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 2qv6_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIQITVIQID NYGPWTVTPN PRRESDLQAL QSRLYADLNL MFGAHKGLVF DATA SEQUENCE YTRFDNLIAI TNGIDLITHK RIQESIRNRY PFTVSMVIAS AETPYEAQKL DATA SEQUENCE ATETLQEYGS AQDENRKEVL DVANELVVDG YVQIAHIDIN NITGTLTDIV DATA SEQUENCE SAYDTYLNVN KVKLALMEEL LKYNALLFFI GGDNFMAPSN GMSEEDFLDI DATA SEQUENCE FNRINKKYKI ELKAGIGIGR TAEDASNLAD IGLEKIRGKL VDKNVCTLKQ DATA SEQUENCE DD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.197 176.300 -0.172 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.126 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 I N 2.387 122.863 120.570 -0.157 0.000 2.498 2 I HA 0.462 4.632 4.170 0.001 0.000 0.301 2 I C -0.372 175.713 176.117 -0.053 0.000 0.984 2 I CA -0.227 61.005 61.300 -0.114 0.000 1.204 2 I CB 1.727 39.659 38.000 -0.113 0.000 1.362 2 I HN 0.808 nan 8.210 nan 0.000 0.471 3 Q N 7.410 127.193 119.800 -0.029 0.000 2.322 3 Q HA 0.520 4.860 4.340 0.001 0.000 0.265 3 Q C -1.697 174.296 176.000 -0.011 0.000 0.985 3 Q CA -0.688 55.107 55.803 -0.015 0.000 0.849 3 Q CB 1.513 30.253 28.738 0.005 0.000 1.274 3 Q HN 0.576 nan 8.270 nan 0.000 0.449 4 I N 2.947 123.506 120.570 -0.020 0.000 2.509 4 I HA 0.371 4.541 4.170 0.001 0.000 0.293 4 I C -0.584 175.512 176.117 -0.035 0.000 1.020 4 I CA -0.657 60.628 61.300 -0.024 0.000 1.088 4 I CB 2.351 40.342 38.000 -0.015 0.000 1.267 4 I HN 0.622 nan 8.210 nan 0.000 0.430 5 T N 5.114 119.637 114.554 -0.051 0.000 2.792 5 T HA 0.471 4.822 4.350 0.001 0.000 0.280 5 T C -0.175 174.484 174.700 -0.068 0.000 0.990 5 T CA -0.411 61.664 62.100 -0.042 0.000 0.960 5 T CB 1.982 70.867 68.868 0.029 0.000 0.939 5 T HN 0.200 nan 8.240 nan 0.000 0.439 6 V N 4.942 124.828 119.914 -0.046 0.000 2.472 6 V HA 0.530 4.650 4.120 0.001 0.000 0.290 6 V C -0.126 175.946 176.094 -0.036 0.000 1.037 6 V CA -0.742 61.531 62.300 -0.044 0.000 0.908 6 V CB 1.240 33.042 31.823 -0.035 0.000 0.985 6 V HN 0.773 nan 8.190 nan 0.000 0.454 7 I N 4.358 124.902 120.570 -0.043 0.000 2.436 7 I HA 0.512 4.683 4.170 0.001 0.000 0.289 7 I C -0.316 175.770 176.117 -0.052 0.000 1.010 7 I CA -0.251 61.030 61.300 -0.032 0.000 1.098 7 I CB 1.752 39.738 38.000 -0.024 0.000 1.266 7 I HN 0.601 nan 8.210 nan 0.000 0.434 8 Q N 5.826 125.592 119.800 -0.058 0.000 2.356 8 Q HA 0.571 4.911 4.340 0.001 0.000 0.270 8 Q C -1.174 174.750 176.000 -0.127 0.000 1.058 8 Q CA -0.874 54.881 55.803 -0.080 0.000 0.802 8 Q CB 2.493 31.204 28.738 -0.045 0.000 1.303 8 Q HN 0.579 nan 8.270 nan 0.000 0.444 9 I N 3.666 124.099 120.570 -0.227 0.000 2.517 9 I HA 0.007 4.178 4.170 0.001 0.000 0.285 9 I C -0.166 175.857 176.117 -0.156 0.000 1.106 9 I CA -0.023 61.066 61.300 -0.351 0.000 1.402 9 I CB 0.426 37.900 38.000 -0.876 0.000 1.399 9 I HN 0.423 nan 8.210 nan 0.000 0.535 10 D N 6.702 127.052 120.400 -0.084 0.000 2.417 10 D HA -0.058 4.582 4.640 0.001 0.000 0.250 10 D C 0.741 177.074 176.300 0.055 0.000 1.166 10 D CA 0.530 54.531 54.000 0.001 0.000 0.881 10 D CB 0.311 41.123 40.800 0.020 0.000 1.164 10 D HN 0.491 nan 8.370 nan 0.000 0.467 11 N N 1.609 120.360 118.700 0.085 0.000 2.727 11 N HA -0.304 4.437 4.740 0.001 0.000 0.249 11 N C 0.230 175.855 175.510 0.192 0.000 1.048 11 N CA 0.277 53.401 53.050 0.124 0.000 0.714 11 N CB -1.269 37.289 38.487 0.119 0.000 0.959 11 N HN 0.490 nan 8.380 nan 0.000 0.544 12 Y N -0.699 119.613 120.300 0.021 0.000 2.184 12 Y HA 0.142 4.693 4.550 0.001 0.000 0.290 12 Y C 2.205 178.202 175.900 0.163 0.000 1.129 12 Y CA 2.228 60.346 58.100 0.029 0.000 1.144 12 Y CB -0.686 37.706 38.460 -0.114 0.000 0.995 12 Y HN 0.172 nan 8.280 nan 0.000 0.513 13 G N 0.625 109.452 108.800 0.045 0.000 2.491 13 G HA2 -0.266 3.695 3.960 0.001 0.000 0.218 13 G HA3 -0.266 3.695 3.960 0.001 0.000 0.218 13 G C -0.465 174.427 174.900 -0.013 0.000 1.180 13 G CA 1.117 46.199 45.100 -0.030 0.000 0.774 13 G HN 0.374 nan 8.290 nan 0.000 0.562 14 P HA -0.108 nan 4.420 nan 0.000 0.218 14 P C 1.236 178.584 177.300 0.080 0.000 1.149 14 P CA 0.964 64.098 63.100 0.057 0.000 0.817 14 P CB -0.101 31.649 31.700 0.083 0.000 0.785 15 W N 0.981 122.258 121.300 -0.039 0.000 2.402 15 W HA -0.151 4.511 4.660 0.002 0.000 0.286 15 W C 1.940 178.425 176.519 -0.056 0.000 1.221 15 W CA 2.218 59.560 57.345 -0.005 0.000 1.257 15 W CB -0.998 28.516 29.460 0.091 0.000 1.120 15 W HN -0.043 nan 8.180 nan 0.000 0.551 16 T N -1.753 112.718 114.554 -0.138 0.000 3.051 16 T HA -0.156 4.194 4.350 0.001 0.000 0.269 16 T C 1.288 175.799 174.700 -0.316 0.000 1.127 16 T CA 1.496 63.393 62.100 -0.339 0.000 1.107 16 T CB -0.680 68.044 68.868 -0.240 0.000 0.898 16 T HN 0.306 nan 8.240 nan 0.000 0.517 17 V N -3.376 116.399 119.914 -0.233 0.000 3.398 17 V HA 0.429 4.550 4.120 0.001 0.000 0.298 17 V C 0.221 176.223 176.094 -0.153 0.000 1.496 17 V CA -0.475 61.725 62.300 -0.167 0.000 1.044 17 V CB 0.014 31.778 31.823 -0.098 0.000 0.880 17 V HN 0.263 nan 8.190 nan 0.000 0.443 18 T N 4.137 118.580 114.554 -0.186 0.000 2.770 18 T HA 0.498 4.848 4.350 0.001 0.000 0.283 18 T C -1.471 173.121 174.700 -0.180 0.000 0.988 18 T CA -0.602 61.419 62.100 -0.131 0.000 0.957 18 T CB 1.985 70.819 68.868 -0.057 0.000 0.930 18 T HN 0.262 nan 8.240 nan 0.000 0.443 19 P HA 0.041 nan 4.420 nan 0.000 0.225 19 P C -0.138 177.108 177.300 -0.089 0.000 1.156 19 P CA 0.578 63.629 63.100 -0.081 0.000 0.787 19 P CB 0.517 32.182 31.700 -0.058 0.000 0.802 20 N N -0.677 117.950 118.700 -0.122 0.000 2.571 20 N HA 0.362 5.102 4.740 0.001 0.000 0.273 20 N C -3.140 172.281 175.510 -0.147 0.000 1.340 20 N CA -2.014 50.970 53.050 -0.110 0.000 0.789 20 N CB 0.451 38.886 38.487 -0.086 0.000 1.514 20 N HN -0.186 nan 8.380 nan 0.000 0.499 21 P HA 0.181 nan 4.420 nan 0.000 0.269 21 P C -0.529 176.695 177.300 -0.128 0.000 1.215 21 P CA 0.132 63.158 63.100 -0.123 0.000 0.780 21 P CB 0.658 32.311 31.700 -0.079 0.000 0.898 22 R N 1.524 121.943 120.500 -0.134 0.000 2.637 22 R HA 0.417 4.758 4.340 0.001 0.000 0.291 22 R C 0.029 176.295 176.300 -0.055 0.000 0.963 22 R CA -1.003 55.029 56.100 -0.114 0.000 0.901 22 R CB 1.473 31.673 30.300 -0.166 0.000 1.160 22 R HN 0.399 nan 8.270 nan 0.000 0.457 23 R N 1.595 122.075 120.500 -0.034 0.000 2.481 23 R HA -0.166 4.175 4.340 0.001 0.000 0.291 23 R C 1.026 177.328 176.300 0.003 0.000 0.934 23 R CA 0.258 56.350 56.100 -0.013 0.000 1.116 23 R CB 0.215 30.512 30.300 -0.005 0.000 0.895 23 R HN 0.621 nan 8.270 nan 0.000 0.410 24 E N 2.048 122.249 120.200 0.002 0.000 2.106 24 E HA -0.175 4.175 4.350 0.001 0.000 0.192 24 E C 1.590 178.201 176.600 0.017 0.000 0.984 24 E CA 2.023 58.429 56.400 0.011 0.000 0.806 24 E CB 0.050 29.751 29.700 0.003 0.000 0.750 24 E HN 0.661 nan 8.360 nan 0.000 0.458 25 S N 0.286 115.993 115.700 0.011 0.000 2.387 25 S HA -0.219 4.251 4.470 0.001 0.000 0.230 25 S C 1.641 176.259 174.600 0.029 0.000 1.035 25 S CA 1.475 59.683 58.200 0.013 0.000 1.014 25 S CB -0.507 62.698 63.200 0.008 0.000 0.836 25 S HN 0.217 nan 8.310 nan 0.000 0.466 26 D N 1.764 122.189 120.400 0.042 0.000 2.117 26 D HA 0.015 4.655 4.640 0.001 0.000 0.197 26 D C 2.003 178.375 176.300 0.120 0.000 0.987 26 D CA 1.034 55.078 54.000 0.074 0.000 0.829 26 D CB -0.376 40.469 40.800 0.075 0.000 0.961 26 D HN 0.397 nan 8.370 nan 0.000 0.460 27 L N 0.661 121.957 121.223 0.122 0.000 2.141 27 L HA -0.157 4.183 4.340 0.001 0.000 0.209 27 L C 2.496 179.436 176.870 0.117 0.000 1.094 27 L CA 0.782 55.731 54.840 0.182 0.000 0.763 27 L CB -0.230 41.924 42.059 0.159 0.000 0.908 27 L HN -0.015 nan 8.230 nan 0.000 0.437 28 Q N -0.142 119.680 119.800 0.036 0.000 2.079 28 Q HA -0.126 4.215 4.340 0.001 0.000 0.200 28 Q C 2.434 178.429 176.000 -0.007 0.000 0.974 28 Q CA 1.692 57.470 55.803 -0.042 0.000 0.840 28 Q CB -0.387 28.316 28.738 -0.058 0.000 0.898 28 Q HN 0.500 nan 8.270 nan 0.000 0.430 29 A N 0.980 123.825 122.820 0.042 0.000 1.877 29 A HA -0.161 4.160 4.320 0.001 0.000 0.216 29 A C 2.164 179.818 177.584 0.116 0.000 1.186 29 A CA 1.344 53.419 52.037 0.065 0.000 0.620 29 A CB -0.715 18.319 19.000 0.056 0.000 0.822 29 A HN 0.319 nan 8.150 nan 0.000 0.443 30 L N -0.163 121.158 121.223 0.164 0.000 2.012 30 L HA -0.227 4.114 4.340 0.001 0.000 0.210 30 L C 2.487 179.530 176.870 0.289 0.000 1.073 30 L CA 2.481 57.475 54.840 0.257 0.000 0.748 30 L CB -0.786 41.482 42.059 0.349 0.000 0.891 30 L HN 0.515 nan 8.230 nan 0.000 0.431 31 Q N -1.274 118.649 119.800 0.205 0.000 2.124 31 Q HA -0.156 4.184 4.340 0.001 0.000 0.202 31 Q C 2.192 178.325 176.000 0.222 0.000 0.977 31 Q CA 1.849 57.748 55.803 0.159 0.000 0.850 31 Q CB -0.074 28.647 28.738 -0.028 0.000 0.901 31 Q HN 0.552 nan 8.270 nan 0.000 0.429 32 S N 0.214 116.004 115.700 0.150 0.000 2.368 32 S HA -0.063 4.408 4.470 0.001 0.000 0.224 32 S C 1.748 176.503 174.600 0.258 0.000 1.029 32 S CA 0.703 59.045 58.200 0.237 0.000 0.988 32 S CB -0.053 63.222 63.200 0.125 0.000 0.838 32 S HN 0.294 nan 8.310 nan 0.000 0.462 33 R N 0.802 121.430 120.500 0.214 0.000 2.081 33 R HA -0.010 4.330 4.340 0.001 0.000 0.235 33 R C 2.311 178.775 176.300 0.274 0.000 1.131 33 R CA 0.866 57.096 56.100 0.216 0.000 0.960 33 R CB -1.081 29.342 30.300 0.206 0.000 0.856 33 R HN 0.335 nan 8.270 nan 0.000 0.436 34 L N 0.470 121.879 121.223 0.311 0.000 2.042 34 L HA -0.225 4.116 4.340 0.001 0.000 0.210 34 L C 2.301 179.273 176.870 0.170 0.000 1.076 34 L CA 1.703 56.621 54.840 0.130 0.000 0.749 34 L CB -0.765 41.302 42.059 0.014 0.000 0.893 34 L HN 0.117 nan 8.230 nan 0.000 0.432 35 Y N 0.191 120.565 120.300 0.124 0.000 2.200 35 Y HA -0.128 4.422 4.550 -0.000 0.000 0.290 35 Y C 2.343 178.288 175.900 0.075 0.000 1.137 35 Y CA 1.404 59.570 58.100 0.110 0.000 1.163 35 Y CB -0.852 37.729 38.460 0.202 0.000 0.988 35 Y HN 0.243 nan 8.280 nan 0.000 0.518 36 A N 0.229 123.022 122.820 -0.045 0.000 1.877 36 A HA -0.188 4.132 4.320 0.001 0.000 0.216 36 A C 1.972 179.503 177.584 -0.088 0.000 1.186 36 A CA 2.011 53.957 52.037 -0.151 0.000 0.620 36 A CB -0.943 18.039 19.000 -0.029 0.000 0.822 36 A HN 0.491 nan 8.150 nan 0.000 0.443 37 D N -0.006 120.402 120.400 0.014 0.000 2.149 37 D HA -0.118 4.522 4.640 0.001 0.000 0.198 37 D C 1.890 178.192 176.300 0.002 0.000 0.990 37 D CA 0.943 54.959 54.000 0.027 0.000 0.839 37 D CB -0.323 40.542 40.800 0.108 0.000 0.948 37 D HN 0.452 nan 8.370 nan 0.000 0.460 38 L N 0.542 121.776 121.223 0.018 0.000 2.083 38 L HA -0.135 4.205 4.340 0.001 0.000 0.209 38 L C 2.141 179.065 176.870 0.090 0.000 1.083 38 L CA 0.790 55.689 54.840 0.098 0.000 0.752 38 L CB -0.301 41.845 42.059 0.145 0.000 0.899 38 L HN 0.033 nan 8.230 nan 0.000 0.433 39 N N 0.000 118.652 118.700 -0.080 0.000 2.244 39 N HA -0.107 4.634 4.740 0.001 0.000 0.183 39 N C 1.925 177.390 175.510 -0.074 0.000 1.016 39 N CA 1.108 54.079 53.050 -0.131 0.000 0.866 39 N CB -0.024 38.279 38.487 -0.306 0.000 0.980 39 N HN 0.321 nan 8.380 nan 0.000 0.430 40 L N 0.253 121.435 121.223 -0.069 0.000 2.072 40 L HA -0.054 4.287 4.340 0.001 0.000 0.205 40 L C 2.361 179.204 176.870 -0.045 0.000 1.079 40 L CA 0.900 55.706 54.840 -0.057 0.000 0.752 40 L CB -0.254 41.774 42.059 -0.052 0.000 0.906 40 L HN 0.135 nan 8.230 nan 0.000 0.436 41 M N -1.443 118.129 119.600 -0.046 0.000 2.134 41 M HA -0.108 4.373 4.480 0.001 0.000 0.262 41 M C 2.294 178.534 176.300 -0.099 0.000 1.076 41 M CA 1.722 56.967 55.300 -0.093 0.000 1.143 41 M CB -0.397 32.107 32.600 -0.161 0.000 1.346 41 M HN 0.028 nan 8.290 nan 0.000 0.421 42 F N 0.760 120.673 119.950 -0.062 0.000 2.171 42 F HA -0.074 4.452 4.527 -0.002 0.000 0.300 42 F C 2.590 178.361 175.800 -0.047 0.000 1.090 42 F CA 1.623 59.579 58.000 -0.073 0.000 1.293 42 F CB -1.265 37.654 39.000 -0.135 0.000 1.013 42 F HN 0.185 nan 8.300 nan 0.000 0.486 43 G N -0.515 108.336 108.800 0.084 0.000 2.442 43 G HA2 -0.223 3.737 3.960 0.001 0.000 0.219 43 G HA3 -0.223 3.737 3.960 0.001 0.000 0.219 43 G C 1.885 176.774 174.900 -0.019 0.000 1.141 43 G CA 0.756 45.860 45.100 0.007 0.000 0.763 43 G HN 0.457 nan 8.290 nan 0.000 0.554 44 A N -0.376 122.416 122.820 -0.047 0.000 2.076 44 A HA -0.076 4.244 4.320 0.001 0.000 0.220 44 A C 1.796 179.217 177.584 -0.272 0.000 1.160 44 A CA 1.275 53.221 52.037 -0.150 0.000 0.653 44 A CB -0.412 18.481 19.000 -0.178 0.000 0.801 44 A HN 0.519 nan 8.150 nan 0.000 0.455 45 H N -1.252 117.795 119.070 -0.037 0.000 2.528 45 H HA 0.194 4.752 4.556 0.003 0.000 0.282 45 H C -0.361 174.971 175.328 0.007 0.000 1.097 45 H CA 0.270 56.306 56.048 -0.020 0.000 1.121 45 H CB 0.182 29.922 29.762 -0.036 0.000 1.590 45 H HN 0.556 nan 8.280 nan 0.000 0.553 46 K N -0.060 120.383 120.400 0.072 0.000 3.251 46 K HA -0.116 4.205 4.320 0.001 0.000 0.282 46 K C 0.628 177.258 176.600 0.050 0.000 1.201 46 K CA 0.502 56.816 56.287 0.045 0.000 0.827 46 K CB -1.416 31.108 32.500 0.040 0.000 1.286 46 K HN 0.425 nan 8.250 nan 0.000 0.503 47 G N 0.165 109.006 108.800 0.068 0.000 2.601 47 G HA2 0.776 4.737 3.960 0.001 0.000 0.317 47 G HA3 0.776 4.737 3.960 0.001 0.000 0.317 47 G C -1.218 173.637 174.900 -0.075 0.000 1.246 47 G CA -0.664 44.446 45.100 0.016 0.000 1.012 47 G HN 0.056 nan 8.290 nan 0.000 0.494 48 L N -0.736 120.366 121.223 -0.202 0.000 2.472 48 L HA 0.729 5.069 4.340 0.001 0.000 0.260 48 L C -1.065 175.457 176.870 -0.581 0.000 0.963 48 L CA -0.778 53.844 54.840 -0.363 0.000 0.829 48 L CB 2.269 44.106 42.059 -0.371 0.000 1.348 48 L HN 0.404 nan 8.230 nan 0.000 0.408 49 V N 3.770 123.286 119.914 -0.664 0.000 2.709 49 V HA 0.572 4.693 4.120 0.001 0.000 0.308 49 V C -0.984 174.740 176.094 -0.617 0.000 1.062 49 V CA -0.499 61.460 62.300 -0.568 0.000 0.901 49 V CB 1.774 33.454 31.823 -0.238 0.000 1.003 49 V HN 0.534 nan 8.190 nan 0.000 0.425 50 F N 3.067 122.860 119.950 -0.262 0.000 2.469 50 F HA 0.442 4.968 4.527 -0.001 0.000 0.332 50 F C 1.018 176.519 175.800 -0.498 0.000 1.103 50 F CA -0.998 56.728 58.000 -0.458 0.000 0.979 50 F CB 1.211 39.478 39.000 -1.221 0.000 1.137 50 F HN 0.701 nan 8.300 nan 0.000 0.463 51 Y N 0.010 119.961 120.300 -0.581 0.000 2.224 51 Y HA -0.036 4.514 4.550 0.001 0.000 0.289 51 Y C 1.474 176.949 175.900 -0.709 0.000 1.146 51 Y CA 0.852 58.274 58.100 -1.129 0.000 1.182 51 Y CB -1.369 36.024 38.460 -1.778 0.000 0.983 51 Y HN 0.724 nan 8.280 nan 0.000 0.524 52 T N -0.016 114.192 114.554 -0.577 0.000 13.880 52 T HA -0.388 3.962 4.350 0.001 0.000 0.419 52 T C 0.935 175.578 174.700 -0.095 0.000 1.441 52 T CA 2.293 64.271 62.100 -0.203 0.000 2.341 52 T CB -0.981 67.849 68.868 -0.064 0.000 2.774 52 T HN 0.581 nan 8.240 nan 0.000 0.406 53 R N 1.022 121.498 120.500 -0.041 0.000 2.472 53 R HA 0.522 4.862 4.340 0.001 0.000 0.279 53 R C 0.728 177.157 176.300 0.216 0.000 0.953 53 R CA 0.377 56.538 56.100 0.101 0.000 1.088 53 R CB 0.242 30.610 30.300 0.113 0.000 1.197 53 R HN 0.541 nan 8.270 nan 0.000 0.536 54 F N 0.614 120.604 119.950 0.065 0.000 2.563 54 F HA -0.423 4.105 4.527 0.002 0.000 0.667 54 F C 1.730 177.472 175.800 -0.097 0.000 0.490 54 F CA 1.992 59.990 58.000 -0.003 0.000 0.776 54 F CB -1.239 37.777 39.000 0.026 0.000 1.646 54 F HN 0.234 nan 8.300 nan 0.000 0.262 55 D N 0.271 120.732 120.400 0.102 0.000 2.317 55 D HA -0.011 4.630 4.640 0.001 0.000 0.211 55 D C 0.138 176.387 176.300 -0.085 0.000 0.966 55 D CA 1.081 55.021 54.000 -0.100 0.000 0.876 55 D CB -0.260 40.580 40.800 0.066 0.000 0.927 55 D HN 0.473 nan 8.370 nan 0.000 0.519 56 N N -0.039 118.646 118.700 -0.025 0.000 2.295 56 N HA 0.418 5.159 4.740 0.001 0.000 0.293 56 N C -1.313 174.167 175.510 -0.050 0.000 1.040 56 N CA -0.506 52.524 53.050 -0.034 0.000 0.840 56 N CB 2.358 40.845 38.487 -0.001 0.000 1.468 56 N HN -0.052 nan 8.380 nan 0.000 0.478 57 L N 1.953 123.138 121.223 -0.063 0.000 2.388 57 L HA 0.641 4.981 4.340 0.001 0.000 0.264 57 L C -0.416 176.404 176.870 -0.083 0.000 0.998 57 L CA -0.513 54.274 54.840 -0.088 0.000 0.817 57 L CB 2.252 44.262 42.059 -0.082 0.000 1.338 57 L HN 0.407 nan 8.230 nan 0.000 0.414 58 I N 1.621 122.130 120.570 -0.102 0.000 2.406 58 I HA 0.786 4.956 4.170 0.001 0.000 0.290 58 I C -0.305 175.728 176.117 -0.141 0.000 0.999 58 I CA -0.540 60.713 61.300 -0.079 0.000 1.124 58 I CB 1.883 39.897 38.000 0.023 0.000 1.289 58 I HN 0.709 nan 8.210 nan 0.000 0.441 59 A N 7.147 129.850 122.820 -0.194 0.000 2.374 59 A HA 0.804 5.125 4.320 0.001 0.000 0.317 59 A C -0.723 176.747 177.584 -0.190 0.000 1.094 59 A CA -0.573 51.272 52.037 -0.319 0.000 0.765 59 A CB 1.099 19.715 19.000 -0.640 0.000 1.268 59 A HN 0.661 nan 8.150 nan 0.000 0.438 60 I N 2.084 122.563 120.570 -0.153 0.000 2.325 60 I HA 0.308 4.479 4.170 0.001 0.000 0.291 60 I C 0.882 176.948 176.117 -0.085 0.000 1.019 60 I CA 0.055 61.319 61.300 -0.060 0.000 1.302 60 I CB 1.558 39.571 38.000 0.022 0.000 1.401 60 I HN 0.787 nan 8.210 nan 0.000 0.485 61 T N 0.318 114.854 114.554 -0.030 0.000 3.275 61 T HA 0.179 4.530 4.350 0.001 0.000 0.298 61 T C 0.488 175.236 174.700 0.080 0.000 0.988 61 T CA -0.574 61.545 62.100 0.031 0.000 0.936 61 T CB -0.507 68.424 68.868 0.105 0.000 1.159 61 T HN 0.465 nan 8.240 nan 0.000 0.519 62 N N 2.123 120.851 118.700 0.047 0.000 2.223 62 N HA 0.156 4.896 4.740 0.001 0.000 0.271 62 N C 1.362 176.912 175.510 0.068 0.000 1.315 62 N CA 1.822 54.902 53.050 0.050 0.000 0.835 62 N CB 0.149 38.659 38.487 0.038 0.000 1.066 62 N HN 0.776 nan 8.380 nan 0.000 0.486 63 G N 2.394 111.236 108.800 0.070 0.000 2.195 63 G HA2 -0.274 3.687 3.960 0.001 0.000 0.246 63 G HA3 -0.274 3.687 3.960 0.001 0.000 0.246 63 G C 0.119 175.068 174.900 0.083 0.000 0.984 63 G CA -0.271 44.873 45.100 0.073 0.000 0.633 63 G HN 0.591 nan 8.290 nan 0.000 0.525 64 I N 2.772 123.408 120.570 0.110 0.000 2.312 64 I HA 0.383 4.554 4.170 0.001 0.000 0.290 64 I C 0.339 176.564 176.117 0.181 0.000 1.008 64 I CA -0.903 60.460 61.300 0.105 0.000 1.226 64 I CB 1.110 39.174 38.000 0.108 0.000 1.371 64 I HN 0.293 nan 8.210 nan 0.000 0.468 65 D N 5.464 125.924 120.400 0.100 0.000 2.478 65 D HA 0.078 4.719 4.640 0.001 0.000 0.269 65 D C 0.778 177.170 176.300 0.152 0.000 1.232 65 D CA -0.591 53.464 54.000 0.093 0.000 1.059 65 D CB 0.896 41.716 40.800 0.033 0.000 1.104 65 D HN 0.261 nan 8.370 nan 0.000 0.566 66 L N -0.353 120.901 121.223 0.052 0.000 2.072 66 L HA 0.053 4.394 4.340 0.001 0.000 0.205 66 L C 2.125 179.024 176.870 0.048 0.000 1.079 66 L CA 1.114 55.966 54.840 0.020 0.000 0.752 66 L CB -0.843 41.198 42.059 -0.030 0.000 0.906 66 L HN 0.598 nan 8.230 nan 0.000 0.436 67 I N -1.028 119.551 120.570 0.016 0.000 2.361 67 I HA -0.251 3.919 4.170 0.001 0.000 0.251 67 I C 2.156 178.251 176.117 -0.038 0.000 1.133 67 I CA 1.647 62.943 61.300 -0.007 0.000 1.413 67 I CB -0.468 37.523 38.000 -0.014 0.000 1.073 67 I HN 0.258 nan 8.210 nan 0.000 0.424 68 T N -0.739 113.771 114.554 -0.074 0.000 2.777 68 T HA -0.201 4.150 4.350 0.001 0.000 0.266 68 T C 1.768 176.329 174.700 -0.232 0.000 1.040 68 T CA 1.884 63.850 62.100 -0.223 0.000 1.141 68 T CB -0.497 68.110 68.868 -0.436 0.000 0.868 68 T HN 0.442 nan 8.240 nan 0.000 0.444 69 H N 0.857 119.830 119.070 -0.161 0.000 2.353 69 H HA -0.006 4.555 4.556 0.009 0.000 0.298 69 H C 2.380 177.647 175.328 -0.102 0.000 1.103 69 H CA 1.638 57.626 56.048 -0.100 0.000 1.293 69 H CB -0.023 29.746 29.762 0.013 0.000 1.372 69 H HN 0.233 nan 8.280 nan 0.000 0.501 70 K N 0.600 121.026 120.400 0.045 0.000 2.097 70 K HA -0.111 4.209 4.320 0.001 0.000 0.206 70 K C 2.072 178.647 176.600 -0.041 0.000 1.049 70 K CA 1.172 57.459 56.287 -0.001 0.000 0.933 70 K CB 0.123 32.620 32.500 -0.005 0.000 0.717 70 K HN 0.219 nan 8.250 nan 0.000 0.442 71 R N 0.089 120.545 120.500 -0.073 0.000 2.115 71 R HA -0.010 4.330 4.340 0.001 0.000 0.226 71 R C 2.281 178.512 176.300 -0.114 0.000 1.100 71 R CA 1.084 57.134 56.100 -0.083 0.000 0.980 71 R CB -0.188 30.062 30.300 -0.084 0.000 0.875 71 R HN 0.236 nan 8.270 nan 0.000 0.445 72 I N 0.812 121.267 120.570 -0.192 0.000 2.252 72 I HA -0.292 3.879 4.170 0.001 0.000 0.245 72 I C 2.783 178.825 176.117 -0.127 0.000 1.102 72 I CA 1.261 62.419 61.300 -0.237 0.000 1.385 72 I CB -0.225 37.459 38.000 -0.528 0.000 1.064 72 I HN 0.238 nan 8.210 nan 0.000 0.414 73 Q N 0.950 120.702 119.800 -0.079 0.000 2.084 73 Q HA -0.289 4.052 4.340 0.001 0.000 0.202 73 Q C 2.141 178.128 176.000 -0.022 0.000 0.978 73 Q CA 1.878 57.664 55.803 -0.029 0.000 0.844 73 Q CB -0.041 28.694 28.738 -0.005 0.000 0.898 73 Q HN 0.484 nan 8.270 nan 0.000 0.426 74 E N -0.464 119.719 120.200 -0.028 0.000 2.051 74 E HA -0.210 4.141 4.350 0.001 0.000 0.192 74 E C 1.976 178.569 176.600 -0.012 0.000 0.991 74 E CA 1.322 57.711 56.400 -0.018 0.000 0.799 74 E CB -0.205 29.481 29.700 -0.024 0.000 0.748 74 E HN 0.284 nan 8.360 nan 0.000 0.449 75 S N -0.107 115.580 115.700 -0.022 0.000 2.370 75 S HA -0.154 4.317 4.470 0.001 0.000 0.226 75 S C 1.945 176.571 174.600 0.044 0.000 1.033 75 S CA 1.256 59.454 58.200 -0.003 0.000 1.011 75 S CB -0.291 62.896 63.200 -0.022 0.000 0.852 75 S HN 0.329 nan 8.310 nan 0.000 0.457 76 I N 1.077 121.670 120.570 0.039 0.000 2.252 76 I HA -0.135 4.036 4.170 0.001 0.000 0.245 76 I C 2.747 178.926 176.117 0.102 0.000 1.102 76 I CA 1.417 62.768 61.300 0.085 0.000 1.385 76 I CB -0.373 37.593 38.000 -0.057 0.000 1.064 76 I HN 0.301 nan 8.210 nan 0.000 0.414 77 R N 1.218 121.742 120.500 0.039 0.000 2.091 77 R HA -0.190 4.151 4.340 0.001 0.000 0.238 77 R C 1.937 178.245 176.300 0.013 0.000 1.136 77 R CA 1.802 57.915 56.100 0.023 0.000 0.959 77 R CB -0.197 30.111 30.300 0.013 0.000 0.856 77 R HN 0.332 nan 8.270 nan 0.000 0.437 78 N N 0.300 119.008 118.700 0.013 0.000 2.453 78 N HA -0.101 4.640 4.740 0.001 0.000 0.183 78 N C 0.831 176.325 175.510 -0.026 0.000 1.041 78 N CA 1.045 54.092 53.050 -0.006 0.000 0.900 78 N CB 0.113 38.594 38.487 -0.009 0.000 0.961 78 N HN 0.366 nan 8.380 nan 0.000 0.443 79 R N -1.853 118.638 120.500 -0.015 0.000 2.521 79 R HA 0.207 4.547 4.340 0.001 0.000 0.289 79 R C -0.399 175.686 176.300 -0.359 0.000 0.936 79 R CA -0.064 55.953 56.100 -0.138 0.000 1.089 79 R CB 0.792 31.016 30.300 -0.125 0.000 1.348 79 R HN 0.093 nan 8.270 nan 0.000 0.536 80 Y N 0.321 120.462 120.300 -0.265 0.000 2.562 80 Y HA 0.318 4.869 4.550 0.002 0.000 0.343 80 Y C -1.643 173.949 175.900 -0.513 0.000 1.025 80 Y CA -2.539 55.256 58.100 -0.507 0.000 1.082 80 Y CB 1.421 39.369 38.460 -0.854 0.000 1.264 80 Y HN -0.162 nan 8.280 nan 0.000 0.478 81 P HA 0.026 nan 4.420 nan 0.000 0.253 81 P C -1.080 176.005 177.300 -0.357 0.000 1.281 81 P CA 0.794 63.724 63.100 -0.284 0.000 0.792 81 P CB -0.297 31.372 31.700 -0.051 0.000 1.193 82 F N -2.766 117.064 119.950 -0.200 0.000 2.754 82 F HA 0.742 5.269 4.527 0.000 0.000 0.320 82 F C -0.242 175.491 175.800 -0.112 0.000 1.156 82 F CA -1.477 56.385 58.000 -0.230 0.000 0.950 82 F CB 0.217 38.989 39.000 -0.379 0.000 1.388 82 F HN -0.301 nan 8.300 nan 0.000 0.485 83 T N -0.610 114.089 114.554 0.241 0.000 2.940 83 T HA 0.841 5.192 4.350 0.001 0.000 0.288 83 T C -0.752 174.003 174.700 0.092 0.000 1.045 83 T CA -0.398 61.783 62.100 0.135 0.000 1.018 83 T CB 1.592 70.498 68.868 0.062 0.000 1.151 83 T HN 1.553 nan 8.240 nan 0.000 0.529 84 V N -1.749 118.185 119.914 0.032 0.000 2.876 84 V HA 0.853 4.973 4.120 0.001 0.000 0.312 84 V C -0.477 175.604 176.094 -0.021 0.000 1.085 84 V CA -0.872 61.416 62.300 -0.021 0.000 0.945 84 V CB 1.727 33.532 31.823 -0.030 0.000 1.017 84 V HN 1.030 nan 8.190 nan 0.000 0.428 85 S N 4.291 119.969 115.700 -0.037 0.000 2.549 85 S HA 0.861 5.332 4.470 0.001 0.000 0.297 85 S C -0.454 174.125 174.600 -0.033 0.000 1.115 85 S CA -0.712 57.458 58.200 -0.050 0.000 1.059 85 S CB 1.306 64.464 63.200 -0.070 0.000 1.046 85 S HN 0.807 nan 8.310 nan 0.000 0.506 86 M N 2.382 121.962 119.600 -0.033 0.000 2.326 86 M HA 0.511 4.991 4.480 0.001 0.000 0.292 86 M C -1.540 174.729 176.300 -0.050 0.000 1.081 86 M CA -0.716 54.585 55.300 0.001 0.000 0.919 86 M CB 2.104 34.770 32.600 0.111 0.000 1.634 86 M HN 0.244 nan 8.290 nan 0.000 0.451 87 V N 4.041 123.924 119.914 -0.052 0.000 2.604 87 V HA 0.600 4.721 4.120 0.001 0.000 0.305 87 V C -0.478 175.571 176.094 -0.076 0.000 1.043 87 V CA -0.640 61.617 62.300 -0.071 0.000 0.888 87 V CB 2.428 34.225 31.823 -0.043 0.000 0.995 87 V HN 0.735 nan 8.190 nan 0.000 0.429 88 I N 3.520 124.024 120.570 -0.111 0.000 2.412 88 I HA 0.858 5.029 4.170 0.001 0.000 0.296 88 I C 0.198 176.272 176.117 -0.072 0.000 0.987 88 I CA -0.398 60.832 61.300 -0.116 0.000 1.180 88 I CB 1.783 39.657 38.000 -0.211 0.000 1.340 88 I HN 0.715 nan 8.210 nan 0.000 0.455 89 A N 3.924 126.711 122.820 -0.055 0.000 2.549 89 A HA 0.824 5.144 4.320 0.001 0.000 0.297 89 A C -0.881 176.682 177.584 -0.035 0.000 1.061 89 A CA -0.505 51.508 52.037 -0.041 0.000 0.690 89 A CB 1.762 20.738 19.000 -0.040 0.000 1.287 89 A HN 0.594 nan 8.150 nan 0.000 0.402 90 S N -0.401 115.282 115.700 -0.028 0.000 2.621 90 S HA 0.965 5.435 4.470 0.001 0.000 0.302 90 S C -0.039 174.547 174.600 -0.024 0.000 1.093 90 S CA 0.097 58.282 58.200 -0.025 0.000 1.017 90 S CB 1.725 64.915 63.200 -0.018 0.000 1.077 90 S HN 2.103 nan 8.310 nan 0.000 0.517 91 A N 0.715 123.519 122.820 -0.026 0.000 2.515 91 A HA 0.551 4.872 4.320 0.001 0.000 0.292 91 A C 0.197 177.766 177.584 -0.025 0.000 1.065 91 A CA -0.588 51.438 52.037 -0.018 0.000 0.641 91 A CB 0.211 19.202 19.000 -0.014 0.000 1.306 91 A HN 0.598 nan 8.150 nan 0.000 0.441 92 E N 0.039 120.234 120.200 -0.008 0.000 2.106 92 E HA -0.035 4.316 4.350 0.001 0.000 0.192 92 E C 0.889 177.479 176.600 -0.017 0.000 0.984 92 E CA 1.939 58.334 56.400 -0.008 0.000 0.806 92 E CB -0.137 29.576 29.700 0.021 0.000 0.750 92 E HN 0.850 nan 8.360 nan 0.000 0.458 93 T N -2.053 112.506 114.554 0.009 0.000 2.912 93 T HA 0.315 4.666 4.350 0.001 0.000 0.288 93 T C -2.357 172.364 174.700 0.035 0.000 1.030 93 T CA -2.317 59.801 62.100 0.030 0.000 1.020 93 T CB 2.433 71.343 68.868 0.070 0.000 1.056 93 T HN -0.345 nan 8.240 nan 0.000 0.480 94 P HA -0.136 nan 4.420 nan 0.000 0.215 94 P C 1.087 178.429 177.300 0.070 0.000 1.157 94 P CA 1.031 64.165 63.100 0.056 0.000 0.874 94 P CB -0.180 31.567 31.700 0.080 0.000 0.790 95 Y N 0.995 121.292 120.300 -0.006 0.000 2.145 95 Y HA -0.218 4.334 4.550 0.004 0.000 0.286 95 Y C 2.546 178.441 175.900 -0.009 0.000 1.145 95 Y CA 1.964 60.056 58.100 -0.012 0.000 1.148 95 Y CB -0.644 37.802 38.460 -0.024 0.000 0.981 95 Y HN -0.016 nan 8.280 nan 0.000 0.507 96 E N -0.112 120.110 120.200 0.036 0.000 2.077 96 E HA -0.211 4.139 4.350 0.001 0.000 0.193 96 E C 2.272 178.808 176.600 -0.105 0.000 0.989 96 E CA 1.087 57.461 56.400 -0.043 0.000 0.800 96 E CB -0.336 29.388 29.700 0.040 0.000 0.746 96 E HN 0.541 nan 8.360 nan 0.000 0.452 97 A N 1.137 123.916 122.820 -0.068 0.000 1.883 97 A HA -0.291 4.029 4.320 0.001 0.000 0.217 97 A C 2.146 179.675 177.584 -0.091 0.000 1.186 97 A CA 2.126 54.125 52.037 -0.062 0.000 0.624 97 A CB -0.779 18.199 19.000 -0.037 0.000 0.822 97 A HN 0.475 nan 8.150 nan 0.000 0.444 98 Q N 0.112 119.839 119.800 -0.121 0.000 2.230 98 Q HA -0.057 4.283 4.340 0.001 0.000 0.202 98 Q C 1.774 177.666 176.000 -0.179 0.000 0.963 98 Q CA 1.892 57.620 55.803 -0.125 0.000 0.866 98 Q CB -0.416 28.266 28.738 -0.094 0.000 0.931 98 Q HN 0.672 nan 8.270 nan 0.000 0.452 99 K N 0.781 121.004 120.400 -0.295 0.000 2.002 99 K HA -0.100 4.220 4.320 0.001 0.000 0.209 99 K C 1.970 178.487 176.600 -0.139 0.000 1.048 99 K CA 1.453 57.574 56.287 -0.277 0.000 0.930 99 K CB -0.237 32.028 32.500 -0.392 0.000 0.714 99 K HN 0.326 nan 8.250 nan 0.000 0.438 100 L N 0.552 121.709 121.223 -0.109 0.000 2.079 100 L HA -0.204 4.136 4.340 0.001 0.000 0.210 100 L C 2.640 179.483 176.870 -0.045 0.000 1.081 100 L CA 1.330 56.134 54.840 -0.060 0.000 0.752 100 L CB -0.524 41.507 42.059 -0.047 0.000 0.896 100 L HN 0.354 nan 8.230 nan 0.000 0.433 101 A N -0.435 122.352 122.820 -0.055 0.000 1.873 101 A HA -0.169 4.151 4.320 0.001 0.000 0.215 101 A C 2.365 179.933 177.584 -0.028 0.000 1.186 101 A CA 2.128 54.141 52.037 -0.039 0.000 0.616 101 A CB -0.905 18.066 19.000 -0.048 0.000 0.823 101 A HN 0.383 nan 8.150 nan 0.000 0.442 102 T N 0.312 114.841 114.554 -0.042 0.000 2.684 102 T HA -0.179 4.171 4.350 0.001 0.000 0.267 102 T C 1.733 176.429 174.700 -0.006 0.000 1.036 102 T CA 1.712 63.796 62.100 -0.026 0.000 1.148 102 T CB -0.379 68.464 68.868 -0.041 0.000 0.863 102 T HN 0.641 nan 8.240 nan 0.000 0.436 103 E N 0.626 120.817 120.200 -0.015 0.000 2.070 103 E HA -0.145 4.206 4.350 0.001 0.000 0.197 103 E C 2.489 179.103 176.600 0.023 0.000 1.004 103 E CA 1.584 57.983 56.400 -0.002 0.000 0.805 103 E CB -0.342 29.349 29.700 -0.014 0.000 0.744 103 E HN 0.408 nan 8.360 nan 0.000 0.451 104 T N 1.538 116.113 114.554 0.036 0.000 2.746 104 T HA -0.152 4.198 4.350 0.001 0.000 0.267 104 T C 1.828 176.637 174.700 0.182 0.000 1.039 104 T CA 0.875 63.029 62.100 0.090 0.000 1.142 104 T CB -0.245 68.678 68.868 0.092 0.000 0.866 104 T HN 0.038 nan 8.240 nan 0.000 0.444 105 L N 1.242 122.535 121.223 0.116 0.000 2.042 105 L HA -0.115 4.225 4.340 0.001 0.000 0.210 105 L C 2.413 179.371 176.870 0.147 0.000 1.076 105 L CA 1.808 56.719 54.840 0.118 0.000 0.749 105 L CB -0.701 41.379 42.059 0.035 0.000 0.893 105 L HN 0.251 nan 8.230 nan 0.000 0.432 106 Q N -0.723 119.129 119.800 0.087 0.000 2.170 106 Q HA -0.226 4.115 4.340 0.001 0.000 0.203 106 Q C 2.105 178.142 176.000 0.061 0.000 0.976 106 Q CA 1.716 57.557 55.803 0.064 0.000 0.858 106 Q CB -0.144 28.614 28.738 0.033 0.000 0.907 106 Q HN 0.615 nan 8.270 nan 0.000 0.433 107 E N -0.368 119.860 120.200 0.048 0.000 2.160 107 E HA -0.208 4.142 4.350 0.001 0.000 0.195 107 E C 1.278 177.844 176.600 -0.057 0.000 0.991 107 E CA 1.020 57.401 56.400 -0.032 0.000 0.810 107 E CB 0.002 29.636 29.700 -0.110 0.000 0.742 107 E HN 0.435 nan 8.360 nan 0.000 0.466 108 Y N -0.546 119.753 120.300 -0.001 0.000 2.457 108 Y HA 0.086 4.632 4.550 -0.008 0.000 0.292 108 Y C 1.152 177.056 175.900 0.006 0.000 1.125 108 Y CA 0.780 58.881 58.100 0.002 0.000 1.254 108 Y CB 0.906 39.367 38.460 0.001 0.000 1.012 108 Y HN 0.052 nan 8.280 nan 0.000 0.555 109 G N -1.143 107.744 108.800 0.145 0.000 2.369 109 G HA2 0.067 4.028 3.960 0.001 0.000 0.307 109 G HA3 0.067 4.028 3.960 0.001 0.000 0.307 109 G C -1.341 173.603 174.900 0.074 0.000 1.327 109 G CA -0.604 44.551 45.100 0.091 0.000 0.963 109 G HN -0.024 nan 8.290 nan 0.000 0.590 110 S N -0.586 115.148 115.700 0.057 0.000 2.585 110 S HA 0.518 4.988 4.470 0.001 0.000 0.273 110 S C 1.884 176.514 174.600 0.050 0.000 1.339 110 S CA 0.925 59.154 58.200 0.049 0.000 1.028 110 S CB 0.975 64.201 63.200 0.044 0.000 0.906 110 S HN 2.073 nan 8.310 nan 0.000 0.528 111 A N 3.315 126.163 122.820 0.047 0.000 2.076 111 A HA -0.047 4.273 4.320 0.001 0.000 0.220 111 A C 1.316 178.935 177.584 0.058 0.000 1.160 111 A CA 1.224 53.290 52.037 0.048 0.000 0.653 111 A CB -0.280 18.749 19.000 0.048 0.000 0.801 111 A HN 0.874 nan 8.150 nan 0.000 0.455 112 Q N -0.276 119.558 119.800 0.057 0.000 2.462 112 Q HA 0.158 4.499 4.340 0.001 0.000 0.395 112 Q C -1.370 174.664 176.000 0.058 0.000 0.911 112 Q CA -0.296 55.545 55.803 0.063 0.000 1.112 112 Q CB 0.585 29.358 28.738 0.059 0.000 1.350 112 Q HN 0.398 nan 8.270 nan 0.000 0.407 113 D N 1.563 121.998 120.400 0.058 0.000 2.453 113 D HA -0.000 4.640 4.640 0.001 0.000 0.238 113 D C 0.956 177.292 176.300 0.060 0.000 1.088 113 D CA -0.231 53.802 54.000 0.055 0.000 0.854 113 D CB 1.096 41.928 40.800 0.054 0.000 1.076 113 D HN 0.358 nan 8.370 nan 0.000 0.533 114 E N 2.819 123.057 120.200 0.062 0.000 2.333 114 E HA -0.175 4.175 4.350 0.001 0.000 0.198 114 E C -0.043 176.593 176.600 0.060 0.000 1.007 114 E CA 0.809 57.249 56.400 0.068 0.000 0.845 114 E CB -0.156 29.588 29.700 0.072 0.000 0.766 114 E HN 0.435 nan 8.360 nan 0.000 0.507 115 N N 0.391 119.123 118.700 0.054 0.000 2.398 115 N HA 0.013 4.754 4.740 0.001 0.000 0.188 115 N C 0.397 175.940 175.510 0.055 0.000 1.122 115 N CA -0.172 52.909 53.050 0.051 0.000 0.866 115 N CB 0.272 38.788 38.487 0.048 0.000 0.970 115 N HN -0.039 nan 8.380 nan 0.000 0.462 116 R N 1.899 122.432 120.500 0.056 0.000 3.070 116 R HA 0.187 4.527 4.340 0.001 0.000 0.252 116 R C -1.001 175.319 176.300 0.033 0.000 1.370 116 R CA -0.111 56.023 56.100 0.055 0.000 1.482 116 R CB -0.075 30.265 30.300 0.068 0.000 1.220 116 R HN 0.025 nan 8.270 nan 0.000 0.622 117 K N 1.779 122.195 120.400 0.026 0.000 2.206 117 K HA 0.151 4.472 4.320 0.001 0.000 0.264 117 K C -0.401 176.193 176.600 -0.011 0.000 0.967 117 K CA -0.509 55.788 56.287 0.016 0.000 0.844 117 K CB 1.435 33.952 32.500 0.028 0.000 1.099 117 K HN 0.413 nan 8.250 nan 0.000 0.441 118 E N 0.124 120.310 120.200 -0.024 0.000 2.271 118 E HA -0.178 4.172 4.350 0.001 0.000 0.223 118 E C -0.558 175.986 176.600 -0.094 0.000 1.223 118 E CA -0.013 56.362 56.400 -0.042 0.000 0.704 118 E CB -1.458 28.230 29.700 -0.021 0.000 1.194 118 E HN 0.237 nan 8.360 nan 0.000 0.375 119 V N 0.999 120.821 119.914 -0.155 0.000 2.763 119 V HA 0.157 4.277 4.120 0.001 0.000 0.306 119 V C 0.388 176.342 176.094 -0.233 0.000 1.059 119 V CA 0.385 62.496 62.300 -0.316 0.000 1.138 119 V CB 0.955 32.488 31.823 -0.483 0.000 0.940 119 V HN 0.335 nan 8.190 nan 0.000 0.489 120 L N 4.806 125.879 121.223 -0.249 0.000 2.555 120 L HA 0.693 5.034 4.340 0.001 0.000 0.264 120 L C -1.157 175.625 176.870 -0.147 0.000 0.972 120 L CA 0.237 54.987 54.840 -0.150 0.000 0.876 120 L CB 1.514 43.526 42.059 -0.078 0.000 1.216 120 L HN 0.746 nan 8.230 nan 0.000 0.415 121 D N 2.298 122.616 120.400 -0.137 0.000 2.583 121 D HA 0.596 5.237 4.640 0.001 0.000 0.248 121 D C -1.541 174.718 176.300 -0.067 0.000 1.209 121 D CA -0.117 53.840 54.000 -0.070 0.000 0.848 121 D CB 3.176 43.974 40.800 -0.002 0.000 1.431 121 D HN 0.165 nan 8.370 nan 0.000 0.436 122 V N 2.119 122.011 119.914 -0.037 0.000 2.384 122 V HA 0.533 4.654 4.120 0.001 0.000 0.287 122 V C 1.325 177.415 176.094 -0.008 0.000 1.020 122 V CA -0.244 62.030 62.300 -0.044 0.000 0.850 122 V CB 1.021 32.814 31.823 -0.049 0.000 0.987 122 V HN 0.765 nan 8.190 nan 0.000 0.436 123 A N 4.575 127.389 122.820 -0.010 0.000 1.902 123 A HA -0.100 4.220 4.320 0.001 0.000 0.217 123 A C 1.647 179.230 177.584 -0.002 0.000 1.181 123 A CA 2.216 54.255 52.037 0.003 0.000 0.623 123 A CB -0.266 18.730 19.000 -0.007 0.000 0.818 123 A HN 0.910 nan 8.150 nan 0.000 0.443 124 N N -1.227 117.466 118.700 -0.011 0.000 3.411 124 N HA 0.151 4.891 4.740 0.001 0.000 0.236 124 N C 0.108 175.612 175.510 -0.010 0.000 1.053 124 N CA 0.704 53.749 53.050 -0.009 0.000 1.133 124 N CB 0.169 38.651 38.487 -0.009 0.000 1.460 124 N HN 0.623 nan 8.380 nan 0.000 0.724 125 E N 0.023 120.215 120.200 -0.014 0.000 2.407 125 E HA 0.427 4.778 4.350 0.001 0.000 0.279 125 E C -1.424 175.167 176.600 -0.016 0.000 1.012 125 E CA -0.864 55.529 56.400 -0.012 0.000 0.800 125 E CB 1.403 31.100 29.700 -0.004 0.000 1.276 125 E HN 0.080 nan 8.360 nan 0.000 0.452 126 L N 1.627 122.842 121.223 -0.014 0.000 2.350 126 L HA 0.349 4.689 4.340 0.001 0.000 0.275 126 L C 0.036 176.908 176.870 0.005 0.000 1.099 126 L CA -1.305 53.530 54.840 -0.009 0.000 0.808 126 L CB 1.362 43.418 42.059 -0.006 0.000 1.149 126 L HN 0.437 nan 8.230 nan 0.000 0.442 127 V N 3.954 123.874 119.914 0.010 0.000 2.485 127 V HA -0.036 4.084 4.120 0.001 0.000 0.287 127 V C 1.036 177.147 176.094 0.027 0.000 1.022 127 V CA 0.152 62.462 62.300 0.017 0.000 1.067 127 V CB 1.250 33.082 31.823 0.015 0.000 0.967 127 V HN 0.738 nan 8.190 nan 0.000 0.479 128 V N 0.816 120.747 119.914 0.029 0.000 3.212 128 V HA 0.368 4.488 4.120 0.001 0.000 0.244 128 V C 0.574 176.693 176.094 0.042 0.000 1.151 128 V CA 0.495 62.815 62.300 0.033 0.000 1.119 128 V CB 0.230 32.069 31.823 0.026 0.000 0.838 128 V HN 0.732 nan 8.190 nan 0.000 0.470 129 D N 0.728 121.157 120.400 0.049 0.000 2.443 129 D HA 0.636 5.277 4.640 0.001 0.000 0.281 129 D C 0.132 176.489 176.300 0.094 0.000 1.210 129 D CA 0.517 54.556 54.000 0.064 0.000 0.875 129 D CB 0.824 41.657 40.800 0.055 0.000 1.125 129 D HN 0.572 nan 8.370 nan 0.000 0.503 130 G N 0.552 109.417 108.800 0.107 0.000 3.015 130 G HA2 0.685 4.646 3.960 0.001 0.000 0.281 130 G HA3 0.685 4.646 3.960 0.001 0.000 0.281 130 G C -1.452 173.585 174.900 0.229 0.000 1.386 130 G CA -0.834 44.350 45.100 0.140 0.000 0.959 130 G HN 0.241 nan 8.290 nan 0.000 0.522 131 Y N -2.814 117.507 120.300 0.034 0.000 2.655 131 Y HA 0.762 5.313 4.550 0.002 0.000 0.336 131 Y C -1.276 174.651 175.900 0.045 0.000 1.154 131 Y CA -1.522 56.600 58.100 0.037 0.000 1.055 131 Y CB 1.595 40.076 38.460 0.035 0.000 1.295 131 Y HN 0.449 nan 8.280 nan 0.000 0.465 132 V N 2.323 122.295 119.914 0.097 0.000 2.540 132 V HA 0.409 4.529 4.120 0.001 0.000 0.302 132 V C -0.875 175.312 176.094 0.156 0.000 1.035 132 V CA -0.685 61.633 62.300 0.029 0.000 0.873 132 V CB 1.499 33.356 31.823 0.057 0.000 0.992 132 V HN 0.841 nan 8.190 nan 0.000 0.428 133 Q N 4.422 124.298 119.800 0.127 0.000 2.322 133 Q HA 0.703 5.044 4.340 0.001 0.000 0.265 133 Q C -1.579 174.501 176.000 0.134 0.000 0.985 133 Q CA -0.501 55.406 55.803 0.173 0.000 0.849 133 Q CB 1.726 30.598 28.738 0.224 0.000 1.274 133 Q HN 0.760 nan 8.270 nan 0.000 0.449 134 I N 2.820 123.463 120.570 0.122 0.000 2.498 134 I HA 0.553 4.723 4.170 0.001 0.000 0.290 134 I C -0.725 175.443 176.117 0.086 0.000 1.032 134 I CA -0.988 60.384 61.300 0.120 0.000 1.073 134 I CB 2.025 40.099 38.000 0.123 0.000 1.251 134 I HN 0.702 nan 8.210 nan 0.000 0.426 135 A N 5.386 128.250 122.820 0.074 0.000 2.276 135 A HA 0.420 4.740 4.320 0.001 0.000 0.316 135 A C -0.904 176.748 177.584 0.114 0.000 1.229 135 A CA -0.339 51.676 52.037 -0.036 0.000 0.851 135 A CB 0.253 19.080 19.000 -0.288 0.000 1.165 135 A HN 0.869 nan 8.150 nan 0.000 0.513 136 H N 2.937 122.011 119.070 0.008 0.000 2.541 136 H HA 0.612 5.168 4.556 0.001 0.000 0.316 136 H C -0.956 174.415 175.328 0.072 0.000 1.043 136 H CA -0.680 55.408 56.048 0.066 0.000 1.232 136 H CB 0.485 30.276 29.762 0.050 0.000 1.406 136 H HN 0.595 nan 8.280 nan 0.000 0.469 137 I N 4.165 124.970 120.570 0.391 0.000 2.493 137 I HA 0.253 4.424 4.170 0.001 0.000 0.298 137 I C -0.585 175.692 176.117 0.268 0.000 0.998 137 I CA -0.479 60.985 61.300 0.274 0.000 1.137 137 I CB 2.005 40.209 38.000 0.339 0.000 1.310 137 I HN 0.671 nan 8.210 nan 0.000 0.445 138 D N 4.637 125.099 120.400 0.103 0.000 2.753 138 D HA 0.512 5.152 4.640 0.001 0.000 0.224 138 D C -1.190 175.118 176.300 0.014 0.000 1.213 138 D CA -0.438 53.589 54.000 0.044 0.000 0.833 138 D CB 1.814 42.575 40.800 -0.065 0.000 1.607 138 D HN 0.331 nan 8.370 nan 0.000 0.463 139 I N 2.328 122.921 120.570 0.039 0.000 2.440 139 I HA 0.275 4.446 4.170 0.001 0.000 0.294 139 I C 0.145 176.255 176.117 -0.012 0.000 0.995 139 I CA -0.814 60.493 61.300 0.011 0.000 1.306 139 I CB 1.047 39.078 38.000 0.052 0.000 1.407 139 I HN 0.331 nan 8.210 nan 0.000 0.501 140 N N 5.268 123.953 118.700 -0.025 0.000 2.470 140 N HA 0.024 4.764 4.740 0.001 0.000 0.268 140 N C 0.116 175.623 175.510 -0.005 0.000 1.136 140 N CA 0.263 53.301 53.050 -0.020 0.000 0.961 140 N CB 0.212 38.686 38.487 -0.022 0.000 1.067 140 N HN 0.531 nan 8.380 nan 0.000 0.468 141 N N 1.523 120.222 118.700 -0.003 0.000 2.696 141 N HA -0.219 4.522 4.740 0.001 0.000 0.256 141 N C 0.442 175.958 175.510 0.011 0.000 1.031 141 N CA 0.074 53.126 53.050 0.004 0.000 0.730 141 N CB -1.125 37.364 38.487 0.005 0.000 0.894 141 N HN 0.678 nan 8.380 nan 0.000 0.544 142 I N -0.129 120.449 120.570 0.014 0.000 2.493 142 I HA -0.146 4.025 4.170 0.001 0.000 0.254 142 I C 1.850 177.981 176.117 0.024 0.000 1.160 142 I CA 1.610 62.924 61.300 0.023 0.000 1.445 142 I CB -0.043 37.975 38.000 0.030 0.000 1.086 142 I HN 0.442 nan 8.210 nan 0.000 0.433 143 T N -0.211 114.355 114.554 0.020 0.000 2.737 143 T HA -0.058 4.293 4.350 0.001 0.000 0.265 143 T C 1.758 176.470 174.700 0.020 0.000 1.038 143 T CA 1.317 63.430 62.100 0.020 0.000 1.144 143 T CB -0.849 68.028 68.868 0.016 0.000 0.866 143 T HN 0.532 nan 8.240 nan 0.000 0.434 144 G N 1.226 110.036 108.800 0.016 0.000 2.448 144 G HA2 -0.140 3.820 3.960 0.001 0.000 0.218 144 G HA3 -0.140 3.820 3.960 0.001 0.000 0.218 144 G C 1.803 176.714 174.900 0.018 0.000 1.135 144 G CA 1.478 46.588 45.100 0.016 0.000 0.784 144 G HN 0.616 nan 8.290 nan 0.000 0.543 145 T N -2.121 112.445 114.554 0.019 0.000 3.010 145 T HA 0.300 4.650 4.350 0.001 0.000 0.252 145 T C 2.130 176.845 174.700 0.026 0.000 1.047 145 T CA 0.504 62.617 62.100 0.022 0.000 1.140 145 T CB 0.023 68.904 68.868 0.021 0.000 0.885 145 T HN 0.164 nan 8.240 nan 0.000 0.464 146 L N -0.196 121.044 121.223 0.028 0.000 2.666 146 L HA 0.218 4.558 4.340 0.001 0.000 0.184 146 L C 2.851 179.743 176.870 0.036 0.000 1.092 146 L CA 0.555 55.414 54.840 0.032 0.000 0.857 146 L CB -0.399 41.680 42.059 0.033 0.000 1.281 146 L HN 0.118 nan 8.230 nan 0.000 0.489 147 T N -0.355 114.221 114.554 0.036 0.000 2.720 147 T HA -0.164 4.187 4.350 0.001 0.000 0.268 147 T C 1.016 175.737 174.700 0.035 0.000 1.037 147 T CA 1.595 63.718 62.100 0.039 0.000 1.144 147 T CB -0.182 68.709 68.868 0.038 0.000 0.864 147 T HN 0.179 nan 8.240 nan 0.000 0.444 148 D N 0.035 120.453 120.400 0.029 0.000 2.340 148 D HA 0.149 4.789 4.640 0.001 0.000 0.220 148 D C 1.415 177.731 176.300 0.026 0.000 1.039 148 D CA 0.215 54.230 54.000 0.026 0.000 0.866 148 D CB 0.220 41.033 40.800 0.021 0.000 0.913 148 D HN 0.342 nan 8.370 nan 0.000 0.523 149 I N -0.157 120.430 120.570 0.029 0.000 3.673 149 I HA 0.045 4.216 4.170 0.001 0.000 0.281 149 I C 1.168 177.305 176.117 0.033 0.000 1.182 149 I CA 0.379 61.697 61.300 0.029 0.000 1.391 149 I CB -0.427 37.589 38.000 0.027 0.000 1.383 149 I HN -0.210 nan 8.210 nan 0.000 0.456 150 V N -0.499 119.438 119.914 0.039 0.000 3.267 150 V HA 0.690 4.811 4.120 0.001 0.000 0.317 150 V C 0.583 176.711 176.094 0.057 0.000 1.131 150 V CA -0.718 61.610 62.300 0.047 0.000 1.031 150 V CB 1.255 33.107 31.823 0.048 0.000 1.159 150 V HN 0.370 nan 8.190 nan 0.000 0.454 151 S N 0.719 116.462 115.700 0.071 0.000 2.600 151 S HA 0.523 4.993 4.470 0.001 0.000 0.265 151 S C 1.369 176.030 174.600 0.101 0.000 1.325 151 S CA 0.086 58.337 58.200 0.084 0.000 1.002 151 S CB 0.942 64.203 63.200 0.102 0.000 0.921 151 S HN 1.880 nan 8.310 nan 0.000 0.554 152 A N 1.002 123.883 122.820 0.103 0.000 1.908 152 A HA -0.088 4.233 4.320 0.001 0.000 0.218 152 A C 1.974 179.650 177.584 0.154 0.000 1.181 152 A CA 1.814 53.914 52.037 0.106 0.000 0.627 152 A CB -1.464 17.585 19.000 0.082 0.000 0.818 152 A HN 1.027 nan 8.150 nan 0.000 0.445 153 Y N 0.875 121.216 120.300 0.068 0.000 2.314 153 Y HA -0.142 4.408 4.550 0.001 0.000 0.293 153 Y C 1.917 177.931 175.900 0.189 0.000 1.129 153 Y CA 1.650 59.829 58.100 0.132 0.000 1.201 153 Y CB -0.033 38.481 38.460 0.091 0.000 0.999 153 Y HN 0.370 nan 8.280 nan 0.000 0.541 154 D N -1.080 119.413 120.400 0.155 0.000 2.117 154 D HA -0.148 4.492 4.640 0.001 0.000 0.198 154 D C 1.974 178.283 176.300 0.016 0.000 0.982 154 D CA 1.925 55.966 54.000 0.068 0.000 0.828 154 D CB -0.274 40.578 40.800 0.087 0.000 0.967 154 D HN 0.340 nan 8.370 nan 0.000 0.464 155 T N 0.247 114.830 114.554 0.048 0.000 2.821 155 T HA -0.184 4.167 4.350 0.001 0.000 0.267 155 T C 1.815 176.528 174.700 0.022 0.000 1.046 155 T CA 0.770 62.893 62.100 0.037 0.000 1.139 155 T CB -0.456 68.449 68.868 0.062 0.000 0.871 155 T HN 0.224 nan 8.240 nan 0.000 0.454 156 Y N 1.941 122.161 120.300 -0.133 0.000 2.165 156 Y HA -0.112 4.438 4.550 0.000 0.000 0.286 156 Y C 2.098 177.830 175.900 -0.279 0.000 1.155 156 Y CA 0.889 58.865 58.100 -0.206 0.000 1.164 156 Y CB -0.559 37.755 38.460 -0.244 0.000 0.978 156 Y HN 0.114 nan 8.280 nan 0.000 0.513 157 L N 1.172 122.129 121.223 -0.443 0.000 2.056 157 L HA -0.186 4.154 4.340 0.001 0.000 0.207 157 L C 1.818 178.509 176.870 -0.299 0.000 1.078 157 L CA 1.956 56.513 54.840 -0.472 0.000 0.749 157 L CB -1.164 40.710 42.059 -0.308 0.000 0.901 157 L HN 0.220 nan 8.230 nan 0.000 0.433 158 N N -0.565 118.027 118.700 -0.180 0.000 2.142 158 N HA -0.126 4.614 4.740 0.001 0.000 0.186 158 N C 1.905 177.320 175.510 -0.159 0.000 1.023 158 N CA 1.609 54.583 53.050 -0.127 0.000 0.852 158 N CB -0.498 37.957 38.487 -0.054 0.000 0.998 158 N HN 0.277 nan 8.380 nan 0.000 0.424 159 V N 1.919 121.746 119.914 -0.146 0.000 2.490 159 V HA -0.145 3.975 4.120 0.001 0.000 0.250 159 V C 1.990 177.977 176.094 -0.179 0.000 1.061 159 V CA 1.220 63.459 62.300 -0.101 0.000 1.064 159 V CB -0.402 31.366 31.823 -0.092 0.000 0.670 159 V HN 0.366 nan 8.190 nan 0.000 0.461 160 N N 0.013 118.515 118.700 -0.329 0.000 2.270 160 N HA -0.113 4.627 4.740 0.001 0.000 0.181 160 N C 1.860 177.205 175.510 -0.274 0.000 1.016 160 N CA 1.020 53.864 53.050 -0.343 0.000 0.870 160 N CB -0.046 38.154 38.487 -0.478 0.000 0.979 160 N HN 0.524 nan 8.380 nan 0.000 0.431 161 K N 0.639 120.873 120.400 -0.277 0.000 2.057 161 K HA -0.048 4.273 4.320 0.001 0.000 0.207 161 K C 2.079 178.392 176.600 -0.478 0.000 1.049 161 K CA 0.841 56.948 56.287 -0.299 0.000 0.931 161 K CB -0.089 32.264 32.500 -0.244 0.000 0.714 161 K HN -0.055 nan 8.250 nan 0.000 0.440 162 V N 1.873 121.490 119.914 -0.496 0.000 2.343 162 V HA -0.278 3.843 4.120 0.001 0.000 0.247 162 V C 2.348 178.161 176.094 -0.467 0.000 1.051 162 V CA 1.763 63.746 62.300 -0.528 0.000 1.036 162 V CB -0.449 31.176 31.823 -0.330 0.000 0.654 162 V HN 0.340 nan 8.190 nan 0.000 0.451 163 K N -0.228 119.947 120.400 -0.375 0.000 2.020 163 K HA -0.257 4.063 4.320 0.001 0.000 0.212 163 K C 2.119 178.548 176.600 -0.285 0.000 1.050 163 K CA 1.974 58.041 56.287 -0.367 0.000 0.929 163 K CB -0.295 32.152 32.500 -0.087 0.000 0.714 163 K HN 0.305 nan 8.250 nan 0.000 0.443 164 L N 0.732 121.822 121.223 -0.222 0.000 2.109 164 L HA 0.020 4.360 4.340 0.001 0.000 0.207 164 L C 2.241 179.025 176.870 -0.144 0.000 1.086 164 L CA 1.877 56.621 54.840 -0.160 0.000 0.760 164 L CB -0.810 41.178 42.059 -0.119 0.000 0.910 164 L HN 0.302 nan 8.230 nan 0.000 0.437 165 A N -0.553 122.170 122.820 -0.161 0.000 1.883 165 A HA -0.225 4.096 4.320 0.001 0.000 0.217 165 A C 2.285 179.811 177.584 -0.096 0.000 1.186 165 A CA 2.142 54.131 52.037 -0.081 0.000 0.624 165 A CB -0.910 18.058 19.000 -0.054 0.000 0.822 165 A HN 0.451 nan 8.150 nan 0.000 0.444 166 L N -1.379 119.735 121.223 -0.182 0.000 2.083 166 L HA -0.198 4.143 4.340 0.001 0.000 0.209 166 L C 2.875 179.656 176.870 -0.147 0.000 1.083 166 L CA 1.385 56.125 54.840 -0.166 0.000 0.752 166 L CB -0.414 41.462 42.059 -0.305 0.000 0.899 166 L HN 0.438 nan 8.230 nan 0.000 0.433 167 M N -0.971 118.525 119.600 -0.175 0.000 2.086 167 M HA -0.197 4.283 4.480 0.001 0.000 0.261 167 M C 2.284 178.509 176.300 -0.124 0.000 1.067 167 M CA 1.611 56.814 55.300 -0.162 0.000 1.116 167 M CB -0.333 32.167 32.600 -0.167 0.000 1.348 167 M HN 0.167 nan 8.290 nan 0.000 0.407 168 E N 0.171 120.311 120.200 -0.101 0.000 2.051 168 E HA -0.177 4.173 4.350 0.001 0.000 0.192 168 E C 1.982 178.537 176.600 -0.075 0.000 0.991 168 E CA 1.101 57.450 56.400 -0.084 0.000 0.799 168 E CB -0.324 29.340 29.700 -0.061 0.000 0.748 168 E HN 0.484 nan 8.360 nan 0.000 0.449 169 E N 0.855 121.025 120.200 -0.050 0.000 2.038 169 E HA -0.143 4.207 4.350 0.001 0.000 0.195 169 E C 2.412 179.017 176.600 0.008 0.000 1.000 169 E CA 0.671 57.061 56.400 -0.017 0.000 0.803 169 E CB -0.362 29.345 29.700 0.011 0.000 0.750 169 E HN 0.269 nan 8.360 nan 0.000 0.448 170 L N 0.498 121.709 121.223 -0.019 0.000 2.201 170 L HA -0.158 4.182 4.340 0.001 0.000 0.212 170 L C 2.472 179.338 176.870 -0.008 0.000 1.105 170 L CA 0.182 55.021 54.840 -0.001 0.000 0.775 170 L CB -0.242 41.783 42.059 -0.057 0.000 0.913 170 L HN 0.110 nan 8.230 nan 0.000 0.440 171 L N 0.053 121.222 121.223 -0.090 0.000 2.201 171 L HA -0.176 4.165 4.340 0.001 0.000 0.212 171 L C 2.300 179.039 176.870 -0.218 0.000 1.105 171 L CA 1.663 56.399 54.840 -0.174 0.000 0.775 171 L CB -0.475 41.458 42.059 -0.210 0.000 0.913 171 L HN 0.122 nan 8.230 nan 0.000 0.440 172 K N -1.685 118.589 120.400 -0.211 0.000 2.280 172 K HA -0.156 4.165 4.320 0.001 0.000 0.202 172 K C 1.080 177.418 176.600 -0.437 0.000 1.047 172 K CA 1.405 57.488 56.287 -0.340 0.000 0.942 172 K CB -0.208 32.037 32.500 -0.426 0.000 0.739 172 K HN 0.343 nan 8.250 nan 0.000 0.457 173 Y N 0.541 120.743 120.300 -0.162 0.000 2.485 173 Y HA 0.163 4.713 4.550 -0.001 0.000 0.260 173 Y C -0.239 175.595 175.900 -0.109 0.000 1.173 173 Y CA -0.468 57.546 58.100 -0.143 0.000 1.252 173 Y CB -0.322 38.026 38.460 -0.186 0.000 1.123 173 Y HN 0.094 nan 8.280 nan 0.000 0.524 174 N N -0.107 118.577 118.700 -0.026 0.000 2.735 174 N HA -0.185 4.555 4.740 0.001 0.000 0.248 174 N C -0.364 175.185 175.510 0.065 0.000 1.083 174 N CA 0.027 53.075 53.050 -0.004 0.000 0.703 174 N CB -0.696 37.823 38.487 0.052 0.000 1.005 174 N HN 0.317 nan 8.380 nan 0.000 0.550 175 A N 0.236 123.075 122.820 0.031 0.000 2.322 175 A HA 0.865 5.185 4.320 0.001 0.000 0.327 175 A C 0.015 177.581 177.584 -0.029 0.000 1.134 175 A CA -0.567 51.485 52.037 0.025 0.000 0.831 175 A CB 1.158 20.165 19.000 0.012 0.000 1.288 175 A HN 0.189 nan 8.150 nan 0.000 0.472 176 L N 0.764 121.949 121.223 -0.063 0.000 2.313 176 L HA 0.679 5.019 4.340 0.001 0.000 0.268 176 L C -0.816 175.826 176.870 -0.380 0.000 1.010 176 L CA -0.926 53.765 54.840 -0.249 0.000 0.814 176 L CB 1.566 43.503 42.059 -0.204 0.000 1.304 176 L HN 0.534 nan 8.230 nan 0.000 0.441 177 L N 1.751 122.530 121.223 -0.740 0.000 2.505 177 L HA 0.559 4.899 4.340 0.001 0.000 0.266 177 L C -1.888 174.486 176.870 -0.827 0.000 0.954 177 L CA 0.010 54.529 54.840 -0.536 0.000 0.852 177 L CB 1.921 43.808 42.059 -0.286 0.000 1.282 177 L HN 0.417 nan 8.230 nan 0.000 0.403 178 F N 4.577 124.426 119.950 -0.168 0.000 2.556 178 F HA 0.424 4.950 4.527 -0.001 0.000 0.314 178 F C -0.146 175.726 175.800 0.120 0.000 1.106 178 F CA -0.723 57.171 58.000 -0.176 0.000 0.911 178 F CB 1.853 40.520 39.000 -0.555 0.000 1.190 178 F HN 0.312 nan 8.300 nan 0.000 0.448 179 F N 4.533 124.592 119.950 0.180 0.000 2.429 179 F HA 0.434 4.961 4.527 0.000 0.000 0.348 179 F C 0.835 176.743 175.800 0.180 0.000 1.109 179 F CA -1.168 56.944 58.000 0.187 0.000 1.232 179 F CB 0.767 39.902 39.000 0.224 0.000 1.157 179 F HN 0.458 nan 8.300 nan 0.000 0.564 180 I N 2.025 122.296 120.570 -0.498 0.000 4.225 180 I HA 0.643 4.813 4.170 0.001 0.000 0.327 180 I C 0.305 176.059 176.117 -0.604 0.000 1.422 180 I CA 0.066 61.157 61.300 -0.349 0.000 1.150 180 I CB 0.068 38.016 38.000 -0.086 0.000 1.192 180 I HN 0.779 nan 8.210 nan 0.000 0.440 181 G N 0.438 108.376 108.800 -1.436 0.000 2.484 181 G HA2 0.363 4.324 3.960 0.001 0.000 0.685 181 G HA3 0.363 4.324 3.960 0.001 0.000 0.685 181 G C 0.178 174.854 174.900 -0.373 0.000 1.294 181 G CA -0.414 44.198 45.100 -0.812 0.000 0.879 181 G HN 1.067 nan 8.290 nan 0.000 0.646 182 G N 1.200 110.008 108.800 0.013 0.000 2.665 182 G HA2 -0.110 3.850 3.960 0.001 0.000 0.326 182 G HA3 -0.110 3.850 3.960 0.001 0.000 0.326 182 G C 0.826 175.820 174.900 0.156 0.000 1.231 182 G CA 1.552 46.712 45.100 0.100 0.000 0.992 182 G HN 2.407 nan 8.290 nan 0.000 0.549 183 D N 1.466 121.882 120.400 0.028 0.000 2.593 183 D HA 0.288 4.928 4.640 0.001 0.000 0.241 183 D C 0.118 176.289 176.300 -0.214 0.000 1.257 183 D CA -0.253 53.734 54.000 -0.023 0.000 0.828 183 D CB -0.475 40.343 40.800 0.029 0.000 1.049 183 D HN 0.392 nan 8.370 nan 0.000 0.490 184 N N 0.005 118.514 118.700 -0.319 0.000 2.370 184 N HA 0.614 5.355 4.740 0.001 0.000 0.303 184 N C -1.207 173.996 175.510 -0.512 0.000 1.103 184 N CA -0.344 52.545 53.050 -0.268 0.000 0.848 184 N CB 1.247 39.744 38.487 0.016 0.000 1.235 184 N HN -0.031 nan 8.380 nan 0.000 0.496 185 F N 0.076 120.163 119.950 0.228 0.000 2.613 185 F HA 0.554 5.081 4.527 0.000 0.000 0.310 185 F C -0.273 175.612 175.800 0.141 0.000 1.085 185 F CA -0.785 57.330 58.000 0.191 0.000 0.945 185 F CB 1.622 40.725 39.000 0.172 0.000 1.298 185 F HN 0.002 nan 8.300 nan 0.000 0.455 186 M N 1.980 121.736 119.600 0.261 0.000 2.393 186 M HA 0.737 5.218 4.480 0.001 0.000 0.316 186 M C -1.153 175.217 176.300 0.117 0.000 1.087 186 M CA -0.809 54.584 55.300 0.156 0.000 0.937 186 M CB 2.381 35.062 32.600 0.135 0.000 1.668 186 M HN 0.746 nan 8.290 nan 0.000 0.438 187 A N 4.650 127.550 122.820 0.133 0.000 2.483 187 A HA 0.692 5.012 4.320 0.001 0.000 0.308 187 A C -2.730 174.937 177.584 0.138 0.000 1.291 187 A CA -1.531 50.574 52.037 0.113 0.000 0.774 187 A CB 0.220 19.335 19.000 0.192 0.000 1.134 187 A HN 0.380 nan 8.150 nan 0.000 0.471 188 P HA 0.107 nan 4.420 nan 0.000 0.262 188 P C 0.403 177.770 177.300 0.112 0.000 1.199 188 P CA 0.608 63.784 63.100 0.127 0.000 0.763 188 P CB 0.743 32.528 31.700 0.141 0.000 0.790 189 S N 0.846 116.622 115.700 0.127 0.000 2.949 189 S HA 0.165 4.635 4.470 0.001 0.000 0.246 189 S C -0.027 174.641 174.600 0.114 0.000 0.899 189 S CA -0.818 57.460 58.200 0.130 0.000 1.091 189 S CB -1.053 62.299 63.200 0.254 0.000 1.199 189 S HN 0.167 nan 8.310 nan 0.000 0.507 190 N N 2.354 121.097 118.700 0.072 0.000 2.359 190 N HA 0.424 5.164 4.740 0.001 0.000 0.261 190 N C 1.339 176.903 175.510 0.090 0.000 1.267 190 N CA 1.885 54.976 53.050 0.068 0.000 0.864 190 N CB 0.270 38.691 38.487 -0.111 0.000 1.063 190 N HN 0.714 nan 8.380 nan 0.000 0.474 191 G N 0.855 109.736 108.800 0.135 0.000 2.339 191 G HA2 -0.236 3.725 3.960 0.001 0.000 0.209 191 G HA3 -0.236 3.725 3.960 0.001 0.000 0.209 191 G C 0.139 175.075 174.900 0.060 0.000 1.015 191 G CA -0.303 44.858 45.100 0.102 0.000 0.635 191 G HN 0.468 nan 8.290 nan 0.000 0.499 192 M N 1.843 121.454 119.600 0.019 0.000 2.247 192 M HA 0.560 5.040 4.480 0.001 0.000 0.326 192 M C 0.856 177.161 176.300 0.008 0.000 1.134 192 M CA 0.245 55.472 55.300 -0.121 0.000 1.136 192 M CB 1.480 33.846 32.600 -0.390 0.000 1.454 192 M HN 0.552 nan 8.290 nan 0.000 0.467 193 S N -0.180 115.490 115.700 -0.050 0.000 2.677 193 S HA 0.380 4.851 4.470 0.001 0.000 0.304 193 S C 0.433 175.092 174.600 0.099 0.000 1.108 193 S CA -0.966 57.256 58.200 0.037 0.000 0.944 193 S CB 1.571 64.769 63.200 -0.002 0.000 1.127 193 S HN 0.750 nan 8.310 nan 0.000 0.511 194 E N 0.669 120.926 120.200 0.094 0.000 2.118 194 E HA -0.208 4.143 4.350 0.001 0.000 0.195 194 E C 1.432 178.051 176.600 0.033 0.000 0.992 194 E CA 1.745 58.198 56.400 0.089 0.000 0.804 194 E CB -0.207 29.512 29.700 0.030 0.000 0.741 194 E HN 0.712 nan 8.360 nan 0.000 0.458 195 E N 0.829 121.022 120.200 -0.012 0.000 2.150 195 E HA -0.145 4.205 4.350 0.001 0.000 0.193 195 E C 1.628 178.159 176.600 -0.114 0.000 0.985 195 E CA 0.931 57.304 56.400 -0.045 0.000 0.814 195 E CB -0.042 29.642 29.700 -0.026 0.000 0.752 195 E HN 0.206 nan 8.360 nan 0.000 0.466 196 D N -0.126 120.152 120.400 -0.202 0.000 2.117 196 D HA -0.151 4.489 4.640 0.001 0.000 0.197 196 D C 1.612 177.570 176.300 -0.570 0.000 0.987 196 D CA 0.937 54.673 54.000 -0.440 0.000 0.829 196 D CB -0.249 40.069 40.800 -0.805 0.000 0.961 196 D HN 0.188 nan 8.370 nan 0.000 0.460 197 F N 0.756 120.423 119.950 -0.471 0.000 2.146 197 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 197 F C 2.489 177.757 175.800 -0.886 0.000 1.096 197 F CA 0.498 58.052 58.000 -0.743 0.000 1.275 197 F CB -0.528 38.036 39.000 -0.727 0.000 1.008 197 F HN -0.100 nan 8.300 nan 0.000 0.480 198 L N -0.390 120.654 121.223 -0.299 0.000 2.083 198 L HA -0.234 4.106 4.340 0.001 0.000 0.209 198 L C 2.137 178.969 176.870 -0.065 0.000 1.083 198 L CA 1.397 56.153 54.840 -0.140 0.000 0.752 198 L CB -0.566 41.479 42.059 -0.023 0.000 0.899 198 L HN 0.097 nan 8.230 nan 0.000 0.433 199 D N 0.545 120.888 120.400 -0.095 0.000 2.078 199 D HA -0.196 4.444 4.640 0.001 0.000 0.193 199 D C 2.169 178.463 176.300 -0.009 0.000 0.990 199 D CA 1.431 55.408 54.000 -0.039 0.000 0.827 199 D CB -0.046 40.729 40.800 -0.042 0.000 0.975 199 D HN 0.214 nan 8.370 nan 0.000 0.451 200 I N -0.062 120.466 120.570 -0.069 0.000 2.248 200 I HA -0.286 3.884 4.170 0.001 0.000 0.248 200 I C 1.997 178.236 176.117 0.204 0.000 1.107 200 I CA 0.618 61.932 61.300 0.023 0.000 1.373 200 I CB -0.272 37.699 38.000 -0.048 0.000 1.055 200 I HN 0.040 nan 8.210 nan 0.000 0.418 201 F N 1.816 121.798 119.950 0.054 0.000 2.146 201 F HA -0.192 4.335 4.527 0.001 0.000 0.298 201 F C 2.434 178.264 175.800 0.051 0.000 1.096 201 F CA 1.555 59.592 58.000 0.061 0.000 1.275 201 F CB -1.526 37.517 39.000 0.072 0.000 1.008 201 F HN 0.345 nan 8.300 nan 0.000 0.480 202 N N 0.381 119.219 118.700 0.230 0.000 2.409 202 N HA -0.140 4.601 4.740 0.001 0.000 0.179 202 N C 1.723 177.292 175.510 0.098 0.000 1.032 202 N CA 0.836 53.968 53.050 0.137 0.000 0.898 202 N CB -0.779 37.766 38.487 0.098 0.000 0.971 202 N HN 0.193 nan 8.380 nan 0.000 0.441 203 R N 0.323 120.882 120.500 0.099 0.000 2.081 203 R HA 0.109 4.449 4.340 0.001 0.000 0.235 203 R C 1.901 178.255 176.300 0.090 0.000 1.131 203 R CA 1.288 57.431 56.100 0.072 0.000 0.960 203 R CB -0.227 30.112 30.300 0.065 0.000 0.856 203 R HN 0.278 nan 8.270 nan 0.000 0.436 204 I N 0.622 121.282 120.570 0.149 0.000 2.315 204 I HA -0.257 3.914 4.170 0.001 0.000 0.248 204 I C 2.077 178.304 176.117 0.182 0.000 1.117 204 I CA 1.163 62.589 61.300 0.210 0.000 1.404 204 I CB -0.386 37.727 38.000 0.187 0.000 1.071 204 I HN 0.292 nan 8.210 nan 0.000 0.419 205 N N 1.381 120.152 118.700 0.120 0.000 2.120 205 N HA -0.201 4.539 4.740 0.001 0.000 0.188 205 N C 1.771 177.313 175.510 0.052 0.000 1.024 205 N CA 1.581 54.681 53.050 0.083 0.000 0.852 205 N CB 0.005 38.532 38.487 0.067 0.000 1.003 205 N HN 0.150 nan 8.380 nan 0.000 0.424 206 K N 0.135 120.554 120.400 0.032 0.000 2.032 206 K HA -0.165 4.155 4.320 0.001 0.000 0.209 206 K C 2.028 178.591 176.600 -0.061 0.000 1.048 206 K CA 1.253 57.536 56.287 -0.007 0.000 0.927 206 K CB -0.124 32.371 32.500 -0.008 0.000 0.712 206 K HN 0.206 nan 8.250 nan 0.000 0.441 207 K N -0.310 120.023 120.400 -0.111 0.000 2.031 207 K HA -0.104 4.217 4.320 0.001 0.000 0.205 207 K C 1.373 177.702 176.600 -0.452 0.000 1.049 207 K CA 1.345 57.428 56.287 -0.339 0.000 0.939 207 K CB 0.133 32.326 32.500 -0.511 0.000 0.717 207 K HN 0.116 nan 8.250 nan 0.000 0.438 208 Y N 0.182 120.477 120.300 -0.009 0.000 2.444 208 Y HA 0.230 4.780 4.550 0.001 0.000 0.249 208 Y C 0.085 175.980 175.900 -0.008 0.000 1.134 208 Y CA -0.256 57.837 58.100 -0.012 0.000 1.261 208 Y CB 0.898 39.346 38.460 -0.020 0.000 1.143 208 Y HN -0.068 nan 8.280 nan 0.000 0.523 209 K N -0.062 120.399 120.400 0.101 0.000 3.341 209 K HA -0.218 4.102 4.320 0.001 0.000 0.305 209 K C -0.343 176.297 176.600 0.067 0.000 1.270 209 K CA 0.984 57.309 56.287 0.064 0.000 0.897 209 K CB -2.562 29.965 32.500 0.045 0.000 1.264 209 K HN 0.523 nan 8.250 nan 0.000 0.468 210 I N -1.791 118.830 120.570 0.085 0.000 2.460 210 I HA 0.459 4.630 4.170 0.001 0.000 0.298 210 I C -0.015 176.112 176.117 0.017 0.000 0.989 210 I CA -0.526 60.801 61.300 0.045 0.000 1.173 210 I CB 1.742 39.764 38.000 0.037 0.000 1.338 210 I HN 0.087 nan 8.210 nan 0.000 0.456 211 E N 5.577 125.771 120.200 -0.009 0.000 2.175 211 E HA 0.603 4.954 4.350 0.001 0.000 0.278 211 E C -1.457 175.076 176.600 -0.111 0.000 0.969 211 E CA -0.714 55.662 56.400 -0.040 0.000 0.796 211 E CB 1.251 30.940 29.700 -0.018 0.000 1.104 211 E HN 0.712 nan 8.360 nan 0.000 0.395 212 L N 3.777 124.856 121.223 -0.241 0.000 2.322 212 L HA 0.583 4.924 4.340 0.001 0.000 0.269 212 L C -0.216 176.387 176.870 -0.446 0.000 1.012 212 L CA -0.798 53.770 54.840 -0.453 0.000 0.815 212 L CB 1.616 43.101 42.059 -0.956 0.000 1.295 212 L HN 0.537 nan 8.230 nan 0.000 0.438 213 K N 0.781 120.975 120.400 -0.343 0.000 2.495 213 K HA 0.975 5.296 4.320 0.001 0.000 0.268 213 K C -1.634 174.946 176.600 -0.034 0.000 1.008 213 K CA -1.010 55.205 56.287 -0.121 0.000 0.882 213 K CB 2.534 35.005 32.500 -0.047 0.000 1.443 213 K HN 0.577 nan 8.250 nan 0.000 0.447 214 A N 0.435 123.316 122.820 0.103 0.000 2.540 214 A HA 0.673 4.993 4.320 0.001 0.000 0.297 214 A C -0.863 176.707 177.584 -0.023 0.000 1.056 214 A CA -0.476 51.599 52.037 0.064 0.000 0.700 214 A CB 1.739 20.828 19.000 0.147 0.000 1.280 214 A HN 0.834 nan 8.150 nan 0.000 0.398 215 G N 0.954 109.730 108.800 -0.039 0.000 2.332 215 G HA2 0.574 4.534 3.960 0.001 0.000 0.310 215 G HA3 0.574 4.534 3.960 0.001 0.000 0.310 215 G C -0.527 174.342 174.900 -0.053 0.000 1.123 215 G CA -0.437 44.640 45.100 -0.039 0.000 0.873 215 G HN 0.671 nan 8.290 nan 0.000 0.460 216 I N 2.304 122.829 120.570 -0.074 0.000 2.330 216 I HA 0.402 4.573 4.170 0.001 0.000 0.289 216 I C 0.764 176.881 176.117 -0.000 0.000 1.001 216 I CA -0.603 60.653 61.300 -0.072 0.000 1.193 216 I CB 1.838 39.767 38.000 -0.118 0.000 1.345 216 I HN 0.501 nan 8.210 nan 0.000 0.461 217 G N 7.148 115.969 108.800 0.035 0.000 2.379 217 G HA2 0.770 4.731 3.960 0.001 0.000 0.327 217 G HA3 0.770 4.731 3.960 0.001 0.000 0.327 217 G C -0.759 174.189 174.900 0.080 0.000 1.145 217 G CA -0.446 44.686 45.100 0.054 0.000 0.905 217 G HN 0.518 nan 8.290 nan 0.000 0.466 218 I N 1.921 122.539 120.570 0.079 0.000 2.439 218 I HA 0.623 4.793 4.170 0.001 0.000 0.285 218 I C 0.527 176.705 176.117 0.101 0.000 1.021 218 I CA -0.425 60.945 61.300 0.118 0.000 1.091 218 I CB 2.063 40.112 38.000 0.081 0.000 1.242 218 I HN 0.685 nan 8.210 nan 0.000 0.439 219 G N 3.867 112.752 108.800 0.140 0.000 2.749 219 G HA2 0.406 4.366 3.960 0.001 0.000 0.300 219 G HA3 0.406 4.366 3.960 0.001 0.000 0.300 219 G C -0.203 174.782 174.900 0.142 0.000 1.352 219 G CA -0.478 44.688 45.100 0.111 0.000 0.789 219 G HN 0.454 nan 8.290 nan 0.000 0.509 220 R N -0.908 119.654 120.500 0.103 0.000 2.210 220 R HA 0.257 4.598 4.340 0.001 0.000 0.203 220 R C 1.125 177.476 176.300 0.084 0.000 1.010 220 R CA 1.421 57.583 56.100 0.103 0.000 1.008 220 R CB -0.068 30.277 30.300 0.075 0.000 0.923 220 R HN 0.760 nan 8.270 nan 0.000 0.469 221 T N -5.487 109.110 114.554 0.071 0.000 2.896 221 T HA 0.614 4.965 4.350 0.001 0.000 0.297 221 T C 0.982 175.712 174.700 0.050 0.000 1.108 221 T CA -0.440 61.694 62.100 0.056 0.000 1.004 221 T CB 1.583 70.481 68.868 0.051 0.000 1.159 221 T HN -0.066 nan 8.240 nan 0.000 0.499 222 A N 0.681 123.522 122.820 0.036 0.000 1.903 222 A HA -0.170 4.151 4.320 0.001 0.000 0.219 222 A C 2.157 179.754 177.584 0.023 0.000 1.191 222 A CA 2.470 54.523 52.037 0.027 0.000 0.638 222 A CB -1.275 17.719 19.000 -0.010 0.000 0.823 222 A HN 1.048 nan 8.150 nan 0.000 0.451 223 E N -0.325 119.883 120.200 0.014 0.000 2.077 223 E HA -0.223 4.127 4.350 0.001 0.000 0.193 223 E C 1.429 178.042 176.600 0.022 0.000 0.989 223 E CA 1.397 57.802 56.400 0.008 0.000 0.800 223 E CB -0.151 29.551 29.700 0.003 0.000 0.746 223 E HN 0.624 nan 8.360 nan 0.000 0.452 224 D N 0.332 120.752 120.400 0.032 0.000 2.097 224 D HA -0.175 4.465 4.640 0.001 0.000 0.195 224 D C 1.915 178.244 176.300 0.048 0.000 0.989 224 D CA 1.406 55.429 54.000 0.038 0.000 0.827 224 D CB -0.292 40.534 40.800 0.043 0.000 0.966 224 D HN 0.321 nan 8.370 nan 0.000 0.456 225 A N 1.268 124.124 122.820 0.061 0.000 1.902 225 A HA -0.183 4.138 4.320 0.001 0.000 0.217 225 A C 2.386 180.012 177.584 0.071 0.000 1.181 225 A CA 2.449 54.531 52.037 0.075 0.000 0.623 225 A CB -0.611 18.444 19.000 0.092 0.000 0.818 225 A HN 0.329 nan 8.150 nan 0.000 0.443 226 S N 0.045 115.781 115.700 0.060 0.000 2.387 226 S HA -0.154 4.316 4.470 0.001 0.000 0.226 226 S C 1.758 176.398 174.600 0.067 0.000 1.026 226 S CA 1.299 59.534 58.200 0.058 0.000 0.972 226 S CB -0.585 62.630 63.200 0.025 0.000 0.814 226 S HN 0.521 nan 8.310 nan 0.000 0.477 227 N N 2.038 120.767 118.700 0.049 0.000 2.084 227 N HA 0.080 4.821 4.740 0.001 0.000 0.190 227 N C 1.761 177.300 175.510 0.050 0.000 1.030 227 N CA 1.434 54.511 53.050 0.045 0.000 0.849 227 N CB -0.732 37.772 38.487 0.029 0.000 1.012 227 N HN 0.417 nan 8.380 nan 0.000 0.423 228 L N 0.546 121.798 121.223 0.047 0.000 2.046 228 L HA -0.117 4.223 4.340 0.001 0.000 0.208 228 L C 2.328 179.227 176.870 0.048 0.000 1.077 228 L CA 1.172 56.037 54.840 0.041 0.000 0.747 228 L CB -0.456 41.626 42.059 0.039 0.000 0.896 228 L HN 0.123 nan 8.230 nan 0.000 0.432 229 A N -0.426 122.437 122.820 0.071 0.000 1.933 229 A HA -0.221 4.099 4.320 0.001 0.000 0.218 229 A C 1.903 179.543 177.584 0.093 0.000 1.175 229 A CA 1.827 53.915 52.037 0.085 0.000 0.628 229 A CB -0.453 18.624 19.000 0.128 0.000 0.814 229 A HN 0.335 nan 8.150 nan 0.000 0.444 230 D N 0.075 120.551 120.400 0.127 0.000 2.144 230 D HA -0.115 4.526 4.640 0.001 0.000 0.199 230 D C 1.804 178.116 176.300 0.020 0.000 0.984 230 D CA 1.109 55.165 54.000 0.093 0.000 0.834 230 D CB -0.275 40.592 40.800 0.113 0.000 0.955 230 D HN 0.544 nan 8.370 nan 0.000 0.465 231 I N 0.616 121.200 120.570 0.024 0.000 2.252 231 I HA -0.130 4.040 4.170 0.001 0.000 0.245 231 I C 2.545 178.660 176.117 -0.002 0.000 1.102 231 I CA 1.153 62.458 61.300 0.009 0.000 1.385 231 I CB -0.452 37.556 38.000 0.013 0.000 1.064 231 I HN 0.004 nan 8.210 nan 0.000 0.414 232 G N 1.085 109.885 108.800 -0.001 0.000 2.442 232 G HA2 -0.222 3.738 3.960 0.001 0.000 0.219 232 G HA3 -0.222 3.738 3.960 0.001 0.000 0.219 232 G C 1.739 176.622 174.900 -0.027 0.000 1.141 232 G CA 0.550 45.644 45.100 -0.011 0.000 0.763 232 G HN 0.272 nan 8.290 nan 0.000 0.554 233 L N -0.001 121.192 121.223 -0.050 0.000 2.083 233 L HA -0.040 4.300 4.340 0.001 0.000 0.209 233 L C 2.912 179.749 176.870 -0.055 0.000 1.083 233 L CA 0.873 55.664 54.840 -0.081 0.000 0.752 233 L CB -0.175 41.780 42.059 -0.173 0.000 0.899 233 L HN 0.146 nan 8.230 nan 0.000 0.433 234 E N 0.203 120.380 120.200 -0.039 0.000 2.107 234 E HA -0.158 4.192 4.350 0.001 0.000 0.191 234 E C 2.098 178.688 176.600 -0.017 0.000 0.982 234 E CA 0.853 57.237 56.400 -0.026 0.000 0.809 234 E CB -0.045 29.645 29.700 -0.016 0.000 0.756 234 E HN 0.437 nan 8.360 nan 0.000 0.459 235 K N 0.384 120.775 120.400 -0.014 0.000 2.147 235 K HA -0.062 4.259 4.320 0.001 0.000 0.205 235 K C 2.278 178.873 176.600 -0.008 0.000 1.049 235 K CA 0.836 57.118 56.287 -0.008 0.000 0.936 235 K CB -0.117 32.380 32.500 -0.005 0.000 0.722 235 K HN 0.165 nan 8.250 nan 0.000 0.446 236 I N 0.596 121.159 120.570 -0.012 0.000 2.286 236 I HA -0.221 3.950 4.170 0.001 0.000 0.245 236 I C 2.464 178.575 176.117 -0.010 0.000 1.104 236 I CA 1.023 62.318 61.300 -0.008 0.000 1.397 236 I CB -0.161 37.833 38.000 -0.011 0.000 1.072 236 I HN 0.105 nan 8.210 nan 0.000 0.417 237 R N 0.607 121.097 120.500 -0.017 0.000 2.081 237 R HA -0.094 4.246 4.340 0.001 0.000 0.235 237 R C 2.202 178.496 176.300 -0.010 0.000 1.131 237 R CA 1.488 57.578 56.100 -0.016 0.000 0.960 237 R CB -0.658 29.629 30.300 -0.022 0.000 0.856 237 R HN 0.402 nan 8.270 nan 0.000 0.436 238 G N 0.350 109.145 108.800 -0.009 0.000 2.848 238 G HA2 -0.133 3.827 3.960 0.001 0.000 0.208 238 G HA3 -0.133 3.827 3.960 0.001 0.000 0.208 238 G C 0.183 175.082 174.900 -0.003 0.000 1.152 238 G CA -0.114 44.983 45.100 -0.005 0.000 0.789 238 G HN 0.152 nan 8.290 nan 0.000 0.531 239 K N -1.651 118.748 120.400 -0.002 0.000 3.129 239 K HA -0.149 4.172 4.320 0.001 0.000 0.273 239 K C 1.272 177.873 176.600 0.001 0.000 1.123 239 K CA 0.320 56.608 56.287 0.001 0.000 0.800 239 K CB -1.855 30.646 32.500 0.002 0.000 1.238 239 K HN 0.400 nan 8.250 nan 0.000 0.492 240 L N -1.267 119.956 121.223 0.000 0.000 2.554 240 L HA 0.119 4.460 4.340 0.001 0.000 0.226 240 L C 0.846 177.718 176.870 0.002 0.000 1.137 240 L CA 0.187 55.027 54.840 0.001 0.000 0.863 240 L CB 0.341 42.400 42.059 -0.000 0.000 0.985 240 L HN 0.145 nan 8.230 nan 0.000 0.451 241 V N -0.659 119.257 119.914 0.003 0.000 3.078 241 V HA 0.233 4.354 4.120 0.001 0.000 0.311 241 V C -0.664 175.435 176.094 0.008 0.000 1.138 241 V CA -0.564 61.739 62.300 0.006 0.000 1.007 241 V CB 2.279 34.106 31.823 0.006 0.000 1.045 241 V HN 0.265 nan 8.190 nan 0.000 0.432 242 D N 2.003 122.410 120.400 0.011 0.000 2.398 242 D HA 0.111 4.751 4.640 0.001 0.000 0.210 242 D C 0.218 176.531 176.300 0.021 0.000 1.094 242 D CA -0.077 53.932 54.000 0.014 0.000 0.839 242 D CB 0.431 41.239 40.800 0.013 0.000 0.963 242 D HN 0.671 nan 8.370 nan 0.000 0.506 243 K N -0.433 119.982 120.400 0.025 0.000 2.280 243 K HA 0.435 4.755 4.320 0.001 0.000 0.234 243 K C -0.003 176.626 176.600 0.048 0.000 1.028 243 K CA -0.849 55.462 56.287 0.039 0.000 0.882 243 K CB 0.768 33.293 32.500 0.040 0.000 1.194 243 K HN -0.393 nan 8.250 nan 0.000 0.458 244 N N 0.039 118.786 118.700 0.078 0.000 2.370 244 N HA 0.050 4.790 4.740 0.001 0.000 0.198 244 N C -0.502 175.093 175.510 0.142 0.000 1.156 244 N CA 0.071 53.180 53.050 0.098 0.000 0.839 244 N CB 0.079 38.637 38.487 0.117 0.000 0.989 244 N HN 0.486 nan 8.380 nan 0.000 0.468 245 V N -3.338 116.636 119.914 0.099 0.000 3.040 245 V HA 0.726 4.847 4.120 0.001 0.000 0.312 245 V C -0.610 175.491 176.094 0.013 0.000 1.115 245 V CA -1.165 61.169 62.300 0.057 0.000 0.998 245 V CB 1.954 33.791 31.823 0.024 0.000 1.042 245 V HN -0.027 nan 8.190 nan 0.000 0.433 246 C N 2.465 121.756 119.300 -0.016 0.000 2.817 246 C HA 0.702 5.162 4.460 0.001 0.000 0.385 246 C C -0.139 174.837 174.990 -0.024 0.000 1.050 246 C CA 0.328 59.338 59.018 -0.013 0.000 1.245 246 C CB 0.576 28.311 27.740 -0.008 0.000 1.706 246 C HN 1.161 nan 8.230 nan 0.000 0.488 247 T N 6.772 121.317 114.554 -0.015 0.000 2.767 247 T HA 0.657 5.008 4.350 0.001 0.000 0.284 247 T C -0.522 174.177 174.700 -0.001 0.000 0.973 247 T CA -0.186 61.908 62.100 -0.010 0.000 0.996 247 T CB 0.901 69.767 68.868 -0.003 0.000 0.927 247 T HN 0.588 nan 8.240 nan 0.000 0.456 248 L N 3.195 124.420 121.223 0.004 0.000 2.362 248 L HA 0.618 4.958 4.340 0.001 0.000 0.271 248 L C -0.055 176.823 176.870 0.013 0.000 1.002 248 L CA -0.896 53.949 54.840 0.008 0.000 0.818 248 L CB 1.994 44.059 42.059 0.010 0.000 1.298 248 L HN 0.408 nan 8.230 nan 0.000 0.420 249 K N 0.936 121.341 120.400 0.008 0.000 2.318 249 K HA 0.331 4.652 4.320 0.001 0.000 0.249 249 K C 0.094 176.699 176.600 0.008 0.000 0.942 249 K CA -0.770 55.520 56.287 0.006 0.000 0.808 249 K CB 2.461 34.953 32.500 -0.012 0.000 1.189 249 K HN 0.467 nan 8.250 nan 0.000 0.428 250 Q N 1.022 120.830 119.800 0.013 0.000 2.112 250 Q HA -0.219 4.121 4.340 0.001 0.000 0.206 250 Q C 0.201 176.205 176.000 0.008 0.000 0.987 250 Q CA 2.351 58.164 55.803 0.016 0.000 0.858 250 Q CB 0.121 28.873 28.738 0.024 0.000 0.905 250 Q HN 0.622 nan 8.270 nan 0.000 0.420 251 D N -0.307 120.093 120.400 -0.000 0.000 2.460 251 D HA 0.074 4.714 4.640 0.001 0.000 0.229 251 D C -0.420 175.877 176.300 -0.004 0.000 1.170 251 D CA -0.184 53.815 54.000 -0.002 0.000 0.827 251 D CB -0.021 40.776 40.800 -0.005 0.000 0.973 251 D HN 0.058 nan 8.370 nan 0.000 0.496 252 D N 0.000 120.398 120.400 -0.003 0.000 6.856 252 D HA 0.000 4.640 4.640 0.001 0.000 0.175 252 D CA 0.000 53.998 54.000 -0.002 0.000 0.868 252 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 252 D HN 0.000 nan 8.370 nan 0.000 0.683