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 2xqe_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII ARRKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.006 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 V N 0.908 120.815 119.914 -0.012 0.000 3.141 3 V HA -0.035 4.085 4.120 -0.000 0.000 0.454 3 V C -0.798 175.321 176.094 0.042 0.000 0.682 3 V CA 0.237 62.541 62.300 0.008 0.000 1.992 3 V CB -0.608 31.226 31.823 0.019 0.000 2.465 3 V HN 0.752 nan 8.190 nan 0.000 0.493 4 K N 3.056 123.506 120.400 0.083 0.000 2.201 4 K HA 0.670 4.990 4.320 -0.000 0.000 0.278 4 K C -0.285 176.427 176.600 0.187 0.000 1.027 4 K CA -0.829 55.507 56.287 0.083 0.000 0.909 4 K CB 1.677 34.206 32.500 0.049 0.000 1.062 4 K HN 0.470 nan 8.250 nan 0.000 0.465 5 K N 1.322 121.791 120.400 0.116 0.000 2.132 5 K HA 0.517 4.837 4.320 -0.000 0.000 0.241 5 K C -1.094 175.635 176.600 0.214 0.000 1.000 5 K CA -0.314 56.106 56.287 0.223 0.000 0.911 5 K CB 0.601 33.172 32.500 0.119 0.000 1.093 5 K HN 0.263 nan 8.250 nan 0.000 0.460 6 F N 0.844 120.812 119.950 0.029 0.000 2.547 6 F HA 0.391 4.918 4.527 -0.000 0.000 0.316 6 F C 0.107 175.913 175.800 0.010 0.000 1.121 6 F CA -0.943 57.082 58.000 0.041 0.000 0.911 6 F CB 1.635 40.623 39.000 -0.020 0.000 1.179 6 F HN 0.168 nan 8.300 nan 0.000 0.443 7 K N 4.102 124.638 120.400 0.227 0.000 2.414 7 K HA 0.099 4.419 4.320 -0.000 0.000 0.272 7 K C -1.915 174.749 176.600 0.107 0.000 0.993 7 K CA -1.169 55.219 56.287 0.168 0.000 0.964 7 K CB 0.406 33.033 32.500 0.212 0.000 0.925 7 K HN 0.264 nan 8.250 nan 0.000 0.487 8 P HA -0.071 nan 4.420 nan 0.000 0.261 8 P C -0.365 176.894 177.300 -0.068 0.000 1.650 8 P CA 0.260 63.287 63.100 -0.122 0.000 0.846 8 P CB -0.746 30.868 31.700 -0.144 0.000 1.758 9 Y N -0.995 119.314 120.300 0.015 0.000 2.497 9 Y HA 0.349 4.899 4.550 -0.000 0.000 0.345 9 Y C 0.384 176.291 175.900 0.012 0.000 1.204 9 Y CA -0.409 57.701 58.100 0.017 0.000 1.265 9 Y CB -0.849 37.634 38.460 0.038 0.000 1.121 9 Y HN 0.071 nan 8.280 nan 0.000 0.493 10 T N -0.671 113.807 114.554 -0.127 0.000 3.247 10 T HA 0.219 4.569 4.350 -0.000 0.000 0.395 10 T C -3.371 171.229 174.700 -0.167 0.000 1.772 10 T CA -1.291 60.746 62.100 -0.105 0.000 1.117 10 T CB 1.306 70.109 68.868 -0.108 0.000 1.626 10 T HN -0.034 nan 8.240 nan 0.000 0.481 11 P HA 0.187 nan 4.420 nan 0.000 0.272 11 P C 0.860 178.079 177.300 -0.135 0.000 1.254 11 P CA 1.386 64.412 63.100 -0.123 0.000 0.795 11 P CB 0.464 32.129 31.700 -0.059 0.000 1.022 12 S N -1.551 114.093 115.700 -0.095 0.000 2.580 12 S HA -0.301 4.169 4.470 -0.000 0.000 0.251 12 S C 1.247 175.750 174.600 -0.162 0.000 1.281 12 S CA 1.599 59.763 58.200 -0.061 0.000 1.558 12 S CB -2.108 61.050 63.200 -0.071 0.000 1.996 12 S HN 0.697 nan 8.310 nan 0.000 0.656 13 R N 1.581 121.923 120.500 -0.264 0.000 2.397 13 R HA 0.316 4.656 4.340 -0.000 0.000 0.241 13 R C 1.845 177.959 176.300 -0.310 0.000 0.914 13 R CA 0.360 56.240 56.100 -0.367 0.000 1.071 13 R CB 0.159 30.127 30.300 -0.554 0.000 1.116 13 R HN 0.780 nan 8.270 nan 0.000 0.524 14 R N -1.692 118.594 120.500 -0.356 0.000 2.334 14 R HA 0.164 4.504 4.340 -0.000 0.000 0.216 14 R C 0.440 176.446 176.300 -0.489 0.000 0.905 14 R CA 0.697 56.541 56.100 -0.426 0.000 1.064 14 R CB 0.110 30.046 30.300 -0.607 0.000 1.046 14 R HN 0.157 nan 8.270 nan 0.000 0.508 15 F N -0.598 119.298 119.950 -0.091 0.000 2.778 15 F HA 0.356 4.883 4.527 -0.000 0.000 0.314 15 F C 0.921 176.665 175.800 -0.094 0.000 1.073 15 F CA -1.011 56.942 58.000 -0.077 0.000 1.218 15 F CB 0.563 39.511 39.000 -0.085 0.000 1.037 15 F HN -0.061 nan 8.300 nan 0.000 0.594 16 M N 2.477 122.082 119.600 0.008 0.000 2.246 16 M HA 0.113 4.593 4.480 -0.000 0.000 0.350 16 M C -0.089 176.174 176.300 -0.062 0.000 1.406 16 M CA 0.509 55.732 55.300 -0.128 0.000 1.089 16 M CB 0.462 32.834 32.600 -0.380 0.000 1.782 16 M HN 0.085 nan 8.290 nan 0.000 0.457 17 T N 2.308 116.868 114.554 0.010 0.000 2.887 17 T HA 0.743 5.093 4.350 -0.000 0.000 0.288 17 T C -0.766 174.003 174.700 0.116 0.000 1.021 17 T CA -0.946 61.229 62.100 0.124 0.000 1.000 17 T CB 1.944 70.868 68.868 0.093 0.000 1.034 17 T HN 0.537 nan 8.240 nan 0.000 0.467 18 V N 1.123 121.168 119.914 0.218 0.000 3.040 18 V HA 0.810 4.930 4.120 -0.000 0.000 0.312 18 V C 0.288 176.412 176.094 0.051 0.000 1.115 18 V CA -0.914 61.493 62.300 0.180 0.000 0.998 18 V CB 1.901 33.926 31.823 0.337 0.000 1.042 18 V HN 1.450 nan 8.190 nan 0.000 0.433 19 A N 2.621 125.368 122.820 -0.121 0.000 2.520 19 A HA 0.251 4.571 4.320 -0.000 0.000 0.235 19 A C 0.041 177.303 177.584 -0.537 0.000 1.065 19 A CA 0.549 52.332 52.037 -0.424 0.000 0.764 19 A CB -0.167 18.371 19.000 -0.771 0.000 1.002 19 A HN 0.982 nan 8.150 nan 0.000 0.502 20 D N 0.911 121.094 120.400 -0.362 0.000 2.456 20 D HA 0.410 5.050 4.640 -0.000 0.000 0.219 20 D C -0.618 175.577 176.300 -0.175 0.000 1.126 20 D CA -0.292 53.610 54.000 -0.163 0.000 0.890 20 D CB -0.277 40.486 40.800 -0.061 0.000 1.025 20 D HN 0.309 nan 8.370 nan 0.000 0.511 21 F N 2.449 122.429 119.950 0.050 0.000 2.811 21 F HA 0.093 4.620 4.527 -0.000 0.000 0.292 21 F C 2.171 177.988 175.800 0.028 0.000 1.240 21 F CA -0.319 57.708 58.000 0.045 0.000 1.422 21 F CB -0.431 38.584 39.000 0.025 0.000 1.045 21 F HN 0.381 nan 8.300 nan 0.000 0.512 22 S N -0.862 114.921 115.700 0.139 0.000 2.387 22 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 22 S C 1.837 176.481 174.600 0.074 0.000 1.026 22 S CA 0.740 58.993 58.200 0.089 0.000 0.972 22 S CB -0.153 63.078 63.200 0.050 0.000 0.814 22 S HN 0.374 nan 8.310 nan 0.000 0.477 23 E N 1.849 122.088 120.200 0.065 0.000 2.110 23 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 23 E C 2.092 178.729 176.600 0.062 0.000 0.988 23 E CA 0.822 57.251 56.400 0.049 0.000 0.804 23 E CB -0.625 29.093 29.700 0.031 0.000 0.745 23 E HN 0.569 nan 8.360 nan 0.000 0.458 24 I N 1.726 122.360 120.570 0.106 0.000 2.045 24 I HA -0.195 3.975 4.170 -0.000 0.000 0.233 24 I C 0.064 176.222 176.117 0.070 0.000 1.048 24 I CA 1.602 62.966 61.300 0.107 0.000 1.313 24 I CB -0.905 37.204 38.000 0.181 0.000 1.043 24 I HN 0.088 nan 8.210 nan 0.000 0.393 25 T N 2.014 116.611 114.554 0.071 0.000 0.541 25 T HA -0.225 4.125 4.350 -0.000 0.000 0.774 25 T C -0.057 174.659 174.700 0.026 0.000 0.992 25 T CA 0.926 63.051 62.100 0.041 0.000 4.077 25 T CB -0.607 68.282 68.868 0.035 0.000 2.303 25 T HN 0.596 nan 8.240 nan 0.000 0.398 26 K N 0.642 121.051 120.400 0.015 0.000 5.167 26 K HA 0.021 4.340 4.320 -0.000 0.000 0.510 26 K C 0.199 176.808 176.600 0.014 0.000 1.254 26 K CA 1.907 58.200 56.287 0.011 0.000 1.209 26 K CB -1.163 31.342 32.500 0.009 0.000 1.889 26 K HN 1.285 nan 8.250 nan 0.000 0.302 27 T N 0.962 115.523 114.554 0.011 0.000 2.717 27 T HA -0.004 4.346 4.350 -0.000 0.000 0.494 27 T C 0.095 174.802 174.700 0.012 0.000 0.814 27 T CA 0.421 62.533 62.100 0.019 0.000 2.599 27 T CB -0.426 68.462 68.868 0.033 0.000 1.775 27 T HN 0.550 nan 8.240 nan 0.000 0.646 28 E N 2.645 122.841 120.200 -0.007 0.000 2.256 28 E HA 0.241 4.591 4.350 -0.000 0.000 0.198 28 E C -1.899 174.693 176.600 -0.014 0.000 0.908 28 E CA 0.151 56.531 56.400 -0.035 0.000 0.915 28 E CB 0.003 29.659 29.700 -0.074 0.000 0.890 28 E HN 0.577 nan 8.360 nan 0.000 0.484 29 P HA 0.115 nan 4.420 nan 0.000 0.282 29 P C -0.590 176.740 177.300 0.050 0.000 1.262 29 P CA 0.094 63.205 63.100 0.018 0.000 0.773 29 P CB 0.966 32.674 31.700 0.014 0.000 0.879 30 E N 2.320 122.557 120.200 0.061 0.000 2.316 30 E HA 0.062 4.411 4.350 -0.000 0.000 0.275 30 E C 0.280 176.962 176.600 0.138 0.000 1.029 30 E CA -0.626 55.842 56.400 0.112 0.000 0.871 30 E CB 0.577 30.321 29.700 0.075 0.000 1.022 30 E HN 0.277 nan 8.360 nan 0.000 0.418 31 K N 1.987 122.506 120.400 0.198 0.000 2.364 31 K HA -0.129 4.190 4.320 -0.000 0.000 0.265 31 K C 1.058 177.695 176.600 0.062 0.000 1.189 31 K CA 0.431 56.773 56.287 0.092 0.000 1.224 31 K CB -0.221 32.266 32.500 -0.022 0.000 0.813 31 K HN 0.418 nan 8.250 nan 0.000 0.490 32 S N 3.875 119.598 115.700 0.038 0.000 2.402 32 S HA -0.192 4.278 4.470 -0.000 0.000 0.233 32 S C 1.523 176.133 174.600 0.017 0.000 1.030 32 S CA 1.620 59.838 58.200 0.029 0.000 1.003 32 S CB -0.180 63.031 63.200 0.018 0.000 0.813 32 S HN 0.685 nan 8.310 nan 0.000 0.477 33 L N 1.283 122.501 121.223 -0.008 0.000 2.049 33 L HA -0.014 4.326 4.340 -0.000 0.000 0.203 33 L C 2.321 179.180 176.870 -0.018 0.000 1.074 33 L CA 1.670 56.499 54.840 -0.018 0.000 0.749 33 L CB -0.466 41.570 42.059 -0.039 0.000 0.907 33 L HN 0.367 nan 8.230 nan 0.000 0.439 34 V N -1.425 118.453 119.914 -0.059 0.000 2.221 34 V HA -0.230 3.890 4.120 -0.000 0.000 0.242 34 V C 2.684 178.812 176.094 0.058 0.000 1.041 34 V CA 1.912 64.176 62.300 -0.060 0.000 0.995 34 V CB -1.407 30.245 31.823 -0.285 0.000 0.635 34 V HN 0.470 nan 8.190 nan 0.000 0.448 35 K N 2.441 122.931 120.400 0.150 0.000 2.020 35 K HA -0.119 4.201 4.320 -0.000 0.000 0.212 35 K C -0.994 175.669 176.600 0.104 0.000 1.050 35 K CA 2.135 58.502 56.287 0.133 0.000 0.929 35 K CB -2.294 30.289 32.500 0.137 0.000 0.714 35 K HN 0.546 nan 8.250 nan 0.000 0.443 36 P HA -0.192 nan 4.420 nan 0.000 0.032 36 P C -0.658 176.698 177.300 0.093 0.000 0.557 36 P CA 0.903 64.048 63.100 0.075 0.000 1.022 36 P CB -0.852 30.878 31.700 0.051 0.000 1.821 37 L N 0.690 121.990 121.223 0.129 0.000 2.476 37 L HA 0.341 4.681 4.340 -0.000 0.000 0.269 37 L C 0.616 177.573 176.870 0.145 0.000 0.965 37 L CA -1.057 53.873 54.840 0.152 0.000 0.845 37 L CB 2.499 44.705 42.059 0.245 0.000 1.259 37 L HN -0.108 nan 8.230 nan 0.000 0.403 38 K N 4.251 124.706 120.400 0.092 0.000 2.436 38 K HA 0.041 4.361 4.320 -0.000 0.000 0.282 38 K C -0.465 176.179 176.600 0.072 0.000 1.044 38 K CA 0.337 56.668 56.287 0.073 0.000 1.028 38 K CB 0.439 32.966 32.500 0.045 0.000 0.919 38 K HN 0.362 nan 8.250 nan 0.000 0.474 39 K N 3.465 123.918 120.400 0.088 0.000 2.394 39 K HA 0.180 4.500 4.320 -0.000 0.000 0.260 39 K C -1.069 175.564 176.600 0.055 0.000 0.967 39 K CA -0.531 55.800 56.287 0.074 0.000 0.855 39 K CB 1.222 33.806 32.500 0.141 0.000 1.101 39 K HN 0.453 nan 8.250 nan 0.000 0.433 40 T N 2.377 116.949 114.554 0.030 0.000 2.909 40 T HA 0.199 4.549 4.350 -0.000 0.000 0.289 40 T C 1.151 175.871 174.700 0.033 0.000 1.005 40 T CA -0.527 61.590 62.100 0.028 0.000 1.084 40 T CB 1.612 70.489 68.868 0.016 0.000 0.975 40 T HN 0.756 nan 8.240 nan 0.000 0.509 41 G N 1.152 109.973 108.800 0.036 0.000 2.609 41 G HA2 0.375 4.334 3.960 -0.000 0.000 0.167 41 G HA3 0.375 4.334 3.960 -0.000 0.000 0.167 41 G C 0.794 175.715 174.900 0.035 0.000 1.668 41 G CA 0.117 45.242 45.100 0.042 0.000 0.886 41 G HN 1.566 nan 8.290 nan 0.000 0.378 42 G N -0.811 108.008 108.800 0.032 0.000 2.686 42 G HA2 0.031 3.991 3.960 -0.000 0.000 0.211 42 G HA3 0.031 3.991 3.960 -0.000 0.000 0.211 42 G C 0.357 175.275 174.900 0.029 0.000 0.829 42 G CA 0.450 45.565 45.100 0.026 0.000 0.993 42 G HN 1.115 nan 8.290 nan 0.000 0.330 43 R N 1.400 121.919 120.500 0.032 0.000 2.788 43 R HA 0.284 4.624 4.340 -0.000 0.000 0.264 43 R C 0.918 177.230 176.300 0.020 0.000 1.267 43 R CA 0.163 56.283 56.100 0.034 0.000 1.213 43 R CB -0.525 29.800 30.300 0.042 0.000 1.256 43 R HN 0.933 nan 8.270 nan 0.000 0.556 44 N N -1.512 117.196 118.700 0.013 0.000 3.453 44 N HA 0.009 4.749 4.740 -0.000 0.000 0.350 44 N C -1.141 174.370 175.510 0.000 0.000 1.449 44 N CA -0.511 52.541 53.050 0.004 0.000 0.863 44 N CB 0.146 38.634 38.487 0.001 0.000 2.022 44 N HN 0.100 nan 8.380 nan 0.000 0.473 45 N N -0.026 118.671 118.700 -0.004 0.000 2.636 45 N HA 0.155 4.895 4.740 -0.000 0.000 0.268 45 N C -0.585 174.922 175.510 -0.004 0.000 1.372 45 N CA 0.211 53.258 53.050 -0.006 0.000 0.852 45 N CB -0.753 37.727 38.487 -0.012 0.000 1.335 45 N HN 0.497 nan 8.380 nan 0.000 0.386 46 Q N 0.253 120.049 119.800 -0.006 0.000 2.664 46 Q HA 0.519 4.859 4.340 -0.000 0.000 0.223 46 Q C 0.590 176.588 176.000 -0.003 0.000 1.298 46 Q CA 0.566 56.367 55.803 -0.004 0.000 0.965 46 Q CB -0.265 28.470 28.738 -0.005 0.000 1.510 46 Q HN 0.877 nan 8.270 nan 0.000 0.567 47 G N 0.851 109.651 108.800 -0.001 0.000 3.597 47 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.256 47 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.256 47 G C -0.380 174.520 174.900 0.000 0.000 1.792 47 G CA -0.721 44.379 45.100 0.001 0.000 1.219 47 G HN 0.439 nan 8.290 nan 0.000 0.577 48 R N 1.518 122.018 120.500 -0.001 0.000 2.740 48 R HA 0.223 4.563 4.340 -0.000 0.000 0.263 48 R C 0.867 177.165 176.300 -0.004 0.000 0.997 48 R CA 0.284 56.383 56.100 -0.001 0.000 1.108 48 R CB -0.575 29.724 30.300 -0.001 0.000 0.969 48 R HN 0.639 nan 8.270 nan 0.000 0.431 49 I N 1.437 122.005 120.570 -0.005 0.000 2.395 49 I HA 0.063 4.233 4.170 -0.000 0.000 0.289 49 I C 1.461 177.572 176.117 -0.010 0.000 1.023 49 I CA -0.072 61.222 61.300 -0.011 0.000 1.350 49 I CB 1.030 39.014 38.000 -0.027 0.000 1.409 49 I HN 0.677 nan 8.210 nan 0.000 0.507 50 T N 1.356 115.902 114.554 -0.014 0.000 3.010 50 T HA 0.256 4.606 4.350 -0.000 0.000 0.257 50 T C 0.256 174.944 174.700 -0.020 0.000 1.020 50 T CA -0.098 61.986 62.100 -0.027 0.000 0.938 50 T CB 0.216 69.060 68.868 -0.040 0.000 1.049 50 T HN 0.308 nan 8.240 nan 0.000 0.522 51 V N 2.185 122.099 119.914 -0.000 0.000 2.488 51 V HA 0.455 4.575 4.120 -0.000 0.000 0.293 51 V C -0.123 175.968 176.094 -0.004 0.000 1.027 51 V CA -1.244 61.073 62.300 0.029 0.000 0.862 51 V CB 1.569 33.419 31.823 0.046 0.000 1.008 51 V HN 0.284 nan 8.190 nan 0.000 0.428 52 R N 3.038 123.504 120.500 -0.056 0.000 2.827 52 R HA 0.297 4.637 4.340 -0.000 0.000 0.269 52 R C 0.013 176.170 176.300 -0.239 0.000 1.048 52 R CA -0.100 55.756 56.100 -0.407 0.000 1.173 52 R CB 0.021 29.792 30.300 -0.881 0.000 1.070 52 R HN 0.616 nan 8.270 nan 0.000 0.498 53 F N -0.815 119.198 119.950 0.105 0.000 2.907 53 F HA -0.296 4.231 4.527 -0.000 0.000 0.244 53 F C 0.102 175.964 175.800 0.103 0.000 1.007 53 F CA 0.599 58.660 58.000 0.102 0.000 0.872 53 F CB -1.303 37.784 39.000 0.145 0.000 0.767 53 F HN 0.360 nan 8.300 nan 0.000 0.837 54 R N 0.449 121.049 120.500 0.167 0.000 2.807 54 R HA 0.883 5.223 4.340 -0.000 0.000 0.276 54 R C 0.515 176.880 176.300 0.110 0.000 0.979 54 R CA -0.516 55.666 56.100 0.137 0.000 0.928 54 R CB 1.950 32.310 30.300 0.100 0.000 1.191 54 R HN 0.673 nan 8.270 nan 0.000 0.471 55 G N -0.474 108.391 108.800 0.108 0.000 2.392 55 G HA2 0.341 4.301 3.960 -0.000 0.000 0.677 55 G HA3 0.341 4.301 3.960 -0.000 0.000 0.677 55 G C -0.130 174.832 174.900 0.104 0.000 1.334 55 G CA 0.098 45.254 45.100 0.093 0.000 0.961 55 G HN 1.005 nan 8.290 nan 0.000 0.616 56 G N -1.145 107.710 108.800 0.092 0.000 2.741 56 G HA2 0.481 4.441 3.960 -0.000 0.000 0.222 56 G HA3 0.481 4.441 3.960 -0.000 0.000 0.222 56 G C 1.322 176.295 174.900 0.121 0.000 1.364 56 G CA 1.245 46.406 45.100 0.101 0.000 0.866 56 G HN 3.253 nan 8.290 nan 0.000 0.555 57 G N -1.994 106.896 108.800 0.150 0.000 2.911 57 G HA2 0.380 4.340 3.960 -0.000 0.000 0.686 57 G HA3 0.380 4.340 3.960 -0.000 0.000 0.686 57 G C -0.289 174.703 174.900 0.155 0.000 1.136 57 G CA 0.620 45.831 45.100 0.185 0.000 0.764 57 G HN 2.221 nan 8.290 nan 0.000 0.626 58 H N 0.895 120.020 119.070 0.092 0.000 3.038 58 H HA 0.306 4.862 4.556 -0.000 0.000 0.338 58 H C 1.255 176.613 175.328 0.050 0.000 1.041 58 H CA 1.333 57.406 56.048 0.043 0.000 1.394 58 H CB 0.605 30.381 29.762 0.023 0.000 1.357 58 H HN 0.786 nan 8.280 nan 0.000 0.600 59 K N 2.736 123.014 120.400 -0.204 0.000 2.397 59 K HA 0.089 4.409 4.320 -0.000 0.000 0.265 59 K C -0.385 176.310 176.600 0.159 0.000 0.982 59 K CA 0.032 56.299 56.287 -0.034 0.000 0.931 59 K CB 0.496 32.929 32.500 -0.112 0.000 0.943 59 K HN 0.716 nan 8.250 nan 0.000 0.501 60 R N 4.196 124.776 120.500 0.133 0.000 2.603 60 R HA 0.160 4.500 4.340 -0.000 0.000 0.280 60 R C -1.554 174.824 176.300 0.129 0.000 1.185 60 R CA -0.728 55.468 56.100 0.160 0.000 1.039 60 R CB 0.495 30.896 30.300 0.168 0.000 1.247 60 R HN 0.437 nan 8.270 nan 0.000 0.413 61 L N 4.145 125.436 121.223 0.114 0.000 2.426 61 L HA 0.188 4.528 4.340 -0.000 0.000 0.271 61 L C -0.178 176.764 176.870 0.121 0.000 1.169 61 L CA 0.173 55.077 54.840 0.108 0.000 0.836 61 L CB 0.156 42.262 42.059 0.078 0.000 1.112 61 L HN 0.566 nan 8.230 nan 0.000 0.465 62 Y N 3.635 123.958 120.300 0.038 0.000 2.341 62 Y HA 0.391 4.941 4.550 -0.000 0.000 0.340 62 Y C 0.069 175.986 175.900 0.029 0.000 0.997 62 Y CA -0.671 57.445 58.100 0.027 0.000 1.149 62 Y CB 0.547 39.025 38.460 0.031 0.000 1.171 62 Y HN 0.528 nan 8.280 nan 0.000 0.494 63 R N 6.896 126.943 120.500 -0.756 0.000 2.202 63 R HA 0.311 4.651 4.340 -0.000 0.000 0.334 63 R C -0.713 175.048 176.300 -0.898 0.000 1.036 63 R CA -0.848 54.922 56.100 -0.550 0.000 0.878 63 R CB 0.470 30.469 30.300 -0.501 0.000 1.067 63 R HN 0.771 nan 8.270 nan 0.000 0.457 64 I N 3.109 123.511 120.570 -0.279 0.000 2.517 64 I HA 0.187 4.357 4.170 -0.000 0.000 0.285 64 I C -0.177 175.916 176.117 -0.039 0.000 1.106 64 I CA 0.023 61.329 61.300 0.010 0.000 1.402 64 I CB 0.335 38.474 38.000 0.231 0.000 1.399 64 I HN 0.384 nan 8.210 nan 0.000 0.535 65 I N 3.868 124.322 120.570 -0.192 0.000 2.498 65 I HA 0.400 4.569 4.170 -0.000 0.000 0.301 65 I C -0.354 175.496 176.117 -0.445 0.000 0.984 65 I CA -0.560 60.516 61.300 -0.374 0.000 1.204 65 I CB 1.108 38.650 38.000 -0.764 0.000 1.362 65 I HN 0.611 nan 8.210 nan 0.000 0.471 66 D N 3.966 124.178 120.400 -0.313 0.000 2.393 66 D HA 0.241 4.881 4.640 -0.000 0.000 0.232 66 D C 0.033 176.200 176.300 -0.221 0.000 1.192 66 D CA 0.004 53.869 54.000 -0.225 0.000 0.882 66 D CB -0.018 40.702 40.800 -0.135 0.000 1.038 66 D HN 0.420 nan 8.370 nan 0.000 0.499 67 F N 2.888 122.803 119.950 -0.060 0.000 2.692 67 F HA 0.117 4.644 4.527 -0.000 0.000 0.303 67 F C 0.654 176.379 175.800 -0.124 0.000 1.114 67 F CA -0.364 57.608 58.000 -0.046 0.000 1.361 67 F CB 0.255 39.263 39.000 0.012 0.000 1.063 67 F HN 0.217 nan 8.300 nan 0.000 0.550 68 K N -0.170 120.130 120.400 -0.167 0.000 2.668 68 K HA 0.364 4.684 4.320 -0.000 0.000 0.246 68 K C -0.003 176.142 176.600 -0.758 0.000 0.976 68 K CA -0.684 55.205 56.287 -0.664 0.000 0.902 68 K CB 1.453 33.198 32.500 -1.258 0.000 1.172 68 K HN -0.046 nan 8.250 nan 0.000 0.452 69 R N 1.511 121.702 120.500 -0.516 0.000 2.317 69 R HA 0.043 4.383 4.340 -0.000 0.000 0.208 69 R C 0.374 176.373 176.300 -0.502 0.000 0.914 69 R CA 0.242 56.090 56.100 -0.421 0.000 1.060 69 R CB 0.142 30.326 30.300 -0.194 0.000 1.015 69 R HN 0.850 nan 8.270 nan 0.000 0.498 70 W N 0.015 121.006 121.300 -0.515 0.000 2.961 70 W HA 0.055 4.715 4.660 -0.000 0.000 0.240 70 W C 0.739 177.140 176.519 -0.197 0.000 1.305 70 W CA -0.414 56.638 57.345 -0.487 0.000 1.465 70 W CB -0.231 28.973 29.460 -0.427 0.000 1.135 70 W HN -0.113 nan 8.180 nan 0.000 0.688 71 D N 1.623 121.619 120.400 -0.673 0.000 2.123 71 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 71 D C 0.405 176.571 176.300 -0.222 0.000 0.992 71 D CA 1.419 55.157 54.000 -0.436 0.000 0.833 71 D CB 0.012 40.532 40.800 -0.466 0.000 0.954 71 D HN 0.293 nan 8.370 nan 0.000 0.455 72 K N 0.693 120.946 120.400 -0.244 0.000 2.877 72 K HA 0.271 4.591 4.320 -0.000 0.000 0.176 72 K C -0.520 176.014 176.600 -0.111 0.000 1.075 72 K CA -0.372 55.775 56.287 -0.233 0.000 0.939 72 K CB 2.218 34.410 32.500 -0.512 0.000 1.237 72 K HN -0.154 nan 8.250 nan 0.000 0.607 73 V N 0.353 120.247 119.914 -0.032 0.000 3.096 73 V HA 0.058 4.178 4.120 -0.000 0.000 0.306 73 V C 1.753 177.859 176.094 0.021 0.000 1.088 73 V CA 1.142 63.457 62.300 0.026 0.000 1.129 73 V CB 0.678 32.547 31.823 0.076 0.000 1.014 73 V HN 0.989 nan 8.190 nan 0.000 0.486 74 G N 2.349 111.173 108.800 0.040 0.000 3.327 74 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.227 74 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.227 74 G C 0.332 175.260 174.900 0.046 0.000 1.287 74 G CA 0.533 45.654 45.100 0.034 0.000 0.953 74 G HN 0.742 nan 8.290 nan 0.000 0.549 75 I N 3.939 124.531 120.570 0.037 0.000 2.752 75 I HA 0.229 4.399 4.170 -0.000 0.000 0.286 75 I C -1.310 174.924 176.117 0.196 0.000 1.180 75 I CA -2.050 59.292 61.300 0.070 0.000 1.404 75 I CB -0.694 37.294 38.000 -0.021 0.000 1.389 75 I HN 0.175 nan 8.210 nan 0.000 0.549 76 P HA 0.597 nan 4.420 nan 0.000 0.284 76 P C -0.909 176.482 177.300 0.153 0.000 1.292 76 P CA -0.472 62.720 63.100 0.153 0.000 0.800 76 P CB 1.939 33.680 31.700 0.068 0.000 1.188 77 A N -0.505 122.260 122.820 -0.091 0.000 2.594 77 A HA 0.610 4.930 4.320 -0.000 0.000 0.291 77 A C -0.983 176.484 177.584 -0.195 0.000 1.105 77 A CA -0.681 51.164 52.037 -0.320 0.000 0.694 77 A CB 1.529 19.901 19.000 -1.046 0.000 1.291 77 A HN 0.508 nan 8.150 nan 0.000 0.410 78 K N 0.609 120.909 120.400 -0.167 0.000 2.156 78 K HA 0.615 4.935 4.320 -0.000 0.000 0.250 78 K C -1.153 175.341 176.600 -0.177 0.000 0.955 78 K CA -0.520 55.697 56.287 -0.117 0.000 0.855 78 K CB 1.709 34.178 32.500 -0.051 0.000 1.101 78 K HN 0.415 nan 8.250 nan 0.000 0.434 79 V N 4.614 124.445 119.914 -0.138 0.000 2.326 79 V HA 0.027 4.147 4.120 -0.000 0.000 0.249 79 V C 1.291 177.273 176.094 -0.186 0.000 1.114 79 V CA 0.258 62.469 62.300 -0.149 0.000 1.028 79 V CB -0.236 31.535 31.823 -0.087 0.000 1.170 79 V HN 0.967 nan 8.190 nan 0.000 0.494 80 A N 4.490 127.106 122.820 -0.340 0.000 1.849 80 A HA 0.301 4.621 4.320 -0.000 0.000 0.217 80 A C 1.167 178.628 177.584 -0.204 0.000 1.202 80 A CA 1.754 53.519 52.037 -0.454 0.000 0.629 80 A CB -0.068 18.297 19.000 -1.058 0.000 0.834 80 A HN 1.302 nan 8.150 nan 0.000 0.447 81 A N -2.387 120.347 122.820 -0.143 0.000 2.597 81 A HA 0.607 4.927 4.320 -0.000 0.000 0.292 81 A C -1.128 176.448 177.584 -0.014 0.000 1.057 81 A CA -0.546 51.460 52.037 -0.051 0.000 0.674 81 A CB 0.438 19.425 19.000 -0.020 0.000 1.278 81 A HN 0.327 nan 8.150 nan 0.000 0.416 82 I N 1.826 122.398 120.570 0.003 0.000 2.330 82 I HA 0.338 4.508 4.170 -0.000 0.000 0.289 82 I C 0.047 176.182 176.117 0.031 0.000 1.001 82 I CA -0.031 61.276 61.300 0.013 0.000 1.193 82 I CB 1.427 39.433 38.000 0.011 0.000 1.345 82 I HN 0.747 nan 8.210 nan 0.000 0.461 83 E N 4.772 124.984 120.200 0.018 0.000 2.281 83 E HA 0.359 4.709 4.350 -0.000 0.000 0.257 83 E C -1.368 175.254 176.600 0.037 0.000 0.971 83 E CA -0.836 55.583 56.400 0.031 0.000 0.839 83 E CB 2.047 31.751 29.700 0.006 0.000 1.238 83 E HN 0.422 nan 8.360 nan 0.000 0.412 84 Y N 0.799 121.062 120.300 -0.062 0.000 2.354 84 Y HA 0.301 4.851 4.550 -0.000 0.000 0.322 84 Y C -0.832 174.998 175.900 -0.117 0.000 1.253 84 Y CA -0.291 57.783 58.100 -0.044 0.000 1.272 84 Y CB 1.340 39.790 38.460 -0.016 0.000 1.255 84 Y HN 0.374 nan 8.280 nan 0.000 0.500 85 D N 6.528 126.531 120.400 -0.662 0.000 2.616 85 D HA 0.228 4.868 4.640 -0.000 0.000 0.238 85 D C -2.177 173.754 176.300 -0.616 0.000 1.354 85 D CA -2.251 51.468 54.000 -0.468 0.000 0.970 85 D CB 2.075 42.630 40.800 -0.408 0.000 1.369 85 D HN 0.356 nan 8.370 nan 0.000 0.585 86 P HA -0.191 nan 4.420 nan 0.000 0.216 86 P C 0.813 178.069 177.300 -0.073 0.000 1.150 86 P CA 0.958 64.021 63.100 -0.062 0.000 0.843 86 P CB 0.662 32.448 31.700 0.144 0.000 0.787 87 N N 0.798 119.454 118.700 -0.073 0.000 2.073 87 N HA -0.084 4.656 4.740 -0.000 0.000 0.190 87 N C 1.375 176.862 175.510 -0.037 0.000 1.075 87 N CA 0.792 53.841 53.050 -0.001 0.000 0.866 87 N CB -0.987 37.532 38.487 0.054 0.000 1.051 87 N HN 0.297 nan 8.380 nan 0.000 0.437 88 R N 1.006 121.465 120.500 -0.067 0.000 2.944 88 R HA 0.105 4.445 4.340 -0.000 0.000 0.279 88 R C 1.292 177.491 176.300 -0.170 0.000 1.048 88 R CA 0.532 56.589 56.100 -0.071 0.000 1.196 88 R CB -0.077 30.195 30.300 -0.047 0.000 1.134 88 R HN 0.269 nan 8.270 nan 0.000 0.525 89 S N -1.017 114.576 115.700 -0.179 0.000 2.486 89 S HA 0.160 4.630 4.470 -0.000 0.000 0.220 89 S C 0.968 175.374 174.600 -0.324 0.000 1.011 89 S CA -0.139 57.843 58.200 -0.364 0.000 0.921 89 S CB 0.216 63.191 63.200 -0.376 0.000 0.785 89 S HN 0.765 nan 8.310 nan 0.000 0.517 90 A N 2.323 125.031 122.820 -0.187 0.000 2.257 90 A HA 0.714 5.033 4.320 -0.000 0.000 0.289 90 A C 0.259 177.744 177.584 -0.164 0.000 1.095 90 A CA -0.762 51.190 52.037 -0.141 0.000 0.836 90 A CB 0.506 19.460 19.000 -0.077 0.000 1.111 90 A HN 0.273 nan 8.150 nan 0.000 0.497 91 R N -0.029 120.397 120.500 -0.123 0.000 2.532 91 R HA 0.506 4.846 4.340 -0.000 0.000 0.272 91 R C -0.032 176.197 176.300 -0.120 0.000 1.032 91 R CA -0.453 55.575 56.100 -0.119 0.000 1.089 91 R CB 0.609 30.879 30.300 -0.049 0.000 1.098 91 R HN 0.791 nan 8.270 nan 0.000 0.526 92 I N -2.195 118.281 120.570 -0.155 0.000 2.693 92 I HA 0.727 4.897 4.170 -0.000 0.000 0.303 92 I C -0.703 175.366 176.117 -0.081 0.000 1.025 92 I CA -1.141 60.059 61.300 -0.167 0.000 1.086 92 I CB 2.364 40.136 38.000 -0.380 0.000 1.268 92 I HN 0.470 nan 8.210 nan 0.000 0.440 93 A N 6.863 129.684 122.820 0.003 0.000 2.310 93 A HA 0.465 4.785 4.320 -0.000 0.000 0.304 93 A C -0.523 177.146 177.584 0.143 0.000 1.231 93 A CA -0.589 51.475 52.037 0.045 0.000 0.799 93 A CB 0.948 19.949 19.000 0.003 0.000 1.162 93 A HN 0.780 nan 8.150 nan 0.000 0.486 94 L N 5.199 126.544 121.223 0.202 0.000 2.433 94 L HA 0.463 4.803 4.340 -0.000 0.000 0.275 94 L C -1.134 175.631 176.870 -0.176 0.000 1.128 94 L CA 0.004 54.889 54.840 0.076 0.000 0.875 94 L CB 0.085 42.205 42.059 0.103 0.000 1.171 94 L HN 0.665 nan 8.230 nan 0.000 0.463 95 L N 3.452 124.542 121.223 -0.223 0.000 2.362 95 L HA 0.578 4.918 4.340 -0.000 0.000 0.271 95 L C -0.611 176.104 176.870 -0.257 0.000 1.002 95 L CA -0.602 54.043 54.840 -0.324 0.000 0.818 95 L CB 1.529 43.406 42.059 -0.304 0.000 1.298 95 L HN 0.341 nan 8.230 nan 0.000 0.420 96 H N 1.796 120.746 119.070 -0.201 0.000 2.552 96 H HA 0.405 4.960 4.556 -0.000 0.000 0.311 96 H C -1.098 174.124 175.328 -0.176 0.000 1.071 96 H CA -0.479 55.486 56.048 -0.139 0.000 1.307 96 H CB 0.560 30.275 29.762 -0.078 0.000 1.416 96 H HN 0.613 nan 8.280 nan 0.000 0.464 97 Y N 0.949 121.289 120.300 0.067 0.000 2.301 97 Y HA -0.008 4.542 4.550 -0.000 0.000 0.325 97 Y C 1.714 177.623 175.900 0.014 0.000 1.203 97 Y CA -0.476 57.635 58.100 0.018 0.000 1.255 97 Y CB 1.086 39.539 38.460 -0.012 0.000 1.232 97 Y HN 0.356 nan 8.280 nan 0.000 0.501 98 V N 0.970 120.995 119.914 0.185 0.000 2.828 98 V HA -0.257 3.863 4.120 -0.000 0.000 0.260 98 V C 1.592 177.735 176.094 0.082 0.000 1.101 98 V CA 2.050 64.409 62.300 0.100 0.000 1.123 98 V CB -0.452 31.419 31.823 0.080 0.000 0.704 98 V HN 0.812 nan 8.190 nan 0.000 0.493 99 D N 0.365 120.834 120.400 0.114 0.000 2.277 99 D HA 0.068 4.708 4.640 -0.000 0.000 0.208 99 D C 1.814 178.132 176.300 0.030 0.000 0.962 99 D CA 1.237 55.264 54.000 0.046 0.000 0.865 99 D CB 0.278 41.074 40.800 -0.007 0.000 0.939 99 D HN 0.464 nan 8.370 nan 0.000 0.510 100 G N 0.586 109.419 108.800 0.057 0.000 2.179 100 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 100 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 100 G C 0.166 175.076 174.900 0.015 0.000 0.990 100 G CA 0.247 45.352 45.100 0.010 0.000 0.646 100 G HN 0.511 nan 8.290 nan 0.000 0.517 101 E N 0.534 120.778 120.200 0.073 0.000 2.277 101 E HA 0.678 5.027 4.350 -0.000 0.000 0.274 101 E C -0.064 176.646 176.600 0.183 0.000 1.022 101 E CA -0.598 55.847 56.400 0.075 0.000 0.853 101 E CB 0.603 30.301 29.700 -0.003 0.000 1.086 101 E HN 0.246 nan 8.360 nan 0.000 0.397 102 K N 2.909 123.365 120.400 0.093 0.000 2.371 102 K HA 0.522 4.842 4.320 -0.000 0.000 0.251 102 K C -0.758 175.826 176.600 -0.026 0.000 0.934 102 K CA -0.789 55.536 56.287 0.063 0.000 0.798 102 K CB 1.792 34.292 32.500 0.001 0.000 1.204 102 K HN 0.532 nan 8.250 nan 0.000 0.427 103 R N 1.070 121.517 120.500 -0.090 0.000 2.762 103 R HA 0.344 4.684 4.340 -0.000 0.000 0.271 103 R C -1.354 174.812 176.300 -0.225 0.000 1.038 103 R CA -1.015 54.991 56.100 -0.158 0.000 0.906 103 R CB 0.777 31.081 30.300 0.006 0.000 1.259 103 R HN 0.485 nan 8.270 nan 0.000 0.457 104 Y N 0.497 120.744 120.300 -0.088 0.000 2.335 104 Y HA 0.487 5.037 4.550 -0.000 0.000 0.338 104 Y C -0.099 175.707 175.900 -0.157 0.000 0.977 104 Y CA -1.209 56.813 58.100 -0.131 0.000 1.114 104 Y CB 2.071 40.430 38.460 -0.169 0.000 1.182 104 Y HN 0.449 nan 8.280 nan 0.000 0.463 105 I N 4.744 125.355 120.570 0.069 0.000 2.648 105 I HA 0.406 4.576 4.170 -0.000 0.000 0.304 105 I C -0.615 175.513 176.117 0.019 0.000 1.009 105 I CA -1.259 60.047 61.300 0.011 0.000 1.114 105 I CB 1.426 39.445 38.000 0.032 0.000 1.293 105 I HN 0.619 nan 8.210 nan 0.000 0.449 106 I N 7.400 128.008 120.570 0.063 0.000 2.576 106 I HA 0.266 4.436 4.170 -0.000 0.000 0.288 106 I C 0.388 176.560 176.117 0.092 0.000 1.126 106 I CA -0.179 61.174 61.300 0.089 0.000 1.362 106 I CB 0.116 38.254 38.000 0.230 0.000 1.419 106 I HN 0.830 nan 8.210 nan 0.000 0.533 107 A N 10.384 133.209 122.820 0.008 0.000 2.524 107 A HA 0.201 4.521 4.320 -0.000 0.000 0.271 107 A C -2.119 175.428 177.584 -0.061 0.000 1.097 107 A CA -0.894 51.136 52.037 -0.012 0.000 0.791 107 A CB -0.982 18.000 19.000 -0.031 0.000 1.028 107 A HN 0.637 nan 8.150 nan 0.000 0.518 108 P HA 0.044 nan 4.420 nan 0.000 0.272 108 P C -0.527 176.720 177.300 -0.088 0.000 1.230 108 P CA -0.286 62.719 63.100 -0.158 0.000 0.788 108 P CB 0.651 32.357 31.700 0.010 0.000 0.949 109 D N 0.511 120.851 120.400 -0.099 0.000 2.339 109 D HA 0.261 4.901 4.640 -0.000 0.000 0.256 109 D C 1.366 177.654 176.300 -0.020 0.000 1.214 109 D CA 1.078 55.048 54.000 -0.050 0.000 0.877 109 D CB -0.417 40.354 40.800 -0.047 0.000 1.111 109 D HN 0.685 nan 8.370 nan 0.000 0.478 110 G N 3.774 112.568 108.800 -0.011 0.000 2.278 110 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.210 110 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.210 110 G C 0.399 175.301 174.900 0.003 0.000 1.000 110 G CA -0.048 45.053 45.100 0.001 0.000 0.635 110 G HN 0.565 nan 8.290 nan 0.000 0.495 111 L N 1.907 123.131 121.223 0.002 0.000 2.525 111 L HA 0.358 4.698 4.340 -0.000 0.000 0.278 111 L C 0.046 176.914 176.870 -0.003 0.000 1.218 111 L CA 0.900 55.742 54.840 0.003 0.000 0.878 111 L CB 0.539 42.601 42.059 0.005 0.000 1.127 111 L HN 0.460 nan 8.230 nan 0.000 0.492 112 Q N 3.473 123.269 119.800 -0.006 0.000 2.413 112 Q HA 0.376 4.716 4.340 -0.000 0.000 0.276 112 Q C -0.759 175.230 176.000 -0.018 0.000 1.099 112 Q CA -1.020 54.778 55.803 -0.008 0.000 0.814 112 Q CB 2.636 31.372 28.738 -0.004 0.000 1.379 112 Q HN 0.455 nan 8.270 nan 0.000 0.436 113 V N 1.052 120.954 119.914 -0.020 0.000 2.694 113 V HA 0.136 4.256 4.120 -0.000 0.000 0.306 113 V C 1.330 177.407 176.094 -0.029 0.000 1.054 113 V CA 1.946 64.226 62.300 -0.032 0.000 1.161 113 V CB 0.350 32.157 31.823 -0.026 0.000 0.916 113 V HN 1.150 nan 8.190 nan 0.000 0.490 114 G N 3.115 111.889 108.800 -0.042 0.000 2.176 114 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.253 114 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.253 114 G C 0.177 175.060 174.900 -0.028 0.000 0.979 114 G CA 0.260 45.342 45.100 -0.030 0.000 0.641 114 G HN 0.669 nan 8.290 nan 0.000 0.530 115 Q N 0.033 119.813 119.800 -0.032 0.000 2.340 115 Q HA 0.458 4.798 4.340 -0.000 0.000 0.249 115 Q C 0.272 176.249 176.000 -0.038 0.000 0.957 115 Q CA -0.103 55.685 55.803 -0.025 0.000 0.882 115 Q CB 0.720 29.446 28.738 -0.019 0.000 1.235 115 Q HN 0.449 nan 8.270 nan 0.000 0.439 116 Q N 2.558 122.342 119.800 -0.026 0.000 2.372 116 Q HA 0.413 4.753 4.340 -0.000 0.000 0.259 116 Q C -1.532 174.454 176.000 -0.024 0.000 0.993 116 Q CA -0.343 55.441 55.803 -0.032 0.000 0.854 116 Q CB 1.289 30.019 28.738 -0.014 0.000 1.231 116 Q HN 0.454 nan 8.270 nan 0.000 0.462 117 V N 4.042 123.929 119.914 -0.045 0.000 3.093 117 V HA 0.763 4.883 4.120 -0.000 0.000 0.320 117 V C -0.830 175.260 176.094 -0.007 0.000 1.093 117 V CA -0.473 61.815 62.300 -0.021 0.000 1.016 117 V CB 2.157 33.964 31.823 -0.026 0.000 1.096 117 V HN 0.658 nan 8.190 nan 0.000 0.452 118 V N 1.656 121.588 119.914 0.031 0.000 3.258 118 V HA 0.922 5.042 4.120 -0.000 0.000 0.299 118 V C -1.075 175.069 176.094 0.083 0.000 1.376 118 V CA 0.081 62.423 62.300 0.071 0.000 1.063 118 V CB 2.306 34.171 31.823 0.070 0.000 1.103 118 V HN 1.334 nan 8.190 nan 0.000 0.451 119 A N 1.341 124.219 122.820 0.096 0.000 2.401 119 A HA 1.058 5.378 4.320 -0.000 0.000 0.310 119 A C -0.007 177.645 177.584 0.112 0.000 1.075 119 A CA -0.009 52.082 52.037 0.090 0.000 0.746 119 A CB 1.600 20.604 19.000 0.007 0.000 1.277 119 A HN 2.621 nan 8.150 nan 0.000 0.425 120 G N 1.274 110.199 108.800 0.208 0.000 2.348 120 G HA2 0.272 4.232 3.960 -0.000 0.000 0.606 120 G HA3 0.272 4.232 3.960 -0.000 0.000 0.606 120 G C -2.609 172.347 174.900 0.093 0.000 1.466 120 G CA -0.133 45.081 45.100 0.191 0.000 0.950 120 G HN 0.411 nan 8.290 nan 0.000 0.657 121 P HA -0.073 nan 4.420 nan 0.000 0.216 121 P C 1.486 178.624 177.300 -0.270 0.000 1.150 121 P CA 1.995 64.859 63.100 -0.393 0.000 0.843 121 P CB -0.019 31.212 31.700 -0.782 0.000 0.787 122 D N 0.054 120.358 120.400 -0.160 0.000 2.182 122 D HA -0.084 4.556 4.640 -0.000 0.000 0.201 122 D C 0.829 177.110 176.300 -0.031 0.000 0.986 122 D CA 0.617 54.564 54.000 -0.088 0.000 0.847 122 D CB -1.370 39.400 40.800 -0.050 0.000 0.942 122 D HN 0.152 nan 8.370 nan 0.000 0.467 123 A N 1.531 124.351 122.820 0.000 0.000 2.586 123 A HA 0.268 4.588 4.320 -0.000 0.000 0.231 123 A C -1.770 175.835 177.584 0.035 0.000 1.055 123 A CA -0.651 51.406 52.037 0.034 0.000 0.756 123 A CB -0.333 18.709 19.000 0.070 0.000 0.988 123 A HN 0.214 nan 8.150 nan 0.000 0.509 124 P HA 0.273 nan 4.420 nan 0.000 0.279 124 P C -0.614 176.716 177.300 0.051 0.000 1.252 124 P CA -0.451 62.673 63.100 0.039 0.000 0.811 124 P CB 0.719 32.438 31.700 0.032 0.000 1.035 125 I N 2.393 122.994 120.570 0.051 0.000 2.243 125 I HA 0.158 4.328 4.170 -0.000 0.000 0.297 125 I C 0.804 176.951 176.117 0.051 0.000 1.161 125 I CA 0.528 61.862 61.300 0.056 0.000 1.298 125 I CB -1.278 36.755 38.000 0.055 0.000 1.475 125 I HN 0.516 nan 8.210 nan 0.000 0.561 126 Q N 4.478 124.311 119.800 0.055 0.000 2.327 126 Q HA 0.385 4.725 4.340 -0.000 0.000 0.265 126 Q C -1.098 174.937 176.000 0.059 0.000 0.993 126 Q CA -0.847 54.986 55.803 0.050 0.000 0.885 126 Q CB 1.931 30.692 28.738 0.039 0.000 1.379 126 Q HN 0.070 nan 8.270 nan 0.000 0.408 127 V N 2.203 122.155 119.914 0.064 0.000 2.963 127 V HA 0.001 4.121 4.120 -0.000 0.000 0.282 127 V C 1.613 177.756 176.094 0.082 0.000 1.426 127 V CA 1.984 64.334 62.300 0.082 0.000 1.447 127 V CB -0.693 31.169 31.823 0.065 0.000 0.849 127 V HN 1.280 nan 8.190 nan 0.000 0.500 128 G N 3.089 111.961 108.800 0.120 0.000 2.241 128 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 128 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 128 G C 0.160 175.104 174.900 0.073 0.000 0.998 128 G CA 0.147 45.308 45.100 0.102 0.000 0.621 128 G HN 0.713 nan 8.290 nan 0.000 0.519 129 N N 1.281 120.025 118.700 0.073 0.000 2.524 129 N HA 0.607 5.347 4.740 -0.000 0.000 0.283 129 N C 0.078 175.644 175.510 0.094 0.000 1.142 129 N CA 0.704 53.799 53.050 0.075 0.000 0.984 129 N CB 1.552 40.084 38.487 0.075 0.000 1.155 129 N HN 0.797 nan 8.380 nan 0.000 0.467 130 A N 2.158 125.052 122.820 0.123 0.000 2.304 130 A HA 0.669 4.989 4.320 -0.000 0.000 0.314 130 A C -0.827 176.997 177.584 0.401 0.000 1.187 130 A CA -0.455 51.706 52.037 0.206 0.000 0.810 130 A CB 0.276 19.351 19.000 0.125 0.000 1.183 130 A HN 0.462 nan 8.150 nan 0.000 0.487 131 L N 2.209 123.674 121.223 0.403 0.000 2.303 131 L HA 0.668 5.008 4.340 -0.000 0.000 0.256 131 L C -2.684 174.128 176.870 -0.097 0.000 1.034 131 L CA -2.123 52.890 54.840 0.289 0.000 0.832 131 L CB 1.332 43.492 42.059 0.169 0.000 1.403 131 L HN 0.295 nan 8.230 nan 0.000 0.419 132 P HA 0.303 nan 4.420 nan 0.000 0.279 132 P C 0.794 178.031 177.300 -0.104 0.000 1.239 132 P CA -0.330 62.525 63.100 -0.410 0.000 0.789 132 P CB 0.724 32.310 31.700 -0.189 0.000 0.933 133 L N 2.784 123.928 121.223 -0.133 0.000 2.051 133 L HA -0.301 4.039 4.340 -0.000 0.000 0.214 133 L C 2.491 179.276 176.870 -0.142 0.000 1.076 133 L CA 1.922 56.708 54.840 -0.091 0.000 0.758 133 L CB -0.667 41.341 42.059 -0.084 0.000 0.890 133 L HN 0.452 nan 8.230 nan 0.000 0.433 134 R N -0.451 119.879 120.500 -0.284 0.000 2.133 134 R HA -0.212 4.128 4.340 -0.000 0.000 0.247 134 R C 1.966 177.975 176.300 -0.484 0.000 1.151 134 R CA 1.842 57.665 56.100 -0.462 0.000 0.971 134 R CB -0.984 28.868 30.300 -0.745 0.000 0.866 134 R HN 0.284 nan 8.270 nan 0.000 0.447 135 F N 0.839 120.736 119.950 -0.089 0.000 2.811 135 F HA 0.214 4.741 4.527 -0.000 0.000 0.301 135 F C 0.674 176.456 175.800 -0.030 0.000 1.151 135 F CA -0.240 57.728 58.000 -0.054 0.000 1.412 135 F CB 0.118 39.087 39.000 -0.052 0.000 1.113 135 F HN -0.132 nan 8.300 nan 0.000 0.579 136 I N 1.409 122.024 120.570 0.074 0.000 2.365 136 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 136 I C -2.137 173.997 176.117 0.027 0.000 1.004 136 I CA -2.228 59.109 61.300 0.061 0.000 1.311 136 I CB 0.452 38.481 38.000 0.049 0.000 1.401 136 I HN -0.251 nan 8.210 nan 0.000 0.491 137 P HA -0.054 nan 4.420 nan 0.000 0.264 137 P C -0.486 176.822 177.300 0.014 0.000 1.183 137 P CA -0.149 62.965 63.100 0.022 0.000 0.763 137 P CB 0.335 32.053 31.700 0.030 0.000 0.807 138 V N 3.621 123.537 119.914 0.004 0.000 2.540 138 V HA 0.330 4.450 4.120 -0.000 0.000 0.297 138 V C 1.278 177.380 176.094 0.013 0.000 1.024 138 V CA 1.509 63.812 62.300 0.004 0.000 1.105 138 V CB -0.563 31.259 31.823 -0.002 0.000 0.938 138 V HN 0.970 nan 8.190 nan 0.000 0.482 139 G N 3.488 112.298 108.800 0.017 0.000 2.179 139 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 139 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 139 G C 0.343 175.259 174.900 0.027 0.000 0.990 139 G CA 0.441 45.553 45.100 0.021 0.000 0.646 139 G HN 1.887 nan 8.290 nan 0.000 0.517 140 T N -0.746 113.827 114.554 0.032 0.000 2.889 140 T HA 0.630 4.980 4.350 -0.000 0.000 0.291 140 T C 0.566 175.295 174.700 0.049 0.000 0.995 140 T CA 0.006 62.130 62.100 0.041 0.000 1.092 140 T CB 1.908 70.803 68.868 0.045 0.000 0.954 140 T HN 1.645 nan 8.240 nan 0.000 0.506 141 V N 2.235 122.183 119.914 0.056 0.000 2.427 141 V HA 0.675 4.795 4.120 -0.000 0.000 0.268 141 V C 0.260 176.413 176.094 0.097 0.000 1.046 141 V CA -0.758 61.583 62.300 0.068 0.000 0.970 141 V CB 0.199 32.059 31.823 0.063 0.000 1.001 141 V HN 0.868 nan 8.190 nan 0.000 0.476 142 V N 6.145 126.120 119.914 0.102 0.000 3.019 142 V HA 0.775 4.895 4.120 -0.000 0.000 0.317 142 V C -0.470 175.725 176.094 0.169 0.000 1.094 142 V CA -0.320 62.053 62.300 0.122 0.000 1.000 142 V CB 2.030 33.896 31.823 0.071 0.000 1.060 142 V HN 1.303 nan 8.190 nan 0.000 0.443 143 H N 2.875 121.989 119.070 0.072 0.000 2.949 143 H HA 0.695 5.251 4.556 -0.000 0.000 0.356 143 H C -0.107 175.275 175.328 0.091 0.000 1.212 143 H CA -0.377 55.714 56.048 0.071 0.000 1.136 143 H CB 1.648 31.448 29.762 0.063 0.000 1.869 143 H HN 1.853 nan 8.280 nan 0.000 0.556 144 A N 0.832 123.718 122.820 0.110 0.000 2.578 144 A HA -0.107 4.213 4.320 -0.000 0.000 0.298 144 A C -0.354 177.248 177.584 0.031 0.000 1.472 144 A CA 0.685 52.760 52.037 0.063 0.000 0.734 144 A CB -2.559 16.482 19.000 0.068 0.000 1.091 144 A HN 0.533 nan 8.150 nan 0.000 0.426 145 V N 0.790 120.733 119.914 0.047 0.000 2.686 145 V HA 0.369 4.489 4.120 -0.000 0.000 0.295 145 V C 0.848 176.984 176.094 0.070 0.000 1.057 145 V CA -0.430 61.910 62.300 0.066 0.000 1.012 145 V CB 1.500 33.358 31.823 0.058 0.000 1.006 145 V HN 0.652 nan 8.190 nan 0.000 0.477 146 E N 1.546 121.811 120.200 0.109 0.000 2.277 146 E HA 0.244 4.594 4.350 -0.000 0.000 0.274 146 E C 0.189 176.827 176.600 0.062 0.000 1.022 146 E CA -0.674 55.790 56.400 0.107 0.000 0.853 146 E CB 1.648 31.457 29.700 0.182 0.000 1.086 146 E HN 0.459 nan 8.360 nan 0.000 0.397 147 L N 1.515 122.758 121.223 0.033 0.000 2.354 147 L HA 0.123 4.463 4.340 -0.000 0.000 0.212 147 L C -0.070 176.794 176.870 -0.010 0.000 1.091 147 L CA 1.409 56.254 54.840 0.008 0.000 0.828 147 L CB 0.352 42.401 42.059 -0.017 0.000 0.973 147 L HN 0.481 nan 8.230 nan 0.000 0.461 148 E N 1.124 121.316 120.200 -0.014 0.000 2.260 148 E HA 0.291 4.641 4.350 -0.000 0.000 0.266 148 E C -2.456 174.119 176.600 -0.043 0.000 0.887 148 E CA -2.330 54.038 56.400 -0.053 0.000 0.777 148 E CB 1.563 31.213 29.700 -0.083 0.000 1.205 148 E HN -0.084 nan 8.360 nan 0.000 0.414 149 P HA -0.192 nan 4.420 nan 0.000 0.261 149 P C -0.161 177.024 177.300 -0.191 0.000 1.158 149 P CA 0.634 63.665 63.100 -0.115 0.000 0.758 149 P CB 0.519 32.153 31.700 -0.110 0.000 0.763 150 K N 1.019 121.198 120.400 -0.368 0.000 3.584 150 K HA -0.188 4.132 4.320 -0.000 0.000 0.300 150 K C 0.983 177.645 176.600 0.103 0.000 1.285 150 K CA 1.457 57.421 56.287 -0.539 0.000 1.008 150 K CB -1.598 30.641 32.500 -0.435 0.000 1.271 150 K HN 0.580 nan 8.250 nan 0.000 0.447 151 K N 1.054 121.522 120.400 0.114 0.000 2.487 151 K HA 0.087 4.407 4.320 -0.000 0.000 0.192 151 K C 0.789 177.531 176.600 0.235 0.000 1.027 151 K CA 0.718 57.098 56.287 0.155 0.000 1.054 151 K CB 0.341 32.877 32.500 0.060 0.000 0.824 151 K HN 0.469 nan 8.250 nan 0.000 0.510 152 G N 1.076 110.110 108.800 0.389 0.000 2.788 152 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.686 152 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.686 152 G C -0.511 174.500 174.900 0.185 0.000 1.147 152 G CA -0.680 44.607 45.100 0.312 0.000 0.755 152 G HN 0.256 nan 8.290 nan 0.000 0.634 153 A N 1.240 124.158 122.820 0.163 0.000 2.546 153 A HA 0.580 4.900 4.320 -0.000 0.000 0.243 153 A C 1.228 178.729 177.584 -0.139 0.000 1.063 153 A CA 1.241 53.310 52.037 0.054 0.000 0.757 153 A CB 0.209 19.266 19.000 0.094 0.000 0.991 153 A HN 0.938 nan 8.150 nan 0.000 0.503 154 K N 1.316 121.661 120.400 -0.092 0.000 2.529 154 K HA 0.211 4.531 4.320 -0.000 0.000 0.215 154 K C -0.880 175.669 176.600 -0.085 0.000 1.286 154 K CA -0.236 55.972 56.287 -0.132 0.000 0.997 154 K CB 0.368 32.825 32.500 -0.072 0.000 1.063 154 K HN 0.500 nan 8.250 nan 0.000 0.590 155 L N 0.965 122.167 121.223 -0.035 0.000 2.331 155 L HA 0.495 4.835 4.340 -0.000 0.000 0.275 155 L C -0.315 176.571 176.870 0.027 0.000 1.022 155 L CA -0.330 54.509 54.840 -0.001 0.000 0.812 155 L CB 1.436 43.507 42.059 0.020 0.000 1.257 155 L HN 0.253 nan 8.230 nan 0.000 0.435 156 A N 3.202 126.045 122.820 0.040 0.000 1.900 156 A HA -0.194 4.126 4.320 -0.000 0.000 0.251 156 A C 0.718 178.367 177.584 0.109 0.000 1.334 156 A CA 1.419 53.500 52.037 0.073 0.000 0.728 156 A CB -1.119 17.941 19.000 0.099 0.000 1.197 156 A HN 0.825 nan 8.150 nan 0.000 0.278 157 R N 0.023 120.569 120.500 0.077 0.000 2.527 157 R HA 0.540 4.880 4.340 -0.000 0.000 0.402 157 R C 0.488 176.829 176.300 0.068 0.000 0.933 157 R CA 0.245 56.410 56.100 0.109 0.000 1.171 157 R CB 0.082 30.438 30.300 0.093 0.000 1.612 157 R HN 1.399 nan 8.270 nan 0.000 0.546 158 A N 1.658 124.505 122.820 0.046 0.000 2.264 158 A HA 0.748 5.068 4.320 -0.000 0.000 0.304 158 A C 0.381 177.976 177.584 0.018 0.000 1.100 158 A CA -0.296 51.761 52.037 0.033 0.000 0.839 158 A CB 0.473 19.503 19.000 0.050 0.000 1.121 158 A HN 0.360 nan 8.150 nan 0.000 0.496 159 A N 0.134 122.955 122.820 0.002 0.000 2.591 159 A HA 0.420 4.740 4.320 -0.000 0.000 0.244 159 A C 1.566 179.170 177.584 0.034 0.000 1.031 159 A CA 0.942 52.977 52.037 -0.004 0.000 0.767 159 A CB -1.207 17.785 19.000 -0.014 0.000 0.942 159 A HN 2.752 nan 8.150 nan 0.000 0.514 160 G N 2.651 111.449 108.800 -0.002 0.000 2.283 160 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.280 160 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.280 160 G C 0.435 175.340 174.900 0.009 0.000 1.029 160 G CA 1.263 46.363 45.100 -0.000 0.000 0.840 160 G HN 2.254 nan 8.290 nan 0.000 0.505 161 T N -2.564 111.996 114.554 0.010 0.000 2.925 161 T HA 0.870 5.220 4.350 -0.000 0.000 0.285 161 T C 0.304 175.028 174.700 0.039 0.000 1.021 161 T CA 0.493 62.610 62.100 0.028 0.000 1.042 161 T CB 2.574 71.466 68.868 0.040 0.000 1.037 161 T HN 1.525 nan 8.240 nan 0.000 0.481 162 S N 0.244 115.976 115.700 0.053 0.000 2.998 162 S HA 0.938 5.408 4.470 -0.000 0.000 0.321 162 S C -1.122 173.523 174.600 0.075 0.000 1.171 162 S CA -0.624 57.623 58.200 0.079 0.000 0.882 162 S CB 1.107 64.346 63.200 0.065 0.000 1.301 162 S HN 1.961 nan 8.310 nan 0.000 0.629 163 A N 0.100 122.967 122.820 0.078 0.000 2.565 163 A HA 0.706 5.026 4.320 -0.000 0.000 0.298 163 A C -1.467 176.153 177.584 0.060 0.000 1.062 163 A CA -0.471 51.605 52.037 0.064 0.000 0.723 163 A CB 1.435 20.475 19.000 0.067 0.000 1.282 163 A HN 0.822 nan 8.150 nan 0.000 0.400 164 Q N 2.003 121.832 119.800 0.047 0.000 2.337 164 Q HA 0.566 4.906 4.340 -0.000 0.000 0.266 164 Q C -0.844 175.178 176.000 0.037 0.000 1.023 164 Q CA -0.897 54.931 55.803 0.042 0.000 0.829 164 Q CB 1.127 29.886 28.738 0.035 0.000 1.306 164 Q HN 0.708 nan 8.270 nan 0.000 0.449 165 I N 3.821 124.411 120.570 0.033 0.000 2.505 165 I HA -0.055 4.115 4.170 -0.000 0.000 0.287 165 I C 0.755 176.885 176.117 0.022 0.000 1.104 165 I CA 0.534 61.849 61.300 0.026 0.000 1.387 165 I CB 0.869 38.880 38.000 0.018 0.000 1.404 165 I HN 0.837 nan 8.210 nan 0.000 0.528 166 Q N 4.733 124.546 119.800 0.022 0.000 2.297 166 Q HA 0.268 4.608 4.340 -0.000 0.000 0.203 166 Q C 0.558 176.565 176.000 0.012 0.000 0.931 166 Q CA 0.650 56.464 55.803 0.018 0.000 0.885 166 Q CB 0.742 29.492 28.738 0.020 0.000 0.991 166 Q HN 0.953 nan 8.270 nan 0.000 0.498 167 G N -0.955 107.852 108.800 0.011 0.000 2.338 167 G HA2 0.359 4.319 3.960 -0.000 0.000 0.295 167 G HA3 0.359 4.319 3.960 -0.000 0.000 0.295 167 G C -1.582 173.320 174.900 0.003 0.000 1.461 167 G CA -1.060 44.043 45.100 0.004 0.000 0.817 167 G HN -0.004 nan 8.290 nan 0.000 0.556 168 R N -0.319 120.176 120.500 -0.008 0.000 2.720 168 R HA 0.745 5.085 4.340 -0.000 0.000 0.272 168 R C -0.764 175.536 176.300 -0.000 0.000 0.991 168 R CA -0.833 55.258 56.100 -0.016 0.000 1.010 168 R CB 2.074 32.346 30.300 -0.047 0.000 1.141 168 R HN 0.656 nan 8.270 nan 0.000 0.494 169 E N 0.487 120.697 120.200 0.015 0.000 2.647 169 E HA 0.213 4.563 4.350 -0.000 0.000 0.387 169 E C -0.339 176.300 176.600 0.065 0.000 0.996 169 E CA 0.241 56.658 56.400 0.029 0.000 0.735 169 E CB 0.229 29.947 29.700 0.029 0.000 1.559 169 E HN 0.867 nan 8.360 nan 0.000 0.385 170 G N 3.660 112.479 108.800 0.031 0.000 2.525 170 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.248 170 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.248 170 G C 0.330 175.238 174.900 0.014 0.000 1.238 170 G CA 0.104 45.232 45.100 0.047 0.000 0.926 170 G HN 0.543 nan 8.290 nan 0.000 0.574 171 D N 0.420 120.844 120.400 0.041 0.000 2.371 171 D HA 0.241 4.881 4.640 -0.000 0.000 0.234 171 D C 0.421 176.467 176.300 -0.423 0.000 1.049 171 D CA 0.908 54.794 54.000 -0.192 0.000 0.907 171 D CB -0.105 40.623 40.800 -0.121 0.000 0.891 171 D HN 0.325 nan 8.370 nan 0.000 0.531 172 Y N -1.161 119.074 120.300 -0.107 0.000 2.549 172 Y HA 0.445 4.995 4.550 -0.000 0.000 0.339 172 Y C 0.065 175.922 175.900 -0.072 0.000 1.053 172 Y CA -1.110 56.947 58.100 -0.071 0.000 1.105 172 Y CB 1.929 40.422 38.460 0.054 0.000 1.258 172 Y HN -0.359 nan 8.280 nan 0.000 0.478 173 V N 3.730 123.717 119.914 0.121 0.000 2.864 173 V HA 0.573 4.693 4.120 -0.000 0.000 0.314 173 V C -0.886 175.271 176.094 0.105 0.000 1.073 173 V CA -0.894 61.439 62.300 0.055 0.000 0.956 173 V CB 1.653 33.469 31.823 -0.013 0.000 1.023 173 V HN 0.650 nan 8.190 nan 0.000 0.435 174 I N 6.325 126.934 120.570 0.065 0.000 2.331 174 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 174 I C -0.514 175.634 176.117 0.051 0.000 0.998 174 I CA -0.290 61.047 61.300 0.061 0.000 1.267 174 I CB 1.346 39.368 38.000 0.037 0.000 1.386 174 I HN 0.396 nan 8.210 nan 0.000 0.476 175 L N 6.236 127.494 121.223 0.058 0.000 2.346 175 L HA 0.528 4.867 4.340 -0.000 0.000 0.276 175 L C -0.212 176.684 176.870 0.043 0.000 1.006 175 L CA -0.826 54.044 54.840 0.049 0.000 0.817 175 L CB 2.140 44.232 42.059 0.056 0.000 1.272 175 L HN 0.528 nan 8.230 nan 0.000 0.421 176 R N 3.378 123.901 120.500 0.038 0.000 2.229 176 R HA 0.608 4.948 4.340 -0.000 0.000 0.328 176 R C -1.120 175.202 176.300 0.037 0.000 1.009 176 R CA -0.294 55.826 56.100 0.033 0.000 0.864 176 R CB 0.602 30.919 30.300 0.029 0.000 1.085 176 R HN 0.512 nan 8.270 nan 0.000 0.453 177 L N 6.184 127.428 121.223 0.035 0.000 2.400 177 L HA 0.498 4.838 4.340 -0.000 0.000 0.264 177 L C -1.461 175.429 176.870 0.033 0.000 1.061 177 L CA -2.635 52.227 54.840 0.036 0.000 0.799 177 L CB 0.990 43.070 42.059 0.034 0.000 1.240 177 L HN 0.505 nan 8.230 nan 0.000 0.461 178 P HA -0.233 nan 4.420 nan 0.000 0.218 178 P C 1.514 178.829 177.300 0.025 0.000 1.154 178 P CA 1.738 64.857 63.100 0.031 0.000 0.872 178 P CB 0.085 31.805 31.700 0.033 0.000 0.790 179 S N -2.293 113.422 115.700 0.024 0.000 2.555 179 S HA 0.119 4.589 4.470 -0.000 0.000 0.230 179 S C 1.777 176.389 174.600 0.019 0.000 0.978 179 S CA 0.887 59.099 58.200 0.020 0.000 0.934 179 S CB -1.258 61.953 63.200 0.019 0.000 0.766 179 S HN 0.348 nan 8.310 nan 0.000 0.533 180 G N 0.962 109.774 108.800 0.021 0.000 2.253 180 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.251 180 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.251 180 G C -0.083 174.829 174.900 0.019 0.000 0.998 180 G CA 0.241 45.352 45.100 0.019 0.000 0.621 180 G HN 0.792 nan 8.290 nan 0.000 0.524 181 E N 0.637 120.849 120.200 0.021 0.000 2.442 181 E HA 0.323 4.673 4.350 -0.000 0.000 0.262 181 E C 0.056 176.671 176.600 0.026 0.000 1.004 181 E CA -0.191 56.222 56.400 0.022 0.000 0.928 181 E CB 0.118 29.831 29.700 0.023 0.000 0.937 181 E HN 0.380 nan 8.360 nan 0.000 0.446 182 L N 5.238 126.476 121.223 0.025 0.000 2.272 182 L HA 0.448 4.788 4.340 -0.000 0.000 0.289 182 L C 0.242 177.135 176.870 0.038 0.000 1.032 182 L CA -0.410 54.447 54.840 0.028 0.000 0.810 182 L CB 1.211 43.282 42.059 0.020 0.000 1.205 182 L HN 0.549 nan 8.230 nan 0.000 0.422 183 R N 3.237 123.769 120.500 0.053 0.000 2.673 183 R HA 0.368 4.708 4.340 -0.000 0.000 0.281 183 R C -1.052 175.310 176.300 0.104 0.000 0.991 183 R CA -0.874 55.273 56.100 0.077 0.000 0.896 183 R CB 1.965 32.308 30.300 0.073 0.000 1.201 183 R HN 0.459 nan 8.270 nan 0.000 0.457 184 K N 2.925 123.411 120.400 0.142 0.000 2.285 184 K HA 0.257 4.577 4.320 -0.000 0.000 0.286 184 K C -0.858 175.939 176.600 0.328 0.000 1.072 184 K CA -0.295 56.108 56.287 0.192 0.000 0.913 184 K CB 1.441 33.976 32.500 0.058 0.000 1.067 184 K HN 0.244 nan 8.250 nan 0.000 0.479 185 V N 3.027 123.149 119.914 0.347 0.000 2.513 185 V HA 0.083 4.203 4.120 -0.000 0.000 0.299 185 V C -0.147 176.137 176.094 0.316 0.000 1.035 185 V CA -0.977 61.506 62.300 0.304 0.000 0.889 185 V CB 1.307 33.210 31.823 0.134 0.000 0.988 185 V HN 0.713 nan 8.190 nan 0.000 0.440 186 H N 2.662 121.723 119.070 -0.016 0.000 3.034 186 H HA 0.172 4.728 4.556 -0.000 0.000 0.324 186 H C 1.390 176.532 175.328 -0.309 0.000 1.015 186 H CA 1.122 56.843 56.048 -0.544 0.000 1.429 186 H CB 1.321 30.789 29.762 -0.490 0.000 1.429 186 H HN 0.775 nan 8.280 nan 0.000 0.585 187 G N 3.811 112.175 108.800 -0.728 0.000 2.475 187 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 187 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 187 G C 1.508 176.182 174.900 -0.377 0.000 1.125 187 G CA 0.737 45.551 45.100 -0.478 0.000 0.755 187 G HN 0.581 nan 8.290 nan 0.000 0.565 188 E N -0.061 119.912 120.200 -0.379 0.000 2.085 188 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 188 E C 1.606 178.108 176.600 -0.163 0.000 0.994 188 E CA -0.189 56.113 56.400 -0.162 0.000 0.801 188 E CB -0.746 28.975 29.700 0.035 0.000 0.743 188 E HN 0.353 nan 8.360 nan 0.000 0.453 189 C N 1.576 120.832 119.300 -0.074 0.000 2.348 189 C HA -0.136 4.324 4.460 -0.000 0.000 0.391 189 C C 0.759 175.727 174.990 -0.037 0.000 1.463 189 C CA -0.263 58.746 59.018 -0.016 0.000 1.550 189 C CB -1.454 26.301 27.740 0.025 0.000 2.539 189 C HN 0.190 nan 8.230 nan 0.000 0.588 190 Y N 1.004 121.372 120.300 0.113 0.000 2.307 190 Y HA 0.502 5.052 4.550 -0.000 0.000 0.324 190 Y C 0.563 176.529 175.900 0.110 0.000 1.238 190 Y CA 0.381 58.575 58.100 0.156 0.000 1.280 190 Y CB 0.829 39.464 38.460 0.291 0.000 1.248 190 Y HN 0.848 nan 8.280 nan 0.000 0.508 191 A N 1.538 124.517 122.820 0.264 0.000 2.517 191 A HA 0.495 4.815 4.320 -0.000 0.000 0.297 191 A C -0.981 176.656 177.584 0.088 0.000 1.050 191 A CA -0.667 51.443 52.037 0.123 0.000 0.694 191 A CB 1.238 20.279 19.000 0.068 0.000 1.277 191 A HN 0.559 nan 8.150 nan 0.000 0.400 192 T N 1.437 115.944 114.554 -0.079 0.000 2.758 192 T HA 0.480 4.830 4.350 -0.000 0.000 0.285 192 T C 0.122 174.753 174.700 -0.115 0.000 0.981 192 T CA -0.163 61.870 62.100 -0.112 0.000 0.965 192 T CB 0.515 69.276 68.868 -0.179 0.000 0.927 192 T HN 1.839 nan 8.240 nan 0.000 0.448 193 V N 5.705 125.647 119.914 0.046 0.000 2.843 193 V HA 0.453 4.573 4.120 -0.000 0.000 0.305 193 V C 0.914 177.135 176.094 0.213 0.000 1.120 193 V CA 1.930 64.298 62.300 0.112 0.000 1.254 193 V CB -0.585 31.294 31.823 0.095 0.000 0.901 193 V HN 1.716 nan 8.190 nan 0.000 0.503 194 G N 3.669 112.592 108.800 0.204 0.000 2.663 194 G HA2 0.388 4.348 3.960 -0.000 0.000 0.686 194 G HA3 0.388 4.348 3.960 -0.000 0.000 0.686 194 G C -0.298 174.729 174.900 0.211 0.000 1.246 194 G CA -0.301 44.909 45.100 0.183 0.000 0.795 194 G HN 2.131 nan 8.290 nan 0.000 0.627 195 A N 0.061 122.914 122.820 0.056 0.000 2.272 195 A HA 0.844 5.164 4.320 -0.000 0.000 0.275 195 A C 1.665 179.125 177.584 -0.207 0.000 1.096 195 A CA 0.515 52.545 52.037 -0.011 0.000 0.822 195 A CB 0.816 19.817 19.000 0.001 0.000 1.088 195 A HN 1.846 nan 8.150 nan 0.000 0.495 196 V N 0.703 120.485 119.914 -0.220 0.000 2.222 196 V HA 0.331 4.451 4.120 -0.000 0.000 0.240 196 V C 1.504 177.488 176.094 -0.182 0.000 1.040 196 V CA 2.038 64.157 62.300 -0.302 0.000 0.988 196 V CB -1.622 30.107 31.823 -0.157 0.000 0.633 196 V HN 1.936 nan 8.190 nan 0.000 0.452 197 G N -1.591 107.153 108.800 -0.094 0.000 2.353 197 G HA2 0.028 3.988 3.960 -0.000 0.000 0.424 197 G HA3 0.028 3.988 3.960 -0.000 0.000 0.424 197 G C -0.046 174.829 174.900 -0.041 0.000 1.320 197 G CA 0.010 45.071 45.100 -0.064 0.000 0.995 197 G HN 0.842 nan 8.290 nan 0.000 0.580 198 N N -1.250 117.432 118.700 -0.029 0.000 2.721 198 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 198 N C 1.537 177.055 175.510 0.014 0.000 1.072 198 N CA 1.156 54.194 53.050 -0.020 0.000 0.710 198 N CB -0.828 37.630 38.487 -0.047 0.000 0.993 198 N HN 1.960 nan 8.380 nan 0.000 0.547 199 A N -0.105 122.720 122.820 0.009 0.000 2.131 199 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 199 A C 1.572 179.176 177.584 0.034 0.000 1.158 199 A CA 1.550 53.600 52.037 0.023 0.000 0.665 199 A CB -0.059 18.945 19.000 0.006 0.000 0.795 199 A HN 0.618 nan 8.150 nan 0.000 0.460 200 D N -1.697 118.720 120.400 0.028 0.000 2.349 200 D HA -0.055 4.585 4.640 -0.000 0.000 0.224 200 D C 1.352 177.675 176.300 0.039 0.000 1.029 200 D CA 0.626 54.637 54.000 0.018 0.000 0.879 200 D CB -0.197 40.602 40.800 -0.001 0.000 0.906 200 D HN 0.694 nan 8.370 nan 0.000 0.528 201 H N 2.813 121.863 119.070 -0.034 0.000 2.431 201 H HA -0.161 4.395 4.556 -0.000 0.000 0.297 201 H C 1.765 177.083 175.328 -0.017 0.000 1.115 201 H CA 1.900 57.931 56.048 -0.027 0.000 1.277 201 H CB 0.102 29.850 29.762 -0.022 0.000 1.372 201 H HN 0.175 nan 8.280 nan 0.000 0.516 202 K N -0.984 119.336 120.400 -0.133 0.000 2.525 202 K HA -0.009 4.311 4.320 -0.000 0.000 0.192 202 K C 1.009 177.532 176.600 -0.128 0.000 1.029 202 K CA 1.085 57.264 56.287 -0.180 0.000 1.029 202 K CB 0.294 32.747 32.500 -0.078 0.000 0.814 202 K HN 0.171 nan 8.250 nan 0.000 0.503 203 N N 1.590 120.237 118.700 -0.088 0.000 2.388 203 N HA 0.103 4.843 4.740 -0.000 0.000 0.176 203 N C 0.711 176.189 175.510 -0.053 0.000 1.062 203 N CA 0.041 53.057 53.050 -0.056 0.000 0.895 203 N CB 0.074 38.546 38.487 -0.025 0.000 1.018 203 N HN 0.420 nan 8.380 nan 0.000 0.456 204 I N -0.177 120.355 120.570 -0.063 0.000 2.775 204 I HA 0.062 4.232 4.170 -0.000 0.000 0.290 204 I C -0.360 175.727 176.117 -0.051 0.000 1.203 204 I CA -0.110 61.170 61.300 -0.033 0.000 1.433 204 I CB 0.442 38.443 38.000 0.003 0.000 1.354 204 I HN -0.370 nan 8.210 nan 0.000 0.579 205 V N 7.497 127.394 119.914 -0.029 0.000 2.334 205 V HA 0.186 4.306 4.120 -0.000 0.000 0.281 205 V C 1.126 177.190 176.094 -0.051 0.000 1.016 205 V CA -0.565 61.709 62.300 -0.045 0.000 0.832 205 V CB 1.259 33.067 31.823 -0.024 0.000 0.999 205 V HN 0.823 nan 8.190 nan 0.000 0.439 206 L N 3.631 124.811 121.223 -0.071 0.000 2.013 206 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 206 L C 2.183 178.974 176.870 -0.133 0.000 1.073 206 L CA 2.076 56.858 54.840 -0.097 0.000 0.753 206 L CB -0.576 41.417 42.059 -0.110 0.000 0.890 206 L HN 1.001 nan 8.230 nan 0.000 0.432 207 G N 0.086 108.823 108.800 -0.106 0.000 2.336 207 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.233 207 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.233 207 G C 0.348 175.186 174.900 -0.103 0.000 1.053 207 G CA 0.579 45.628 45.100 -0.086 0.000 0.625 207 G HN 0.527 nan 8.290 nan 0.000 0.511 208 K N -1.608 118.690 120.400 -0.170 0.000 2.571 208 K HA 0.821 5.141 4.320 -0.000 0.000 0.289 208 K C 1.161 177.642 176.600 -0.197 0.000 1.028 208 K CA 0.038 56.225 56.287 -0.166 0.000 0.895 208 K CB 0.713 33.101 32.500 -0.186 0.000 1.534 208 K HN 0.899 nan 8.250 nan 0.000 0.421 209 A N 1.260 123.986 122.820 -0.158 0.000 1.851 209 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 209 A C 1.254 178.710 177.584 -0.213 0.000 1.195 209 A CA 1.920 53.871 52.037 -0.143 0.000 0.622 209 A CB -1.527 17.417 19.000 -0.093 0.000 0.831 209 A HN 0.787 nan 8.150 nan 0.000 0.444 210 G N -3.582 105.054 108.800 -0.274 0.000 2.716 210 G HA2 0.314 4.274 3.960 -0.000 0.000 0.251 210 G HA3 0.314 4.274 3.960 -0.000 0.000 0.251 210 G C 0.596 174.993 174.900 -0.837 0.000 1.224 210 G CA 0.848 45.676 45.100 -0.453 0.000 0.891 210 G HN 0.908 nan 8.290 nan 0.000 0.561 211 R N -1.942 117.625 120.500 -1.554 0.000 1.231 211 R HA -0.241 4.099 4.340 -0.000 0.000 0.033 211 R C 2.264 178.351 176.300 -0.356 0.000 0.957 211 R CA 2.342 57.728 56.100 -1.189 0.000 1.983 211 R CB -1.729 28.055 30.300 -0.858 0.000 0.184 211 R HN 0.493 nan 8.270 nan 0.000 0.729 212 S N -0.064 115.472 115.700 -0.273 0.000 2.359 212 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 212 S C 1.492 176.081 174.600 -0.019 0.000 1.035 212 S CA 1.378 59.522 58.200 -0.095 0.000 1.018 212 S CB -0.200 62.946 63.200 -0.091 0.000 0.876 212 S HN 0.326 nan 8.310 nan 0.000 0.448 213 R N 0.391 120.855 120.500 -0.061 0.000 2.081 213 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 213 R C 1.974 178.412 176.300 0.229 0.000 1.131 213 R CA 1.013 57.153 56.100 0.067 0.000 0.960 213 R CB -1.028 29.306 30.300 0.057 0.000 0.856 213 R HN 0.510 nan 8.270 nan 0.000 0.436 214 W N 1.244 122.590 121.300 0.077 0.000 2.335 214 W HA -0.068 4.592 4.660 -0.000 0.000 0.311 214 W C 1.834 178.420 176.519 0.112 0.000 1.213 214 W CA 0.441 57.846 57.345 0.100 0.000 1.274 214 W CB -1.142 28.374 29.460 0.094 0.000 1.148 214 W HN 0.016 nan 8.180 nan 0.000 0.498 215 L N 0.971 122.389 121.223 0.326 0.000 2.834 215 L HA 0.085 4.425 4.340 -0.000 0.000 0.252 215 L C 1.757 178.739 176.870 0.187 0.000 1.152 215 L CA 0.908 55.887 54.840 0.232 0.000 0.898 215 L CB -1.542 40.623 42.059 0.177 0.000 1.078 215 L HN 0.307 nan 8.230 nan 0.000 0.439 216 G N 0.738 109.655 108.800 0.195 0.000 2.153 216 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.252 216 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.252 216 G C 0.305 175.290 174.900 0.143 0.000 0.994 216 G CA -0.080 45.116 45.100 0.160 0.000 0.698 216 G HN 0.520 nan 8.290 nan 0.000 0.521 217 R N 0.693 121.272 120.500 0.133 0.000 2.215 217 R HA 0.434 4.774 4.340 -0.000 0.000 0.336 217 R C 0.484 176.860 176.300 0.126 0.000 0.996 217 R CA -0.901 55.278 56.100 0.131 0.000 0.847 217 R CB 0.972 31.333 30.300 0.103 0.000 1.127 217 R HN 0.103 nan 8.270 nan 0.000 0.465 218 R N 2.981 123.585 120.500 0.173 0.000 2.679 218 R HA 0.193 4.533 4.340 -0.000 0.000 0.269 218 R C -1.985 174.404 176.300 0.147 0.000 1.076 218 R CA -1.968 54.236 56.100 0.174 0.000 1.160 218 R CB -0.051 30.390 30.300 0.234 0.000 1.054 218 R HN 0.459 nan 8.270 nan 0.000 0.507 219 P HA -0.015 nan 4.420 nan 0.000 0.265 219 P C -0.774 176.407 177.300 -0.198 0.000 1.193 219 P CA 0.240 63.328 63.100 -0.021 0.000 0.765 219 P CB 0.370 32.065 31.700 -0.009 0.000 0.823 220 H N 2.278 121.023 119.070 -0.543 0.000 2.556 220 H HA 0.411 4.967 4.556 -0.000 0.000 0.310 220 H C -0.699 174.213 175.328 -0.694 0.000 1.057 220 H CA -0.750 54.557 56.048 -1.235 0.000 1.264 220 H CB 0.784 30.030 29.762 -0.860 0.000 1.404 220 H HN 0.177 nan 8.280 nan 0.000 0.462 221 V N 6.448 125.891 119.914 -0.785 0.000 2.427 221 V HA 0.419 4.539 4.120 -0.000 0.000 0.286 221 V C -0.054 175.880 176.094 -0.268 0.000 1.034 221 V CA -0.762 61.349 62.300 -0.315 0.000 0.893 221 V CB 0.833 32.579 31.823 -0.129 0.000 0.982 221 V HN 0.883 nan 8.190 nan 0.000 0.452 222 R N 4.552 124.964 120.500 -0.147 0.000 2.623 222 R HA 0.224 4.564 4.340 -0.000 0.000 0.271 222 R C 1.554 177.721 176.300 -0.221 0.000 1.043 222 R CA 0.668 56.693 56.100 -0.125 0.000 1.083 222 R CB 0.590 30.840 30.300 -0.084 0.000 0.974 222 R HN 1.016 nan 8.270 nan 0.000 0.436 223 G N 2.388 110.958 108.800 -0.382 0.000 2.587 223 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 223 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 223 G C 0.262 174.907 174.900 -0.425 0.000 1.240 223 G CA 0.714 45.247 45.100 -0.945 0.000 0.794 223 G HN 0.740 nan 8.290 nan 0.000 0.580 224 A N -0.451 122.255 122.820 -0.191 0.000 2.515 224 A HA 0.565 4.885 4.320 -0.000 0.000 0.263 224 A C 1.063 178.578 177.584 -0.115 0.000 1.096 224 A CA 1.272 53.247 52.037 -0.103 0.000 0.769 224 A CB -0.206 18.738 19.000 -0.094 0.000 1.040 224 A HN 1.966 nan 8.150 nan 0.000 0.505 225 A N 2.360 125.122 122.820 -0.098 0.000 3.085 225 A HA 0.037 4.357 4.320 -0.000 0.000 0.210 225 A C 0.498 178.039 177.584 -0.072 0.000 2.073 225 A CA 0.511 52.500 52.037 -0.081 0.000 1.666 225 A CB -1.367 17.577 19.000 -0.093 0.000 0.522 225 A HN 0.642 nan 8.150 nan 0.000 0.497 226 M N 0.838 120.382 119.600 -0.093 0.000 2.219 226 M HA 0.447 4.927 4.480 -0.000 0.000 0.280 226 M C 0.213 176.489 176.300 -0.041 0.000 1.189 226 M CA -0.368 54.895 55.300 -0.063 0.000 1.010 226 M CB 0.350 32.910 32.600 -0.068 0.000 1.422 226 M HN 0.468 nan 8.290 nan 0.000 0.504 227 N N -0.314 118.372 118.700 -0.023 0.000 2.485 227 N HA 0.319 5.059 4.740 -0.000 0.000 0.280 227 N C -2.170 173.337 175.510 -0.004 0.000 1.205 227 N CA -1.175 51.867 53.050 -0.013 0.000 0.959 227 N CB 0.475 38.956 38.487 -0.011 0.000 1.206 227 N HN 0.244 nan 8.380 nan 0.000 0.545 228 P HA -0.220 nan 4.420 nan 0.000 0.216 228 P C 1.211 178.507 177.300 -0.006 0.000 1.154 228 P CA 1.290 64.391 63.100 0.003 0.000 0.865 228 P CB 0.045 31.746 31.700 0.001 0.000 0.789 229 V N -2.320 117.589 119.914 -0.008 0.000 2.568 229 V HA -0.217 3.903 4.120 -0.000 0.000 0.253 229 V C 1.551 177.632 176.094 -0.022 0.000 1.072 229 V CA 2.227 64.519 62.300 -0.014 0.000 1.084 229 V CB -1.490 30.327 31.823 -0.009 0.000 0.676 229 V HN 0.080 nan 8.190 nan 0.000 0.469 230 D N -1.175 119.216 120.400 -0.014 0.000 2.333 230 D HA 0.116 4.756 4.640 -0.000 0.000 0.208 230 D C 0.670 176.969 176.300 -0.001 0.000 0.984 230 D CA 0.975 54.966 54.000 -0.016 0.000 0.873 230 D CB 0.156 40.952 40.800 -0.006 0.000 0.935 230 D HN 0.690 nan 8.370 nan 0.000 0.521 231 H N -1.471 117.505 119.070 -0.157 0.000 2.988 231 H HA 0.023 4.579 4.556 -0.000 0.000 0.284 231 H C -2.287 172.916 175.328 -0.208 0.000 1.284 231 H CA -0.676 55.228 56.048 -0.240 0.000 1.431 231 H CB 1.397 31.009 29.762 -0.249 0.000 1.954 231 H HN -0.332 nan 8.280 nan 0.000 0.509 232 P HA -0.144 nan 4.420 nan 0.000 0.216 232 P C 0.737 178.131 177.300 0.156 0.000 1.154 232 P CA 1.703 64.776 63.100 -0.046 0.000 0.865 232 P CB 0.007 31.561 31.700 -0.243 0.000 0.789 233 H N -1.073 118.162 119.070 0.276 0.000 2.547 233 H HA 0.232 4.788 4.556 -0.000 0.000 0.266 233 H C 1.347 176.634 175.328 -0.067 0.000 0.988 233 H CA -0.602 55.450 56.048 0.006 0.000 1.147 233 H CB -0.153 29.522 29.762 -0.145 0.000 1.365 233 H HN 0.149 nan 8.280 nan 0.000 0.589 234 G N 0.439 109.280 108.800 0.069 0.000 2.483 234 G HA2 0.423 4.383 3.960 -0.000 0.000 0.248 234 G HA3 0.423 4.383 3.960 -0.000 0.000 0.248 234 G C 0.357 175.264 174.900 0.013 0.000 1.248 234 G CA 0.373 45.476 45.100 0.005 0.000 0.838 234 G HN 0.526 nan 8.290 nan 0.000 0.566 235 G N -0.602 108.195 108.800 -0.005 0.000 2.566 235 G HA2 0.570 4.530 3.960 -0.000 0.000 0.599 235 G HA3 0.570 4.530 3.960 -0.000 0.000 0.599 235 G C 0.327 175.222 174.900 -0.008 0.000 1.292 235 G CA 0.381 45.478 45.100 -0.004 0.000 0.922 235 G HN 2.852 nan 8.290 nan 0.000 0.514 236 G N -0.914 107.882 108.800 -0.007 0.000 3.172 236 G HA2 0.379 4.339 3.960 -0.000 0.000 0.686 236 G HA3 0.379 4.339 3.960 -0.000 0.000 0.686 236 G C -0.325 174.567 174.900 -0.014 0.000 1.009 236 G CA 0.457 45.551 45.100 -0.010 0.000 0.787 236 G HN 1.200 nan 8.290 nan 0.000 0.559 237 E N 0.822 121.015 120.200 -0.012 0.000 2.360 237 E HA 0.537 4.887 4.350 -0.000 0.000 0.269 237 E C 1.224 177.815 176.600 -0.016 0.000 1.022 237 E CA 1.087 57.480 56.400 -0.013 0.000 0.887 237 E CB 1.051 30.744 29.700 -0.011 0.000 0.990 237 E HN 2.188 nan 8.360 nan 0.000 0.426 238 G N 2.348 111.138 108.800 -0.017 0.000 2.796 238 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.226 238 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.226 238 G C -0.126 174.759 174.900 -0.025 0.000 1.381 238 G CA -0.171 44.917 45.100 -0.020 0.000 0.867 238 G HN 0.506 nan 8.290 nan 0.000 0.552 239 R N -0.092 120.392 120.500 -0.028 0.000 2.734 239 R HA 0.607 4.947 4.340 -0.000 0.000 0.266 239 R C 0.641 176.919 176.300 -0.037 0.000 1.044 239 R CA 1.375 57.454 56.100 -0.035 0.000 1.128 239 R CB 0.258 30.538 30.300 -0.034 0.000 1.010 239 R HN 2.047 nan 8.270 nan 0.000 0.461 240 A N 4.128 126.920 122.820 -0.046 0.000 2.589 240 A HA 0.417 4.737 4.320 -0.000 0.000 0.296 240 A C -2.487 175.055 177.584 -0.071 0.000 1.062 240 A CA -1.232 50.776 52.037 -0.048 0.000 0.686 240 A CB 1.445 20.423 19.000 -0.037 0.000 1.282 240 A HN 0.731 nan 8.150 nan 0.000 0.404 241 P HA 0.304 nan 4.420 nan 0.000 0.230 241 P C 0.485 177.708 177.300 -0.128 0.000 1.791 241 P CA -0.142 62.900 63.100 -0.097 0.000 1.020 241 P CB 0.078 31.738 31.700 -0.068 0.000 1.977 242 R N 1.370 121.747 120.500 -0.205 0.000 3.596 242 R HA -0.252 4.088 4.340 -0.000 0.000 0.259 242 R C 1.384 177.652 176.300 -0.054 0.000 0.674 242 R CA 2.642 58.578 56.100 -0.272 0.000 1.213 242 R CB -2.357 27.742 30.300 -0.334 0.000 0.823 242 R HN 0.586 nan 8.270 nan 0.000 0.604 243 G N -0.356 108.421 108.800 -0.038 0.000 2.456 243 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.208 243 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.208 243 G C -0.643 174.266 174.900 0.014 0.000 1.004 243 G CA 0.389 45.488 45.100 -0.001 0.000 0.791 243 G HN 0.553 nan 8.290 nan 0.000 0.537 244 R N -0.233 120.273 120.500 0.010 0.000 1.108 244 R HA -0.083 4.257 4.340 -0.000 0.000 0.425 244 R C -3.169 173.163 176.300 0.053 0.000 1.347 244 R CA 0.850 56.965 56.100 0.025 0.000 1.080 244 R CB -1.041 29.268 30.300 0.016 0.000 3.248 244 R HN 0.382 nan 8.270 nan 0.000 0.507 245 P HA 0.448 nan 4.420 nan 0.000 0.311 245 P C -2.776 174.599 177.300 0.125 0.000 1.419 245 P CA -1.895 61.246 63.100 0.069 0.000 1.121 245 P CB 1.693 33.427 31.700 0.056 0.000 1.471 246 P HA 0.112 nan 4.420 nan 0.000 0.252 246 P C -0.657 176.734 177.300 0.151 0.000 1.126 246 P CA 1.219 64.454 63.100 0.225 0.000 0.777 246 P CB -0.344 31.436 31.700 0.133 0.000 0.711 247 A N 2.864 125.723 122.820 0.065 0.000 2.532 247 A HA 0.735 5.055 4.320 -0.000 0.000 0.290 247 A C 0.079 177.350 177.584 -0.522 0.000 1.143 247 A CA -0.341 51.565 52.037 -0.219 0.000 0.728 247 A CB 1.267 20.131 19.000 -0.227 0.000 1.317 247 A HN 0.447 nan 8.150 nan 0.000 0.414 248 S N 0.292 115.472 115.700 -0.867 0.000 2.686 248 S HA 0.554 5.024 4.470 -0.000 0.000 0.270 248 S C -1.710 172.099 174.600 -1.318 0.000 1.194 248 S CA -0.698 56.849 58.200 -1.088 0.000 0.990 248 S CB 0.721 63.017 63.200 -1.508 0.000 1.029 248 S HN 0.490 nan 8.310 nan 0.000 0.560 249 P HA -0.079 nan 4.420 nan 0.000 0.221 249 P C 0.616 177.268 177.300 -1.079 0.000 1.145 249 P CA 1.213 63.425 63.100 -1.480 0.000 0.795 249 P CB -0.114 30.816 31.700 -1.283 0.000 0.775 250 W N -0.449 120.561 121.300 -0.485 0.000 3.292 250 W HA 0.277 4.937 4.660 -0.000 0.000 0.263 250 W C 1.555 177.914 176.519 -0.265 0.000 1.318 250 W CA 0.812 57.996 57.345 -0.268 0.000 1.663 250 W CB -1.055 28.394 29.460 -0.018 0.000 1.114 250 W HN 0.211 nan 8.180 nan 0.000 0.706 251 G N 0.631 109.221 108.800 -0.350 0.000 2.454 251 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.225 251 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.225 251 G C 0.313 175.154 174.900 -0.097 0.000 1.138 251 G CA 0.057 45.045 45.100 -0.186 0.000 0.667 251 G HN 0.230 nan 8.290 nan 0.000 0.512 252 W N 2.581 123.918 121.300 0.062 0.000 2.231 252 W HA 0.547 5.207 4.660 -0.000 0.000 0.341 252 W C 0.317 176.867 176.519 0.051 0.000 1.298 252 W CA -0.408 56.975 57.345 0.063 0.000 1.266 252 W CB -0.078 29.436 29.460 0.090 0.000 1.172 252 W HN 0.399 nan 8.180 nan 0.000 0.568 253 Q N 1.486 121.475 119.800 0.316 0.000 2.361 253 Q HA -0.008 4.332 4.340 -0.000 0.000 0.276 253 Q C 1.083 177.292 176.000 0.349 0.000 1.022 253 Q CA 0.768 56.702 55.803 0.219 0.000 0.898 253 Q CB 0.868 29.708 28.738 0.169 0.000 1.246 253 Q HN 0.593 nan 8.270 nan 0.000 0.410 254 T N 0.618 115.308 114.554 0.226 0.000 3.132 254 T HA 0.107 4.457 4.350 -0.000 0.000 0.274 254 T C -0.245 174.578 174.700 0.204 0.000 1.011 254 T CA -0.263 62.010 62.100 0.288 0.000 0.899 254 T CB 0.356 69.330 68.868 0.176 0.000 1.089 254 T HN 0.193 nan 8.240 nan 0.000 0.543 255 K N 1.362 121.855 120.400 0.154 0.000 2.473 255 K HA 0.503 4.823 4.320 -0.000 0.000 0.246 255 K C 0.960 177.616 176.600 0.094 0.000 1.011 255 K CA 0.034 56.387 56.287 0.110 0.000 0.984 255 K CB 0.754 33.303 32.500 0.082 0.000 1.250 255 K HN 0.331 nan 8.250 nan 0.000 0.454 256 G N 2.024 110.878 108.800 0.089 0.000 2.205 256 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.261 256 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.261 256 G C 0.132 175.071 174.900 0.065 0.000 0.980 256 G CA -0.099 45.041 45.100 0.067 0.000 0.632 256 G HN 0.520 nan 8.290 nan 0.000 0.533 257 L N 1.823 123.098 121.223 0.086 0.000 2.456 257 L HA 0.326 4.665 4.340 -0.000 0.000 0.277 257 L C 0.880 177.778 176.870 0.046 0.000 1.124 257 L CA -0.362 54.522 54.840 0.073 0.000 0.880 257 L CB 0.112 42.236 42.059 0.107 0.000 1.192 257 L HN 0.153 nan 8.230 nan 0.000 0.463 258 K N 3.156 123.570 120.400 0.024 0.000 2.440 258 K HA 0.000 4.320 4.320 -0.000 0.000 0.270 258 K C 0.474 177.059 176.600 -0.024 0.000 0.980 258 K CA 0.182 56.471 56.287 0.003 0.000 0.953 258 K CB 0.902 33.403 32.500 0.002 0.000 0.925 258 K HN 0.622 nan 8.250 nan 0.000 0.497 259 T N 0.357 114.886 114.554 -0.042 0.000 3.010 259 T HA 0.009 4.359 4.350 -0.000 0.000 0.253 259 T C 0.090 174.745 174.700 -0.075 0.000 0.939 259 T CA -0.182 61.870 62.100 -0.080 0.000 0.910 259 T CB 0.310 69.099 68.868 -0.131 0.000 1.226 259 T HN 0.659 nan 8.240 nan 0.000 0.508 260 R N 2.119 122.588 120.500 -0.051 0.000 2.811 260 R HA 0.208 4.548 4.340 -0.000 0.000 0.265 260 R C -0.018 176.258 176.300 -0.041 0.000 1.026 260 R CA -0.122 55.952 56.100 -0.045 0.000 1.142 260 R CB 0.378 30.662 30.300 -0.027 0.000 1.027 260 R HN 0.009 nan 8.270 nan 0.000 0.465 261 K N 1.750 122.127 120.400 -0.038 0.000 2.349 261 K HA 0.039 4.359 4.320 -0.000 0.000 0.288 261 K C 0.541 177.130 176.600 -0.019 0.000 1.058 261 K CA -0.279 55.989 56.287 -0.031 0.000 0.953 261 K CB 0.775 33.256 32.500 -0.032 0.000 0.997 261 K HN 0.661 nan 8.250 nan 0.000 0.477 262 R N 2.647 123.137 120.500 -0.016 0.000 2.103 262 R HA -0.149 4.191 4.340 -0.000 0.000 0.242 262 R C 1.727 178.024 176.300 -0.005 0.000 1.142 262 R CA 1.906 58.000 56.100 -0.009 0.000 0.960 262 R CB -0.162 30.133 30.300 -0.009 0.000 0.858 262 R HN 0.605 nan 8.270 nan 0.000 0.439 263 R N 1.096 121.592 120.500 -0.007 0.000 2.237 263 R HA -0.026 4.314 4.340 -0.000 0.000 0.219 263 R C 0.532 176.834 176.300 0.003 0.000 1.080 263 R CA 0.273 56.371 56.100 -0.003 0.000 0.995 263 R CB -0.230 30.066 30.300 -0.006 0.000 0.875 263 R HN 0.115 nan 8.270 nan 0.000 0.462 264 K N 2.552 122.953 120.400 0.002 0.000 2.511 264 K HA -0.072 4.248 4.320 -0.000 0.000 0.277 264 K C -1.450 175.167 176.600 0.029 0.000 1.025 264 K CA -0.638 55.654 56.287 0.009 0.000 1.112 264 K CB 0.707 33.209 32.500 0.004 0.000 0.859 264 K HN -0.074 nan 8.250 nan 0.000 0.485 265 P HA -0.106 nan 4.420 nan 0.000 0.229 265 P C 0.971 178.352 177.300 0.134 0.000 1.160 265 P CA 0.808 63.952 63.100 0.073 0.000 0.777 265 P CB 0.291 32.029 31.700 0.063 0.000 0.814 266 S N -0.558 115.192 115.700 0.083 0.000 2.465 266 S HA -0.066 4.404 4.470 -0.000 0.000 0.241 266 S C 1.384 176.089 174.600 0.175 0.000 1.000 266 S CA 0.748 58.995 58.200 0.079 0.000 0.964 266 S CB -0.655 62.551 63.200 0.009 0.000 0.763 266 S HN 0.199 nan 8.310 nan 0.000 0.512 267 S N 0.370 116.152 115.700 0.136 0.000 2.373 267 S HA 0.216 4.686 4.470 -0.000 0.000 0.219 267 S C 1.163 175.862 174.600 0.164 0.000 1.377 267 S CA 0.190 58.457 58.200 0.111 0.000 1.021 267 S CB -0.279 62.949 63.200 0.046 0.000 0.777 267 S HN 0.595 nan 8.310 nan 0.000 0.463 268 R N -0.974 119.532 120.500 0.009 0.000 3.869 268 R HA -0.248 4.092 4.340 -0.000 0.000 0.319 268 R C 1.020 177.124 176.300 -0.327 0.000 0.754 268 R CA 2.188 58.178 56.100 -0.184 0.000 1.769 268 R CB -1.547 28.580 30.300 -0.287 0.000 1.968 268 R HN 0.561 nan 8.270 nan 0.000 0.505 269 F N 0.289 120.185 119.950 -0.090 0.000 2.678 269 F HA 0.268 4.795 4.527 -0.000 0.000 0.305 269 F C 0.285 176.045 175.800 -0.067 0.000 1.090 269 F CA -0.586 57.345 58.000 -0.116 0.000 1.272 269 F CB 0.654 39.587 39.000 -0.113 0.000 1.060 269 F HN -0.083 nan 8.300 nan 0.000 0.576 270 I N -0.335 120.303 120.570 0.113 0.000 2.361 270 I HA 0.254 4.424 4.170 -0.000 0.000 0.282 270 I C 0.665 176.796 176.117 0.023 0.000 1.075 270 I CA -0.890 60.450 61.300 0.066 0.000 1.205 270 I CB -0.598 37.437 38.000 0.058 0.000 1.406 270 I HN 0.111 nan 8.210 nan 0.000 0.481 271 I N 2.459 123.037 120.570 0.013 0.000 2.394 271 I HA 0.064 4.234 4.170 -0.000 0.000 0.251 271 I C 1.204 177.321 176.117 -0.000 0.000 1.136 271 I CA 0.851 62.148 61.300 -0.005 0.000 1.425 271 I CB -0.109 37.885 38.000 -0.009 0.000 1.079 271 I HN 0.683 nan 8.210 nan 0.000 0.425 272 A N 0.431 123.256 122.820 0.009 0.000 2.375 272 A HA 0.522 4.842 4.320 -0.000 0.000 0.295 272 A C 0.629 178.220 177.584 0.011 0.000 1.066 272 A CA -0.708 51.334 52.037 0.008 0.000 0.722 272 A CB 1.125 20.129 19.000 0.008 0.000 1.206 272 A HN 0.030 nan 8.150 nan 0.000 0.435 273 R N 0.904 121.409 120.500 0.009 0.000 2.147 273 R HA 0.011 4.351 4.340 -0.000 0.000 0.225 273 R C 0.711 177.018 176.300 0.012 0.000 1.120 273 R CA 1.728 57.834 56.100 0.010 0.000 0.891 273 R CB -0.022 30.283 30.300 0.008 0.000 0.822 273 R HN 0.803 nan 8.270 nan 0.000 0.433 274 R N -1.445 119.061 120.500 0.011 0.000 3.304 274 R HA 0.154 4.494 4.340 -0.000 0.000 0.262 274 R C -1.564 174.742 176.300 0.011 0.000 0.972 274 R CA -0.806 55.301 56.100 0.012 0.000 0.829 274 R CB 0.778 31.086 30.300 0.013 0.000 1.583 274 R HN 0.070 nan 8.270 nan 0.000 0.422 275 K N 0.704 121.110 120.400 0.011 0.000 2.306 275 K HA 0.697 5.017 4.320 -0.000 0.000 0.236 275 K C -0.679 175.926 176.600 0.009 0.000 1.013 275 K CA -0.816 55.477 56.287 0.009 0.000 0.857 275 K CB 1.584 34.090 32.500 0.009 0.000 1.214 275 K HN 0.246 nan 8.250 nan 0.000 0.449 276 K N 0.000 120.404 120.400 0.007 0.000 2.780 276 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 276 K CA 0.000 56.291 56.287 0.007 0.000 0.838 276 K CB 0.000 32.505 32.500 0.008 0.000 1.064 276 K HN 0.000 nan 8.250 nan 0.000 0.543