 0.000 1.454 120 M HN -0.179 nan 8.290 nan 0.000 0.467 121 K N -0.118 120.257 120.400 -0.042 0.000 2.477 121 K HA 0.856 5.176 4.320 -0.000 0.000 0.255 121 K C -0.959 175.505 176.600 -0.226 0.000 0.952 121 K CA -0.493 55.702 56.287 -0.154 0.000 0.826 121 K CB 2.583 35.016 32.500 -0.111 0.000 1.331 121 K HN 0.851 nan 8.250 nan 0.000 0.437 122 G N 1.269 109.872 108.800 -0.329 0.000 2.338 122 G HA2 0.352 4.312 3.960 -0.000 0.000 0.295 122 G HA3 0.352 4.312 3.960 -0.000 0.000 0.295 122 G C -1.893 172.655 174.900 -0.587 0.000 1.461 122 G CA -0.887 43.940 45.100 -0.455 0.000 0.817 122 G HN 0.334 nan 8.290 nan 0.000 0.556 123 K N -0.101 119.856 120.400 -0.740 0.000 2.468 123 K HA 0.618 4.938 4.320 -0.000 0.000 0.252 123 K C -1.574 174.546 176.600 -0.801 0.000 0.932 123 K CA -0.566 55.370 56.287 -0.585 0.000 0.794 123 K CB 2.386 34.708 32.500 -0.297 0.000 1.241 123 K HN 0.304 nan 8.250 nan 0.000 0.428 124 F N 1.631 121.491 119.950 -0.149 0.000 2.507 124 F HA 0.514 5.041 4.527 -0.000 0.000 0.327 124 F C -0.155 175.649 175.800 0.006 0.000 1.068 124 F CA -1.081 56.891 58.000 -0.046 0.000 0.965 124 F CB 1.324 40.331 39.000 0.010 0.000 1.192 124 F HN 0.218 nan 8.300 nan 0.000 0.476 125 L N 3.952 125.297 121.223 0.203 0.000 2.298 125 L HA 0.609 4.949 4.340 -0.000 0.000 0.284 125 L C -1.280 175.689 176.870 0.165 0.000 1.013 125 L CA -0.329 54.596 54.840 0.142 0.000 0.824 125 L CB 0.600 42.654 42.059 -0.009 0.000 1.221 125 L HN 0.522 nan 8.230 nan 0.000 0.418 126 I N 5.310 125.905 120.570 0.042 0.000 2.339 126 I HA 0.630 4.800 4.170 -0.000 0.000 0.290 126 I C 0.022 176.035 176.117 -0.173 0.000 0.994 126 I CA -0.262 60.903 61.300 -0.226 0.000 1.191 126 I CB 1.676 39.315 38.000 -0.601 0.000 1.343 126 I HN 0.656 nan 8.210 nan 0.000 0.458 127 A N 5.740 128.544 122.820 -0.027 0.000 2.413 127 A HA 0.691 5.011 4.320 -0.000 0.000 0.307 127 A C -1.754 176.023 177.584 0.321 0.000 1.087 127 A CA -0.474 51.706 52.037 0.238 0.000 0.750 127 A CB 1.454 20.623 19.000 0.282 0.000 1.296 127 A HN 0.609 nan 8.150 nan 0.000 0.423 128 Y N 1.020 121.565 120.300 0.409 0.000 2.328 128 Y HA 0.608 5.158 4.550 -0.000 0.000 0.336 128 Y C -0.401 175.683 175.900 0.308 0.000 0.960 128 Y CA -0.394 57.934 58.100 0.381 0.000 1.134 128 Y CB 1.739 40.460 38.460 0.434 0.000 1.166 128 Y HN 0.506 nan 8.280 nan 0.000 0.464 129 T N 9.916 124.244 114.554 -0.377 0.000 2.788 129 T HA 0.360 4.710 4.350 -0.000 0.000 0.296 129 T C -2.717 171.648 174.700 -0.559 0.000 1.009 129 T CA -1.510 60.419 62.100 -0.287 0.000 0.949 129 T CB 0.996 69.933 68.868 0.114 0.000 0.946 129 T HN 0.437 nan 8.240 nan 0.000 0.453 130 P HA 0.231 nan 4.420 nan 0.000 0.270 130 P C -2.403 174.877 177.300 -0.032 0.000 1.223 130 P CA -1.437 61.499 63.100 -0.273 0.000 0.785 130 P CB -0.311 31.345 31.700 -0.074 0.000 0.923 131 P HA 0.153 nan 4.420 nan 0.000 0.275 131 P C 0.683 178.042 177.300 0.099 0.000 1.266 131 P CA 0.376 63.518 63.100 0.071 0.000 0.793 131 P CB 0.319 31.985 31.700 -0.058 0.000 1.074 132 G N -0.561 108.321 108.800 0.137 0.000 2.612 132 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.200 132 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.200 132 G C 0.598 175.551 174.900 0.088 0.000 1.053 132 G CA 0.305 45.458 45.100 0.088 0.000 0.707 132 G HN 0.794 nan 8.290 nan 0.000 0.497 133 A N 0.606 123.489 122.820 0.104 0.000 2.606 133 A HA 0.740 5.060 4.320 -0.000 0.000 0.290 133 A C 1.554 179.161 177.584 0.038 0.000 1.174 133 A CA 1.321 53.392 52.037 0.057 0.000 0.958 133 A CB -0.267 18.752 19.000 0.032 0.000 1.194 133 A HN 2.488 nan 8.150 nan 0.000 0.526 134 G N 0.843 109.709 108.800 0.109 0.000 2.829 134 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.628 134 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.628 134 G C -0.238 174.368 174.900 -0.489 0.000 1.412 134 G CA -0.216 44.844 45.100 -0.067 0.000 0.864 134 G HN 1.268 nan 8.290 nan 0.000 0.544 135 K N 0.747 120.510 120.400 -1.061 0.000 2.237 135 K HA 0.667 4.987 4.320 -0.000 0.000 0.270 135 K C -1.882 174.412 176.600 -0.510 0.000 1.015 135 K CA -0.986 54.503 56.287 -1.330 0.000 0.949 135 K CB 1.219 32.521 32.500 -1.996 0.000 0.976 135 K HN 0.510 nan 8.250 nan 0.000 0.472 136 P HA -0.016 nan 4.420 nan 0.000 0.275 136 P C -0.149 177.137 177.300 -0.023 0.000 1.228 136 P CA -0.334 62.708 63.100 -0.098 0.000 0.786 136 P CB 1.301 32.996 31.700 -0.008 0.000 0.927 137 T N -2.451 112.087 114.554 -0.026 0.000 3.044 137 T HA 0.244 4.594 4.350 -0.000 0.000 0.260 137 T C 0.491 175.238 174.700 0.078 0.000 1.019 137 T CA -0.034 62.091 62.100 0.042 0.000 0.921 137 T CB -0.362 68.490 68.868 -0.027 0.000 1.053 137 T HN 0.590 nan 8.240 nan 0.000 0.533 138 S N -0.354 115.257 115.700 -0.148 0.000 2.570 138 S HA 0.506 4.976 4.470 -0.000 0.000 0.270 138 S C 0.454 174.352 174.600 -1.170 0.000 1.149 138 S CA -1.108 56.819 58.200 -0.454 0.000 0.837 138 S CB 2.069 65.107 63.200 -0.269 0.000 1.124 138 S HN 0.111 nan 8.310 nan 0.000 0.465 139 R N 0.246 119.788 120.500 -1.596 0.000 2.159 139 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 139 R C 0.451 176.231 176.300 -0.867 0.000 1.131 139 R CA 1.937 57.022 56.100 -1.691 0.000 0.982 139 R CB -0.577 29.082 30.300 -1.068 0.000 0.868 139 R HN 0.730 nan 8.270 nan 0.000 0.453 140 D N 0.184 120.237 120.400 -0.578 0.000 2.178 140 D HA -0.137 4.503 4.640 -0.000 0.000 0.202 140 D C 1.688 177.801 176.300 -0.311 0.000 0.974 140 D CA 1.065 54.845 54.000 -0.366 0.000 0.841 140 D CB 0.042 40.687 40.800 -0.258 0.000 0.953 140 D HN 0.372 nan 8.370 nan 0.000 0.478 141 Q N -0.569 119.037 119.800 -0.323 0.000 2.250 141 Q HA 0.147 4.487 4.340 -0.000 0.000 0.200 141 Q C 2.037 177.925 176.000 -0.187 0.000 0.941 141 Q CA 0.650 56.329 55.803 -0.206 0.000 0.872 141 Q CB 0.207 28.846 28.738 -0.165 0.000 0.965 141 Q HN 0.192 nan 8.270 nan 0.000 0.480 142 A N 1.357 123.997 122.820 -0.301 0.000 1.898 142 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 142 A C 1.988 179.477 177.584 -0.158 0.000 1.181 142 A CA 1.112 53.052 52.037 -0.161 0.000 0.620 142 A CB -0.576 18.336 19.000 -0.148 0.000 0.819 142 A HN 0.412 nan 8.150 nan 0.000 0.442 143 M N -0.672 118.711 119.600 -0.362 0.000 2.623 143 M HA -0.132 4.348 4.480 -0.000 0.000 0.258 143 M C 0.993 177.253 176.300 -0.068 0.000 1.067 143 M CA 1.455 56.448 55.300 -0.511 0.000 1.068 143 M CB -0.543 31.689 32.600 -0.614 0.000 1.409 143 M HN 0.335 nan 8.290 nan 0.000 0.504 144 Q N 0.167 119.958 119.800 -0.015 0.000 2.424 144 Q HA 0.269 4.609 4.340 -0.000 0.000 0.204 144 Q C 0.802 176.873 176.000 0.119 0.000 0.933 144 Q CA 0.727 56.565 55.803 0.058 0.000 0.929 144 Q CB 0.107 28.847 28.738 0.004 0.000 1.037 144 Q HN 0.631 nan 8.270 nan 0.000 0.511 145 A N 0.074 122.991 122.820 0.162 0.000 2.624 145 A HA 0.510 4.830 4.320 -0.000 0.000 0.267 145 A C -0.057 177.706 177.584 0.298 0.000 1.282 145 A CA -0.418 51.725 52.037 0.177 0.000 0.934 145 A CB 0.121 19.191 19.000 0.116 0.000 1.510 145 A HN 0.047 nan 8.150 nan 0.000 0.477 146 T N 1.082 115.810 114.554 0.289 0.000 2.817 146 T HA 0.473 4.823 4.350 -0.000 0.000 0.295 146 T C -0.722 174.270 174.700 0.486 0.000 0.958 146 T CA 1.160 63.453 62.100 0.322 0.000 1.157 146 T CB -0.863 68.239 68.868 0.389 0.000 0.898 146 T HN 0.616 nan 8.240 nan 0.000 0.536 147 Y N 0.447 120.931 120.300 0.306 0.000 2.689 147 Y HA 0.746 5.296 4.550 0.000 0.000 0.333 147 Y C -1.207 174.891 175.900 0.330 0.000 1.208 147 Y CA -1.773 56.531 58.100 0.340 0.000 1.055 147 Y CB 0.848 39.415 38.460 0.178 0.000 1.304 147 Y HN 0.655 nan 8.280 nan 0.000 0.455 148 A N 2.100 125.224 122.820 0.507 0.000 2.435 148 A HA 0.798 5.118 4.320 -0.000 0.000 0.304 148 A C -1.619 176.131 177.584 0.277 0.000 1.064 148 A CA -0.938 51.297 52.037 0.329 0.000 0.727 148 A CB 1.207 20.458 19.000 0.418 0.000 1.284 148 A HN 0.740 nan 8.150 nan 0.000 0.415 149 I N 1.474 122.164 120.570 0.200 0.000 2.336 149 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 149 I C -0.968 175.212 176.117 0.105 0.000 0.991 149 I CA -0.223 61.173 61.300 0.159 0.000 1.227 149 I CB 1.318 39.414 38.000 0.160 0.000 1.366 149 I HN 0.773 nan 8.210 nan 0.000 0.466 150 W N 8.124 129.342 121.300 -0.135 0.000 2.329 150 W HA 0.375 5.035 4.660 -0.000 0.000 0.312 150 W C -0.736 175.809 176.519 0.043 0.000 1.054 150 W CA -1.088 56.159 57.345 -0.163 0.000 1.245 150 W CB 0.900 30.194 29.460 -0.277 0.000 1.255 150 W HN 0.375 nan 8.180 nan 0.000 0.436 151 D N 4.514 124.973 120.400 0.097 0.000 2.198 151 D HA 0.280 4.920 4.640 -0.000 0.000 0.245 151 D C -0.955 175.211 176.300 -0.224 0.000 1.079 151 D CA -0.334 53.608 54.000 -0.096 0.000 0.854 151 D CB 1.109 41.916 40.800 0.012 0.000 1.148 151 D HN 0.193 nan 8.370 nan 0.000 0.456 152 L N 3.177 124.173 121.223 -0.379 0.000 2.397 152 L HA 0.696 5.036 4.340 -0.000 0.000 0.271 152 L C 1.146 177.924 176.870 -0.153 0.000 1.148 152 L CA 0.694 55.299 54.840 -0.392 0.000 0.825 152 L CB 0.986 42.667 42.059 -0.629 0.000 1.117 152 L HN 0.694 nan 8.230 nan 0.000 0.456 153 G N 1.617 110.392 108.800 -0.042 0.000 2.393 153 G HA2 0.137 4.097 3.960 -0.000 0.000 0.264 153 G HA3 0.137 4.097 3.960 -0.000 0.000 0.264 153 G C -0.124 174.822 174.900 0.077 0.000 1.221 153 G CA -0.152 44.960 45.100 0.019 0.000 0.912 153 G HN 0.526 nan 8.290 nan 0.000 0.483 154 L N 0.688 121.961 121.223 0.083 0.000 2.081 154 L HA 0.127 4.467 4.340 -0.000 0.000 0.212 154 L C 0.874 177.822 176.870 0.130 0.000 1.080 154 L CA 1.549 56.447 54.840 0.098 0.000 0.754 154 L CB -0.804 41.305 42.059 0.083 0.000 0.893 154 L HN 0.460 nan 8.230 nan 0.000 0.433 155 N N -0.955 117.839 118.700 0.155 0.000 2.422 155 N HA 0.099 4.839 4.740 -0.000 0.000 0.264 155 N C 1.252 176.925 175.510 0.271 0.000 1.063 155 N CA 0.512 53.675 53.050 0.187 0.000 0.959 155 N CB 1.145 39.745 38.487 0.187 0.000 1.087 155 N HN 0.259 nan 8.380 nan 0.000 0.483 156 S N 1.178 117.039 115.700 0.269 0.000 2.368 156 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 156 S C 0.703 175.580 174.600 0.463 0.000 1.029 156 S CA 0.624 59.037 58.200 0.354 0.000 0.988 156 S CB 0.056 63.410 63.200 0.258 0.000 0.838 156 S HN 0.408 nan 8.310 nan 0.000 0.462 157 S N -0.750 115.146 115.700 0.327 0.000 2.759 157 S HA 0.699 5.169 4.470 -0.000 0.000 0.310 157 S C -1.366 173.272 174.600 0.064 0.000 1.123 157 S CA -0.724 57.617 58.200 0.235 0.000 0.959 157 S CB 0.977 64.241 63.200 0.107 0.000 1.172 157 S HN 0.466 nan 8.310 nan 0.000 0.539 158 Y N 0.217 120.295 120.300 -0.371 0.000 2.396 158 Y HA 0.489 5.039 4.550 -0.000 0.000 0.332 158 Y C -1.010 174.788 175.900 -0.169 0.000 1.034 158 Y CA -0.372 57.441 58.100 -0.478 0.000 1.057 158 Y CB 1.829 39.522 38.460 -1.279 0.000 1.220 158 Y HN 0.595 nan 8.280 nan 0.000 0.440 159 S N 7.036 122.469 115.700 -0.445 0.000 2.461 159 S HA 0.336 4.806 4.470 -0.000 0.000 0.322 159 S C -1.177 173.433 174.600 0.017 0.000 1.063 159 S CA -0.438 57.667 58.200 -0.157 0.000 1.120 159 S CB -0.198 62.871 63.200 -0.218 0.000 0.968 159 S HN 0.517 nan 8.310 nan 0.000 0.467 160 F N 3.863 123.955 119.950 0.237 0.000 2.405 160 F HA 0.411 4.938 4.527 -0.000 0.000 0.355 160 F C 0.214 176.157 175.800 0.239 0.000 1.121 160 F CA -0.268 57.953 58.000 0.368 0.000 1.112 160 F CB 0.775 40.096 39.000 0.535 0.000 1.126 160 F HN 0.288 nan 8.300 nan 0.000 0.481 161 T N 6.515 120.813 114.554 -0.426 0.000 2.767 161 T HA 0.350 4.700 4.350 -0.000 0.000 0.284 161 T C -0.523 173.912 174.700 -0.442 0.000 0.973 161 T CA -0.581 61.353 62.100 -0.278 0.000 0.996 161 T CB 1.258 70.020 68.868 -0.176 0.000 0.927 161 T HN 0.550 nan 8.240 nan 0.000 0.456 162 V N 4.676 124.495 119.914 -0.158 0.000 2.406 162 V HA 0.492 4.612 4.120 -0.000 0.000 0.272 162 V C -2.616 173.351 176.094 -0.211 0.000 1.043 162 V CA -2.299 59.857 62.300 -0.240 0.000 0.915 162 V CB 0.531 32.216 31.823 -0.230 0.000 0.988 162 V HN 0.567 nan 8.190 nan 0.000 0.466 163 P HA 0.163 nan 4.420 nan 0.000 0.271 163 P C -0.712 176.572 177.300 -0.027 0.000 1.216 163 P CA -0.066 62.996 63.100 -0.063 0.000 0.776 163 P CB 0.232 31.926 31.700 -0.010 0.000 0.881 164 F N 4.307 124.218 119.950 -0.065 0.000 2.490 164 F HA 0.270 4.797 4.527 -0.000 0.000 0.357 164 F C -0.188 175.600 175.800 -0.019 0.000 1.166 164 F CA 0.002 57.975 58.000 -0.045 0.000 1.116 164 F CB -0.386 38.579 39.000 -0.059 0.000 1.171 164 F HN 0.138 nan 8.300 nan 0.000 0.576 165 I N 5.696 126.091 120.570 -0.291 0.000 2.354 165 I HA 0.319 4.489 4.170 -0.000 0.000 0.286 165 I C -0.367 175.515 176.117 -0.393 0.000 1.007 165 I CA -0.209 60.971 61.300 -0.201 0.000 1.167 165 I CB 1.325 39.347 38.000 0.035 0.000 1.320 165 I HN 0.516 nan 8.210 nan 0.000 0.458 166 S N 7.043 122.475 115.700 -0.447 0.000 2.537 166 S HA 0.529 4.999 4.470 -0.000 0.000 0.271 166 S C -2.015 172.451 174.600 -0.224 0.000 1.148 166 S CA -0.926 57.021 58.200 -0.422 0.000 0.868 166 S CB 1.737 64.392 63.200 -0.909 0.000 1.115 166 S HN 0.457 nan 8.310 nan 0.000 0.461 167 P HA 0.080 nan 4.420 nan 0.000 0.218 167 P C 0.619 177.844 177.300 -0.126 0.000 1.152 167 P CA 0.901 63.934 63.100 -0.112 0.000 0.826 167 P CB -0.472 31.182 31.700 -0.077 0.000 0.790 168 T N -3.333 111.163 114.554 -0.096 0.000 2.934 168 T HA 0.253 4.603 4.350 -0.000 0.000 0.283 168 T C 0.887 175.599 174.700 0.020 0.000 1.005 168 T CA -0.402 61.668 62.100 -0.050 0.000 1.041 168 T CB 0.883 69.767 68.868 0.027 0.000 1.042 168 T HN 0.028 nan 8.240 nan 0.000 0.505 169 H N -0.090 119.067 119.070 0.145 0.000 2.421 169 H HA 0.190 4.746 4.556 -0.000 0.000 0.298 169 H C -0.145 175.109 175.328 -0.124 0.000 1.087 169 H CA 1.412 57.508 56.048 0.081 0.000 1.330 169 H CB 0.027 29.878 29.762 0.147 0.000 1.388 169 H HN 0.480 nan 8.280 nan 0.000 0.526 170 F N -0.970 119.072 119.950 0.152 0.000 2.620 170 F HA 0.492 5.019 4.527 -0.000 0.000 0.320 170 F C -0.114 175.702 175.800 0.026 0.000 1.069 170 F CA -1.186 56.829 58.000 0.024 0.000 0.953 170 F CB 1.789 40.752 39.000 -0.063 0.000 1.322 170 F HN -0.276 nan 8.300 nan 0.000 0.479 171 R N 1.166 121.717 120.500 0.086 0.000 2.670 171 R HA 0.510 4.850 4.340 -0.000 0.000 0.289 171 R C -1.071 175.275 176.300 0.077 0.000 0.965 171 R CA -1.303 54.786 56.100 -0.019 0.000 0.899 171 R CB 2.191 32.352 30.300 -0.232 0.000 1.173 171 R HN 0.479 nan 8.270 nan 0.000 0.456 172 M N 1.820 121.498 119.600 0.130 0.000 2.248 172 M HA -0.024 4.456 4.480 -0.000 0.000 0.345 172 M C 1.045 177.502 176.300 0.262 0.000 1.243 172 M CA 0.299 55.697 55.300 0.163 0.000 1.090 172 M CB 0.971 33.637 32.600 0.111 0.000 1.683 172 M HN 0.491 nan 8.290 nan 0.000 0.450 173 V N 2.921 122.988 119.914 0.255 0.000 2.239 173 V HA 0.032 4.152 4.120 -0.000 0.000 0.242 173 V C 1.177 177.361 176.094 0.150 0.000 1.038 173 V CA 1.764 64.217 62.300 0.256 0.000 1.002 173 V CB -1.090 30.855 31.823 0.205 0.000 0.641 173 V HN 0.952 nan 8.190 nan 0.000 0.449 174 G N -0.923 107.938 108.800 0.103 0.000 2.437 174 G HA2 0.462 4.422 3.960 -0.000 0.000 0.319 174 G HA3 0.462 4.422 3.960 -0.000 0.000 0.319 174 G C -0.545 174.390 174.900 0.058 0.000 1.158 174 G CA -0.022 45.114 45.100 0.060 0.000 0.899 174 G HN 0.177 nan 8.290 nan 0.000 0.502 175 T N -0.307 114.270 114.554 0.039 0.000 2.875 175 T HA 0.365 4.715 4.350 -0.000 0.000 0.284 175 T C -0.910 173.807 174.700 0.029 0.000 0.995 175 T CA -0.433 61.688 62.100 0.036 0.000 1.060 175 T CB 1.181 70.068 68.868 0.032 0.000 0.967 175 T HN 0.457 nan 8.240 nan 0.000 0.476 176 D N 4.090 124.509 120.400 0.031 0.000 2.392 176 D HA 0.317 4.957 4.640 -0.000 0.000 0.228 176 D C 0.557 176.873 176.300 0.027 0.000 1.074 176 D CA 0.015 54.032 54.000 0.028 0.000 0.838 176 D CB 0.516 41.333 40.800 0.028 0.000 1.067 176 D HN 0.748 nan 8.370 nan 0.000 0.511 177 Q N 2.339 122.153 119.800 0.024 0.000 1.421 177 Q HA -0.223 4.117 4.340 -0.000 0.000 0.270 177 Q C -1.538 174.476 176.000 0.024 0.000 1.262 177 Q CA 0.772 56.589 55.803 0.024 0.000 0.948 177 Q CB -1.931 26.822 28.738 0.025 0.000 2.458 177 Q HN 0.991 nan 8.270 nan 0.000 0.465 178 A N 0.757 123.594 122.820 0.028 0.000 2.594 178 A HA 0.649 4.969 4.320 -0.000 0.000 0.296 178 A C -0.873 176.733 177.584 0.037 0.000 1.061 178 A CA 0.097 52.154 52.037 0.032 0.000 0.689 178 A CB 1.413 20.434 19.000 0.034 0.000 1.280 178 A HN 0.455 nan 8.150 nan 0.000 0.406 179 N N 0.662 119.387 118.700 0.040 0.000 2.466 179 N HA 0.401 5.141 4.740 -0.000 0.000 0.251 179 N C 0.643 176.185 175.510 0.054 0.000 1.164 179 N CA 0.328 53.403 53.050 0.040 0.000 0.888 179 N CB -0.948 37.556 38.487 0.030 0.000 1.177 179 N HN 0.708 nan 8.380 nan 0.000 0.498 180 I N -1.507 119.102 120.570 0.066 0.000 4.908 180 I HA -0.466 3.704 4.170 -0.000 0.000 0.038 180 I C 1.541 177.742 176.117 0.139 0.000 0.635 180 I CA 2.143 63.496 61.300 0.088 0.000 0.200 180 I CB -1.129 36.914 38.000 0.073 0.000 0.317 180 I HN 0.323 nan 8.210 nan 0.000 0.150 181 T N -1.095 113.569 114.554 0.184 0.000 3.054 181 T HA 0.371 4.721 4.350 -0.000 0.000 0.255 181 T C 0.565 175.449 174.700 0.307 0.000 1.035 181 T CA 0.628 62.912 62.100 0.306 0.000 0.941 181 T CB -0.708 68.285 68.868 0.208 0.000 1.026 181 T HN 0.578 nan 8.240 nan 0.000 0.533 182 N N 1.388 120.160 118.700 0.120 0.000 2.178 182 N HA 0.527 5.267 4.740 -0.000 0.000 0.255 182 N C 0.149 175.557 175.510 -0.169 0.000 1.245 182 N CA -0.283 52.763 53.050 -0.006 0.000 0.893 182 N CB 0.039 38.537 38.487 0.019 0.000 1.211 182 N HN 0.246 nan 8.380 nan 0.000 0.383 183 V N -1.180 118.682 119.914 -0.085 0.000 0.716 183 V HA -0.247 3.873 4.120 -0.000 0.000 0.096 183 V C -0.959 175.041 176.094 -0.157 0.000 0.766 183 V CA 0.942 63.179 62.300 -0.105 0.000 3.094 183 V CB -0.780 30.970 31.823 -0.123 0.000 0.219 183 V HN 0.666 nan 8.190 nan 0.000 0.064 184 D N 2.459 122.763 120.400 -0.160 0.000 2.772 184 D HA 0.517 5.157 4.640 -0.000 0.000 0.272 184 D C 0.650 176.854 176.300 -0.160 0.000 1.314 184 D CA 1.274 55.213 54.000 -0.103 0.000 0.835 184 D CB 0.275 41.100 40.800 0.042 0.000 1.080 184 D HN 1.642 nan 8.370 nan 0.000 0.482 185 G N 0.581 108.999 108.800 -0.636 0.000 2.566 185 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.599 185 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.599 185 G C -1.378 173.034 174.900 -0.814 0.000 1.292 185 G CA -0.996 43.621 45.100 -0.804 0.000 0.922 185 G HN 0.109 nan 8.290 nan 0.000 0.514 186 W N -0.990 120.367 121.300 0.095 0.000 3.032 186 W HA 0.563 5.223 4.660 -0.000 0.000 0.335 186 W C -0.508 176.125 176.519 0.190 0.000 1.154 186 W CA -0.864 56.565 57.345 0.141 0.000 1.204 186 W CB 2.246 31.740 29.460 0.057 0.000 1.416 186 W HN 0.472 nan 8.180 nan 0.000 0.521 187 V N 2.616 122.747 119.914 0.362 0.000 2.350 187 V HA 0.356 4.476 4.120 -0.000 0.000 0.276 187 V C 0.294 176.439 176.094 0.084 0.000 1.028 187 V CA -0.117 62.308 62.300 0.209 0.000 0.860 187 V CB 1.288 33.087 31.823 -0.039 0.000 0.990 187 V HN 0.527 nan 8.190 nan 0.000 0.453 188 T N 2.561 117.135 114.554 0.033 0.000 2.856 188 T HA 0.771 5.121 4.350 -0.000 0.000 0.283 188 T C -0.788 173.732 174.700 -0.299 0.000 1.008 188 T CA -0.747 61.236 62.100 -0.196 0.000 0.997 188 T CB 1.816 70.611 68.868 -0.122 0.000 0.992 188 T HN 0.213 nan 8.240 nan 0.000 0.454 189 V N 2.918 122.518 119.914 -0.524 0.000 2.417 189 V HA 0.607 4.727 4.120 -0.000 0.000 0.291 189 V C -1.074 174.757 176.094 -0.438 0.000 1.024 189 V CA -0.803 61.285 62.300 -0.354 0.000 0.861 189 V CB 0.819 32.468 31.823 -0.291 0.000 0.985 189 V HN 0.957 nan 8.190 nan 0.000 0.436 190 W N 1.653 122.941 121.300 -0.019 0.000 2.882 190 W HA 0.605 5.265 4.660 -0.000 0.000 0.345 190 W C -0.172 176.370 176.519 0.038 0.000 1.125 190 W CA -0.741 56.601 57.345 -0.006 0.000 1.167 190 W CB 1.208 30.626 29.460 -0.069 0.000 1.431 190 W HN 0.363 nan 8.180 nan 0.000 0.543 191 Q N 2.024 121.958 119.800 0.223 0.000 2.261 191 Q HA 0.202 4.542 4.340 -0.000 0.000 0.252 191 Q C 0.420 176.382 176.000 -0.063 0.000 0.915 191 Q CA -0.466 55.332 55.803 -0.008 0.000 0.915 191 Q CB 2.103 30.793 28.738 -0.079 0.000 1.204 191 Q HN 0.548 nan 8.270 nan 0.000 0.421 192 L N 2.623 123.740 121.223 -0.178 0.000 2.189 192 L HA 0.049 4.389 4.340 -0.000 0.000 0.199 192 L C 0.684 177.454 176.870 -0.167 0.000 1.074 192 L CA 1.569 56.321 54.840 -0.147 0.000 0.783 192 L CB 0.199 42.175 42.059 -0.138 0.000 0.955 192 L HN 0.782 nan 8.230 nan 0.000 0.460 193 T N -1.332 113.079 114.554 -0.239 0.000 2.912 193 T HA 0.604 4.954 4.350 -0.000 0.000 0.288 193 T C -2.745 171.798 174.700 -0.262 0.000 1.030 193 T CA -2.145 59.825 62.100 -0.217 0.000 1.020 193 T CB 1.429 70.173 68.868 -0.207 0.000 1.056 193 T HN 0.055 nan 8.240 nan 0.000 0.480 194 P HA 0.248 nan 4.420 nan 0.000 0.274 194 P C -0.391 176.817 177.300 -0.154 0.000 1.246 194 P CA -0.758 62.257 63.100 -0.141 0.000 0.795 194 P CB 0.674 32.323 31.700 -0.085 0.000 1.006 195 L N 2.131 123.316 121.223 -0.063 0.000 2.410 195 L HA 0.215 4.555 4.340 -0.000 0.000 0.273 195 L C 0.459 177.351 176.870 0.036 0.000 1.144 195 L CA 0.820 55.667 54.840 0.012 0.000 0.863 195 L CB -0.047 42.102 42.059 0.149 0.000 1.140 195 L HN 0.514 nan 8.230 nan 0.000 0.463 196 T N 2.115 116.634 114.554 -0.058 0.000 2.918 196 T HA 0.774 5.124 4.350 -0.000 0.000 0.286 196 T C -0.725 173.871 174.700 -0.175 0.000 1.026 196 T CA -0.548 61.378 62.100 -0.291 0.000 1.031 196 T CB 1.575 70.285 68.868 -0.263 0.000 1.046 196 T HN 0.564 nan 8.240 nan 0.000 0.479 197 Y N -1.268 119.025 120.300 -0.012 0.000 2.689 197 Y HA 0.786 5.336 4.550 -0.000 0.000 0.333 197 Y C -2.979 172.920 175.900 -0.001 0.000 1.208 197 Y CA -2.322 55.779 58.100 0.002 0.000 1.055 197 Y CB -0.095 38.376 38.460 0.018 0.000 1.304 197 Y HN 0.654 nan 8.280 nan 0.000 0.455 198 P HA 0.490 nan 4.420 nan 0.000 0.281 198 P C -2.904 174.526 177.300 0.217 0.000 1.281 198 P CA -1.901 61.279 63.100 0.133 0.000 0.811 198 P CB 0.901 32.651 31.700 0.084 0.000 1.154 199 P HA 0.178 nan 4.420 nan 0.000 0.269 199 P C 0.771 178.117 177.300 0.076 0.000 1.209 199 P CA 0.967 64.130 63.100 0.105 0.000 0.776 199 P CB -0.092 31.646 31.700 0.063 0.000 0.876 200 G N 0.507 109.335 108.800 0.047 0.000 2.143 200 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.249 200 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.249 200 G C 0.006 174.910 174.900 0.007 0.000 0.981 200 G CA -0.086 45.027 45.100 0.021 0.000 0.665 200 G HN 0.858 nan 8.290 nan 0.000 0.528 201 C N 0.696 119.994 119.300 -0.003 0.000 2.563 201 C HA 0.815 5.275 4.460 -0.000 0.000 0.314 201 C C -1.854 173.038 174.990 -0.163 0.000 1.199 201 C CA -1.763 57.233 59.018 -0.038 0.000 1.564 201 C CB 0.965 28.733 27.740 0.046 0.000 2.173 201 C HN 0.274 nan 8.230 nan 0.000 0.485 202 P HA 0.118 nan 4.420 nan 0.000 0.267 202 P C 0.435 177.501 177.300 -0.391 0.000 1.201 202 P CA 0.478 63.454 63.100 -0.208 0.000 0.775 202 P CB 0.442 32.064 31.700 -0.129 0.000 0.854 203 T N -3.000 111.305 114.554 -0.415 0.000 3.214 203 T HA 0.396 4.746 4.350 -0.000 0.000 0.264 203 T C 0.137 174.739 174.700 -0.162 0.000 1.012 203 T CA -0.242 61.531 62.100 -0.545 0.000 0.901 203 T CB -0.699 67.866 68.868 -0.506 0.000 1.070 203 T HN 0.503 nan 8.240 nan 0.000 0.561 204 S N -0.404 115.241 115.700 -0.093 0.000 2.552 204 S HA 0.806 5.276 4.470 -0.000 0.000 0.272 204 S C -1.399 173.194 174.600 -0.012 0.000 1.150 204 S CA -0.571 57.631 58.200 0.003 0.000 0.849 204 S CB 1.453 64.654 63.200 0.001 0.000 1.113 204 S HN 0.960 nan 8.310 nan 0.000 0.458 205 A N 1.678 124.513 122.820 0.025 0.000 2.539 205 A HA 0.835 5.155 4.320 -0.000 0.000 0.296 205 A C -1.223 176.289 177.584 -0.120 0.000 1.073 205 A CA -1.001 50.975 52.037 -0.101 0.000 0.700 205 A CB 1.450 20.383 19.000 -0.113 0.000 1.296 205 A HN 0.811 nan 8.150 nan 0.000 0.405 206 K N 0.924 121.156 120.400 -0.280 0.000 2.156 206 K HA 0.603 4.923 4.320 -0.000 0.000 0.271 206 K C -1.160 175.333 176.600 -0.178 0.000 0.995 206 K CA 0.006 56.123 56.287 -0.284 0.000 0.890 206 K CB 1.452 33.533 32.500 -0.698 0.000 1.073 206 K HN 0.547 nan 8.250 nan 0.000 0.454 207 I N 4.343 124.954 120.570 0.068 0.000 2.354 207 I HA 0.106 4.276 4.170 -0.000 0.000 0.286 207 I C -0.588 175.721 176.117 0.319 0.000 1.007 207 I CA -1.085 60.355 61.300 0.234 0.000 1.167 207 I CB 0.920 39.111 38.000 0.318 0.000 1.320 207 I HN 0.282 nan 8.210 nan 0.000 0.458 208 L N 6.414 127.812 121.223 0.292 0.000 2.453 208 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 208 L C 0.646 177.688 176.870 0.287 0.000 1.182 208 L CA 0.587 55.615 54.840 0.313 0.000 0.858 208 L CB 0.730 42.962 42.059 0.287 0.000 1.120 208 L HN 0.649 nan 8.230 nan 0.000 0.474 209 T N 2.993 117.698 114.554 0.251 0.000 2.809 209 T HA 0.780 5.130 4.350 -0.000 0.000 0.284 209 T C -0.235 174.457 174.700 -0.014 0.000 0.992 209 T CA -0.864 61.273 62.100 0.062 0.000 0.957 209 T CB 1.055 70.025 68.868 0.170 0.000 0.942 209 T HN 0.428 nan 8.240 nan 0.000 0.439 210 M N 2.494 121.960 119.600 -0.222 0.000 2.727 210 M HA 0.799 5.279 4.480 -0.000 0.000 0.300 210 M C -1.132 174.923 176.300 -0.410 0.000 1.246 210 M CA -1.337 53.796 55.300 -0.279 0.000 0.835 210 M CB 2.585 34.988 32.600 -0.329 0.000 1.755 210 M HN 0.494 nan 8.290 nan 0.000 0.473 211 V N 0.804 120.458 119.914 -0.433 0.000 3.007 211 V HA 0.876 4.996 4.120 -0.000 0.000 0.311 211 V C -1.121 174.708 176.094 -0.442 0.000 1.120 211 V CA -0.079 61.882 62.300 -0.566 0.000 0.980 211 V CB 2.521 33.906 31.823 -0.729 0.000 1.033 211 V HN 1.110 nan 8.190 nan 0.000 0.429 212 S N 3.378 118.809 115.700 -0.449 0.000 2.656 212 S HA 0.914 5.384 4.470 -0.000 0.000 0.273 212 S C -0.507 173.820 174.600 -0.455 0.000 1.168 212 S CA -0.272 57.701 58.200 -0.378 0.000 0.817 212 S CB 1.461 64.490 63.200 -0.284 0.000 1.146 212 S HN 1.621 nan 8.310 nan 0.000 0.475 213 A N 0.118 122.649 122.820 -0.481 0.000 2.302 213 A HA 0.816 5.136 4.320 -0.000 0.000 0.285 213 A C 0.664 178.089 177.584 -0.265 0.000 1.105 213 A CA -0.103 51.568 52.037 -0.609 0.000 0.816 213 A CB -0.151 18.396 19.000 -0.756 0.000 1.067 213 A HN 1.390 nan 8.150 nan 0.000 0.489 214 G N -0.469 108.254 108.800 -0.129 0.000 2.522 214 G HA2 0.438 4.398 3.960 -0.000 0.000 0.304 214 G HA3 0.438 4.398 3.960 -0.000 0.000 0.304 214 G C 0.479 175.380 174.900 0.001 0.000 1.210 214 G CA -0.369 44.699 45.100 -0.052 0.000 0.960 214 G HN 0.767 nan 8.290 nan 0.000 0.497 215 K N -0.403 119.989 120.400 -0.013 0.000 2.283 215 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 215 K C 1.322 177.928 176.600 0.011 0.000 1.048 215 K CA 1.116 57.401 56.287 -0.003 0.000 0.948 215 K CB 0.143 32.632 32.500 -0.019 0.000 0.742 215 K HN 0.266 nan 8.250 nan 0.000 0.458 216 D N 0.780 121.186 120.400 0.010 0.000 2.144 216 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 216 D C -0.057 176.229 176.300 -0.023 0.000 0.984 216 D CA 0.373 54.363 54.000 -0.017 0.000 0.834 216 D CB -0.154 40.641 40.800 -0.008 0.000 0.955 216 D HN 0.117 nan 8.370 nan 0.000 0.465 217 F N 0.895 120.779 119.950 -0.110 0.000 2.608 217 F HA 0.097 4.624 4.527 -0.000 0.000 0.380 217 F C 0.416 176.160 175.800 -0.092 0.000 1.083 217 F CA 0.513 58.452 58.000 -0.100 0.000 1.266 217 F CB 0.552 39.506 39.000 -0.077 0.000 1.076 217 F HN -0.332 nan 8.300 nan 0.000 0.574 218 S N 5.186 120.495 115.700 -0.652 0.000 2.569 218 S HA 0.797 5.267 4.470 -0.000 0.000 0.280 218 S C -1.799 172.427 174.600 -0.624 0.000 1.111 218 S CA -0.650 57.274 58.200 -0.459 0.000 0.887 218 S CB 1.341 64.362 63.200 -0.299 0.000 1.095 218 S HN 0.531 nan 8.310 nan 0.000 0.476 219 L N 3.299 124.292 121.223 -0.383 0.000 2.409 219 L HA 0.730 5.070 4.340 -0.000 0.000 0.262 219 L C -0.878 175.849 176.870 -0.238 0.000 0.992 219 L CA -0.355 54.261 54.840 -0.373 0.000 0.817 219 L CB 1.945 43.610 42.059 -0.657 0.000 1.350 219 L HN 0.825 nan 8.230 nan 0.000 0.411 220 K N 2.760 123.132 120.400 -0.048 0.000 2.536 220 K HA 0.742 5.062 4.320 -0.000 0.000 0.269 220 K C -1.348 175.389 176.600 0.228 0.000 0.965 220 K CA -0.797 55.514 56.287 0.040 0.000 0.860 220 K CB 1.961 34.370 32.500 -0.150 0.000 1.423 220 K HN 0.477 nan 8.250 nan 0.000 0.438 221 M N 0.552 120.282 119.600 0.217 0.000 4.010 221 M HA -0.111 4.369 4.480 -0.000 0.000 0.157 221 M C -2.534 173.818 176.300 0.087 0.000 1.526 221 M CA -0.109 55.266 55.300 0.125 0.000 1.085 221 M CB -0.975 31.643 32.600 0.030 0.000 1.343 221 M HN 0.526 nan 8.290 nan 0.000 0.235 222 P HA 0.527 nan 4.420 nan 0.000 0.282 222 P C -0.770 176.386 177.300 -0.239 0.000 1.262 222 P CA -0.054 62.794 63.100 -0.419 0.000 0.773 222 P CB 0.556 32.022 31.700 -0.389 0.000 0.879 223 I N -0.707 119.693 120.570 -0.282 0.000 3.567 223 I HA 0.730 4.900 4.170 -0.000 0.000 0.302 223 I C -0.487 175.541 176.117 -0.147 0.000 1.158 223 I CA -1.181 60.030 61.300 -0.148 0.000 1.027 223 I CB 1.316 39.267 38.000 -0.082 0.000 1.363 223 I HN 0.019 nan 8.210 nan 0.000 0.480 224 S N 1.686 117.343 115.700 -0.071 0.000 2.532 224 S HA 0.686 5.156 4.470 -0.000 0.000 0.299 224 S C -2.482 172.126 174.600 0.013 0.000 1.105 224 S CA -1.053 57.127 58.200 -0.033 0.000 1.018 224 S CB 1.148 64.338 63.200 -0.017 0.000 1.021 224 S HN 0.630 nan 8.310 nan 0.000 0.483 225 P HA 0.332 nan 4.420 nan 0.000 0.274 225 P C -0.865 176.511 177.300 0.127 0.000 1.260 225 P CA -0.534 62.626 63.100 0.099 0.000 0.793 225 P CB 0.330 32.129 31.700 0.166 0.000 1.048 226 A N 1.514 124.410 122.820 0.126 0.000 2.477 226 A HA 0.371 4.691 4.320 -0.000 0.000 0.246 226 A C -1.716 176.006 177.584 0.229 0.000 1.078 226 A CA -0.999 51.117 52.037 0.130 0.000 0.770 226 A CB -1.342 17.717 19.000 0.098 0.000 1.011 226 A HN 0.452 nan 8.150 nan 0.000 0.494 227 P HA 0.252 nan 4.420 nan 0.000 0.267 227 P C -0.719 176.727 177.300 0.243 0.000 1.200 227 P CA 0.229 63.401 63.100 0.120 0.000 0.772 227 P CB 0.333 32.039 31.700 0.010 0.000 0.855 228 W N 0.917 122.215 121.300 -0.003 0.000 3.038 228 W HA 0.655 5.315 4.660 -0.000 0.000 0.347 228 W C -1.703 174.816 176.519 0.001 0.000 1.219 228 W CA -1.057 56.288 57.345 -0.000 0.000 1.142 228 W CB 0.708 30.167 29.460 -0.002 0.000 1.484 228 W HN 0.404 nan 8.180 nan 0.000 0.586 229 S N 1.802 117.628 115.700 0.211 0.000 2.561 229 S HA 0.445 4.915 4.470 -0.000 0.000 0.303 229 S C -1.331 173.435 174.600 0.277 0.000 1.110 229 S CA -1.332 56.902 58.200 0.056 0.000 1.034 229 S CB 1.617 64.837 63.200 0.032 0.000 1.010 229 S HN 0.473 nan 8.310 nan 0.000 0.482 230 P HA -0.034 nan 4.420 nan 0.000 0.228 230 P C 0.182 177.576 177.300 0.157 0.000 1.151 230 P CA 0.768 64.038 63.100 0.282 0.000 0.770 230 P CB 0.250 32.079 31.700 0.214 0.000 0.786 231 Q N 0.000 119.868 119.800 0.114 0.000 2.315 231 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 231 Q CA 0.000 55.846 55.803 0.072 0.000 1.022 231 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 231 Q HN 0.000 nan 8.270 nan 0.000 0.481