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 1qge_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADTYAATRYP VILVHGLAGT DKFANVVDYW YGIQSDLQSH GAKVYVANLS DATA SEQUENCE GFQSDDGPNG RGEQLLAYVK QVLAATGATK VNLIGHSQGG LTSRYVAAVA DATA SEQUENCE PQLVASVTTI GTPHRGSEFA DFVQDVLKTD PTGLSSTVIA AFVNVFGTLV DATA SEQUENCE SSSHNTDQDA LAALRTLTTA QTATYNRNFP SAGLGAPGSC QTGAATETVG DATA SEQUENCE GSQHLLYSWG GTAIQPTST 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.009 0.000 1.274 1 A CA 0.000 51.996 52.037 -0.069 0.000 0.836 1 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 2 D N -1.500 118.921 120.400 0.035 0.000 2.895 2 D HA 0.621 5.263 4.640 0.002 0.000 0.320 2 D C 0.169 176.542 176.300 0.122 0.000 1.249 2 D CA 0.374 54.431 54.000 0.094 0.000 0.997 2 D CB 0.749 41.634 40.800 0.142 0.000 1.430 2 D HN 0.809 nan 8.370 nan 0.000 0.558 3 T N -3.829 110.804 114.554 0.132 0.000 3.266 3 T HA 0.106 4.457 4.350 0.002 0.000 0.278 3 T C 0.636 175.422 174.700 0.142 0.000 1.010 3 T CA -0.497 61.669 62.100 0.110 0.000 0.909 3 T CB -0.817 68.085 68.868 0.056 0.000 1.122 3 T HN 0.408 nan 8.240 nan 0.000 0.536 4 Y N 2.363 122.696 120.300 0.055 0.000 2.207 4 Y HA 0.161 4.712 4.550 0.002 0.000 0.287 4 Y C 2.071 177.966 175.900 -0.008 0.000 1.156 4 Y CA 1.441 59.538 58.100 -0.006 0.000 1.182 4 Y CB -0.201 38.207 38.460 -0.087 0.000 0.979 4 Y HN 0.445 nan 8.280 nan 0.000 0.521 5 A N -0.530 122.362 122.820 0.120 0.000 2.630 5 A HA 0.651 4.972 4.320 0.002 0.000 0.290 5 A C 0.719 178.314 177.584 0.018 0.000 1.267 5 A CA 0.146 52.194 52.037 0.018 0.000 0.950 5 A CB -0.869 18.203 19.000 0.120 0.000 1.144 5 A HN 0.346 nan 8.150 nan 0.000 0.527 6 A N 1.702 124.529 122.820 0.013 0.000 2.922 6 A HA 0.492 4.813 4.320 0.002 0.000 0.298 6 A C 0.964 178.533 177.584 -0.024 0.000 1.588 6 A CA 0.250 52.289 52.037 0.004 0.000 1.288 6 A CB -1.312 17.695 19.000 0.012 0.000 1.130 6 A HN 0.622 nan 8.150 nan 0.000 0.557 7 T N -1.193 113.349 114.554 -0.020 0.000 2.802 7 T HA 0.160 4.511 4.350 0.002 0.000 0.305 7 T C 1.245 175.903 174.700 -0.069 0.000 1.053 7 T CA -0.116 61.966 62.100 -0.029 0.000 1.058 7 T CB 0.890 69.768 68.868 0.017 0.000 0.988 7 T HN 0.634 nan 8.240 nan 0.000 0.539 8 R N 0.087 120.493 120.500 -0.155 0.000 2.075 8 R HA -0.031 4.311 4.340 0.002 0.000 0.232 8 R C -0.229 175.832 176.300 -0.399 0.000 1.126 8 R CA 0.986 56.875 56.100 -0.352 0.000 0.963 8 R CB -0.118 29.824 30.300 -0.598 0.000 0.858 8 R HN 0.716 nan 8.270 nan 0.000 0.435 9 Y N 0.178 120.490 120.300 0.019 0.000 2.420 9 Y HA 0.423 4.974 4.550 0.002 0.000 0.334 9 Y C -2.042 173.878 175.900 0.033 0.000 1.094 9 Y CA -3.643 54.469 58.100 0.019 0.000 1.126 9 Y CB 0.818 39.286 38.460 0.014 0.000 1.217 9 Y HN 0.030 nan 8.280 nan 0.000 0.462 10 P HA 0.014 nan 4.420 nan 0.000 0.267 10 P C -0.907 176.493 177.300 0.167 0.000 1.200 10 P CA 0.016 63.237 63.100 0.201 0.000 0.772 10 P CB 0.518 32.324 31.700 0.178 0.000 0.855 11 V N 4.689 124.704 119.914 0.167 0.000 2.370 11 V HA 0.271 4.392 4.120 0.002 0.000 0.279 11 V C 0.242 176.407 176.094 0.118 0.000 1.029 11 V CA -0.413 61.943 62.300 0.094 0.000 0.870 11 V CB 0.979 32.819 31.823 0.028 0.000 0.984 11 V HN 0.339 nan 8.190 nan 0.000 0.451 12 I N 6.268 126.881 120.570 0.072 0.000 2.330 12 I HA 0.405 4.576 4.170 0.002 0.000 0.289 12 I C -0.135 175.952 176.117 -0.051 0.000 1.001 12 I CA -0.391 60.962 61.300 0.088 0.000 1.193 12 I CB 1.376 39.442 38.000 0.111 0.000 1.345 12 I HN 0.389 nan 8.210 nan 0.000 0.461 13 L N 6.533 127.647 121.223 -0.183 0.000 2.292 13 L HA 0.454 4.795 4.340 0.002 0.000 0.284 13 L C -0.186 176.625 176.870 -0.099 0.000 1.065 13 L CA -0.688 53.845 54.840 -0.513 0.000 0.806 13 L CB 1.486 42.786 42.059 -1.264 0.000 1.175 13 L HN 0.261 nan 8.230 nan 0.000 0.431 14 V N 2.729 122.760 119.914 0.195 0.000 2.325 14 V HA 0.196 4.317 4.120 0.002 0.000 0.280 14 V C 0.113 176.527 176.094 0.535 0.000 1.016 14 V CA -0.786 61.707 62.300 0.322 0.000 0.818 14 V CB 0.560 32.497 31.823 0.190 0.000 1.019 14 V HN 0.816 nan 8.190 nan 0.000 0.434 15 H N 1.965 121.137 119.070 0.171 0.000 2.801 15 H HA 0.535 5.092 4.556 0.002 0.000 0.377 15 H C 1.049 176.255 175.328 -0.204 0.000 1.304 15 H CA -0.031 55.794 56.048 -0.371 0.000 1.451 15 H CB 1.334 30.353 29.762 -1.238 0.000 1.474 15 H HN 0.541 nan 8.280 nan 0.000 0.620 16 G N 0.919 109.588 108.800 -0.219 0.000 2.906 16 G HA2 0.096 4.057 3.960 0.002 0.000 0.200 16 G HA3 0.096 4.057 3.960 0.002 0.000 0.200 16 G C 0.186 174.990 174.900 -0.159 0.000 1.101 16 G CA -0.471 44.520 45.100 -0.181 0.000 0.760 16 G HN 0.474 nan 8.290 nan 0.000 0.694 17 L N 2.178 123.444 121.223 0.071 0.000 2.325 17 L HA 0.633 4.974 4.340 0.002 0.000 0.284 17 L C 0.167 177.062 176.870 0.041 0.000 1.089 17 L CA -0.435 54.511 54.840 0.177 0.000 0.836 17 L CB 1.076 43.293 42.059 0.263 0.000 1.184 17 L HN 0.271 nan 8.230 nan 0.000 0.444 18 A N 2.682 125.532 122.820 0.050 0.000 2.556 18 A HA 0.824 5.145 4.320 0.002 0.000 0.294 18 A C -0.073 177.632 177.584 0.202 0.000 1.091 18 A CA -0.235 51.800 52.037 -0.002 0.000 0.704 18 A CB 1.250 20.128 19.000 -0.202 0.000 1.300 18 A HN 0.626 nan 8.150 nan 0.000 0.406 19 G N -0.774 108.109 108.800 0.139 0.000 2.616 19 G HA2 0.448 4.410 3.960 0.002 0.000 0.268 19 G HA3 0.448 4.410 3.960 0.002 0.000 0.268 19 G C 0.405 175.359 174.900 0.090 0.000 1.213 19 G CA 0.523 45.733 45.100 0.182 0.000 0.926 19 G HN 0.701 nan 8.290 nan 0.000 0.523 20 T N 0.189 114.780 114.554 0.063 0.000 3.086 20 T HA 0.158 4.509 4.350 0.002 0.000 0.250 20 T C -0.272 174.403 174.700 -0.041 0.000 1.074 20 T CA 0.248 62.344 62.100 -0.006 0.000 0.988 20 T CB 0.037 68.902 68.868 -0.004 0.000 0.988 20 T HN 0.316 nan 8.240 nan 0.000 0.530 21 D N 2.512 122.904 120.400 -0.012 0.000 2.441 21 D HA 0.255 4.897 4.640 0.002 0.000 0.231 21 D C -0.060 176.234 176.300 -0.010 0.000 1.073 21 D CA -0.388 53.606 54.000 -0.010 0.000 0.850 21 D CB 1.033 41.849 40.800 0.028 0.000 1.062 21 D HN 0.207 nan 8.370 nan 0.000 0.524 22 K N 0.795 121.153 120.400 -0.070 0.000 2.580 22 K HA -0.083 4.238 4.320 0.002 0.000 0.278 22 K C 0.153 176.803 176.600 0.082 0.000 0.960 22 K CA 0.303 56.513 56.287 -0.128 0.000 0.988 22 K CB 0.280 32.644 32.500 -0.227 0.000 0.887 22 K HN 0.396 nan 8.250 nan 0.000 0.509 23 F N -2.016 117.958 119.950 0.039 0.000 3.057 23 F HA -0.285 4.243 4.527 0.002 0.000 0.287 23 F C 0.776 176.589 175.800 0.022 0.000 0.834 23 F CA 0.481 58.501 58.000 0.033 0.000 1.147 23 F CB -2.270 36.747 39.000 0.029 0.000 1.245 23 F HN 0.638 nan 8.300 nan 0.000 0.509 24 A N 0.040 122.939 122.820 0.132 0.000 2.366 24 A HA 0.385 4.706 4.320 0.002 0.000 0.250 24 A C 0.737 178.368 177.584 0.078 0.000 1.099 24 A CA 0.068 52.160 52.037 0.092 0.000 0.794 24 A CB 0.180 19.217 19.000 0.063 0.000 1.056 24 A HN 0.308 nan 8.150 nan 0.000 0.499 25 N N 0.004 118.739 118.700 0.058 0.000 2.411 25 N HA 0.240 4.982 4.740 0.002 0.000 0.259 25 N C 0.301 175.839 175.510 0.046 0.000 1.103 25 N CA 0.290 53.370 53.050 0.050 0.000 0.954 25 N CB 1.164 39.677 38.487 0.044 0.000 1.085 25 N HN 0.645 nan 8.380 nan 0.000 0.485 26 V N 1.927 121.856 119.914 0.025 0.000 3.319 26 V HA 0.196 4.317 4.120 0.002 0.000 0.317 26 V C 1.536 177.673 176.094 0.072 0.000 1.411 26 V CA -0.190 62.121 62.300 0.019 0.000 1.112 26 V CB 0.008 31.729 31.823 -0.169 0.000 1.031 26 V HN 0.338 nan 8.190 nan 0.000 0.448 27 V N 1.170 121.124 119.914 0.068 0.000 2.594 27 V HA -0.136 3.985 4.120 0.002 0.000 0.253 27 V C 1.742 177.904 176.094 0.114 0.000 1.069 27 V CA 2.664 65.010 62.300 0.076 0.000 1.082 27 V CB -0.180 31.668 31.823 0.043 0.000 0.680 27 V HN 0.683 nan 8.190 nan 0.000 0.469 28 D N -2.340 118.148 120.400 0.147 0.000 2.395 28 D HA 0.038 4.679 4.640 0.002 0.000 0.213 28 D C 1.320 177.777 176.300 0.261 0.000 1.110 28 D CA 0.004 54.122 54.000 0.196 0.000 0.835 28 D CB 0.244 41.182 40.800 0.230 0.000 0.965 28 D HN 0.594 nan 8.370 nan 0.000 0.505 29 Y N 0.330 120.692 120.300 0.103 0.000 2.070 29 Y HA -0.193 4.359 4.550 0.002 0.000 0.280 29 Y C 0.317 176.190 175.900 -0.045 0.000 1.148 29 Y CA 1.401 59.500 58.100 -0.002 0.000 1.125 29 Y CB -0.077 38.359 38.460 -0.040 0.000 0.975 29 Y HN -0.114 nan 8.280 nan 0.000 0.492 30 W N 0.911 122.386 121.300 0.292 0.000 1.864 30 W HA 0.146 4.807 4.660 0.002 0.000 0.425 30 W C -0.728 175.857 176.519 0.110 0.000 0.791 30 W CA -0.752 56.694 57.345 0.169 0.000 1.650 30 W CB -1.149 28.415 29.460 0.173 0.000 1.791 30 W HN 0.000 nan 8.180 nan 0.000 0.266 31 Y N 2.324 122.681 120.300 0.095 0.000 2.770 31 Y HA 0.206 4.757 4.550 0.002 0.000 0.342 31 Y C 1.530 177.475 175.900 0.076 0.000 1.221 31 Y CA 1.557 59.690 58.100 0.054 0.000 1.560 31 Y CB 0.264 38.708 38.460 -0.025 0.000 1.213 31 Y HN 0.688 nan 8.280 nan 0.000 0.525 32 G N 4.679 113.285 108.800 -0.323 0.000 2.189 32 G HA2 -0.364 3.597 3.960 0.002 0.000 0.267 32 G HA3 -0.364 3.597 3.960 0.002 0.000 0.267 32 G C 0.943 175.825 174.900 -0.030 0.000 0.975 32 G CA 0.714 45.679 45.100 -0.225 0.000 0.644 32 G HN 0.715 nan 8.290 nan 0.000 0.537 33 I N 0.082 120.693 120.570 0.069 0.000 2.406 33 I HA -0.049 4.122 4.170 0.002 0.000 0.249 33 I C 2.636 178.783 176.117 0.050 0.000 1.122 33 I CA 1.673 63.040 61.300 0.110 0.000 1.431 33 I CB -0.249 37.890 38.000 0.232 0.000 1.087 33 I HN 0.393 nan 8.210 nan 0.000 0.424 34 Q N 1.110 120.924 119.800 0.024 0.000 2.050 34 Q HA -0.231 4.110 4.340 0.002 0.000 0.202 34 Q C 2.341 178.318 176.000 -0.038 0.000 0.980 34 Q CA 2.572 58.359 55.803 -0.028 0.000 0.840 34 Q CB -0.027 28.689 28.738 -0.036 0.000 0.898 34 Q HN 0.575 nan 8.270 nan 0.000 0.424 35 S N 0.178 115.852 115.700 -0.044 0.000 2.402 35 S HA -0.195 4.276 4.470 0.002 0.000 0.229 35 S C 1.726 176.296 174.600 -0.049 0.000 1.021 35 S CA 1.330 59.496 58.200 -0.058 0.000 0.974 35 S CB -0.424 62.734 63.200 -0.070 0.000 0.800 35 S HN 0.506 nan 8.310 nan 0.000 0.484 36 D N 1.659 122.051 120.400 -0.013 0.000 2.097 36 D HA -0.084 4.557 4.640 0.002 0.000 0.195 36 D C 2.027 178.375 176.300 0.081 0.000 0.989 36 D CA 1.268 55.286 54.000 0.031 0.000 0.827 36 D CB -0.137 40.715 40.800 0.086 0.000 0.966 36 D HN 0.439 nan 8.370 nan 0.000 0.456 37 L N 0.297 121.567 121.223 0.079 0.000 2.083 37 L HA -0.170 4.171 4.340 0.002 0.000 0.209 37 L C 2.805 179.703 176.870 0.047 0.000 1.083 37 L CA 0.943 55.844 54.840 0.102 0.000 0.752 37 L CB -0.397 41.689 42.059 0.045 0.000 0.899 37 L HN 0.067 nan 8.230 nan 0.000 0.433 38 Q N -0.365 119.422 119.800 -0.022 0.000 2.170 38 Q HA -0.190 4.152 4.340 0.002 0.000 0.203 38 Q C 2.395 178.348 176.000 -0.078 0.000 0.976 38 Q CA 1.848 57.619 55.803 -0.053 0.000 0.858 38 Q CB -0.114 28.579 28.738 -0.075 0.000 0.907 38 Q HN 0.584 nan 8.270 nan 0.000 0.433 39 S N -0.304 115.309 115.700 -0.146 0.000 2.447 39 S HA -0.126 4.345 4.470 0.002 0.000 0.233 39 S C 1.132 175.512 174.600 -0.367 0.000 1.006 39 S CA 0.683 58.721 58.200 -0.272 0.000 0.957 39 S CB -0.077 62.902 63.200 -0.369 0.000 0.773 39 S HN 0.397 nan 8.310 nan 0.000 0.507 40 H N 0.747 119.831 119.070 0.024 0.000 2.507 40 H HA 0.384 4.941 4.556 0.002 0.000 0.294 40 H C 1.632 176.994 175.328 0.056 0.000 1.064 40 H CA 0.142 56.228 56.048 0.064 0.000 1.138 40 H CB -0.003 29.840 29.762 0.136 0.000 1.515 40 H HN 0.592 nan 8.280 nan 0.000 0.547 41 G N 0.746 109.590 108.800 0.074 0.000 2.159 41 G HA2 -0.268 3.693 3.960 0.002 0.000 0.256 41 G HA3 -0.268 3.693 3.960 0.002 0.000 0.256 41 G C 0.572 175.491 174.900 0.032 0.000 0.977 41 G CA 0.207 45.335 45.100 0.046 0.000 0.652 41 G HN 0.689 nan 8.290 nan 0.000 0.531 42 A N -0.119 122.722 122.820 0.035 0.000 2.340 42 A HA 0.675 4.996 4.320 0.002 0.000 0.268 42 A C 0.509 178.077 177.584 -0.025 0.000 1.100 42 A CA 0.017 52.063 52.037 0.014 0.000 0.803 42 A CB 0.472 19.483 19.000 0.020 0.000 1.043 42 A HN 0.332 nan 8.150 nan 0.000 0.488 43 K N 1.743 122.134 120.400 -0.015 0.000 2.257 43 K HA 0.427 4.749 4.320 0.002 0.000 0.270 43 K C -1.187 175.339 176.600 -0.123 0.000 1.098 43 K CA -0.175 56.074 56.287 -0.064 0.000 0.943 43 K CB 0.989 33.528 32.500 0.066 0.000 1.316 43 K HN 0.438 nan 8.250 nan 0.000 0.447 44 V N 4.177 123.920 119.914 -0.285 0.000 2.427 44 V HA 0.324 4.445 4.120 0.002 0.000 0.286 44 V C -0.792 175.012 176.094 -0.482 0.000 1.034 44 V CA -0.806 61.345 62.300 -0.248 0.000 0.893 44 V CB 0.541 32.262 31.823 -0.170 0.000 0.982 44 V HN 0.510 nan 8.190 nan 0.000 0.452 45 Y N 2.534 122.827 120.300 -0.011 0.000 2.361 45 Y HA 0.587 5.138 4.550 0.002 0.000 0.337 45 Y C -0.114 175.827 175.900 0.068 0.000 0.965 45 Y CA -0.886 57.255 58.100 0.068 0.000 1.091 45 Y CB 2.195 40.704 38.460 0.081 0.000 1.182 45 Y HN 0.345 nan 8.280 nan 0.000 0.450 46 V N 4.078 124.091 119.914 0.165 0.000 2.328 46 V HA 0.588 4.710 4.120 0.002 0.000 0.278 46 V C 0.300 176.331 176.094 -0.104 0.000 1.021 46 V CA -0.962 61.340 62.300 0.003 0.000 0.838 46 V CB 0.739 32.544 31.823 -0.030 0.000 0.999 46 V HN 0.926 nan 8.190 nan 0.000 0.447 47 A N 4.398 127.105 122.820 -0.188 0.000 2.466 47 A HA 0.323 4.644 4.320 0.002 0.000 0.238 47 A C 0.308 177.607 177.584 -0.476 0.000 1.074 47 A CA -0.029 51.683 52.037 -0.542 0.000 0.774 47 A CB 0.005 18.844 19.000 -0.270 0.000 1.015 47 A HN 0.906 nan 8.150 nan 0.000 0.498 48 N N 1.704 120.124 118.700 -0.466 0.000 2.573 48 N HA 0.461 5.202 4.740 0.002 0.000 0.262 48 N C -0.319 175.155 175.510 -0.060 0.000 1.029 48 N CA -0.449 52.433 53.050 -0.280 0.000 0.882 48 N CB 0.449 38.805 38.487 -0.219 0.000 1.204 48 N HN 0.570 nan 8.380 nan 0.000 0.519 49 L N 1.458 122.852 121.223 0.285 0.000 2.700 49 L HA 0.294 4.636 4.340 0.002 0.000 0.234 49 L C 0.349 177.353 176.870 0.225 0.000 1.156 49 L CA -0.171 54.775 54.840 0.176 0.000 0.946 49 L CB 0.275 42.370 42.059 0.060 0.000 1.216 49 L HN 0.386 nan 8.230 nan 0.000 0.493 50 S N 0.818 116.627 115.700 0.181 0.000 2.558 50 S HA 0.275 4.746 4.470 0.002 0.000 0.293 50 S C 1.321 175.912 174.600 -0.015 0.000 1.292 50 S CA 0.792 59.040 58.200 0.080 0.000 1.063 50 S CB 0.856 64.099 63.200 0.071 0.000 0.831 50 S HN 0.652 nan 8.310 nan 0.000 0.499 51 G N 1.516 110.252 108.800 -0.107 0.000 2.194 51 G HA2 -0.221 3.740 3.960 0.002 0.000 0.236 51 G HA3 -0.221 3.740 3.960 0.002 0.000 0.236 51 G C -0.177 174.349 174.900 -0.623 0.000 0.987 51 G CA -0.396 44.490 45.100 -0.355 0.000 0.635 51 G HN 0.557 nan 8.290 nan 0.000 0.520 52 F N 0.233 120.135 119.950 -0.081 0.000 2.495 52 F HA 0.709 5.237 4.527 0.002 0.000 0.327 52 F C 0.930 176.678 175.800 -0.086 0.000 1.103 52 F CA -0.520 57.429 58.000 -0.086 0.000 0.949 52 F CB 2.067 41.003 39.000 -0.106 0.000 1.142 52 F HN 0.071 nan 8.300 nan 0.000 0.457 53 Q N 1.396 121.232 119.800 0.060 0.000 2.080 53 Q HA 0.207 4.548 4.340 0.002 0.000 0.195 53 Q C 0.386 176.370 176.000 -0.027 0.000 0.989 53 Q CA 0.849 56.652 55.803 -0.000 0.000 0.838 53 Q CB -0.006 28.722 28.738 -0.016 0.000 0.915 53 Q HN 0.646 nan 8.270 nan 0.000 0.482 54 S N 1.048 116.729 115.700 -0.031 0.000 2.634 54 S HA 0.088 4.559 4.470 0.002 0.000 0.261 54 S C 0.161 174.690 174.600 -0.118 0.000 1.271 54 S CA -0.147 58.011 58.200 -0.070 0.000 0.985 54 S CB 0.397 63.577 63.200 -0.033 0.000 0.968 54 S HN 0.394 nan 8.310 nan 0.000 0.568 55 D N 0.670 120.959 120.400 -0.186 0.000 2.216 55 D HA 0.010 4.651 4.640 0.002 0.000 0.208 55 D C 0.553 176.653 176.300 -0.334 0.000 0.960 55 D CA 0.764 54.602 54.000 -0.269 0.000 0.861 55 D CB -0.121 40.471 40.800 -0.347 0.000 0.985 55 D HN 0.654 nan 8.370 nan 0.000 0.493 56 D N -0.238 120.115 120.400 -0.078 0.000 2.506 56 D HA 0.419 5.061 4.640 0.002 0.000 0.272 56 D C 0.832 177.147 176.300 0.025 0.000 1.214 56 D CA -0.351 53.666 54.000 0.028 0.000 1.067 56 D CB 1.040 42.141 40.800 0.502 0.000 1.117 56 D HN 0.176 nan 8.370 nan 0.000 0.578 57 G N -0.805 108.073 108.800 0.130 0.000 2.662 57 G HA2 -0.092 3.870 3.960 0.002 0.000 0.686 57 G HA3 -0.092 3.870 3.960 0.002 0.000 0.686 57 G C -1.868 173.067 174.900 0.058 0.000 1.271 57 G CA -0.316 44.842 45.100 0.097 0.000 0.816 57 G HN 0.493 nan 8.290 nan 0.000 0.608 58 P HA -0.059 nan 4.420 nan 0.000 0.216 58 P C 0.773 178.096 177.300 0.038 0.000 1.150 58 P CA 1.290 64.425 63.100 0.059 0.000 0.837 58 P CB 0.087 31.824 31.700 0.062 0.000 0.786 59 N N -0.142 118.589 118.700 0.052 0.000 2.389 59 N HA 0.167 4.908 4.740 0.002 0.000 0.260 59 N C 0.838 176.417 175.510 0.116 0.000 1.191 59 N CA 0.025 53.135 53.050 0.100 0.000 0.885 59 N CB 0.927 39.503 38.487 0.148 0.000 1.162 59 N HN 0.114 nan 8.380 nan 0.000 0.512 60 G N -0.027 108.759 108.800 -0.023 0.000 2.557 60 G HA2 0.174 4.135 3.960 0.002 0.000 0.292 60 G HA3 0.174 4.135 3.960 0.002 0.000 0.292 60 G C 0.934 175.711 174.900 -0.205 0.000 1.237 60 G CA -0.392 44.662 45.100 -0.076 0.000 0.978 60 G HN 0.121 nan 8.290 nan 0.000 0.498 61 R N -0.497 119.884 120.500 -0.199 0.000 2.148 61 R HA -0.048 4.293 4.340 0.002 0.000 0.227 61 R C 2.675 178.771 176.300 -0.340 0.000 1.103 61 R CA 1.021 56.965 56.100 -0.260 0.000 0.983 61 R CB -0.302 29.901 30.300 -0.161 0.000 0.874 61 R HN 0.572 nan 8.270 nan 0.000 0.451 62 G N 1.330 109.837 108.800 -0.489 0.000 2.421 62 G HA2 -0.250 3.711 3.960 0.002 0.000 0.216 62 G HA3 -0.250 3.711 3.960 0.002 0.000 0.216 62 G C 1.238 175.902 174.900 -0.394 0.000 1.171 62 G CA 0.428 45.133 45.100 -0.658 0.000 0.775 62 G HN 0.184 nan 8.290 nan 0.000 0.543 63 E N 0.338 120.296 120.200 -0.403 0.000 2.150 63 E HA -0.090 4.261 4.350 0.002 0.000 0.193 63 E C 2.783 179.277 176.600 -0.176 0.000 0.985 63 E CA 0.680 56.994 56.400 -0.144 0.000 0.814 63 E CB -0.161 29.483 29.700 -0.093 0.000 0.752 63 E HN 0.399 nan 8.360 nan 0.000 0.466 64 Q N 0.260 119.857 119.800 -0.338 0.000 2.079 64 Q HA -0.111 4.230 4.340 0.002 0.000 0.200 64 Q C 2.361 178.240 176.000 -0.201 0.000 0.974 64 Q CA 0.625 56.184 55.803 -0.406 0.000 0.840 64 Q CB -0.540 27.678 28.738 -0.867 0.000 0.898 64 Q HN 0.219 nan 8.270 nan 0.000 0.430 65 L N 0.709 121.838 121.223 -0.157 0.000 2.083 65 L HA -0.136 4.205 4.340 0.002 0.000 0.209 65 L C 2.141 179.037 176.870 0.042 0.000 1.083 65 L CA 1.200 56.026 54.840 -0.023 0.000 0.752 65 L CB -0.812 41.239 42.059 -0.014 0.000 0.899 65 L HN 0.188 nan 8.230 nan 0.000 0.433 66 L N -0.043 121.194 121.223 0.024 0.000 2.012 66 L HA -0.119 4.222 4.340 0.002 0.000 0.210 66 L C 2.509 179.390 176.870 0.019 0.000 1.073 66 L CA 2.185 57.051 54.840 0.043 0.000 0.748 66 L CB -1.233 40.877 42.059 0.085 0.000 0.891 66 L HN 0.277 nan 8.230 nan 0.000 0.431 67 A N -1.531 121.294 122.820 0.007 0.000 1.902 67 A HA -0.290 4.031 4.320 0.002 0.000 0.217 67 A C 2.313 179.919 177.584 0.036 0.000 1.181 67 A CA 1.827 53.870 52.037 0.009 0.000 0.623 67 A CB -1.222 17.773 19.000 -0.007 0.000 0.818 67 A HN 0.630 nan 8.150 nan 0.000 0.443 68 Y N 0.582 120.835 120.300 -0.077 0.000 2.181 68 Y HA -0.167 4.384 4.550 0.002 0.000 0.288 68 Y C 2.401 178.246 175.900 -0.092 0.000 1.146 68 Y CA 1.682 59.737 58.100 -0.074 0.000 1.164 68 Y CB -0.421 37.996 38.460 -0.071 0.000 0.982 68 Y HN 0.067 nan 8.280 nan 0.000 0.515 69 V N 0.677 120.541 119.914 -0.083 0.000 2.343 69 V HA -0.331 3.790 4.120 0.002 0.000 0.247 69 V C 2.265 178.244 176.094 -0.191 0.000 1.051 69 V CA 2.352 64.548 62.300 -0.173 0.000 1.036 69 V CB -0.536 31.245 31.823 -0.071 0.000 0.654 69 V HN 0.344 nan 8.190 nan 0.000 0.451 70 K N -0.529 119.802 120.400 -0.116 0.000 2.211 70 K HA -0.179 4.142 4.320 0.002 0.000 0.203 70 K C 2.237 178.758 176.600 -0.132 0.000 1.050 70 K CA 1.243 57.470 56.287 -0.101 0.000 0.945 70 K CB -0.155 32.313 32.500 -0.052 0.000 0.732 70 K HN 0.575 nan 8.250 nan 0.000 0.451 71 Q N 0.299 119.999 119.800 -0.167 0.000 2.079 71 Q HA -0.106 4.235 4.340 0.002 0.000 0.200 71 Q C 2.197 178.031 176.000 -0.276 0.000 0.974 71 Q CA 1.192 56.887 55.803 -0.180 0.000 0.840 71 Q CB -0.032 28.615 28.738 -0.151 0.000 0.898 71 Q HN 0.083 nan 8.270 nan 0.000 0.430 72 V N 1.364 120.999 119.914 -0.465 0.000 2.343 72 V HA -0.254 3.867 4.120 0.002 0.000 0.247 72 V C 2.210 178.090 176.094 -0.358 0.000 1.051 72 V CA 1.513 63.456 62.300 -0.594 0.000 1.036 72 V CB -0.521 30.748 31.823 -0.924 0.000 0.654 72 V HN 0.345 nan 8.190 nan 0.000 0.451 73 L N 0.010 121.080 121.223 -0.255 0.000 2.056 73 L HA -0.135 4.206 4.340 0.002 0.000 0.207 73 L C 2.720 179.528 176.870 -0.102 0.000 1.078 73 L CA 1.559 56.310 54.840 -0.148 0.000 0.749 73 L CB -0.797 41.193 42.059 -0.114 0.000 0.901 73 L HN 0.371 nan 8.230 nan 0.000 0.433 74 A N -0.066 122.693 122.820 -0.102 0.000 1.930 74 A HA -0.088 4.233 4.320 0.002 0.000 0.217 74 A C 2.503 180.053 177.584 -0.055 0.000 1.175 74 A CA 1.569 53.568 52.037 -0.064 0.000 0.627 74 A CB -0.502 18.465 19.000 -0.054 0.000 0.815 74 A HN 0.396 nan 8.150 nan 0.000 0.443 75 A N -0.265 122.509 122.820 -0.077 0.000 1.872 75 A HA -0.051 4.271 4.320 0.002 0.000 0.214 75 A C 2.440 180.007 177.584 -0.029 0.000 1.187 75 A CA 2.361 54.368 52.037 -0.049 0.000 0.614 75 A CB -1.262 17.702 19.000 -0.061 0.000 0.826 75 A HN 0.715 nan 8.150 nan 0.000 0.442 76 T N -4.235 110.291 114.554 -0.046 0.000 2.985 76 T HA 0.335 4.687 4.350 0.002 0.000 0.266 76 T C 1.580 176.281 174.700 0.002 0.000 1.076 76 T CA 1.344 63.440 62.100 -0.007 0.000 1.135 76 T CB -0.204 68.660 68.868 -0.005 0.000 0.890 76 T HN 1.752 nan 8.240 nan 0.000 0.480 77 G N 1.321 110.116 108.800 -0.009 0.000 2.176 77 G HA2 -0.025 3.936 3.960 0.002 0.000 0.253 77 G HA3 -0.025 3.936 3.960 0.002 0.000 0.253 77 G C 0.292 175.206 174.900 0.022 0.000 0.979 77 G CA 0.018 45.120 45.100 0.004 0.000 0.641 77 G HN 1.166 nan 8.290 nan 0.000 0.530 78 A N -0.087 122.750 122.820 0.029 0.000 2.332 78 A HA 0.733 5.054 4.320 0.002 0.000 0.258 78 A C 1.592 179.217 177.584 0.068 0.000 1.087 78 A CA 1.335 53.425 52.037 0.088 0.000 0.802 78 A CB 0.448 19.522 19.000 0.123 0.000 1.042 78 A HN 1.390 nan 8.150 nan 0.000 0.489 79 T N -1.618 113.011 114.554 0.126 0.000 3.015 79 T HA 0.286 4.637 4.350 0.002 0.000 0.250 79 T C 0.580 175.219 174.700 -0.101 0.000 1.057 79 T CA 0.550 62.667 62.100 0.029 0.000 1.066 79 T CB -0.101 68.806 68.868 0.064 0.000 0.959 79 T HN 0.628 nan 8.240 nan 0.000 0.488 80 K N 0.596 120.856 120.400 -0.233 0.000 2.495 80 K HA 0.709 5.030 4.320 0.002 0.000 0.268 80 K C -1.437 174.965 176.600 -0.329 0.000 1.008 80 K CA -1.089 54.911 56.287 -0.477 0.000 0.882 80 K CB 2.995 34.858 32.500 -1.061 0.000 1.443 80 K HN 0.100 nan 8.250 nan 0.000 0.447 81 V N -1.796 117.969 119.914 -0.249 0.000 3.040 81 V HA 0.571 4.692 4.120 0.002 0.000 0.312 81 V C -1.166 174.894 176.094 -0.057 0.000 1.115 81 V CA -1.042 61.206 62.300 -0.086 0.000 0.998 81 V CB 2.027 33.803 31.823 -0.077 0.000 1.042 81 V HN 0.646 nan 8.190 nan 0.000 0.433 82 N N 2.396 121.116 118.700 0.033 0.000 2.425 82 N HA 0.570 5.311 4.740 0.002 0.000 0.268 82 N C -1.078 174.447 175.510 0.024 0.000 0.991 82 N CA -0.209 52.867 53.050 0.043 0.000 0.931 82 N CB 2.014 40.554 38.487 0.089 0.000 1.130 82 N HN 0.676 nan 8.380 nan 0.000 0.493 83 L N 3.490 124.720 121.223 0.012 0.000 2.282 83 L HA 0.542 4.883 4.340 0.002 0.000 0.288 83 L C 0.046 176.933 176.870 0.030 0.000 1.033 83 L CA -0.490 54.360 54.840 0.017 0.000 0.807 83 L CB 1.029 43.092 42.059 0.008 0.000 1.209 83 L HN 0.318 nan 8.230 nan 0.000 0.423 84 I N 2.967 123.542 120.570 0.008 0.000 2.411 84 I HA 0.455 4.627 4.170 0.002 0.000 0.284 84 I C 0.366 176.546 176.117 0.105 0.000 1.012 84 I CA -0.309 60.998 61.300 0.012 0.000 1.119 84 I CB 1.762 39.723 38.000 -0.066 0.000 1.261 84 I HN 0.608 nan 8.210 nan 0.000 0.448 85 G N 4.351 113.261 108.800 0.182 0.000 2.448 85 G HA2 0.396 4.357 3.960 0.002 0.000 0.324 85 G HA3 0.396 4.357 3.960 0.002 0.000 0.324 85 G C -1.551 173.559 174.900 0.349 0.000 1.203 85 G CA -0.345 44.937 45.100 0.303 0.000 0.954 85 G HN 0.663 nan 8.290 nan 0.000 0.480 86 H N 1.474 120.711 119.070 0.279 0.000 2.469 86 H HA 0.526 5.083 4.556 0.002 0.000 0.342 86 H C 0.731 176.070 175.328 0.018 0.000 1.115 86 H CA 0.300 56.388 56.048 0.066 0.000 1.204 86 H CB 1.769 31.447 29.762 -0.139 0.000 1.492 86 H HN 0.759 nan 8.280 nan 0.000 0.499 87 S N 2.309 117.667 115.700 -0.571 0.000 3.938 87 S HA -0.393 4.079 4.470 0.002 0.000 0.624 87 S C 1.742 176.189 174.600 -0.255 0.000 2.186 87 S CA 1.811 59.722 58.200 -0.481 0.000 4.144 87 S CB -1.282 61.542 63.200 -0.627 0.000 0.230 87 S HN 0.940 nan 8.310 nan 0.000 0.755 88 Q N 0.818 120.499 119.800 -0.199 0.000 2.197 88 Q HA -0.114 4.227 4.340 0.002 0.000 0.207 88 Q C 2.140 178.057 176.000 -0.138 0.000 0.984 88 Q CA 2.113 57.812 55.803 -0.173 0.000 0.869 88 Q CB -1.113 27.532 28.738 -0.155 0.000 0.906 88 Q HN 0.804 nan 8.270 nan 0.000 0.426 89 G N -0.324 108.427 108.800 -0.082 0.000 2.485 89 G HA2 -0.268 3.693 3.960 0.002 0.000 0.221 89 G HA3 -0.268 3.693 3.960 0.002 0.000 0.221 89 G C 1.208 176.122 174.900 0.024 0.000 1.115 89 G CA 0.758 45.863 45.100 0.008 0.000 0.751 89 G HN 0.537 nan 8.290 nan 0.000 0.567 90 G N 0.861 109.652 108.800 -0.014 0.000 2.402 90 G HA2 -0.107 3.855 3.960 0.002 0.000 0.216 90 G HA3 -0.107 3.855 3.960 0.002 0.000 0.216 90 G C 1.777 176.694 174.900 0.029 0.000 1.162 90 G CA 0.744 45.849 45.100 0.008 0.000 0.777 90 G HN 0.445 nan 8.290 nan 0.000 0.539 91 L N 0.617 121.803 121.223 -0.061 0.000 2.056 91 L HA -0.057 4.284 4.340 0.002 0.000 0.207 91 L C 3.131 180.026 176.870 0.041 0.000 1.078 91 L CA 1.523 56.360 54.840 -0.005 0.000 0.749 91 L CB -1.005 40.896 42.059 -0.263 0.000 0.901 91 L HN 0.141 nan 8.230 nan 0.000 0.433 92 T N -1.056 113.476 114.554 -0.035 0.000 2.746 92 T HA -0.148 4.203 4.350 0.002 0.000 0.267 92 T C 2.161 176.899 174.700 0.063 0.000 1.039 92 T CA 1.588 63.677 62.100 -0.019 0.000 1.142 92 T CB -0.190 68.642 68.868 -0.060 0.000 0.866 92 T HN 0.237 nan 8.240 nan 0.000 0.444 93 S N 1.041 116.781 115.700 0.066 0.000 2.382 93 S HA -0.038 4.433 4.470 0.002 0.000 0.228 93 S C 2.155 176.799 174.600 0.073 0.000 1.027 93 S CA 0.816 59.056 58.200 0.067 0.000 0.991 93 S CB -0.188 63.051 63.200 0.065 0.000 0.823 93 S HN 0.433 nan 8.310 nan 0.000 0.469 94 R N -0.472 120.100 120.500 0.120 0.000 2.115 94 R HA -0.070 4.272 4.340 0.002 0.000 0.230 94 R C 2.160 178.488 176.300 0.048 0.000 1.111 94 R CA 1.265 57.432 56.100 0.112 0.000 0.976 94 R CB -0.367 30.057 30.300 0.206 0.000 0.870 94 R HN 0.499 nan 8.270 nan 0.000 0.445 95 Y N 1.033 121.285 120.300 -0.080 0.000 2.114 95 Y HA -0.258 4.293 4.550 0.002 0.000 0.284 95 Y C 2.056 177.883 175.900 -0.122 0.000 1.143 95 Y CA 1.534 59.478 58.100 -0.260 0.000 1.135 95 Y CB -0.312 37.986 38.460 -0.269 0.000 0.980 95 Y HN -0.242 nan 8.280 nan 0.000 0.499 96 V N 0.579 120.578 119.914 0.143 0.000 2.332 96 V HA -0.348 3.773 4.120 0.002 0.000 0.248 96 V C 2.676 178.747 176.094 -0.038 0.000 1.055 96 V CA 1.879 64.214 62.300 0.060 0.000 1.038 96 V CB -1.660 30.203 31.823 0.068 0.000 0.651 96 V HN 0.584 nan 8.190 nan 0.000 0.450 97 A N -0.227 122.561 122.820 -0.053 0.000 1.972 97 A HA -0.060 4.261 4.320 0.002 0.000 0.219 97 A C 2.371 179.994 177.584 0.065 0.000 1.169 97 A CA 2.011 54.008 52.037 -0.066 0.000 0.635 97 A CB -0.576 18.328 19.000 -0.161 0.000 0.810 97 A HN 0.571 nan 8.150 nan 0.000 0.446 98 A N -0.268 122.545 122.820 -0.011 0.000 1.874 98 A HA 0.092 4.413 4.320 0.002 0.000 0.214 98 A C 2.201 179.750 177.584 -0.058 0.000 1.189 98 A CA 1.789 53.825 52.037 -0.002 0.000 0.615 98 A CB -0.933 18.097 19.000 0.051 0.000 0.830 98 A HN 1.119 nan 8.150 nan 0.000 0.443 99 V N -4.678 115.128 119.914 -0.179 0.000 3.235 99 V HA 0.587 4.708 4.120 0.002 0.000 0.259 99 V C 1.010 177.066 176.094 -0.063 0.000 1.133 99 V CA 0.966 63.173 62.300 -0.154 0.000 1.128 99 V CB -0.193 31.459 31.823 -0.286 0.000 0.757 99 V HN 0.841 nan 8.190 nan 0.000 0.469 100 A N 0.876 123.673 122.820 -0.037 0.000 3.453 100 A HA 0.617 4.938 4.320 0.002 0.000 0.262 100 A C -1.302 176.298 177.584 0.027 0.000 1.026 100 A CA -0.471 51.562 52.037 -0.007 0.000 0.938 100 A CB 0.262 19.257 19.000 -0.008 0.000 1.246 100 A HN 0.326 nan 8.150 nan 0.000 0.546 101 P HA -0.252 nan 4.420 nan 0.000 0.218 101 P C 1.406 178.820 177.300 0.190 0.000 1.148 101 P CA 1.383 64.612 63.100 0.215 0.000 0.822 101 P CB 0.150 31.905 31.700 0.092 0.000 0.784 102 Q N 0.375 120.207 119.800 0.055 0.000 2.364 102 Q HA -0.090 4.251 4.340 0.002 0.000 0.207 102 Q C 1.799 177.788 176.000 -0.017 0.000 0.970 102 Q CA 1.244 57.056 55.803 0.014 0.000 0.888 102 Q CB -1.135 27.598 28.738 -0.008 0.000 0.951 102 Q HN 0.349 nan 8.270 nan 0.000 0.469 103 L N 0.600 121.808 121.223 -0.026 0.000 2.607 103 L HA 0.265 4.607 4.340 0.002 0.000 0.228 103 L C 0.226 177.019 176.870 -0.128 0.000 1.123 103 L CA -0.206 54.586 54.840 -0.081 0.000 0.890 103 L CB 0.663 42.682 42.059 -0.067 0.000 1.103 103 L HN -0.106 nan 8.230 nan 0.000 0.468 104 V N -0.170 119.683 119.914 -0.102 0.000 2.555 104 V HA 0.470 4.592 4.120 0.002 0.000 0.302 104 V C 0.779 176.776 176.094 -0.161 0.000 1.038 104 V CA -0.055 62.126 62.300 -0.198 0.000 0.887 104 V CB 1.678 33.293 31.823 -0.346 0.000 0.991 104 V HN 0.130 nan 8.190 nan 0.000 0.434 105 A N 3.503 126.214 122.820 -0.181 0.000 2.035 105 A HA 0.509 4.830 4.320 0.002 0.000 0.208 105 A C 0.834 178.435 177.584 0.029 0.000 1.206 105 A CA 0.813 52.807 52.037 -0.073 0.000 0.773 105 A CB 0.225 19.144 19.000 -0.134 0.000 0.878 105 A HN 1.072 nan 8.150 nan 0.000 0.469 106 S N -1.855 113.835 115.700 -0.015 0.000 2.565 106 S HA 0.620 5.092 4.470 0.002 0.000 0.269 106 S C -1.390 173.216 174.600 0.010 0.000 1.153 106 S CA -0.579 57.654 58.200 0.056 0.000 0.835 106 S CB 1.612 64.925 63.200 0.187 0.000 1.122 106 S HN 0.444 nan 8.310 nan 0.000 0.462 107 V N 1.822 121.767 119.914 0.053 0.000 2.443 107 V HA 0.647 4.768 4.120 0.002 0.000 0.293 107 V C -0.563 175.619 176.094 0.145 0.000 1.021 107 V CA -0.288 62.045 62.300 0.056 0.000 0.848 107 V CB 1.680 33.512 31.823 0.014 0.000 0.998 107 V HN 1.050 nan 8.190 nan 0.000 0.424 108 T N 3.232 117.865 114.554 0.133 0.000 2.792 108 T HA 0.602 4.954 4.350 0.002 0.000 0.280 108 T C -0.001 174.715 174.700 0.026 0.000 0.990 108 T CA -0.459 61.717 62.100 0.127 0.000 0.960 108 T CB 1.542 70.461 68.868 0.087 0.000 0.939 108 T HN 0.859 nan 8.240 nan 0.000 0.439 109 T N 1.084 115.642 114.554 0.008 0.000 2.829 109 T HA 0.770 5.121 4.350 0.002 0.000 0.280 109 T C -0.468 174.107 174.700 -0.209 0.000 0.999 109 T CA -0.824 61.272 62.100 -0.007 0.000 0.983 109 T CB 0.514 69.495 68.868 0.188 0.000 0.968 109 T HN 0.463 nan 8.240 nan 0.000 0.446 110 I N 2.533 122.976 120.570 -0.211 0.000 2.382 110 I HA 0.534 4.705 4.170 0.002 0.000 0.286 110 I C 1.138 177.233 176.117 -0.037 0.000 1.002 110 I CA -0.770 60.339 61.300 -0.319 0.000 1.135 110 I CB 1.371 39.178 38.000 -0.322 0.000 1.288 110 I HN 1.113 nan 8.210 nan 0.000 0.448 111 G N 3.668 112.455 108.800 -0.022 0.000 2.305 111 G HA2 -0.230 3.731 3.960 0.002 0.000 0.287 111 G HA3 -0.230 3.731 3.960 0.002 0.000 0.287 111 G C 0.161 174.995 174.900 -0.110 0.000 1.036 111 G CA 0.144 45.244 45.100 0.001 0.000 0.887 111 G HN 0.558 nan 8.290 nan 0.000 0.505 112 T N 2.075 116.554 114.554 -0.124 0.000 2.771 112 T HA 0.513 4.864 4.350 0.002 0.000 0.291 112 T C -1.676 172.864 174.700 -0.268 0.000 0.954 112 T CA -0.773 61.164 62.100 -0.270 0.000 1.045 112 T CB 2.000 70.611 68.868 -0.429 0.000 0.917 112 T HN 0.168 nan 8.240 nan 0.000 0.484 113 P HA 0.196 nan 4.420 nan 0.000 0.231 113 P C 0.720 177.954 177.300 -0.110 0.000 1.811 113 P CA -0.318 62.715 63.100 -0.111 0.000 1.051 113 P CB 0.050 31.704 31.700 -0.077 0.000 1.951 114 H N 2.007 121.099 119.070 0.036 0.000 2.422 114 H HA -0.023 4.534 4.556 0.002 0.000 0.298 114 H C 1.117 176.491 175.328 0.076 0.000 1.098 114 H CA 1.201 57.291 56.048 0.069 0.000 1.315 114 H CB 0.350 30.157 29.762 0.074 0.000 1.382 114 H HN 0.284 nan 8.280 nan 0.000 0.523 115 R N 0.363 120.959 120.500 0.161 0.000 2.468 115 R HA 0.261 4.602 4.340 0.002 0.000 0.280 115 R C 0.682 177.023 176.300 0.069 0.000 0.963 115 R CA 0.402 56.569 56.100 0.112 0.000 1.083 115 R CB 0.563 30.919 30.300 0.094 0.000 1.200 115 R HN 0.358 nan 8.270 nan 0.000 0.541 116 G N 0.596 109.423 108.800 0.044 0.000 2.661 116 G HA2 -0.218 3.743 3.960 0.002 0.000 0.685 116 G HA3 -0.218 3.743 3.960 0.002 0.000 0.685 116 G C -0.987 173.921 174.900 0.014 0.000 1.298 116 G CA -0.277 44.834 45.100 0.018 0.000 0.855 116 G HN 0.174 nan 8.290 nan 0.000 0.560 117 S N -0.800 114.905 115.700 0.007 0.000 2.519 117 S HA 0.629 5.100 4.470 0.002 0.000 0.309 117 S C 0.938 175.556 174.600 0.031 0.000 1.100 117 S CA 0.228 58.441 58.200 0.022 0.000 1.059 117 S CB 1.740 64.954 63.200 0.023 0.000 1.008 117 S HN 0.640 nan 8.310 nan 0.000 0.478 118 E N 2.768 122.997 120.200 0.049 0.000 2.268 118 E HA 0.023 4.374 4.350 0.002 0.000 0.195 118 E C 0.973 177.622 176.600 0.083 0.000 0.995 118 E CA 0.864 57.296 56.400 0.054 0.000 0.836 118 E CB -0.152 29.578 29.700 0.050 0.000 0.763 118 E HN 0.768 nan 8.360 nan 0.000 0.491 119 F N 0.820 120.737 119.950 -0.055 0.000 2.163 119 F HA -0.015 4.513 4.527 0.002 0.000 0.297 119 F C 2.082 177.859 175.800 -0.037 0.000 1.094 119 F CA 1.138 59.092 58.000 -0.077 0.000 1.290 119 F CB -0.395 38.492 39.000 -0.189 0.000 1.017 119 F HN 0.026 nan 8.300 nan 0.000 0.483 120 A N 0.055 122.806 122.820 -0.114 0.000 1.902 120 A HA -0.191 4.131 4.320 0.002 0.000 0.217 120 A C 1.989 179.468 177.584 -0.175 0.000 1.181 120 A CA 2.008 53.933 52.037 -0.187 0.000 0.623 120 A CB -0.977 17.971 19.000 -0.087 0.000 0.818 120 A HN 0.413 nan 8.150 nan 0.000 0.443 121 D N -0.954 119.391 120.400 -0.091 0.000 2.097 121 D HA -0.148 4.493 4.640 0.002 0.000 0.195 121 D C 1.628 177.881 176.300 -0.077 0.000 0.989 121 D CA 1.406 55.368 54.000 -0.064 0.000 0.827 121 D CB -0.554 40.239 40.800 -0.012 0.000 0.966 121 D HN 0.494 nan 8.370 nan 0.000 0.456 122 F N 1.688 121.496 119.950 -0.236 0.000 2.095 122 F HA -0.253 4.275 4.527 0.003 0.000 0.298 122 F C 2.159 177.771 175.800 -0.313 0.000 1.104 122 F CA 1.230 59.079 58.000 -0.251 0.000 1.232 122 F CB -0.342 38.494 39.000 -0.274 0.000 0.987 122 F HN -0.201 nan 8.300 nan 0.000 0.475 123 V N 0.833 120.486 119.914 -0.434 0.000 2.343 123 V HA -0.348 3.773 4.120 0.002 0.000 0.247 123 V C 2.473 178.356 176.094 -0.350 0.000 1.051 123 V CA 2.253 64.264 62.300 -0.481 0.000 1.036 123 V CB -1.037 30.510 31.823 -0.460 0.000 0.654 123 V HN 0.536 nan 8.190 nan 0.000 0.451 124 Q N -0.069 119.575 119.800 -0.259 0.000 2.077 124 Q HA -0.295 4.047 4.340 0.002 0.000 0.206 124 Q C 1.957 177.838 176.000 -0.199 0.000 0.989 124 Q CA 2.387 58.078 55.803 -0.186 0.000 0.853 124 Q CB -0.179 28.479 28.738 -0.133 0.000 0.907 124 Q HN 0.636 nan 8.270 nan 0.000 0.418 125 D N -0.313 119.948 120.400 -0.231 0.000 2.097 125 D HA -0.141 4.500 4.640 0.002 0.000 0.195 125 D C 2.010 178.145 176.300 -0.275 0.000 0.989 125 D CA 1.346 55.213 54.000 -0.222 0.000 0.827 125 D CB -0.290 40.387 40.800 -0.205 0.000 0.966 125 D HN 0.153 nan 8.370 nan 0.000 0.456 126 V N 1.123 120.776 119.914 -0.435 0.000 2.343 126 V HA -0.214 3.908 4.120 0.002 0.000 0.247 126 V C 2.563 178.511 176.094 -0.243 0.000 1.051 126 V CA 1.112 63.172 62.300 -0.400 0.000 1.036 126 V CB -0.505 30.970 31.823 -0.581 0.000 0.654 126 V HN 0.231 nan 8.190 nan 0.000 0.451 127 L N -0.532 120.560 121.223 -0.218 0.000 2.265 127 L HA -0.201 4.141 4.340 0.002 0.000 0.215 127 L C 2.476 179.278 176.870 -0.113 0.000 1.117 127 L CA 1.429 56.182 54.840 -0.145 0.000 0.782 127 L CB -0.701 41.279 42.059 -0.131 0.000 0.914 127 L HN 0.334 nan 8.230 nan 0.000 0.441 128 K N -0.569 119.761 120.400 -0.117 0.000 2.147 128 K HA -0.110 4.211 4.320 0.002 0.000 0.205 128 K C 1.950 178.505 176.600 -0.077 0.000 1.049 128 K CA 1.708 57.942 56.287 -0.088 0.000 0.936 128 K CB -0.101 32.349 32.500 -0.085 0.000 0.722 128 K HN 0.324 nan 8.250 nan 0.000 0.446 129 T N -0.225 114.276 114.554 -0.088 0.000 3.004 129 T HA -0.047 4.304 4.350 0.002 0.000 0.243 129 T C 0.223 174.885 174.700 -0.064 0.000 1.020 129 T CA 0.477 62.535 62.100 -0.071 0.000 1.145 129 T CB 0.119 68.942 68.868 -0.073 0.000 0.876 129 T HN 0.084 nan 8.240 nan 0.000 0.449 130 D N 2.243 122.596 120.400 -0.078 0.000 2.464 130 D HA 0.268 4.910 4.640 0.002 0.000 0.243 130 D C -1.950 174.310 176.300 -0.066 0.000 1.104 130 D CA -2.670 51.293 54.000 -0.062 0.000 0.883 130 D CB 1.675 42.441 40.800 -0.056 0.000 1.050 130 D HN -0.014 nan 8.370 nan 0.000 0.524 131 P HA -0.099 nan 4.420 nan 0.000 0.225 131 P C 1.132 178.405 177.300 -0.044 0.000 1.148 131 P CA 0.962 64.031 63.100 -0.052 0.000 0.779 131 P CB 0.080 31.755 31.700 -0.042 0.000 0.780 132 T N -5.052 109.482 114.554 -0.034 0.000 3.044 132 T HA 0.252 4.604 4.350 0.002 0.000 0.255 132 T C 1.760 176.448 174.700 -0.019 0.000 1.073 132 T CA 1.027 63.114 62.100 -0.022 0.000 1.125 132 T CB -1.039 67.823 68.868 -0.009 0.000 0.908 132 T HN 0.188 nan 8.240 nan 0.000 0.480 133 G N 1.451 110.232 108.800 -0.030 0.000 2.189 133 G HA2 -0.247 3.714 3.960 0.002 0.000 0.267 133 G HA3 -0.247 3.714 3.960 0.002 0.000 0.267 133 G C 0.744 175.654 174.900 0.018 0.000 0.975 133 G CA 0.555 45.639 45.100 -0.028 0.000 0.644 133 G HN 0.584 nan 8.290 nan 0.000 0.537 134 L N 1.554 122.790 121.223 0.022 0.000 2.599 134 L HA 0.093 4.434 4.340 0.002 0.000 0.230 134 L C 2.764 179.658 176.870 0.040 0.000 1.141 134 L CA 1.216 56.081 54.840 0.041 0.000 0.877 134 L CB -0.184 41.895 42.059 0.034 0.000 1.009 134 L HN 0.477 nan 8.230 nan 0.000 0.447 135 S N -1.939 113.777 115.700 0.027 0.000 2.453 135 S HA -0.075 4.397 4.470 0.002 0.000 0.231 135 S C 1.199 175.829 174.600 0.049 0.000 1.005 135 S CA 0.081 58.298 58.200 0.028 0.000 0.949 135 S CB -0.115 63.092 63.200 0.011 0.000 0.774 135 S HN 0.282 nan 8.310 nan 0.000 0.510 136 S N 2.239 117.981 115.700 0.070 0.000 2.465 136 S HA 0.318 4.789 4.470 0.002 0.000 0.279 136 S C 1.426 176.104 174.600 0.131 0.000 1.201 136 S CA -0.054 58.218 58.200 0.121 0.000 1.053 136 S CB 0.781 64.087 63.200 0.176 0.000 0.953 136 S HN 0.557 nan 8.310 nan 0.000 0.488 137 T N 3.113 117.735 114.554 0.114 0.000 2.788 137 T HA -0.112 4.239 4.350 0.002 0.000 0.268 137 T C 1.733 176.509 174.700 0.127 0.000 1.044 137 T CA 1.637 63.796 62.100 0.099 0.000 1.139 137 T CB -0.632 68.278 68.868 0.071 0.000 0.867 137 T HN 0.437 nan 8.240 nan 0.000 0.454 138 V N 1.586 121.594 119.914 0.157 0.000 2.343 138 V HA -0.064 4.057 4.120 0.002 0.000 0.247 138 V C 2.697 178.969 176.094 0.296 0.000 1.051 138 V CA 1.479 63.883 62.300 0.173 0.000 1.036 138 V CB -0.698 31.208 31.823 0.139 0.000 0.654 138 V HN 0.504 nan 8.190 nan 0.000 0.451 139 I N 0.519 121.308 120.570 0.364 0.000 2.202 139 I HA -0.189 3.982 4.170 0.002 0.000 0.242 139 I C 2.714 179.023 176.117 0.321 0.000 1.091 139 I CA 1.387 62.935 61.300 0.414 0.000 1.368 139 I CB -0.637 37.531 38.000 0.281 0.000 1.058 139 I HN 0.281 nan 8.210 nan 0.000 0.410 140 A N 0.930 123.872 122.820 0.205 0.000 1.908 140 A HA -0.194 4.127 4.320 0.002 0.000 0.218 140 A C 2.538 180.203 177.584 0.135 0.000 1.181 140 A CA 1.973 54.097 52.037 0.145 0.000 0.627 140 A CB -0.795 18.264 19.000 0.098 0.000 0.818 140 A HN 0.444 nan 8.150 nan 0.000 0.445 141 A N -1.259 121.643 122.820 0.137 0.000 1.930 141 A HA -0.008 4.313 4.320 0.002 0.000 0.217 141 A C 2.030 179.683 177.584 0.116 0.000 1.175 141 A CA 1.556 53.650 52.037 0.096 0.000 0.627 141 A CB -0.676 18.367 19.000 0.071 0.000 0.815 141 A HN 0.722 nan 8.150 nan 0.000 0.443 142 F N 0.809 120.791 119.950 0.052 0.000 2.102 142 F HA -0.151 4.377 4.527 0.002 0.000 0.298 142 F C 2.203 178.072 175.800 0.115 0.000 1.105 142 F CA 1.966 60.001 58.000 0.058 0.000 1.239 142 F CB -0.493 38.572 39.000 0.109 0.000 0.991 142 F HN 0.018 nan 8.300 nan 0.000 0.474 143 V N 1.333 121.311 119.914 0.108 0.000 2.282 143 V HA -0.388 3.733 4.120 0.002 0.000 0.249 143 V C 2.318 178.396 176.094 -0.027 0.000 1.057 143 V CA 2.331 64.629 62.300 -0.003 0.000 1.032 143 V CB -0.905 30.972 31.823 0.090 0.000 0.645 143 V HN 0.430 nan 8.190 nan 0.000 0.447 144 N N -0.121 118.577 118.700 -0.003 0.000 2.166 144 N HA -0.118 4.624 4.740 0.002 0.000 0.186 144 N C 1.785 177.262 175.510 -0.055 0.000 1.019 144 N CA 1.378 54.422 53.050 -0.011 0.000 0.856 144 N CB -0.308 38.180 38.487 0.002 0.000 0.993 144 N HN 0.368 nan 8.380 nan 0.000 0.426 145 V N 1.175 121.027 119.914 -0.104 0.000 2.295 145 V HA -0.208 3.913 4.120 0.002 0.000 0.246 145 V C 2.037 178.023 176.094 -0.181 0.000 1.049 145 V CA 1.274 63.488 62.300 -0.143 0.000 1.024 145 V CB -0.654 31.080 31.823 -0.149 0.000 0.648 145 V HN 0.161 nan 8.190 nan 0.000 0.447 146 F N 1.845 121.532 119.950 -0.438 0.000 2.091 146 F HA -0.155 4.373 4.527 0.002 0.000 0.299 146 F C 2.195 177.880 175.800 -0.192 0.000 1.103 146 F CA 1.954 59.726 58.000 -0.379 0.000 1.228 146 F CB -0.862 37.829 39.000 -0.515 0.000 0.984 146 F HN 0.159 nan 8.300 nan 0.000 0.477 147 G N -1.077 107.749 108.800 0.042 0.000 2.440 147 G HA2 -0.270 3.691 3.960 0.002 0.000 0.218 147 G HA3 -0.270 3.691 3.960 0.002 0.000 0.218 147 G C 1.606 176.444 174.900 -0.104 0.000 1.154 147 G CA 1.415 46.516 45.100 0.002 0.000 0.767 147 G HN 0.407 nan 8.290 nan 0.000 0.552 148 T N 0.729 115.215 114.554 -0.114 0.000 2.915 148 T HA -0.054 4.297 4.350 0.002 0.000 0.269 148 T C 2.143 176.747 174.700 -0.160 0.000 1.071 148 T CA 0.966 62.994 62.100 -0.120 0.000 1.132 148 T CB -0.063 68.739 68.868 -0.109 0.000 0.878 148 T HN 0.139 nan 8.240 nan 0.000 0.479 149 L N 1.621 122.705 121.223 -0.231 0.000 2.179 149 L HA 0.230 4.572 4.340 0.002 0.000 0.208 149 L C 0.875 177.617 176.870 -0.213 0.000 1.096 149 L CA 0.693 55.383 54.840 -0.250 0.000 0.779 149 L CB -0.154 41.711 42.059 -0.324 0.000 0.922 149 L HN 0.196 nan 8.230 nan 0.000 0.443 150 V N -2.814 116.925 119.914 -0.292 0.000 3.093 150 V HA 0.645 4.766 4.120 0.002 0.000 0.320 150 V C 0.432 176.461 176.094 -0.108 0.000 1.093 150 V CA -0.419 61.758 62.300 -0.206 0.000 1.016 150 V CB 0.937 32.553 31.823 -0.345 0.000 1.096 150 V HN 0.331 nan 8.190 nan 0.000 0.452 151 S N 1.655 117.326 115.700 -0.049 0.000 2.584 151 S HA 0.245 4.716 4.470 0.002 0.000 0.270 151 S C 0.409 174.987 174.600 -0.037 0.000 1.346 151 S CA -0.061 58.122 58.200 -0.027 0.000 1.018 151 S CB 0.266 63.466 63.200 -0.000 0.000 0.899 151 S HN 1.215 nan 8.310 nan 0.000 0.542 152 S N 1.820 117.494 115.700 -0.043 0.000 2.573 152 S HA 0.328 4.799 4.470 0.002 0.000 0.297 152 S C 0.187 174.733 174.600 -0.091 0.000 1.280 152 S CA -0.177 57.983 58.200 -0.066 0.000 1.061 152 S CB 0.176 63.328 63.200 -0.080 0.000 0.812 152 S HN 0.919 nan 8.310 nan 0.000 0.500 153 S N 0.467 116.107 115.700 -0.100 0.000 2.541 153 S HA 0.374 4.845 4.470 0.002 0.000 0.271 153 S C 0.157 174.684 174.600 -0.121 0.000 1.133 153 S CA -0.799 57.334 58.200 -0.111 0.000 0.876 153 S CB 0.740 63.944 63.200 0.007 0.000 1.105 153 S HN 0.766 nan 8.310 nan 0.000 0.470 154 H N 2.500 121.587 119.070 0.029 0.000 2.502 154 H HA 0.207 4.764 4.556 0.002 0.000 0.283 154 H C 0.106 175.449 175.328 0.024 0.000 1.015 154 H CA 0.582 56.644 56.048 0.023 0.000 1.298 154 H CB 0.162 29.934 29.762 0.017 0.000 1.411 154 H HN 0.472 nan 8.280 nan 0.000 0.556 155 N N 0.857 119.634 118.700 0.130 0.000 2.598 155 N HA 0.047 4.789 4.740 0.002 0.000 0.309 155 N C 0.650 176.202 175.510 0.069 0.000 1.645 155 N CA -0.000 53.102 53.050 0.087 0.000 0.936 155 N CB 0.784 39.316 38.487 0.075 0.000 1.323 155 N HN 0.050 nan 8.380 nan 0.000 0.497 156 T N 0.662 115.261 114.554 0.076 0.000 2.720 156 T HA -0.145 4.206 4.350 0.002 0.000 0.268 156 T C 1.115 175.841 174.700 0.042 0.000 1.037 156 T CA 1.433 63.591 62.100 0.097 0.000 1.144 156 T CB 0.036 68.962 68.868 0.097 0.000 0.864 156 T HN 0.249 nan 8.240 nan 0.000 0.444 157 D N 1.093 121.511 120.400 0.030 0.000 2.106 157 D HA -0.118 4.523 4.640 0.002 0.000 0.191 157 D C 2.425 178.710 176.300 -0.025 0.000 0.997 157 D CA 1.297 55.302 54.000 0.009 0.000 0.834 157 D CB -0.385 40.426 40.800 0.019 0.000 0.956 157 D HN 0.361 nan 8.370 nan 0.000 0.448 158 Q N 0.231 120.021 119.800 -0.017 0.000 2.050 158 Q HA -0.111 4.230 4.340 0.002 0.000 0.202 158 Q C 1.777 177.732 176.000 -0.075 0.000 0.980 158 Q CA 1.369 57.152 55.803 -0.034 0.000 0.840 158 Q CB -0.200 28.531 28.738 -0.011 0.000 0.898 158 Q HN 0.243 nan 8.270 nan 0.000 0.424 159 D N -0.179 120.180 120.400 -0.068 0.000 2.117 159 D HA -0.111 4.531 4.640 0.002 0.000 0.197 159 D C 1.683 177.691 176.300 -0.486 0.000 0.987 159 D CA 1.387 55.317 54.000 -0.115 0.000 0.829 159 D CB -0.293 40.565 40.800 0.096 0.000 0.961 159 D HN 0.300 nan 8.370 nan 0.000 0.460 160 A N 0.317 122.720 122.820 -0.695 0.000 1.902 160 A HA -0.113 4.209 4.320 0.002 0.000 0.217 160 A C 2.320 179.686 177.584 -0.363 0.000 1.181 160 A CA 0.897 52.272 52.037 -1.104 0.000 0.623 160 A CB -0.712 17.931 19.000 -0.594 0.000 0.818 160 A HN 0.224 nan 8.150 nan 0.000 0.443 161 L N -0.844 120.276 121.223 -0.172 0.000 2.046 161 L HA -0.183 4.158 4.340 0.002 0.000 0.208 161 L C 3.101 179.910 176.870 -0.103 0.000 1.077 161 L CA 1.031 55.822 54.840 -0.083 0.000 0.747 161 L CB -0.665 41.354 42.059 -0.067 0.000 0.896 161 L HN 0.440 nan 8.230 nan 0.000 0.432 162 A N 0.320 123.066 122.820 -0.123 0.000 1.940 162 A HA -0.195 4.127 4.320 0.002 0.000 0.219 162 A C 2.537 180.073 177.584 -0.080 0.000 1.176 162 A CA 1.730 53.712 52.037 -0.091 0.000 0.631 162 A CB -0.677 18.277 19.000 -0.076 0.000 0.814 162 A HN 0.408 nan 8.150 nan 0.000 0.446 163 A N -0.534 122.219 122.820 -0.113 0.000 2.024 163 A HA -0.019 4.302 4.320 0.002 0.000 0.220 163 A C 2.006 179.594 177.584 0.007 0.000 1.164 163 A CA 1.517 53.541 52.037 -0.022 0.000 0.643 163 A CB -0.490 18.519 19.000 0.014 0.000 0.806 163 A HN 0.503 nan 8.150 nan 0.000 0.451 164 L N -1.571 119.640 121.223 -0.020 0.000 2.446 164 L HA 0.030 4.371 4.340 0.002 0.000 0.219 164 L C 2.515 179.347 176.870 -0.063 0.000 1.116 164 L CA 0.098 54.914 54.840 -0.039 0.000 0.844 164 L CB -0.311 41.693 42.059 -0.092 0.000 0.970 164 L HN 0.291 nan 8.230 nan 0.000 0.457 165 R N -0.107 120.354 120.500 -0.064 0.000 2.105 165 R HA -0.121 4.220 4.340 0.002 0.000 0.239 165 R C 1.985 178.251 176.300 -0.058 0.000 1.135 165 R CA 1.813 57.875 56.100 -0.063 0.000 0.967 165 R CB -0.779 29.488 30.300 -0.056 0.000 0.861 165 R HN 0.282 nan 8.270 nan 0.000 0.442 166 T N 1.463 115.979 114.554 -0.065 0.000 3.035 166 T HA 0.051 4.402 4.350 0.002 0.000 0.268 166 T C 1.525 176.170 174.700 -0.091 0.000 1.109 166 T CA 0.698 62.747 62.100 -0.085 0.000 1.119 166 T CB 0.057 68.856 68.868 -0.114 0.000 0.900 166 T HN 0.176 nan 8.240 nan 0.000 0.503 167 L N 1.848 123.028 121.223 -0.072 0.000 2.628 167 L HA 0.198 4.539 4.340 0.002 0.000 0.229 167 L C 1.311 178.156 176.870 -0.042 0.000 1.137 167 L CA -0.266 54.535 54.840 -0.064 0.000 0.909 167 L CB -0.862 41.165 42.059 -0.054 0.000 1.137 167 L HN 0.257 nan 8.230 nan 0.000 0.470 168 T N -4.181 110.350 114.554 -0.039 0.000 2.813 168 T HA 0.057 4.409 4.350 0.002 0.000 0.297 168 T C 1.322 176.020 174.700 -0.004 0.000 1.036 168 T CA -0.198 61.885 62.100 -0.028 0.000 1.044 168 T CB 1.305 70.152 68.868 -0.035 0.000 0.993 168 T HN -0.004 nan 8.240 nan 0.000 0.535 169 T N 1.354 115.911 114.554 0.004 0.000 2.788 169 T HA -0.038 4.313 4.350 0.002 0.000 0.268 169 T C 2.353 177.071 174.700 0.029 0.000 1.044 169 T CA 1.365 63.478 62.100 0.022 0.000 1.139 169 T CB -0.768 68.112 68.868 0.021 0.000 0.867 169 T HN 0.797 nan 8.240 nan 0.000 0.454 170 A N 1.188 124.019 122.820 0.018 0.000 1.898 170 A HA -0.096 4.225 4.320 0.002 0.000 0.216 170 A C 2.397 180.005 177.584 0.040 0.000 1.181 170 A CA 1.030 53.082 52.037 0.025 0.000 0.620 170 A CB -0.460 18.547 19.000 0.011 0.000 0.819 170 A HN 0.336 nan 8.150 nan 0.000 0.442 171 Q N -0.374 119.444 119.800 0.030 0.000 2.046 171 Q HA -0.145 4.196 4.340 0.002 0.000 0.200 171 Q C 2.425 178.480 176.000 0.091 0.000 0.975 171 Q CA 2.273 58.103 55.803 0.046 0.000 0.836 171 Q CB -0.789 27.953 28.738 0.007 0.000 0.896 171 Q HN 0.867 nan 8.270 nan 0.000 0.428 172 T N -1.242 113.356 114.554 0.074 0.000 2.915 172 T HA 0.004 4.355 4.350 0.002 0.000 0.269 172 T C 1.948 176.758 174.700 0.183 0.000 1.071 172 T CA 1.101 63.281 62.100 0.134 0.000 1.132 172 T CB -0.179 68.741 68.868 0.087 0.000 0.878 172 T HN 0.241 nan 8.240 nan 0.000 0.479 173 A N 1.880 124.773 122.820 0.122 0.000 1.877 173 A HA -0.040 4.282 4.320 0.002 0.000 0.216 173 A C 2.647 180.300 177.584 0.116 0.000 1.186 173 A CA 2.095 54.194 52.037 0.104 0.000 0.620 173 A CB -1.480 17.560 19.000 0.067 0.000 0.822 173 A HN 0.536 nan 8.150 nan 0.000 0.443 174 T N -1.581 113.047 114.554 0.123 0.000 2.746 174 T HA -0.162 4.190 4.350 0.002 0.000 0.267 174 T C 1.802 176.612 174.700 0.183 0.000 1.039 174 T CA 1.623 63.796 62.100 0.120 0.000 1.142 174 T CB -0.451 68.484 68.868 0.112 0.000 0.866 174 T HN 0.504 nan 8.240 nan 0.000 0.444 175 Y N 2.902 123.282 120.300 0.133 0.000 2.114 175 Y HA -0.213 4.338 4.550 0.002 0.000 0.282 175 Y C 2.216 178.267 175.900 0.253 0.000 1.165 175 Y CA 1.334 59.578 58.100 0.241 0.000 1.148 175 Y CB -0.498 38.082 38.460 0.199 0.000 0.972 175 Y HN 0.146 nan 8.280 nan 0.000 0.504 176 N N -0.000 118.827 118.700 0.213 0.000 2.244 176 N HA -0.121 4.621 4.740 0.002 0.000 0.183 176 N C 1.891 177.410 175.510 0.015 0.000 1.016 176 N CA 1.291 54.404 53.050 0.106 0.000 0.866 176 N CB -0.355 38.214 38.487 0.135 0.000 0.980 176 N HN 0.424 nan 8.380 nan 0.000 0.430 177 R N 0.525 121.031 120.500 0.009 0.000 2.092 177 R HA 0.066 4.407 4.340 0.002 0.000 0.231 177 R C 1.524 177.742 176.300 -0.137 0.000 1.119 177 R CA 1.022 57.096 56.100 -0.043 0.000 0.970 177 R CB -0.202 30.084 30.300 -0.023 0.000 0.864 177 R HN 0.395 nan 8.270 nan 0.000 0.440 178 N N -0.754 117.821 118.700 -0.208 0.000 2.300 178 N HA -0.048 4.693 4.740 0.002 0.000 0.179 178 N C -0.320 174.642 175.510 -0.913 0.000 1.016 178 N CA 0.615 53.353 53.050 -0.521 0.000 0.876 178 N CB 0.274 38.441 38.487 -0.533 0.000 0.979 178 N HN -0.001 nan 8.380 nan 0.000 0.432 179 F N 1.047 120.840 119.950 -0.262 0.000 2.523 179 F HA 0.377 4.905 4.527 0.002 0.000 0.322 179 F C -2.268 173.419 175.800 -0.188 0.000 1.361 179 F CA -2.298 55.529 58.000 -0.288 0.000 1.151 179 F CB 0.745 39.422 39.000 -0.537 0.000 1.391 179 F HN -0.185 nan 8.300 nan 0.000 0.566 180 P HA 0.164 nan 4.420 nan 0.000 0.270 180 P C -0.256 177.052 177.300 0.013 0.000 1.223 180 P CA 0.036 63.129 63.100 -0.012 0.000 0.785 180 P CB 1.839 33.517 31.700 -0.037 0.000 0.923 181 S N -0.353 115.354 115.700 0.012 0.000 2.536 181 S HA 0.525 4.996 4.470 0.002 0.000 0.271 181 S C 0.794 175.390 174.600 -0.007 0.000 1.134 181 S CA -0.154 58.054 58.200 0.012 0.000 0.897 181 S CB 1.096 64.310 63.200 0.023 0.000 1.094 181 S HN 0.421 nan 8.310 nan 0.000 0.473 182 A N 3.269 126.084 122.820 -0.010 0.000 2.121 182 A HA 0.187 4.508 4.320 0.002 0.000 0.218 182 A C 1.942 179.511 177.584 -0.027 0.000 1.154 182 A CA 1.652 53.678 52.037 -0.019 0.000 0.679 182 A CB -1.121 17.865 19.000 -0.022 0.000 0.795 182 A HN 1.200 nan 8.150 nan 0.000 0.458 183 G N -0.615 108.166 108.800 -0.032 0.000 2.509 183 G HA2 0.120 4.081 3.960 0.002 0.000 0.218 183 G HA3 0.120 4.081 3.960 0.002 0.000 0.218 183 G C 0.604 175.458 174.900 -0.077 0.000 1.124 183 G CA 0.177 45.244 45.100 -0.055 0.000 0.776 183 G HN 0.432 nan 8.290 nan 0.000 0.547 184 L N 1.061 122.244 121.223 -0.067 0.000 2.292 184 L HA 0.519 4.860 4.340 0.002 0.000 0.284 184 L C 1.189 178.043 176.870 -0.027 0.000 1.065 184 L CA -0.866 53.937 54.840 -0.063 0.000 0.806 184 L CB 1.519 43.554 42.059 -0.040 0.000 1.175 184 L HN 0.100 nan 8.230 nan 0.000 0.431 185 G N 1.537 110.327 108.800 -0.017 0.000 2.621 185 G HA2 0.491 4.453 3.960 0.002 0.000 0.271 185 G HA3 0.491 4.453 3.960 0.002 0.000 0.271 185 G C -0.156 174.747 174.900 0.005 0.000 1.236 185 G CA -0.323 44.775 45.100 -0.003 0.000 0.958 185 G HN 0.780 nan 8.290 nan 0.000 0.512 186 A N 0.849 123.673 122.820 0.007 0.000 2.445 186 A HA 0.529 4.850 4.320 0.002 0.000 0.242 186 A C -1.598 175.996 177.584 0.017 0.000 1.075 186 A CA -0.849 51.194 52.037 0.010 0.000 0.777 186 A CB -0.125 18.880 19.000 0.008 0.000 1.013 186 A HN 0.550 nan 8.150 nan 0.000 0.493 187 P HA 0.152 nan 4.420 nan 0.000 0.265 187 P C 0.854 178.168 177.300 0.024 0.000 1.193 187 P CA 1.440 64.555 63.100 0.026 0.000 0.765 187 P CB 0.630 32.345 31.700 0.026 0.000 0.823 188 G N 2.618 111.434 108.800 0.028 0.000 2.168 188 G HA2 -0.325 3.636 3.960 0.002 0.000 0.263 188 G HA3 -0.325 3.636 3.960 0.002 0.000 0.263 188 G C 0.936 175.850 174.900 0.023 0.000 0.977 188 G CA 0.615 45.730 45.100 0.025 0.000 0.659 188 G HN 0.691 nan 8.290 nan 0.000 0.533 189 S N -1.656 114.058 115.700 0.023 0.000 2.503 189 S HA 0.202 4.673 4.470 0.002 0.000 0.217 189 S C 1.630 176.245 174.600 0.025 0.000 0.999 189 S CA 1.227 59.439 58.200 0.021 0.000 0.914 189 S CB 0.099 63.310 63.200 0.018 0.000 0.782 189 S HN 1.998 nan 8.310 nan 0.000 0.520 190 C N 1.827 121.146 119.300 0.030 0.000 4.235 190 C HA -0.143 4.318 4.460 0.002 0.000 0.301 190 C C -0.046 174.964 174.990 0.034 0.000 1.409 190 C CA 0.513 59.552 59.018 0.036 0.000 2.024 190 C CB -2.748 25.013 27.740 0.035 0.000 1.286 190 C HN 0.787 nan 8.230 nan 0.000 0.746 191 Q N -0.245 119.573 119.800 0.030 0.000 2.421 191 Q HA 0.540 4.881 4.340 0.002 0.000 0.280 191 Q C 0.098 176.112 176.000 0.024 0.000 1.085 191 Q CA -0.276 55.544 55.803 0.028 0.000 0.807 191 Q CB 2.117 30.868 28.738 0.022 0.000 1.405 191 Q HN 0.528 nan 8.270 nan 0.000 0.419 192 T N -0.552 114.017 114.554 0.024 0.000 2.788 192 T HA 0.551 4.903 4.350 0.002 0.000 0.280 192 T C 0.355 175.055 174.700 -0.000 0.000 0.984 192 T CA 0.280 62.386 62.100 0.011 0.000 0.972 192 T CB 0.717 69.598 68.868 0.022 0.000 1.039 192 T HN 0.682 nan 8.240 nan 0.000 0.530 193 G N 0.081 108.872 108.800 -0.016 0.000 3.075 193 G HA2 0.643 4.604 3.960 0.002 0.000 0.156 193 G HA3 0.643 4.604 3.960 0.002 0.000 0.156 193 G C -0.262 174.626 174.900 -0.021 0.000 1.403 193 G CA -0.063 45.026 45.100 -0.019 0.000 1.033 193 G HN 0.981 nan 8.290 nan 0.000 0.589 194 A N -1.118 121.685 122.820 -0.029 0.000 2.302 194 A HA 0.623 4.944 4.320 0.002 0.000 0.285 194 A C 1.387 178.939 177.584 -0.054 0.000 1.105 194 A CA 0.527 52.544 52.037 -0.034 0.000 0.816 194 A CB 1.039 20.020 19.000 -0.031 0.000 1.067 194 A HN 1.455 nan 8.150 nan 0.000 0.489 195 A N 0.626 123.407 122.820 -0.066 0.000 2.119 195 A HA 0.354 4.676 4.320 0.002 0.000 0.216 195 A C 1.184 178.679 177.584 -0.147 0.000 1.152 195 A CA 1.721 53.685 52.037 -0.122 0.000 0.708 195 A CB -0.542 18.393 19.000 -0.107 0.000 0.805 195 A HN 1.478 nan 8.150 nan 0.000 0.460 196 T N -3.518 110.986 114.554 -0.084 0.000 2.864 196 T HA 0.666 5.017 4.350 0.002 0.000 0.299 196 T C -1.052 173.626 174.700 -0.036 0.000 1.166 196 T CA -0.732 61.333 62.100 -0.058 0.000 1.007 196 T CB 2.240 71.082 68.868 -0.045 0.000 1.219 196 T HN 0.202 nan 8.240 nan 0.000 0.506 197 E N -0.135 120.050 120.200 -0.025 0.000 2.343 197 E HA 0.488 4.839 4.350 0.002 0.000 0.278 197 E C -1.502 175.024 176.600 -0.123 0.000 0.910 197 E CA -0.734 55.637 56.400 -0.048 0.000 0.757 197 E CB 2.206 31.897 29.700 -0.014 0.000 1.218 197 E HN 0.731 nan 8.360 nan 0.000 0.435 198 T N 2.812 117.292 114.554 -0.122 0.000 2.743 198 T HA 0.294 4.646 4.350 0.002 0.000 0.292 198 T C 0.407 175.005 174.700 -0.170 0.000 0.972 198 T CA -0.441 61.562 62.100 -0.161 0.000 0.967 198 T CB 1.384 70.191 68.868 -0.101 0.000 0.926 198 T HN 0.290 nan 8.240 nan 0.000 0.459 199 V N 2.763 122.523 119.914 -0.256 0.000 2.939 199 V HA 0.322 4.443 4.120 0.002 0.000 0.228 199 V C 2.059 178.078 176.094 -0.125 0.000 1.162 199 V CA 1.052 63.245 62.300 -0.178 0.000 1.222 199 V CB -0.810 30.899 31.823 -0.191 0.000 1.053 199 V HN 0.868 nan 8.190 nan 0.000 0.504 200 G N -0.116 108.606 108.800 -0.130 0.000 2.908 200 G HA2 0.294 4.256 3.960 0.002 0.000 0.188 200 G HA3 0.294 4.256 3.960 0.002 0.000 0.188 200 G C 1.057 175.911 174.900 -0.078 0.000 1.903 200 G CA 0.701 45.755 45.100 -0.077 0.000 0.883 200 G HN 0.628 nan 8.290 nan 0.000 0.515 201 G N -0.218 108.541 108.800 -0.068 0.000 3.690 201 G HA2 0.434 4.395 3.960 0.002 0.000 0.283 201 G HA3 0.434 4.395 3.960 0.002 0.000 0.283 201 G C 0.045 174.902 174.900 -0.071 0.000 1.057 201 G CA 0.153 45.218 45.100 -0.058 0.000 0.821 201 G HN 0.390 nan 8.290 nan 0.000 0.526 202 S N 0.017 115.647 115.700 -0.116 0.000 2.475 202 S HA 0.451 4.922 4.470 0.002 0.000 0.298 202 S C -0.425 174.032 174.600 -0.238 0.000 1.119 202 S CA -0.514 57.603 58.200 -0.139 0.000 1.085 202 S CB 2.264 65.394 63.200 -0.116 0.000 1.028 202 S HN 0.392 nan 8.310 nan 0.000 0.489 203 Q N 1.888 121.611 119.800 -0.128 0.000 2.257 203 Q HA 0.320 4.662 4.340 0.002 0.000 0.255 203 Q C -1.260 174.736 176.000 -0.007 0.000 0.920 203 Q CA -0.405 55.332 55.803 -0.110 0.000 0.927 203 Q CB 0.622 29.341 28.738 -0.031 0.000 1.229 203 Q HN 0.760 nan 8.270 nan 0.000 0.433 204 H N 3.103 122.161 119.070 -0.021 0.000 2.489 204 H HA 0.374 4.931 4.556 0.002 0.000 0.343 204 H C -0.738 174.574 175.328 -0.027 0.000 1.086 204 H CA -0.960 55.078 56.048 -0.017 0.000 1.198 204 H CB 1.428 31.178 29.762 -0.019 0.000 1.490 204 H HN 0.456 nan 8.280 nan 0.000 0.504 205 L N 4.794 126.089 121.223 0.119 0.000 2.290 205 L HA 0.284 4.625 4.340 0.002 0.000 0.284 205 L C -0.541 176.284 176.870 -0.075 0.000 1.078 205 L CA -0.349 54.485 54.840 -0.010 0.000 0.815 205 L CB 0.604 42.712 42.059 0.081 0.000 1.162 205 L HN 0.362 nan 8.230 nan 0.000 0.435 206 L N 4.177 125.254 121.223 -0.244 0.000 2.322 206 L HA 0.574 4.915 4.340 0.002 0.000 0.281 206 L C -1.025 175.650 176.870 -0.324 0.000 1.014 206 L CA -0.612 54.130 54.840 -0.162 0.000 0.815 206 L CB 1.331 43.342 42.059 -0.079 0.000 1.247 206 L HN 0.425 nan 8.230 nan 0.000 0.421 207 Y N 0.362 120.712 120.300 0.084 0.000 2.625 207 Y HA 0.661 5.212 4.550 0.002 0.000 0.338 207 Y C -0.048 175.920 175.900 0.114 0.000 1.123 207 Y CA -0.752 57.423 58.100 0.125 0.000 1.046 207 Y CB 2.554 41.125 38.460 0.184 0.000 1.299 207 Y HN 0.610 nan 8.280 nan 0.000 0.464 208 S N -0.174 115.747 115.700 0.369 0.000 2.587 208 S HA 0.786 5.257 4.470 0.002 0.000 0.269 208 S C -1.988 172.863 174.600 0.418 0.000 1.154 208 S CA -0.971 57.369 58.200 0.233 0.000 0.824 208 S CB 1.673 64.978 63.200 0.176 0.000 1.118 208 S HN 0.970 nan 8.310 nan 0.000 0.462 209 W N -0.213 121.187 121.300 0.168 0.000 3.074 209 W HA 0.899 5.561 4.660 0.002 0.000 0.332 209 W C -0.506 176.093 176.519 0.133 0.000 1.253 209 W CA -0.543 56.883 57.345 0.134 0.000 1.180 209 W CB 0.728 30.256 29.460 0.115 0.000 1.445 209 W HN 1.183 nan 8.180 nan 0.000 0.573 210 G N -0.330 108.697 108.800 0.379 0.000 2.684 210 G HA2 0.618 4.579 3.960 0.002 0.000 0.290 210 G HA3 0.618 4.579 3.960 0.002 0.000 0.290 210 G C -1.373 173.668 174.900 0.235 0.000 1.425 210 G CA -0.394 44.849 45.100 0.238 0.000 0.822 210 G HN 1.089 nan 8.290 nan 0.000 0.482 211 G N -1.078 107.824 108.800 0.170 0.000 2.388 211 G HA2 0.548 4.509 3.960 0.002 0.000 0.330 211 G HA3 0.548 4.509 3.960 0.002 0.000 0.330 211 G C 0.253 175.205 174.900 0.087 0.000 1.142 211 G CA 0.078 45.256 45.100 0.129 0.000 0.908 211 G HN 1.172 nan 8.290 nan 0.000 0.473 212 T N -1.091 113.505 114.554 0.069 0.000 3.448 212 T HA 0.479 4.830 4.350 0.002 0.000 0.271 212 T C 1.487 176.207 174.700 0.033 0.000 1.002 212 T CA 0.491 62.620 62.100 0.049 0.000 0.995 212 T CB 0.950 69.847 68.868 0.049 0.000 1.153 212 T HN 0.633 nan 8.240 nan 0.000 0.510 213 A N 1.672 124.509 122.820 0.028 0.000 1.933 213 A HA 0.214 4.536 4.320 0.002 0.000 0.218 213 A C 1.100 178.688 177.584 0.006 0.000 1.175 213 A CA 0.622 52.668 52.037 0.015 0.000 0.628 213 A CB -0.356 18.650 19.000 0.010 0.000 0.814 213 A HN 0.628 nan 8.150 nan 0.000 0.444 214 I N 1.456 122.027 120.570 0.002 0.000 2.322 214 I HA 0.240 4.411 4.170 0.002 0.000 0.292 214 I C -0.355 175.760 176.117 -0.002 0.000 1.060 214 I CA -0.019 61.276 61.300 -0.008 0.000 1.309 214 I CB 0.171 38.158 38.000 -0.021 0.000 1.415 214 I HN 0.305 nan 8.210 nan 0.000 0.492 215 Q N 7.087 126.886 119.800 -0.002 0.000 2.306 215 Q HA 0.543 4.884 4.340 0.002 0.000 0.265 215 Q C -2.092 173.906 176.000 -0.002 0.000 1.022 215 Q CA -1.599 54.205 55.803 0.002 0.000 0.853 215 Q CB 1.893 30.634 28.738 0.004 0.000 1.327 215 Q HN 0.415 nan 8.270 nan 0.000 0.449 216 P HA 0.174 nan 4.420 nan 0.000 0.276 216 P C -0.718 176.581 177.300 -0.001 0.000 1.230 216 P CA -0.107 62.992 63.100 -0.002 0.000 0.776 216 P CB 0.667 32.368 31.700 0.002 0.000 0.888 217 T N -2.606 111.946 114.554 -0.003 0.000 2.916 217 T HA 0.356 4.708 4.350 0.002 0.000 0.292 217 T C 1.049 175.748 174.700 -0.001 0.000 1.055 217 T CA -0.283 61.816 62.100 -0.001 0.000 1.009 217 T CB 1.208 70.074 68.868 -0.003 0.000 1.118 217 T HN 0.294 nan 8.240 nan 0.000 0.497 218 S N 0.500 116.200 115.700 0.000 0.000 2.489 218 S HA 0.131 4.603 4.470 0.002 0.000 0.228 218 S C 0.820 175.420 174.600 0.001 0.000 0.995 218 S CA 0.170 58.371 58.200 0.001 0.000 0.934 218 S CB -0.605 62.596 63.200 0.002 0.000 0.771 218 S HN 0.882 nan 8.310 nan 0.000 0.522 219 T N 0.000 114.554 114.554 -0.000 0.000 3.816 219 T HA 0.000 4.351 4.350 0.002 0.000 0.228 219 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 219 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 219 T HN 0.000 nan 8.240 nan 0.000 0.658