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 3a2v_1_J DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVCT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRSLDWW FCWDTPASRD DVEEARRYLR RAAEKPAKLL YEE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.233 177.300 -0.111 0.000 1.155 2 P CA 0.000 63.050 63.100 -0.084 0.000 0.800 2 P CB 0.000 31.653 31.700 -0.078 0.000 0.726 3 G N -0.325 108.389 108.800 -0.142 0.000 2.719 3 G HA2 0.516 4.473 3.960 -0.006 0.000 0.298 3 G HA3 0.516 4.473 3.960 -0.006 0.000 0.298 3 G C -1.345 173.485 174.900 -0.117 0.000 1.411 3 G CA -0.324 44.688 45.100 -0.147 0.000 0.991 3 G HN 0.015 nan 8.290 nan 0.000 0.509 4 S N 0.118 115.776 115.700 -0.070 0.000 2.537 4 S HA 0.718 5.185 4.470 -0.006 0.000 0.275 4 S C 0.206 174.800 174.600 -0.010 0.000 1.272 4 S CA -0.630 57.547 58.200 -0.038 0.000 1.050 4 S CB 0.073 63.258 63.200 -0.024 0.000 0.961 4 S HN 0.841 nan 8.310 nan 0.000 0.496 5 I N 1.855 122.436 120.570 0.019 0.000 2.828 5 I HA 0.700 4.867 4.170 -0.006 0.000 0.302 5 I C -2.612 173.571 176.117 0.109 0.000 1.101 5 I CA -2.820 58.544 61.300 0.106 0.000 1.031 5 I CB 1.727 39.822 38.000 0.157 0.000 1.231 5 I HN 0.376 nan 8.210 nan 0.000 0.427 6 P HA 0.320 nan 4.420 nan 0.000 0.271 6 P C -1.095 176.300 177.300 0.158 0.000 1.233 6 P CA -0.127 63.035 63.100 0.104 0.000 0.789 6 P CB 0.694 32.427 31.700 0.056 0.000 0.951 7 L N 0.425 121.712 121.223 0.107 0.000 2.354 7 L HA 0.467 4.804 4.340 -0.006 0.000 0.269 7 L C 0.591 177.516 176.870 0.091 0.000 1.005 7 L CA -1.342 53.556 54.840 0.097 0.000 0.819 7 L CB 1.559 43.652 42.059 0.057 0.000 1.311 7 L HN 0.254 nan 8.230 nan 0.000 0.423 8 I N 1.885 122.504 120.570 0.081 0.000 2.775 8 I HA 0.009 4.175 4.170 -0.006 0.000 0.290 8 I C 1.337 177.478 176.117 0.040 0.000 1.203 8 I CA 1.394 62.731 61.300 0.061 0.000 1.433 8 I CB 0.322 38.350 38.000 0.047 0.000 1.354 8 I HN 0.995 nan 8.210 nan 0.000 0.579 9 G N 4.053 112.870 108.800 0.028 0.000 2.217 9 G HA2 -0.225 3.732 3.960 -0.006 0.000 0.246 9 G HA3 -0.225 3.732 3.960 -0.006 0.000 0.246 9 G C 0.156 175.065 174.900 0.015 0.000 0.990 9 G CA -0.339 44.769 45.100 0.013 0.000 0.627 9 G HN 0.644 nan 8.290 nan 0.000 0.522 10 E N 0.432 120.649 120.200 0.028 0.000 2.343 10 E HA 0.435 4.781 4.350 -0.006 0.000 0.269 10 E C 0.706 177.327 176.600 0.035 0.000 1.047 10 E CA -0.776 55.640 56.400 0.026 0.000 0.874 10 E CB 0.873 30.588 29.700 0.025 0.000 1.033 10 E HN 0.347 nan 8.360 nan 0.000 0.409 11 R N 2.162 122.683 120.500 0.034 0.000 2.590 11 R HA 0.029 4.365 4.340 -0.006 0.000 0.274 11 R C -0.499 175.857 176.300 0.095 0.000 1.061 11 R CA -0.250 55.889 56.100 0.066 0.000 1.081 11 R CB 0.321 30.655 30.300 0.057 0.000 0.984 11 R HN 0.424 nan 8.270 nan 0.000 0.448 12 F N 6.319 126.272 119.950 0.006 0.000 2.572 12 F HA 0.161 4.684 4.527 -0.006 0.000 0.370 12 F C -1.714 174.094 175.800 0.014 0.000 1.103 12 F CA -1.544 56.461 58.000 0.008 0.000 1.286 12 F CB 0.512 39.549 39.000 0.062 0.000 1.105 12 F HN 0.511 nan 8.300 nan 0.000 0.583 13 P HA -0.079 nan 4.420 nan 0.000 0.261 13 P C -0.965 176.325 177.300 -0.017 0.000 1.183 13 P CA 0.234 63.184 63.100 -0.249 0.000 0.761 13 P CB 0.352 31.812 31.700 -0.400 0.000 0.785 14 E N 3.955 124.180 120.200 0.042 0.000 2.366 14 E HA 0.234 4.580 4.350 -0.006 0.000 0.266 14 E C -0.222 176.414 176.600 0.059 0.000 1.015 14 E CA 0.058 56.510 56.400 0.086 0.000 0.906 14 E CB 0.103 29.836 29.700 0.055 0.000 0.979 14 E HN 0.378 nan 8.360 nan 0.000 0.443 15 M N 1.740 121.394 119.600 0.091 0.000 2.471 15 M HA 0.407 4.883 4.480 -0.006 0.000 0.284 15 M C -1.235 175.095 176.300 0.049 0.000 1.203 15 M CA -0.952 54.384 55.300 0.059 0.000 0.915 15 M CB 1.864 34.504 32.600 0.066 0.000 1.734 15 M HN 0.245 nan 8.290 nan 0.000 0.485 16 E N 2.137 122.350 120.200 0.022 0.000 2.197 16 E HA 0.671 5.018 4.350 -0.006 0.000 0.281 16 E C -1.395 175.203 176.600 -0.002 0.000 0.995 16 E CA -0.881 55.520 56.400 0.002 0.000 0.808 16 E CB 1.889 31.587 29.700 -0.004 0.000 1.093 16 E HN 0.674 nan 8.360 nan 0.000 0.394 17 V N 0.898 120.800 119.914 -0.020 0.000 2.876 17 V HA 0.563 4.679 4.120 -0.006 0.000 0.312 17 V C -0.411 175.658 176.094 -0.042 0.000 1.085 17 V CA -0.788 61.500 62.300 -0.021 0.000 0.945 17 V CB 1.859 33.677 31.823 -0.007 0.000 1.017 17 V HN 0.589 nan 8.190 nan 0.000 0.428 18 T N 3.718 118.252 114.554 -0.033 0.000 2.744 18 T HA 0.625 4.972 4.350 -0.006 0.000 0.291 18 T C 0.335 175.016 174.700 -0.033 0.000 0.957 18 T CA 0.304 62.378 62.100 -0.043 0.000 1.002 18 T CB 0.825 69.664 68.868 -0.049 0.000 0.919 18 T HN 1.258 nan 8.240 nan 0.000 0.468 19 T N -0.764 113.767 114.554 -0.039 0.000 2.938 19 T HA 0.378 4.725 4.350 -0.006 0.000 0.285 19 T C 0.759 175.464 174.700 0.008 0.000 1.028 19 T CA -0.874 61.217 62.100 -0.015 0.000 1.005 19 T CB 1.327 70.154 68.868 -0.068 0.000 1.157 19 T HN 0.435 nan 8.240 nan 0.000 0.550 20 D N -1.357 119.072 120.400 0.047 0.000 2.363 20 D HA -0.041 4.596 4.640 -0.006 0.000 0.226 20 D C 0.983 177.404 176.300 0.201 0.000 1.020 20 D CA 0.660 54.710 54.000 0.083 0.000 0.892 20 D CB -0.627 40.247 40.800 0.124 0.000 0.900 20 D HN 0.849 nan 8.370 nan 0.000 0.531 21 H N -1.022 118.034 119.070 -0.024 0.000 2.705 21 H HA 0.437 4.989 4.556 -0.006 0.000 0.269 21 H C 0.883 176.183 175.328 -0.046 0.000 0.998 21 H CA -0.178 55.852 56.048 -0.029 0.000 1.193 21 H CB 1.123 30.872 29.762 -0.021 0.000 1.485 21 H HN 0.292 nan 8.280 nan 0.000 0.521 22 G N 0.538 109.373 108.800 0.057 0.000 2.343 22 G HA2 -0.112 3.844 3.960 -0.006 0.000 0.465 22 G HA3 -0.112 3.844 3.960 -0.006 0.000 0.465 22 G C -1.413 173.457 174.900 -0.051 0.000 1.282 22 G CA -0.805 44.291 45.100 -0.007 0.000 0.996 22 G HN 0.027 nan 8.290 nan 0.000 0.521 23 V N 1.215 121.095 119.914 -0.057 0.000 2.498 23 V HA 0.649 4.766 4.120 -0.006 0.000 0.279 23 V C 0.933 176.959 176.094 -0.112 0.000 1.048 23 V CA 0.284 62.541 62.300 -0.072 0.000 0.967 23 V CB 0.648 32.445 31.823 -0.044 0.000 0.988 23 V HN 1.039 nan 8.190 nan 0.000 0.473 24 I N 1.491 121.969 120.570 -0.154 0.000 2.969 24 I HA 0.681 4.847 4.170 -0.006 0.000 0.307 24 I C -0.716 175.326 176.117 -0.125 0.000 1.149 24 I CA -1.172 59.998 61.300 -0.216 0.000 1.008 24 I CB 2.273 39.940 38.000 -0.556 0.000 1.232 24 I HN 0.459 nan 8.210 nan 0.000 0.435 25 K N 4.082 124.434 120.400 -0.079 0.000 2.183 25 K HA 0.634 4.950 4.320 -0.006 0.000 0.274 25 K C -1.469 175.111 176.600 -0.033 0.000 1.009 25 K CA -0.601 55.669 56.287 -0.029 0.000 0.888 25 K CB 1.287 33.787 32.500 0.000 0.000 1.078 25 K HN 0.664 nan 8.250 nan 0.000 0.459 26 L N 6.200 127.432 121.223 0.014 0.000 2.331 26 L HA 0.419 4.756 4.340 -0.006 0.000 0.275 26 L C -1.573 175.410 176.870 0.188 0.000 1.022 26 L CA -2.124 52.741 54.840 0.042 0.000 0.812 26 L CB 1.905 44.006 42.059 0.071 0.000 1.257 26 L HN 0.626 nan 8.230 nan 0.000 0.435 27 P HA 0.027 nan 4.420 nan 0.000 0.249 27 P C 0.209 177.566 177.300 0.096 0.000 1.229 27 P CA 0.234 63.435 63.100 0.167 0.000 0.788 27 P CB 0.301 32.204 31.700 0.338 0.000 1.072 28 D N -0.303 120.133 120.400 0.061 0.000 2.158 28 D HA -0.227 4.410 4.640 -0.006 0.000 0.197 28 D C 1.857 178.125 176.300 -0.053 0.000 0.995 28 D CA 1.333 55.345 54.000 0.020 0.000 0.846 28 D CB -1.191 39.619 40.800 0.016 0.000 0.941 28 D HN 0.302 nan 8.370 nan 0.000 0.456 29 H N -1.128 117.799 119.070 -0.239 0.000 2.394 29 H HA -0.199 4.354 4.556 -0.005 0.000 0.297 29 H C 1.391 176.413 175.328 -0.510 0.000 1.113 29 H CA 1.780 57.567 56.048 -0.435 0.000 1.277 29 H CB -0.137 29.208 29.762 -0.695 0.000 1.370 29 H HN 0.334 nan 8.280 nan 0.000 0.506 30 Y N -1.989 118.234 120.300 -0.128 0.000 2.301 30 Y HA -0.005 4.542 4.550 -0.006 0.000 0.295 30 Y C 2.667 178.566 175.900 -0.001 0.000 1.126 30 Y CA 0.589 58.640 58.100 -0.083 0.000 1.154 30 Y CB -0.126 38.294 38.460 -0.066 0.000 1.075 30 Y HN -0.012 nan 8.280 nan 0.000 0.534 31 V N 0.310 120.320 119.914 0.160 0.000 2.282 31 V HA -0.351 3.766 4.120 -0.006 0.000 0.249 31 V C 2.381 178.498 176.094 0.038 0.000 1.057 31 V CA 2.389 64.748 62.300 0.099 0.000 1.032 31 V CB -1.151 30.721 31.823 0.081 0.000 0.645 31 V HN 0.588 nan 8.190 nan 0.000 0.447 32 S N -0.386 115.306 115.700 -0.013 0.000 2.500 32 S HA -0.211 4.255 4.470 -0.006 0.000 0.239 32 S C 1.610 176.182 174.600 -0.046 0.000 0.989 32 S CA 1.334 59.511 58.200 -0.039 0.000 0.951 32 S CB -0.373 62.785 63.200 -0.071 0.000 0.759 32 S HN 0.774 nan 8.310 nan 0.000 0.523 33 Q N 0.209 119.983 119.800 -0.044 0.000 2.282 33 Q HA 0.338 4.675 4.340 -0.006 0.000 0.206 33 Q C 1.079 177.111 176.000 0.053 0.000 0.878 33 Q CA 0.122 55.914 55.803 -0.018 0.000 0.944 33 Q CB 0.432 29.143 28.738 -0.044 0.000 1.100 33 Q HN 0.708 nan 8.270 nan 0.000 0.509 34 G N 2.079 110.923 108.800 0.073 0.000 2.225 34 G HA2 -0.256 3.701 3.960 -0.006 0.000 0.267 34 G HA3 -0.256 3.701 3.960 -0.006 0.000 0.267 34 G C -0.149 174.859 174.900 0.179 0.000 1.024 34 G CA 0.284 45.448 45.100 0.106 0.000 0.784 34 G HN 0.042 nan 8.290 nan 0.000 0.507 35 K N -0.790 119.742 120.400 0.219 0.000 2.182 35 K HA 0.406 4.723 4.320 -0.006 0.000 0.262 35 K C 0.094 176.921 176.600 0.378 0.000 0.957 35 K CA -0.821 55.652 56.287 0.309 0.000 0.842 35 K CB 1.128 33.817 32.500 0.316 0.000 1.099 35 K HN 0.161 nan 8.250 nan 0.000 0.438 36 W N 3.060 124.424 121.300 0.107 0.000 2.126 36 W HA 0.211 4.867 4.660 -0.006 0.000 0.346 36 W C 0.535 177.091 176.519 0.061 0.000 1.279 36 W CA -0.027 57.349 57.345 0.053 0.000 1.259 36 W CB 0.047 29.505 29.460 -0.003 0.000 1.133 36 W HN 0.456 nan 8.180 nan 0.000 0.592 37 F N -0.999 118.939 119.950 -0.020 0.000 2.613 37 F HA 0.756 5.280 4.527 -0.005 0.000 0.310 37 F C -1.355 174.346 175.800 -0.166 0.000 1.085 37 F CA -1.748 56.085 58.000 -0.279 0.000 0.945 37 F CB 0.685 39.174 39.000 -0.852 0.000 1.298 37 F HN -0.072 nan 8.300 nan 0.000 0.455 38 V N 3.907 123.769 119.914 -0.086 0.000 2.347 38 V HA 0.358 4.474 4.120 -0.006 0.000 0.280 38 V C -0.392 175.699 176.094 -0.005 0.000 1.021 38 V CA -0.604 61.636 62.300 -0.101 0.000 0.847 38 V CB 1.288 33.005 31.823 -0.177 0.000 0.990 38 V HN 0.837 nan 8.190 nan 0.000 0.444 39 L N 7.513 128.800 121.223 0.107 0.000 2.264 39 L HA 0.710 5.046 4.340 -0.006 0.000 0.289 39 L C -0.625 176.390 176.870 0.242 0.000 1.044 39 L CA -0.262 54.678 54.840 0.166 0.000 0.807 39 L CB 0.622 42.827 42.059 0.243 0.000 1.192 39 L HN 0.687 nan 8.230 nan 0.000 0.425 40 F N 2.650 122.551 119.950 -0.081 0.000 2.593 40 F HA 0.867 5.391 4.527 -0.005 0.000 0.320 40 F C -0.515 175.329 175.800 0.074 0.000 1.060 40 F CA -0.698 57.279 58.000 -0.039 0.000 0.940 40 F CB 1.513 40.369 39.000 -0.240 0.000 1.268 40 F HN 0.428 nan 8.300 nan 0.000 0.475 41 S N 0.545 116.347 115.700 0.169 0.000 2.600 41 S HA 0.726 5.193 4.470 -0.006 0.000 0.300 41 S C -1.400 173.392 174.600 0.319 0.000 1.087 41 S CA -0.565 57.716 58.200 0.135 0.000 0.965 41 S CB 1.666 64.963 63.200 0.162 0.000 1.089 41 S HN 1.195 nan 8.310 nan 0.000 0.496 42 H N -0.939 118.247 119.070 0.193 0.000 2.961 42 H HA 0.502 5.054 4.556 -0.005 0.000 0.371 42 H C -2.989 172.429 175.328 0.150 0.000 1.190 42 H CA -1.942 54.254 56.048 0.246 0.000 1.138 42 H CB 0.979 30.998 29.762 0.428 0.000 1.816 42 H HN 0.367 nan 8.280 nan 0.000 0.551 43 P HA 0.023 nan 4.420 nan 0.000 0.216 43 P C 0.083 177.285 177.300 -0.164 0.000 1.153 43 P CA 1.731 64.822 63.100 -0.014 0.000 0.848 43 P CB 0.350 32.046 31.700 -0.007 0.000 0.787 44 A N -0.740 121.991 122.820 -0.148 0.000 2.512 44 A HA 0.384 4.700 4.320 -0.006 0.000 0.294 44 A C -1.232 176.136 177.584 -0.360 0.000 1.054 44 A CA -0.646 51.236 52.037 -0.258 0.000 0.756 44 A CB 0.591 19.331 19.000 -0.433 0.000 1.293 44 A HN -0.174 nan 8.150 nan 0.000 0.395 45 D N 0.663 120.727 120.400 -0.561 0.000 2.443 45 D HA 0.316 4.952 4.640 -0.006 0.000 0.234 45 D C 0.505 176.158 176.300 -1.078 0.000 1.172 45 D CA 1.033 54.150 54.000 -1.472 0.000 0.878 45 D CB -0.237 40.063 40.800 -0.833 0.000 1.204 45 D HN 0.584 nan 8.370 nan 0.000 0.453 46 F N -1.888 117.090 119.950 -1.621 0.000 3.074 46 F HA -0.274 4.250 4.527 -0.005 0.000 0.289 46 F C 0.721 176.251 175.800 -0.451 0.000 0.863 46 F CA 0.788 58.345 58.000 -0.738 0.000 1.121 46 F CB -1.908 36.790 39.000 -0.504 0.000 1.169 46 F HN 0.324 nan 8.300 nan 0.000 0.570 47 T N -3.066 111.315 114.554 -0.288 0.000 2.908 47 T HA 0.575 4.921 4.350 -0.006 0.000 0.290 47 T C -1.444 173.261 174.700 0.009 0.000 1.034 47 T CA -1.528 60.504 62.100 -0.114 0.000 1.010 47 T CB 2.934 71.730 68.868 -0.120 0.000 1.068 47 T HN -0.207 nan 8.240 nan 0.000 0.481 48 P HA -0.008 nan 4.420 nan 0.000 0.217 48 P C 1.689 179.068 177.300 0.132 0.000 1.154 48 P CA 0.539 63.687 63.100 0.081 0.000 0.841 48 P CB -0.110 31.620 31.700 0.051 0.000 0.788 49 V N 0.494 120.479 119.914 0.119 0.000 2.358 49 V HA -0.228 3.889 4.120 -0.006 0.000 0.246 49 V C 2.932 179.158 176.094 0.220 0.000 1.047 49 V CA 1.970 64.355 62.300 0.142 0.000 1.035 49 V CB -1.577 30.318 31.823 0.120 0.000 0.658 49 V HN 0.154 nan 8.190 nan 0.000 0.452 50 C N -0.204 119.255 119.300 0.265 0.000 2.413 50 C HA -0.190 4.267 4.460 -0.006 0.000 0.276 50 C C 2.977 178.305 174.990 0.563 0.000 1.236 50 C CA 1.696 60.970 59.018 0.426 0.000 1.735 50 C CB -1.447 26.506 27.740 0.353 0.000 2.031 50 C HN 0.610 nan 8.230 nan 0.000 0.474 51 T N 1.254 116.116 114.554 0.513 0.000 2.684 51 T HA -0.221 4.126 4.350 -0.006 0.000 0.267 51 T C 1.951 176.815 174.700 0.274 0.000 1.036 51 T CA 2.539 64.879 62.100 0.400 0.000 1.148 51 T CB -0.750 68.327 68.868 0.349 0.000 0.863 51 T HN 0.854 nan 8.240 nan 0.000 0.436 52 T N 1.017 115.711 114.554 0.233 0.000 2.720 52 T HA -0.144 4.203 4.350 -0.006 0.000 0.268 52 T C 1.751 176.545 174.700 0.155 0.000 1.037 52 T CA 1.474 63.673 62.100 0.165 0.000 1.144 52 T CB -0.434 68.506 68.868 0.119 0.000 0.864 52 T HN 0.503 nan 8.240 nan 0.000 0.444 53 E N 0.185 120.514 120.200 0.214 0.000 2.072 53 E HA 0.012 4.358 4.350 -0.006 0.000 0.191 53 E C 1.887 178.642 176.600 0.258 0.000 0.985 53 E CA 0.993 57.495 56.400 0.171 0.000 0.801 53 E CB -0.296 29.545 29.700 0.235 0.000 0.750 53 E HN 0.513 nan 8.360 nan 0.000 0.452 54 F N 0.622 120.714 119.950 0.236 0.000 2.134 54 F HA -0.207 4.317 4.527 -0.005 0.000 0.299 54 F C 2.315 178.213 175.800 0.163 0.000 1.097 54 F CA 0.825 58.963 58.000 0.230 0.000 1.264 54 F CB -0.505 38.410 39.000 -0.142 0.000 1.001 54 F HN -0.124 nan 8.300 nan 0.000 0.479 55 V N -1.328 118.720 119.914 0.223 0.000 2.343 55 V HA -0.303 3.813 4.120 -0.006 0.000 0.247 55 V C 2.515 178.673 176.094 0.106 0.000 1.051 55 V CA 2.054 64.433 62.300 0.131 0.000 1.036 55 V CB -0.905 30.979 31.823 0.101 0.000 0.654 55 V HN 0.400 nan 8.190 nan 0.000 0.451 56 S N -0.727 115.005 115.700 0.053 0.000 2.356 56 S HA -0.170 4.297 4.470 -0.006 0.000 0.223 56 S C 1.881 176.437 174.600 -0.074 0.000 1.032 56 S CA 1.681 59.842 58.200 -0.065 0.000 1.005 56 S CB -0.405 62.677 63.200 -0.196 0.000 0.867 56 S HN 0.516 nan 8.310 nan 0.000 0.449 57 F N 1.767 121.683 119.950 -0.056 0.000 2.102 57 F HA -0.004 4.520 4.527 -0.005 0.000 0.298 57 F C 2.651 178.560 175.800 0.182 0.000 1.105 57 F CA 1.005 58.965 58.000 -0.068 0.000 1.239 57 F CB -0.655 38.105 39.000 -0.401 0.000 0.991 57 F HN 0.284 nan 8.300 nan 0.000 0.474 58 A N 0.047 123.142 122.820 0.458 0.000 1.908 58 A HA -0.196 4.121 4.320 -0.006 0.000 0.218 58 A C 2.266 180.006 177.584 0.260 0.000 1.181 58 A CA 1.416 53.664 52.037 0.351 0.000 0.627 58 A CB -0.497 18.604 19.000 0.168 0.000 0.818 58 A HN 0.154 nan 8.150 nan 0.000 0.445 59 R N -0.423 120.182 120.500 0.175 0.000 2.152 59 R HA -0.014 4.323 4.340 -0.006 0.000 0.232 59 R C 1.579 177.961 176.300 0.137 0.000 1.117 59 R CA 1.226 57.400 56.100 0.124 0.000 0.981 59 R CB -0.424 29.914 30.300 0.064 0.000 0.870 59 R HN 0.557 nan 8.270 nan 0.000 0.451 60 R N -0.695 119.905 120.500 0.166 0.000 2.359 60 R HA 0.034 4.371 4.340 -0.006 0.000 0.231 60 R C 1.287 177.770 176.300 0.304 0.000 0.913 60 R CA -0.166 56.010 56.100 0.127 0.000 1.075 60 R CB -0.043 30.263 30.300 0.010 0.000 1.087 60 R HN 0.145 nan 8.270 nan 0.000 0.515 61 Y N 1.726 122.176 120.300 0.251 0.000 2.181 61 Y HA -0.220 4.327 4.550 -0.005 0.000 0.288 61 Y C 1.768 177.803 175.900 0.225 0.000 1.146 61 Y CA 1.689 59.971 58.100 0.303 0.000 1.164 61 Y CB 0.183 38.807 38.460 0.274 0.000 0.982 61 Y HN -0.061 nan 8.280 nan 0.000 0.515 62 E N 0.369 120.659 120.200 0.149 0.000 2.110 62 E HA -0.171 4.176 4.350 -0.006 0.000 0.193 62 E C 1.816 178.394 176.600 -0.036 0.000 0.988 62 E CA 1.528 57.935 56.400 0.013 0.000 0.804 62 E CB -0.359 29.382 29.700 0.067 0.000 0.745 62 E HN 0.503 nan 8.360 nan 0.000 0.458 63 D N -0.791 119.583 120.400 -0.043 0.000 2.117 63 D HA -0.124 4.512 4.640 -0.006 0.000 0.198 63 D C 1.686 177.842 176.300 -0.240 0.000 0.982 63 D CA 0.764 54.674 54.000 -0.151 0.000 0.828 63 D CB -0.304 40.342 40.800 -0.257 0.000 0.967 63 D HN 0.213 nan 8.370 nan 0.000 0.464 64 F N 1.276 121.138 119.950 -0.146 0.000 2.134 64 F HA -0.137 4.387 4.527 -0.005 0.000 0.299 64 F C 2.652 178.346 175.800 -0.176 0.000 1.097 64 F CA 0.848 58.750 58.000 -0.162 0.000 1.264 64 F CB -0.149 38.767 39.000 -0.140 0.000 1.001 64 F HN -0.094 nan 8.300 nan 0.000 0.479 65 Q N 0.232 119.985 119.800 -0.078 0.000 2.084 65 Q HA -0.178 4.159 4.340 -0.006 0.000 0.202 65 Q C 2.291 178.256 176.000 -0.057 0.000 0.978 65 Q CA 1.277 57.002 55.803 -0.130 0.000 0.844 65 Q CB -0.466 28.128 28.738 -0.240 0.000 0.898 65 Q HN 0.457 nan 8.270 nan 0.000 0.426 66 R N 0.300 120.768 120.500 -0.053 0.000 2.159 66 R HA -0.057 4.280 4.340 -0.006 0.000 0.237 66 R C 2.069 178.348 176.300 -0.036 0.000 1.131 66 R CA 0.786 56.866 56.100 -0.033 0.000 0.982 66 R CB -0.125 30.160 30.300 -0.025 0.000 0.868 66 R HN 0.214 nan 8.270 nan 0.000 0.453 67 L N -0.644 120.548 121.223 -0.051 0.000 2.591 67 L HA 0.207 4.544 4.340 -0.006 0.000 0.228 67 L C 0.928 177.752 176.870 -0.077 0.000 1.133 67 L CA 0.199 54.989 54.840 -0.082 0.000 0.880 67 L CB 0.213 42.197 42.059 -0.125 0.000 1.033 67 L HN 0.367 nan 8.230 nan 0.000 0.450 68 G N 1.098 109.887 108.800 -0.019 0.000 2.246 68 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.273 68 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.273 68 G C -0.152 174.797 174.900 0.081 0.000 1.055 68 G CA 0.114 45.234 45.100 0.033 0.000 0.851 68 G HN 0.137 nan 8.290 nan 0.000 0.500 69 V N 0.560 120.521 119.914 0.078 0.000 2.448 69 V HA 0.459 4.575 4.120 -0.006 0.000 0.295 69 V C -0.081 176.063 176.094 0.084 0.000 1.025 69 V CA -1.166 61.215 62.300 0.134 0.000 0.859 69 V CB 1.831 33.763 31.823 0.182 0.000 0.988 69 V HN 0.281 nan 8.190 nan 0.000 0.431 70 D N 3.468 123.900 120.400 0.053 0.000 2.294 70 D HA 0.592 5.228 4.640 -0.006 0.000 0.250 70 D C -0.459 175.736 176.300 -0.176 0.000 1.058 70 D CA -0.123 53.870 54.000 -0.012 0.000 0.950 70 D CB 2.144 42.957 40.800 0.020 0.000 1.158 70 D HN 0.295 nan 8.370 nan 0.000 0.453 71 L N 1.606 122.719 121.223 -0.183 0.000 2.346 71 L HA 0.606 4.943 4.340 -0.006 0.000 0.274 71 L C -0.247 176.470 176.870 -0.255 0.000 1.007 71 L CA -0.786 53.800 54.840 -0.423 0.000 0.818 71 L CB 2.184 43.713 42.059 -0.883 0.000 1.284 71 L HN 0.200 nan 8.230 nan 0.000 0.424 72 I N 1.102 121.517 120.570 -0.258 0.000 2.610 72 I HA 0.552 4.718 4.170 -0.006 0.000 0.289 72 I C -0.019 175.884 176.117 -0.356 0.000 1.163 72 I CA -0.176 61.031 61.300 -0.155 0.000 1.044 72 I CB 1.850 39.792 38.000 -0.097 0.000 1.251 72 I HN 0.643 nan 8.210 nan 0.000 0.424 73 G N 6.990 115.566 108.800 -0.374 0.000 2.557 73 G HA2 0.631 4.587 3.960 -0.006 0.000 0.292 73 G HA3 0.631 4.587 3.960 -0.006 0.000 0.292 73 G C -1.354 173.388 174.900 -0.263 0.000 1.237 73 G CA -0.489 44.193 45.100 -0.696 0.000 0.978 73 G HN 0.522 nan 8.290 nan 0.000 0.498 74 L N 0.302 121.440 121.223 -0.142 0.000 2.705 74 L HA 0.600 4.937 4.340 -0.006 0.000 0.260 74 L C -0.665 176.165 176.870 -0.065 0.000 0.921 74 L CA -0.399 54.423 54.840 -0.029 0.000 0.948 74 L CB 1.122 43.177 42.059 -0.007 0.000 1.427 74 L HN 1.033 nan 8.230 nan 0.000 0.432 75 S N 2.590 118.259 115.700 -0.051 0.000 2.671 75 S HA 0.569 5.036 4.470 -0.006 0.000 0.277 75 S C 0.584 175.181 174.600 -0.005 0.000 1.165 75 S CA -0.020 58.069 58.200 -0.184 0.000 0.822 75 S CB 1.617 64.471 63.200 -0.578 0.000 1.150 75 S HN 1.132 nan 8.310 nan 0.000 0.479 76 V N -1.400 118.507 119.914 -0.011 0.000 3.630 76 V HA 0.269 4.386 4.120 -0.006 0.000 0.273 76 V C 0.048 176.133 176.094 -0.015 0.000 1.248 76 V CA 0.129 62.427 62.300 -0.003 0.000 1.170 76 V CB -1.482 30.328 31.823 -0.023 0.000 0.899 76 V HN 0.701 nan 8.190 nan 0.000 0.457 77 D N 2.034 122.426 120.400 -0.013 0.000 2.358 77 D HA 0.301 4.938 4.640 -0.006 0.000 0.244 77 D C 0.663 176.790 176.300 -0.289 0.000 1.163 77 D CA 0.661 54.607 54.000 -0.091 0.000 0.945 77 D CB 1.667 42.436 40.800 -0.051 0.000 1.152 77 D HN 0.557 nan 8.370 nan 0.000 0.451 78 S N -0.991 114.552 115.700 -0.263 0.000 2.645 78 S HA 0.107 4.574 4.470 -0.006 0.000 0.266 78 S C 1.555 175.802 174.600 -0.588 0.000 1.258 78 S CA -0.511 57.511 58.200 -0.297 0.000 0.990 78 S CB 1.162 64.355 63.200 -0.011 0.000 0.967 78 S HN 0.362 nan 8.310 nan 0.000 0.556 79 V N -0.970 118.600 119.914 -0.574 0.000 2.490 79 V HA -0.092 4.024 4.120 -0.006 0.000 0.250 79 V C 1.855 177.705 176.094 -0.406 0.000 1.061 79 V CA 1.544 63.531 62.300 -0.521 0.000 1.064 79 V CB -1.698 29.809 31.823 -0.526 0.000 0.670 79 V HN 0.815 nan 8.190 nan 0.000 0.461 80 F N 1.314 121.247 119.950 -0.028 0.000 2.113 80 F HA -0.060 4.465 4.527 -0.004 0.000 0.297 80 F C 2.895 178.745 175.800 0.083 0.000 1.103 80 F CA 1.686 59.706 58.000 0.034 0.000 1.248 80 F CB -1.091 37.922 39.000 0.022 0.000 0.999 80 F HN 0.061 nan 8.300 nan 0.000 0.475 81 S N -0.746 115.068 115.700 0.190 0.000 2.365 81 S HA -0.233 4.234 4.470 -0.006 0.000 0.225 81 S C 1.870 176.639 174.600 0.281 0.000 1.039 81 S CA 1.543 59.872 58.200 0.215 0.000 1.033 81 S CB -0.476 62.776 63.200 0.087 0.000 0.887 81 S HN 0.373 nan 8.310 nan 0.000 0.447 82 H N 0.952 120.093 119.070 0.119 0.000 2.319 82 H HA 0.034 4.587 4.556 -0.004 0.000 0.299 82 H C 2.125 177.516 175.328 0.105 0.000 1.092 82 H CA 1.175 57.292 56.048 0.115 0.000 1.302 82 H CB -0.718 29.069 29.762 0.042 0.000 1.373 82 H HN 0.386 nan 8.280 nan 0.000 0.497 83 I N 0.428 121.136 120.570 0.231 0.000 2.252 83 I HA -0.207 3.960 4.170 -0.006 0.000 0.245 83 I C 2.252 178.492 176.117 0.205 0.000 1.102 83 I CA 0.937 62.339 61.300 0.169 0.000 1.385 83 I CB -0.103 37.984 38.000 0.145 0.000 1.064 83 I HN 0.049 nan 8.210 nan 0.000 0.414 84 K N 0.008 120.584 120.400 0.293 0.000 2.057 84 K HA -0.228 4.088 4.320 -0.006 0.000 0.207 84 K C 1.792 178.664 176.600 0.455 0.000 1.049 84 K CA 1.353 57.877 56.287 0.396 0.000 0.931 84 K CB -0.689 32.104 32.500 0.488 0.000 0.714 84 K HN 0.413 nan 8.250 nan 0.000 0.440 85 W N 2.614 123.900 121.300 -0.024 0.000 2.381 85 W HA -0.109 4.548 4.660 -0.005 0.000 0.301 85 W C 1.739 178.143 176.519 -0.191 0.000 1.205 85 W CA 1.260 58.261 57.345 -0.573 0.000 1.285 85 W CB -0.198 28.733 29.460 -0.882 0.000 1.133 85 W HN 0.005 nan 8.180 nan 0.000 0.521 86 K N 0.001 120.334 120.400 -0.111 0.000 2.103 86 K HA -0.204 4.112 4.320 -0.006 0.000 0.207 86 K C 1.890 178.461 176.600 -0.048 0.000 1.048 86 K CA 1.980 58.142 56.287 -0.208 0.000 0.930 86 K CB -0.346 32.059 32.500 -0.159 0.000 0.716 86 K HN 0.235 nan 8.250 nan 0.000 0.444 87 E N -0.214 120.037 120.200 0.085 0.000 2.077 87 E HA -0.231 4.116 4.350 -0.006 0.000 0.193 87 E C 1.751 178.460 176.600 0.181 0.000 0.989 87 E CA 1.221 57.693 56.400 0.120 0.000 0.800 87 E CB -0.177 29.627 29.700 0.172 0.000 0.746 87 E HN 0.403 nan 8.360 nan 0.000 0.452 88 W N 1.550 122.938 121.300 0.147 0.000 2.335 88 W HA -0.198 4.459 4.660 -0.005 0.000 0.311 88 W C 1.889 178.516 176.519 0.180 0.000 1.213 88 W CA 1.549 59.062 57.345 0.279 0.000 1.274 88 W CB -0.149 29.543 29.460 0.386 0.000 1.148 88 W HN -0.052 nan 8.180 nan 0.000 0.498 89 I N 0.177 120.910 120.570 0.272 0.000 2.179 89 I HA -0.305 3.861 4.170 -0.006 0.000 0.242 89 I C 2.456 178.520 176.117 -0.088 0.000 1.088 89 I CA 1.999 63.342 61.300 0.072 0.000 1.357 89 I CB -0.790 37.122 38.000 -0.147 0.000 1.051 89 I HN 0.099 nan 8.210 nan 0.000 0.409 90 E N 0.994 121.140 120.200 -0.090 0.000 2.051 90 E HA -0.301 4.046 4.350 -0.006 0.000 0.192 90 E C 2.303 178.811 176.600 -0.153 0.000 0.991 90 E CA 1.255 57.592 56.400 -0.105 0.000 0.799 90 E CB 0.051 29.702 29.700 -0.082 0.000 0.748 90 E HN 0.138 nan 8.360 nan 0.000 0.449 91 R N 0.169 120.553 120.500 -0.194 0.000 2.070 91 R HA -0.129 4.208 4.340 -0.006 0.000 0.233 91 R C 2.063 178.038 176.300 -0.541 0.000 1.137 91 R CA 2.172 58.060 56.100 -0.352 0.000 0.945 91 R CB -0.503 29.562 30.300 -0.392 0.000 0.845 91 R HN 0.411 nan 8.270 nan 0.000 0.430 92 H N -1.560 117.171 119.070 -0.564 0.000 2.547 92 H HA 0.202 4.754 4.556 -0.006 0.000 0.272 92 H C 1.562 176.667 175.328 -0.371 0.000 0.971 92 H CA 1.305 56.979 56.048 -0.623 0.000 1.245 92 H CB 0.651 29.639 29.762 -1.290 0.000 1.440 92 H HN 0.224 nan 8.280 nan 0.000 0.540 93 I N -0.985 119.470 120.570 -0.192 0.000 4.139 93 I HA 0.135 4.302 4.170 -0.006 0.000 0.320 93 I C 1.377 177.458 176.117 -0.061 0.000 1.290 93 I CA 0.553 61.815 61.300 -0.063 0.000 1.253 93 I CB 0.990 39.001 38.000 0.020 0.000 1.122 93 I HN 0.245 nan 8.210 nan 0.000 0.421 94 G N 1.885 110.627 108.800 -0.096 0.000 2.136 94 G HA2 -0.197 3.760 3.960 -0.006 0.000 0.242 94 G HA3 -0.197 3.760 3.960 -0.006 0.000 0.242 94 G C 0.005 174.872 174.900 -0.054 0.000 0.989 94 G CA -0.000 45.053 45.100 -0.079 0.000 0.682 94 G HN 0.155 nan 8.290 nan 0.000 0.522 95 V N 0.370 120.252 119.914 -0.054 0.000 2.448 95 V HA 0.599 4.715 4.120 -0.006 0.000 0.295 95 V C 0.604 176.655 176.094 -0.072 0.000 1.025 95 V CA -0.930 61.346 62.300 -0.041 0.000 0.859 95 V CB 1.661 33.475 31.823 -0.014 0.000 0.988 95 V HN 0.469 nan 8.190 nan 0.000 0.431 96 R N 5.067 125.523 120.500 -0.072 0.000 2.234 96 R HA 0.422 4.758 4.340 -0.006 0.000 0.324 96 R C -0.604 175.601 176.300 -0.158 0.000 1.054 96 R CA -0.480 55.557 56.100 -0.106 0.000 0.912 96 R CB 0.529 30.780 30.300 -0.081 0.000 1.030 96 R HN 0.542 nan 8.270 nan 0.000 0.455 97 I N 8.693 129.121 120.570 -0.237 0.000 2.322 97 I HA 0.162 4.328 4.170 -0.006 0.000 0.292 97 I C -1.469 174.372 176.117 -0.459 0.000 1.060 97 I CA -2.617 58.437 61.300 -0.409 0.000 1.309 97 I CB 1.050 38.746 38.000 -0.506 0.000 1.415 97 I HN 0.681 nan 8.210 nan 0.000 0.492 98 P HA 0.034 nan 4.420 nan 0.000 0.239 98 P C 0.059 177.251 177.300 -0.180 0.000 1.188 98 P CA 0.468 63.344 63.100 -0.372 0.000 0.794 98 P CB 0.166 31.491 31.700 -0.625 0.000 0.937 99 F N 0.447 120.300 119.950 -0.163 0.000 2.403 99 F HA 0.786 5.310 4.527 -0.006 0.000 0.326 99 F C -2.651 172.966 175.800 -0.305 0.000 1.081 99 F CA -3.819 54.124 58.000 -0.095 0.000 1.041 99 F CB -0.647 38.328 39.000 -0.041 0.000 1.234 99 F HN -0.318 nan 8.300 nan 0.000 0.503 100 P HA 0.341 nan 4.420 nan 0.000 0.274 100 P C -0.799 176.403 177.300 -0.163 0.000 1.231 100 P CA -0.086 62.637 63.100 -0.628 0.000 0.790 100 P CB 1.564 32.962 31.700 -0.504 0.000 0.951 101 I N 2.005 122.468 120.570 -0.178 0.000 2.436 101 I HA 0.359 4.526 4.170 -0.006 0.000 0.289 101 I C 0.598 176.696 176.117 -0.032 0.000 1.010 101 I CA -1.155 60.063 61.300 -0.137 0.000 1.098 101 I CB 1.530 39.274 38.000 -0.427 0.000 1.266 101 I HN 0.145 nan 8.210 nan 0.000 0.434 102 I N 4.961 125.532 120.570 0.002 0.000 2.588 102 I HA 0.207 4.374 4.170 -0.006 0.000 0.283 102 I C 0.731 176.986 176.117 0.230 0.000 1.119 102 I CA 0.241 61.582 61.300 0.068 0.000 1.419 102 I CB 0.862 38.879 38.000 0.028 0.000 1.394 102 I HN 0.660 nan 8.210 nan 0.000 0.562 103 A N 4.633 127.546 122.820 0.156 0.000 2.249 103 A HA 0.391 4.708 4.320 -0.006 0.000 0.314 103 A C -0.317 177.268 177.584 0.002 0.000 1.290 103 A CA -0.315 51.751 52.037 0.049 0.000 0.893 103 A CB 0.346 19.249 19.000 -0.161 0.000 1.165 103 A HN 0.721 nan 8.150 nan 0.000 0.530 104 D N 3.205 123.609 120.400 0.007 0.000 2.886 104 D HA 0.342 4.979 4.640 -0.006 0.000 0.355 104 D C -2.747 173.543 176.300 -0.016 0.000 1.274 104 D CA -1.616 52.384 54.000 -0.000 0.000 0.836 104 D CB 0.646 41.457 40.800 0.018 0.000 1.109 104 D HN 0.227 nan 8.370 nan 0.000 0.488 105 P HA 0.147 nan 4.420 nan 0.000 0.271 105 P C 0.148 177.433 177.300 -0.025 0.000 1.216 105 P CA 0.164 63.246 63.100 -0.030 0.000 0.776 105 P CB 1.089 32.773 31.700 -0.026 0.000 0.881 106 Q N 1.685 121.466 119.800 -0.031 0.000 3.148 106 Q HA -0.161 4.175 4.340 -0.006 0.000 0.170 106 Q C 1.133 177.120 176.000 -0.023 0.000 0.743 106 Q CA 1.646 57.434 55.803 -0.026 0.000 1.127 106 Q CB -2.603 26.125 28.738 -0.017 0.000 0.919 106 Q HN 0.927 nan 8.270 nan 0.000 1.094 107 G N 0.128 108.916 108.800 -0.019 0.000 2.249 107 G HA2 -0.382 3.575 3.960 -0.006 0.000 0.273 107 G HA3 -0.382 3.575 3.960 -0.006 0.000 0.273 107 G C 0.767 175.668 174.900 0.001 0.000 1.036 107 G CA 1.575 46.671 45.100 -0.007 0.000 0.824 107 G HN 0.421 nan 8.290 nan 0.000 0.504 108 T N -0.375 114.178 114.554 -0.002 0.000 2.708 108 T HA -0.111 4.236 4.350 -0.006 0.000 0.266 108 T C 2.594 177.294 174.700 0.000 0.000 1.037 108 T CA 1.667 63.766 62.100 -0.003 0.000 1.146 108 T CB -0.106 68.759 68.868 -0.005 0.000 0.865 108 T HN 0.306 nan 8.240 nan 0.000 0.435 109 V N 1.712 121.630 119.914 0.007 0.000 2.307 109 V HA -0.119 3.998 4.120 -0.006 0.000 0.245 109 V C 2.931 179.037 176.094 0.020 0.000 1.045 109 V CA 1.554 63.861 62.300 0.011 0.000 1.024 109 V CB -1.278 30.562 31.823 0.029 0.000 0.651 109 V HN 0.523 nan 8.190 nan 0.000 0.449 110 A N 0.054 122.899 122.820 0.040 0.000 1.917 110 A HA -0.272 4.044 4.320 -0.006 0.000 0.219 110 A C 2.380 180.011 177.584 0.078 0.000 1.182 110 A CA 2.108 54.191 52.037 0.076 0.000 0.633 110 A CB -0.536 18.506 19.000 0.070 0.000 0.819 110 A HN 0.513 nan 8.150 nan 0.000 0.448 111 R N -1.420 119.105 120.500 0.042 0.000 2.092 111 R HA -0.046 4.291 4.340 -0.006 0.000 0.231 111 R C 2.439 178.750 176.300 0.018 0.000 1.119 111 R CA 1.421 57.541 56.100 0.032 0.000 0.970 111 R CB -0.214 30.092 30.300 0.011 0.000 0.864 111 R HN 0.476 nan 8.270 nan 0.000 0.440 112 R N 0.450 120.945 120.500 -0.008 0.000 2.148 112 R HA 0.011 4.347 4.340 -0.006 0.000 0.227 112 R C 1.497 177.754 176.300 -0.071 0.000 1.103 112 R CA 0.876 56.945 56.100 -0.050 0.000 0.983 112 R CB 0.140 30.391 30.300 -0.082 0.000 0.874 112 R HN 0.172 nan 8.270 nan 0.000 0.451 113 L N -1.058 120.152 121.223 -0.022 0.000 2.607 113 L HA 0.309 4.646 4.340 -0.006 0.000 0.228 113 L C 0.832 177.892 176.870 0.315 0.000 1.123 113 L CA 0.215 55.078 54.840 0.039 0.000 0.890 113 L CB 0.615 42.626 42.059 -0.079 0.000 1.103 113 L HN 0.360 nan 8.230 nan 0.000 0.468 114 G N 1.001 109.923 108.800 0.204 0.000 2.246 114 G HA2 -0.281 3.676 3.960 -0.006 0.000 0.273 114 G HA3 -0.281 3.676 3.960 -0.006 0.000 0.273 114 G C 0.568 175.673 174.900 0.341 0.000 1.055 114 G CA 0.224 45.442 45.100 0.196 0.000 0.851 114 G HN 0.366 nan 8.290 nan 0.000 0.500 115 L N -0.831 120.597 121.223 0.342 0.000 2.592 115 L HA 0.260 4.597 4.340 -0.006 0.000 0.227 115 L C 0.853 177.918 176.870 0.326 0.000 1.127 115 L CA -0.125 54.944 54.840 0.380 0.000 0.884 115 L CB 0.071 42.322 42.059 0.320 0.000 1.065 115 L HN 0.161 nan 8.230 nan 0.000 0.457 116 L N 0.996 122.389 121.223 0.285 0.000 2.270 116 L HA 0.275 4.611 4.340 -0.006 0.000 0.286 116 L C 0.390 177.416 176.870 0.260 0.000 1.059 116 L CA 0.410 55.380 54.840 0.215 0.000 0.839 116 L CB -0.228 41.893 42.059 0.102 0.000 1.221 116 L HN 0.188 nan 8.230 nan 0.000 0.431 117 H N 1.401 120.492 119.070 0.035 0.000 2.760 117 H HA 0.365 4.917 4.556 -0.006 0.000 0.301 117 H C 0.589 175.925 175.328 0.013 0.000 1.498 117 H CA -0.512 55.541 56.048 0.009 0.000 1.525 117 H CB 1.432 31.199 29.762 0.007 0.000 1.771 117 H HN 0.553 nan 8.280 nan 0.000 0.827 118 A N 0.062 122.960 122.820 0.130 0.000 2.169 118 A HA -0.058 4.259 4.320 -0.006 0.000 0.212 118 A C 1.781 179.407 177.584 0.070 0.000 1.153 118 A CA 0.672 52.748 52.037 0.064 0.000 0.756 118 A CB -0.345 18.672 19.000 0.028 0.000 0.813 118 A HN 0.704 nan 8.150 nan 0.000 0.471 119 E N -0.304 119.953 120.200 0.095 0.000 2.106 119 E HA -0.036 4.310 4.350 -0.006 0.000 0.192 119 E C 0.438 177.083 176.600 0.075 0.000 0.984 119 E CA 1.026 57.472 56.400 0.078 0.000 0.806 119 E CB 0.040 29.789 29.700 0.082 0.000 0.750 119 E HN 0.388 nan 8.360 nan 0.000 0.458 120 S N -1.807 113.945 115.700 0.087 0.000 2.572 120 S HA 0.490 4.956 4.470 -0.006 0.000 0.274 120 S C -0.075 174.562 174.600 0.061 0.000 1.150 120 S CA -0.263 57.987 58.200 0.083 0.000 0.944 120 S CB 1.704 64.978 63.200 0.124 0.000 1.071 120 S HN 0.113 nan 8.310 nan 0.000 0.479 121 A N 2.885 125.723 122.820 0.029 0.000 2.067 121 A HA 0.105 4.422 4.320 -0.006 0.000 0.217 121 A C 1.861 179.424 177.584 -0.035 0.000 1.156 121 A CA 1.742 53.781 52.037 0.003 0.000 0.683 121 A CB -0.717 18.279 19.000 -0.007 0.000 0.808 121 A HN 1.050 nan 8.150 nan 0.000 0.455 122 T N -4.270 110.237 114.554 -0.078 0.000 3.018 122 T HA 0.210 4.556 4.350 -0.006 0.000 0.246 122 T C 0.645 175.108 174.700 -0.395 0.000 1.026 122 T CA 0.089 62.037 62.100 -0.254 0.000 1.081 122 T CB -0.133 68.517 68.868 -0.362 0.000 0.970 122 T HN 0.421 nan 8.240 nan 0.000 0.475 123 H N 2.195 121.272 119.070 0.011 0.000 2.569 123 H HA 0.479 5.031 4.556 -0.005 0.000 0.357 123 H C 0.102 175.446 175.328 0.026 0.000 1.153 123 H CA -0.403 55.646 56.048 0.002 0.000 1.193 123 H CB 1.774 31.531 29.762 -0.008 0.000 1.602 123 H HN 0.363 nan 8.280 nan 0.000 0.523 124 T N -0.833 113.806 114.554 0.141 0.000 2.856 124 T HA 0.283 4.630 4.350 -0.006 0.000 0.306 124 T C 1.196 175.969 174.700 0.121 0.000 1.062 124 T CA -0.706 61.468 62.100 0.123 0.000 1.083 124 T CB 0.469 69.403 68.868 0.110 0.000 0.984 124 T HN 0.404 nan 8.240 nan 0.000 0.542 125 V N 0.459 120.429 119.914 0.093 0.000 3.751 125 V HA 0.410 4.526 4.120 -0.006 0.000 0.279 125 V C 0.646 176.823 176.094 0.138 0.000 1.010 125 V CA -1.057 61.282 62.300 0.064 0.000 1.015 125 V CB -0.210 31.543 31.823 -0.117 0.000 1.240 125 V HN 0.892 nan 8.190 nan 0.000 0.438 126 R N 0.980 121.579 120.500 0.165 0.000 3.070 126 R HA 0.471 4.807 4.340 -0.006 0.000 0.252 126 R C 0.284 176.690 176.300 0.177 0.000 1.370 126 R CA 0.190 56.418 56.100 0.214 0.000 1.482 126 R CB 0.448 30.883 30.300 0.226 0.000 1.220 126 R HN 0.996 nan 8.270 nan 0.000 0.622 127 G N 0.555 109.443 108.800 0.146 0.000 2.448 127 G HA2 0.455 4.412 3.960 -0.006 0.000 0.285 127 G HA3 0.455 4.412 3.960 -0.006 0.000 0.285 127 G C -0.622 174.258 174.900 -0.033 0.000 1.176 127 G CA -0.267 44.798 45.100 -0.058 0.000 0.852 127 G HN 0.194 nan 8.290 nan 0.000 0.530 128 V N 0.942 120.673 119.914 -0.305 0.000 2.623 128 V HA 0.466 4.583 4.120 -0.006 0.000 0.304 128 V C -1.296 174.570 176.094 -0.379 0.000 1.054 128 V CA -0.636 61.584 62.300 -0.132 0.000 0.882 128 V CB 1.534 33.318 31.823 -0.064 0.000 1.002 128 V HN 0.605 nan 8.190 nan 0.000 0.424 129 F N 4.561 124.504 119.950 -0.011 0.000 2.449 129 F HA 0.637 5.161 4.527 -0.005 0.000 0.342 129 F C 0.047 175.793 175.800 -0.090 0.000 1.127 129 F CA -0.566 57.426 58.000 -0.013 0.000 0.975 129 F CB 1.674 40.748 39.000 0.124 0.000 1.146 129 F HN 0.254 nan 8.300 nan 0.000 0.444 130 I N 4.520 125.119 120.570 0.049 0.000 2.312 130 I HA 0.425 4.591 4.170 -0.006 0.000 0.290 130 I C -0.821 175.236 176.117 -0.099 0.000 1.008 130 I CA -0.643 60.659 61.300 0.003 0.000 1.226 130 I CB 1.118 39.176 38.000 0.097 0.000 1.371 130 I HN 0.213 nan 8.210 nan 0.000 0.468 131 V N 5.608 125.304 119.914 -0.364 0.000 2.487 131 V HA 0.272 4.389 4.120 -0.006 0.000 0.298 131 V C -0.277 175.423 176.094 -0.657 0.000 1.028 131 V CA -0.813 61.128 62.300 -0.600 0.000 0.860 131 V CB 1.828 32.898 31.823 -1.256 0.000 0.991 131 V HN 0.790 nan 8.190 nan 0.000 0.427 132 D N 4.405 124.271 120.400 -0.890 0.000 2.440 132 D HA 0.381 5.018 4.640 -0.006 0.000 0.269 132 D C 1.097 176.861 176.300 -0.893 0.000 1.249 132 D CA 0.019 53.002 54.000 -1.695 0.000 1.055 132 D CB 1.137 40.801 40.800 -1.893 0.000 1.104 132 D HN 0.488 nan 8.370 nan 0.000 0.561 133 A N -0.864 121.458 122.820 -0.829 0.000 2.167 133 A HA -0.004 4.313 4.320 -0.006 0.000 0.214 133 A C 1.853 179.367 177.584 -0.116 0.000 1.151 133 A CA 0.386 52.286 52.037 -0.228 0.000 0.735 133 A CB -0.501 18.495 19.000 -0.006 0.000 0.802 133 A HN 0.490 nan 8.150 nan 0.000 0.467 134 R N -1.067 119.327 120.500 -0.176 0.000 2.317 134 R HA 0.247 4.583 4.340 -0.006 0.000 0.208 134 R C 1.151 177.418 176.300 -0.054 0.000 0.914 134 R CA 0.510 56.559 56.100 -0.085 0.000 1.060 134 R CB 0.032 30.281 30.300 -0.085 0.000 1.015 134 R HN 0.560 nan 8.270 nan 0.000 0.498 135 G N 0.791 109.545 108.800 -0.077 0.000 2.147 135 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.244 135 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.244 135 G C 0.013 174.907 174.900 -0.011 0.000 1.005 135 G CA 0.014 45.120 45.100 0.010 0.000 0.713 135 G HN 0.146 nan 8.290 nan 0.000 0.515 136 V N 1.485 121.328 119.914 -0.118 0.000 2.439 136 V HA 0.468 4.585 4.120 -0.006 0.000 0.282 136 V C 1.205 177.237 176.094 -0.104 0.000 1.039 136 V CA -0.810 61.442 62.300 -0.079 0.000 0.913 136 V CB 1.621 33.382 31.823 -0.103 0.000 0.983 136 V HN 0.319 nan 8.190 nan 0.000 0.460 137 I N 6.025 126.599 120.570 0.007 0.000 2.598 137 I HA 0.170 4.337 4.170 -0.006 0.000 0.284 137 I C 1.203 177.327 176.117 0.011 0.000 1.140 137 I CA 0.042 61.376 61.300 0.056 0.000 1.420 137 I CB 0.469 38.576 38.000 0.179 0.000 1.387 137 I HN 0.632 nan 8.210 nan 0.000 0.553 138 R N 3.206 123.705 120.500 -0.001 0.000 2.287 138 R HA 0.303 4.639 4.340 -0.006 0.000 0.197 138 R C -0.053 176.277 176.300 0.050 0.000 0.900 138 R CA 0.374 56.486 56.100 0.019 0.000 1.052 138 R CB 0.588 30.911 30.300 0.038 0.000 1.117 138 R HN 0.547 nan 8.270 nan 0.000 0.568 139 T N 0.775 115.356 114.554 0.045 0.000 2.942 139 T HA 0.566 4.913 4.350 -0.006 0.000 0.327 139 T C -1.028 173.645 174.700 -0.045 0.000 1.360 139 T CA -0.501 61.611 62.100 0.020 0.000 1.055 139 T CB 2.473 71.363 68.868 0.036 0.000 1.261 139 T HN -0.129 nan 8.240 nan 0.000 0.485 140 M N 3.025 122.562 119.600 -0.104 0.000 2.386 140 M HA 0.592 5.069 4.480 -0.006 0.000 0.293 140 M C -1.571 174.547 176.300 -0.304 0.000 1.120 140 M CA -0.702 54.393 55.300 -0.342 0.000 0.909 140 M CB 2.219 34.588 32.600 -0.385 0.000 1.661 140 M HN 0.298 nan 8.290 nan 0.000 0.452 141 L N 2.294 123.251 121.223 -0.443 0.000 2.362 141 L HA 0.611 4.948 4.340 -0.006 0.000 0.271 141 L C -1.636 174.975 176.870 -0.432 0.000 1.002 141 L CA -0.842 53.869 54.840 -0.214 0.000 0.818 141 L CB 1.798 43.894 42.059 0.061 0.000 1.298 141 L HN 0.606 nan 8.230 nan 0.000 0.420 142 Y N 1.285 121.612 120.300 0.044 0.000 2.526 142 Y HA 0.452 4.999 4.550 -0.006 0.000 0.328 142 Y C -0.647 175.281 175.900 0.047 0.000 0.995 142 Y CA -0.586 57.529 58.100 0.025 0.000 1.304 142 Y CB 0.948 39.386 38.460 -0.037 0.000 1.096 142 Y HN 0.308 nan 8.280 nan 0.000 0.499 143 Y N 4.728 125.065 120.300 0.061 0.000 2.354 143 Y HA 0.472 5.018 4.550 -0.006 0.000 0.322 143 Y C -2.033 173.899 175.900 0.053 0.000 1.253 143 Y CA -2.399 55.735 58.100 0.056 0.000 1.272 143 Y CB 1.005 39.494 38.460 0.049 0.000 1.255 143 Y HN 0.322 nan 8.280 nan 0.000 0.500 144 P HA 0.136 nan 4.420 nan 0.000 0.287 144 P C 0.192 177.575 177.300 0.138 0.000 1.296 144 P CA -0.443 62.731 63.100 0.123 0.000 0.811 144 P CB 1.040 32.790 31.700 0.082 0.000 1.211 145 M N 0.324 119.987 119.600 0.105 0.000 2.082 145 M HA -0.166 4.311 4.480 -0.006 0.000 0.258 145 M C 1.667 178.027 176.300 0.099 0.000 1.069 145 M CA 2.024 57.383 55.300 0.099 0.000 1.102 145 M CB -1.855 30.789 32.600 0.074 0.000 1.336 145 M HN 0.497 nan 8.290 nan 0.000 0.404 146 E N 0.054 120.307 120.200 0.089 0.000 2.502 146 E HA 0.006 4.352 4.350 -0.006 0.000 0.194 146 E C 0.435 177.090 176.600 0.092 0.000 1.062 146 E CA 0.270 56.717 56.400 0.077 0.000 0.867 146 E CB -0.001 29.735 29.700 0.060 0.000 0.888 146 E HN 0.416 nan 8.360 nan 0.000 0.510 147 L N 1.399 122.698 121.223 0.128 0.000 2.446 147 L HA 0.487 4.824 4.340 -0.006 0.000 0.268 147 L C -0.120 176.857 176.870 0.179 0.000 0.975 147 L CA -0.557 54.376 54.840 0.155 0.000 0.848 147 L CB 1.624 43.796 42.059 0.190 0.000 1.225 147 L HN 0.045 nan 8.230 nan 0.000 0.410 148 G N 4.003 112.869 108.800 0.110 0.000 2.544 148 G HA2 0.267 4.224 3.960 -0.006 0.000 0.242 148 G HA3 0.267 4.224 3.960 -0.006 0.000 0.242 148 G C 0.006 174.863 174.900 -0.072 0.000 1.247 148 G CA -0.403 44.721 45.100 0.040 0.000 0.840 148 G HN 0.700 nan 8.290 nan 0.000 0.578 149 R N -0.628 119.698 120.500 -0.289 0.000 2.707 149 R HA 0.258 4.595 4.340 -0.006 0.000 0.270 149 R C -0.275 175.817 176.300 -0.347 0.000 1.083 149 R CA -0.656 55.071 56.100 -0.622 0.000 1.182 149 R CB 0.569 30.433 30.300 -0.727 0.000 1.084 149 R HN 0.327 nan 8.270 nan 0.000 0.528 150 L N 2.541 123.578 121.223 -0.310 0.000 2.287 150 L HA 0.134 4.471 4.340 -0.006 0.000 0.280 150 L C 0.461 177.168 176.870 -0.272 0.000 1.055 150 L CA 0.126 54.849 54.840 -0.194 0.000 0.863 150 L CB 1.343 43.363 42.059 -0.064 0.000 1.245 150 L HN 0.528 nan 8.230 nan 0.000 0.432 151 V N 2.966 122.652 119.914 -0.379 0.000 2.515 151 V HA -0.177 3.940 4.120 -0.006 0.000 0.250 151 V C 1.657 177.537 176.094 -0.356 0.000 1.058 151 V CA 1.588 63.573 62.300 -0.524 0.000 1.064 151 V CB -0.638 30.666 31.823 -0.865 0.000 0.675 151 V HN 0.730 nan 8.190 nan 0.000 0.461 152 D N 0.121 120.357 120.400 -0.273 0.000 2.182 152 D HA -0.198 4.439 4.640 -0.006 0.000 0.201 152 D C 2.169 178.365 176.300 -0.173 0.000 0.986 152 D CA 1.453 55.311 54.000 -0.238 0.000 0.847 152 D CB 0.022 40.753 40.800 -0.115 0.000 0.942 152 D HN 0.536 nan 8.370 nan 0.000 0.467 153 E N 0.980 121.111 120.200 -0.115 0.000 2.150 153 E HA -0.088 4.259 4.350 -0.006 0.000 0.193 153 E C 2.096 178.663 176.600 -0.055 0.000 0.985 153 E CA 0.516 56.890 56.400 -0.045 0.000 0.814 153 E CB -0.289 29.411 29.700 -0.001 0.000 0.752 153 E HN 0.307 nan 8.360 nan 0.000 0.466 154 I N 0.052 120.564 120.570 -0.097 0.000 2.252 154 I HA -0.240 3.927 4.170 -0.006 0.000 0.245 154 I C 2.267 178.347 176.117 -0.062 0.000 1.102 154 I CA 0.778 62.065 61.300 -0.022 0.000 1.385 154 I CB -0.269 37.758 38.000 0.045 0.000 1.064 154 I HN 0.146 nan 8.210 nan 0.000 0.414 155 L N 0.329 121.357 121.223 -0.324 0.000 2.046 155 L HA -0.224 4.112 4.340 -0.006 0.000 0.208 155 L C 2.831 179.485 176.870 -0.359 0.000 1.077 155 L CA 1.384 55.796 54.840 -0.713 0.000 0.747 155 L CB -0.527 40.628 42.059 -1.507 0.000 0.896 155 L HN 0.214 nan 8.230 nan 0.000 0.432 156 R N 0.457 120.894 120.500 -0.105 0.000 2.081 156 R HA -0.164 4.173 4.340 -0.006 0.000 0.235 156 R C 2.309 178.675 176.300 0.109 0.000 1.131 156 R CA 1.444 57.655 56.100 0.185 0.000 0.960 156 R CB -0.238 30.178 30.300 0.194 0.000 0.856 156 R HN 0.295 nan 8.270 nan 0.000 0.436 157 I N 0.338 120.934 120.570 0.043 0.000 2.099 157 I HA -0.302 3.864 4.170 -0.006 0.000 0.239 157 I C 2.238 178.361 176.117 0.011 0.000 1.066 157 I CA 1.409 62.733 61.300 0.041 0.000 1.324 157 I CB -0.225 37.802 38.000 0.045 0.000 1.037 157 I HN 0.031 nan 8.210 nan 0.000 0.401 158 V N 0.555 120.458 119.914 -0.018 0.000 2.427 158 V HA -0.244 3.872 4.120 -0.006 0.000 0.248 158 V C 2.427 178.379 176.094 -0.237 0.000 1.051 158 V CA 1.847 64.078 62.300 -0.116 0.000 1.048 158 V CB -0.869 30.910 31.823 -0.074 0.000 0.666 158 V HN 0.355 nan 8.190 nan 0.000 0.456 159 K N 1.890 122.225 120.400 -0.108 0.000 2.009 159 K HA -0.120 4.197 4.320 -0.006 0.000 0.210 159 K C 2.080 178.628 176.600 -0.086 0.000 1.049 159 K CA 2.042 58.299 56.287 -0.050 0.000 0.929 159 K CB -0.886 31.729 32.500 0.192 0.000 0.714 159 K HN 0.373 nan 8.250 nan 0.000 0.440 160 A N 0.500 123.294 122.820 -0.044 0.000 1.930 160 A HA -0.041 4.275 4.320 -0.006 0.000 0.217 160 A C 2.265 179.741 177.584 -0.180 0.000 1.175 160 A CA 1.448 53.380 52.037 -0.175 0.000 0.627 160 A CB -0.613 18.328 19.000 -0.099 0.000 0.815 160 A HN 0.333 nan 8.150 nan 0.000 0.443 161 L N -0.823 120.338 121.223 -0.105 0.000 2.017 161 L HA -0.198 4.138 4.340 -0.006 0.000 0.208 161 L C 2.604 179.441 176.870 -0.054 0.000 1.073 161 L CA 1.739 56.568 54.840 -0.018 0.000 0.745 161 L CB -0.402 41.739 42.059 0.137 0.000 0.894 161 L HN 0.337 nan 8.230 nan 0.000 0.432 162 K N -0.105 120.132 120.400 -0.270 0.000 2.057 162 K HA -0.152 4.165 4.320 -0.006 0.000 0.207 162 K C 2.130 178.656 176.600 -0.124 0.000 1.049 162 K CA 1.094 57.224 56.287 -0.261 0.000 0.931 162 K CB -0.150 32.068 32.500 -0.470 0.000 0.714 162 K HN 0.212 nan 8.250 nan 0.000 0.440 163 L N 0.180 121.309 121.223 -0.157 0.000 2.012 163 L HA -0.182 4.155 4.340 -0.006 0.000 0.210 163 L C 2.474 179.260 176.870 -0.140 0.000 1.073 163 L CA 1.723 56.471 54.840 -0.153 0.000 0.748 163 L CB -0.908 40.996 42.059 -0.259 0.000 0.891 163 L HN 0.410 nan 8.230 nan 0.000 0.431 164 G N -0.676 108.028 108.800 -0.160 0.000 2.440 164 G HA2 -0.283 3.674 3.960 -0.006 0.000 0.218 164 G HA3 -0.283 3.674 3.960 -0.006 0.000 0.218 164 G C 1.102 175.978 174.900 -0.039 0.000 1.154 164 G CA 0.912 45.940 45.100 -0.119 0.000 0.767 164 G HN 0.330 nan 8.290 nan 0.000 0.552 165 D N 0.651 121.058 120.400 0.012 0.000 2.117 165 D HA -0.117 4.519 4.640 -0.006 0.000 0.197 165 D C 2.992 179.316 176.300 0.039 0.000 0.987 165 D CA 1.626 55.661 54.000 0.059 0.000 0.829 165 D CB -0.391 40.499 40.800 0.150 0.000 0.961 165 D HN 0.457 nan 8.370 nan 0.000 0.460 166 S N -0.285 115.428 115.700 0.021 0.000 2.428 166 S HA -0.041 4.426 4.470 -0.006 0.000 0.230 166 S C 1.841 176.448 174.600 0.011 0.000 1.014 166 S CA 0.539 58.750 58.200 0.019 0.000 0.957 166 S CB -0.291 62.914 63.200 0.008 0.000 0.784 166 S HN 0.239 nan 8.310 nan 0.000 0.499 167 L N 0.355 121.574 121.223 -0.006 0.000 2.693 167 L HA 0.402 4.739 4.340 -0.006 0.000 0.235 167 L C 0.733 177.604 176.870 0.002 0.000 1.127 167 L CA -0.271 54.568 54.840 -0.002 0.000 0.914 167 L CB -0.228 41.820 42.059 -0.018 0.000 1.193 167 L HN 0.234 nan 8.230 nan 0.000 0.502 168 K N 2.086 122.486 120.400 0.001 0.000 3.689 168 K HA -0.187 4.130 4.320 -0.006 0.000 0.276 168 K C -0.785 175.804 176.600 -0.018 0.000 0.932 168 K CA 0.421 56.708 56.287 0.001 0.000 0.758 168 K CB -0.383 32.128 32.500 0.018 0.000 1.500 168 K HN 0.189 nan 8.250 nan 0.000 0.448 169 R N -0.256 120.218 120.500 -0.044 0.000 2.771 169 R HA 0.568 4.904 4.340 -0.006 0.000 0.274 169 R C -0.664 175.580 176.300 -0.094 0.000 0.987 169 R CA -0.196 55.863 56.100 -0.069 0.000 0.908 169 R CB 1.863 32.114 30.300 -0.082 0.000 1.213 169 R HN 0.289 nan 8.270 nan 0.000 0.468 170 A N 1.289 124.050 122.820 -0.097 0.000 2.279 170 A HA 0.650 4.967 4.320 -0.006 0.000 0.303 170 A C -0.462 177.022 177.584 -0.166 0.000 1.108 170 A CA -0.493 51.477 52.037 -0.113 0.000 0.830 170 A CB 0.945 19.889 19.000 -0.094 0.000 1.106 170 A HN 0.310 nan 8.150 nan 0.000 0.493 171 V N 3.283 123.091 119.914 -0.178 0.000 2.448 171 V HA 0.426 4.542 4.120 -0.006 0.000 0.295 171 V C -1.965 174.064 176.094 -0.109 0.000 1.025 171 V CA -1.146 61.002 62.300 -0.254 0.000 0.859 171 V CB 1.389 33.010 31.823 -0.337 0.000 0.988 171 V HN 0.947 nan 8.190 nan 0.000 0.431 172 P HA 0.321 nan 4.420 nan 0.000 0.274 172 P C -0.257 177.090 177.300 0.078 0.000 1.246 172 P CA -0.262 62.847 63.100 0.014 0.000 0.795 172 P CB 0.902 32.628 31.700 0.043 0.000 1.006 173 A N 1.644 124.489 122.820 0.042 0.000 2.587 173 A HA -0.010 4.307 4.320 -0.006 0.000 0.235 173 A C 0.827 178.459 177.584 0.080 0.000 1.044 173 A CA 0.808 52.876 52.037 0.051 0.000 0.754 173 A CB -0.946 18.070 19.000 0.027 0.000 0.968 173 A HN 0.746 nan 8.150 nan 0.000 0.509 174 D N -0.816 119.634 120.400 0.084 0.000 3.079 174 D HA -0.183 4.454 4.640 -0.006 0.000 0.214 174 D C -0.184 176.166 176.300 0.082 0.000 1.145 174 D CA 1.564 55.602 54.000 0.064 0.000 0.958 174 D CB -1.850 38.962 40.800 0.019 0.000 1.117 174 D HN 0.819 nan 8.370 nan 0.000 0.416 175 W N 2.997 124.279 121.300 -0.030 0.000 2.257 175 W HA 0.178 4.835 4.660 -0.006 0.000 0.337 175 W C -1.492 175.007 176.519 -0.034 0.000 1.321 175 W CA -0.669 56.656 57.345 -0.034 0.000 1.267 175 W CB 0.578 30.019 29.460 -0.032 0.000 1.187 175 W HN -0.111 nan 8.180 nan 0.000 0.565 176 P HA 0.070 nan 4.420 nan 0.000 0.254 176 P C -0.481 176.423 177.300 -0.660 0.000 1.494 176 P CA 0.410 62.540 63.100 -1.617 0.000 0.961 176 P CB 0.330 31.004 31.700 -1.711 0.000 1.493 177 N N 0.724 119.217 118.700 -0.345 0.000 2.535 177 N HA 0.052 4.789 4.740 -0.006 0.000 0.294 177 N C 0.041 175.487 175.510 -0.107 0.000 1.408 177 N CA -0.150 52.781 53.050 -0.197 0.000 0.927 177 N CB -0.211 38.183 38.487 -0.154 0.000 1.276 177 N HN 0.233 nan 8.380 nan 0.000 0.505 178 N N 1.043 119.695 118.700 -0.080 0.000 2.492 178 N HA -0.017 4.720 4.740 -0.006 0.000 0.262 178 N C 0.520 175.999 175.510 -0.051 0.000 1.202 178 N CA 0.323 53.358 53.050 -0.025 0.000 0.926 178 N CB 1.144 39.645 38.487 0.022 0.000 1.078 178 N HN 0.145 nan 8.380 nan 0.000 0.454 179 E N 2.697 122.873 120.200 -0.040 0.000 2.268 179 E HA -0.059 4.288 4.350 -0.006 0.000 0.195 179 E C 1.240 177.801 176.600 -0.066 0.000 0.995 179 E CA 0.945 57.316 56.400 -0.047 0.000 0.836 179 E CB 0.264 29.946 29.700 -0.031 0.000 0.763 179 E HN 0.668 nan 8.360 nan 0.000 0.491 180 I N 0.064 120.581 120.570 -0.088 0.000 2.729 180 I HA 0.001 4.167 4.170 -0.006 0.000 0.256 180 I C 2.030 177.995 176.117 -0.253 0.000 1.115 180 I CA 0.699 61.905 61.300 -0.157 0.000 1.446 180 I CB 0.158 38.062 38.000 -0.160 0.000 1.176 180 I HN 0.098 nan 8.210 nan 0.000 0.446 181 I N -2.387 118.019 120.570 -0.274 0.000 4.225 181 I HA 0.547 4.714 4.170 -0.006 0.000 0.327 181 I C 1.165 177.203 176.117 -0.132 0.000 1.422 181 I CA 0.061 61.130 61.300 -0.385 0.000 1.150 181 I CB 0.383 37.825 38.000 -0.930 0.000 1.192 181 I HN 0.236 nan 8.210 nan 0.000 0.440 182 G N 3.877 112.625 108.800 -0.086 0.000 2.602 182 G HA2 -0.411 3.545 3.960 -0.006 0.000 0.310 182 G HA3 -0.411 3.545 3.960 -0.006 0.000 0.310 182 G C 0.740 175.596 174.900 -0.073 0.000 1.183 182 G CA 0.897 45.954 45.100 -0.071 0.000 0.979 182 G HN 0.780 nan 8.290 nan 0.000 0.545 183 E N 1.958 122.128 120.200 -0.049 0.000 2.465 183 E HA 0.390 4.737 4.350 -0.006 0.000 0.191 183 E C 1.251 178.087 176.600 0.393 0.000 1.053 183 E CA 0.390 56.773 56.400 -0.027 0.000 0.869 183 E CB -0.150 29.480 29.700 -0.116 0.000 0.977 183 E HN 0.930 nan 8.360 nan 0.000 0.483 184 G N 1.456 110.423 108.800 0.279 0.000 2.554 184 G HA2 0.327 4.284 3.960 -0.006 0.000 0.238 184 G HA3 0.327 4.284 3.960 -0.006 0.000 0.238 184 G C -0.433 174.658 174.900 0.318 0.000 1.259 184 G CA -0.312 44.992 45.100 0.341 0.000 0.843 184 G HN 0.154 nan 8.290 nan 0.000 0.582 185 L N 0.444 121.825 121.223 0.264 0.000 2.333 185 L HA 0.507 4.844 4.340 -0.006 0.000 0.269 185 L C -0.068 176.883 176.870 0.136 0.000 1.010 185 L CA -0.899 53.991 54.840 0.083 0.000 0.818 185 L CB 2.231 44.266 42.059 -0.041 0.000 1.306 185 L HN 0.331 nan 8.230 nan 0.000 0.430 186 I N 1.630 122.215 120.570 0.025 0.000 2.353 186 I HA 0.226 4.393 4.170 -0.006 0.000 0.293 186 I C -0.227 175.864 176.117 -0.044 0.000 0.992 186 I CA -0.767 60.549 61.300 0.027 0.000 1.268 186 I CB 1.911 39.860 38.000 -0.085 0.000 1.387 186 I HN 0.189 nan 8.210 nan 0.000 0.478 187 V N 8.363 128.222 119.914 -0.091 0.000 2.508 187 V HA 0.120 4.237 4.120 -0.006 0.000 0.281 187 V C -2.018 174.025 176.094 -0.086 0.000 1.041 187 V CA -1.426 60.768 62.300 -0.178 0.000 1.016 187 V CB 0.241 31.782 31.823 -0.469 0.000 0.984 187 V HN 0.601 nan 8.190 nan 0.000 0.478 188 P HA 0.085 nan 4.420 nan 0.000 0.262 188 P C -2.324 174.998 177.300 0.036 0.000 1.182 188 P CA -0.546 62.549 63.100 -0.009 0.000 0.761 188 P CB -0.189 31.514 31.700 0.004 0.000 0.795 189 P HA 0.195 nan 4.420 nan 0.000 0.272 189 P C -2.526 174.904 177.300 0.217 0.000 1.223 189 P CA -1.461 61.737 63.100 0.164 0.000 0.784 189 P CB -0.625 31.178 31.700 0.172 0.000 0.923 190 P HA 0.068 nan 4.420 nan 0.000 0.269 190 P C 0.776 178.243 177.300 0.278 0.000 1.209 190 P CA 0.266 63.535 63.100 0.282 0.000 0.776 190 P CB 0.061 31.960 31.700 0.332 0.000 0.876 191 T N -3.282 111.365 114.554 0.155 0.000 3.040 191 T HA 0.197 4.544 4.350 -0.006 0.000 0.266 191 T C 0.449 175.185 174.700 0.059 0.000 1.005 191 T CA -0.009 62.162 62.100 0.118 0.000 0.906 191 T CB -0.461 68.457 68.868 0.084 0.000 1.082 191 T HN 0.531 nan 8.240 nan 0.000 0.531 192 T N -1.818 112.750 114.554 0.023 0.000 2.906 192 T HA 0.513 4.859 4.350 -0.006 0.000 0.295 192 T C 0.714 175.349 174.700 -0.108 0.000 1.075 192 T CA -0.702 61.380 62.100 -0.030 0.000 1.005 192 T CB 2.659 71.517 68.868 -0.016 0.000 1.136 192 T HN 0.023 nan 8.240 nan 0.000 0.498 193 E N 0.432 120.553 120.200 -0.131 0.000 2.058 193 E HA -0.208 4.139 4.350 -0.006 0.000 0.194 193 E C 1.031 177.535 176.600 -0.161 0.000 0.997 193 E CA 1.761 58.041 56.400 -0.199 0.000 0.801 193 E CB -0.083 29.530 29.700 -0.145 0.000 0.746 193 E HN 0.708 nan 8.360 nan 0.000 0.450 194 D N 0.129 120.474 120.400 -0.091 0.000 2.144 194 D HA -0.193 4.443 4.640 -0.006 0.000 0.199 194 D C 1.838 178.111 176.300 -0.045 0.000 0.984 194 D CA 0.896 54.859 54.000 -0.060 0.000 0.834 194 D CB -0.282 40.497 40.800 -0.034 0.000 0.955 194 D HN 0.292 nan 8.370 nan 0.000 0.465 195 Q N 0.069 119.850 119.800 -0.033 0.000 2.079 195 Q HA -0.099 4.237 4.340 -0.006 0.000 0.200 195 Q C 2.040 178.051 176.000 0.018 0.000 0.974 195 Q CA 1.321 57.130 55.803 0.011 0.000 0.840 195 Q CB -0.014 28.746 28.738 0.037 0.000 0.898 195 Q HN 0.207 nan 8.270 nan 0.000 0.430 196 A N 1.127 123.908 122.820 -0.064 0.000 1.908 196 A HA -0.237 4.079 4.320 -0.006 0.000 0.218 196 A C 2.076 179.619 177.584 -0.068 0.000 1.181 196 A CA 1.685 53.656 52.037 -0.110 0.000 0.627 196 A CB -0.610 17.979 19.000 -0.686 0.000 0.818 196 A HN 0.397 nan 8.150 nan 0.000 0.445 197 R N -0.490 119.943 120.500 -0.111 0.000 2.066 197 R HA -0.051 4.286 4.340 -0.006 0.000 0.232 197 R C 2.314 178.613 176.300 -0.001 0.000 1.131 197 R CA 1.507 57.571 56.100 -0.059 0.000 0.955 197 R CB -0.442 29.816 30.300 -0.070 0.000 0.851 197 R HN 0.423 nan 8.270 nan 0.000 0.432 198 A N 0.955 123.778 122.820 0.006 0.000 1.877 198 A HA -0.207 4.110 4.320 -0.006 0.000 0.216 198 A C 2.196 179.810 177.584 0.050 0.000 1.186 198 A CA 1.617 53.668 52.037 0.022 0.000 0.620 198 A CB -0.636 18.378 19.000 0.023 0.000 0.822 198 A HN 0.430 nan 8.150 nan 0.000 0.443 199 R N -0.970 119.584 120.500 0.090 0.000 2.083 199 R HA -0.132 4.205 4.340 -0.006 0.000 0.237 199 R C 2.242 178.619 176.300 0.128 0.000 1.137 199 R CA 2.049 58.236 56.100 0.145 0.000 0.951 199 R CB -0.331 30.102 30.300 0.222 0.000 0.851 199 R HN 0.546 nan 8.270 nan 0.000 0.434 200 M N 0.031 119.706 119.600 0.124 0.000 2.117 200 M HA -0.177 4.300 4.480 -0.006 0.000 0.262 200 M C 1.897 178.226 176.300 0.049 0.000 1.065 200 M CA 1.823 57.184 55.300 0.102 0.000 1.114 200 M CB -0.124 32.547 32.600 0.119 0.000 1.361 200 M HN 0.248 nan 8.290 nan 0.000 0.408 201 E N -0.215 120.005 120.200 0.033 0.000 2.204 201 E HA -0.143 4.204 4.350 -0.006 0.000 0.194 201 E C 2.000 178.597 176.600 -0.005 0.000 0.989 201 E CA 1.457 57.864 56.400 0.010 0.000 0.824 201 E CB -0.033 29.671 29.700 0.005 0.000 0.756 201 E HN 0.525 nan 8.360 nan 0.000 0.477 202 S N -0.231 115.465 115.700 -0.007 0.000 2.402 202 S HA -0.065 4.402 4.470 -0.006 0.000 0.229 202 S C 1.887 176.446 174.600 -0.068 0.000 1.021 202 S CA 0.756 58.931 58.200 -0.040 0.000 0.974 202 S CB -0.406 62.763 63.200 -0.052 0.000 0.800 202 S HN 0.363 nan 8.310 nan 0.000 0.484 203 G N 1.225 109.991 108.800 -0.055 0.000 2.203 203 G HA2 -0.392 3.565 3.960 -0.006 0.000 0.263 203 G HA3 -0.392 3.565 3.960 -0.006 0.000 0.263 203 G C 0.553 175.365 174.900 -0.147 0.000 1.012 203 G CA 0.753 45.807 45.100 -0.077 0.000 0.749 203 G HN 0.667 nan 8.290 nan 0.000 0.512 204 Q N -1.455 118.200 119.800 -0.242 0.000 2.123 204 Q HA 0.080 4.416 4.340 -0.006 0.000 0.199 204 Q C 0.423 176.094 176.000 -0.548 0.000 0.966 204 Q CA 0.810 56.326 55.803 -0.479 0.000 0.845 204 Q CB 0.101 28.375 28.738 -0.774 0.000 0.907 204 Q HN 0.695 nan 8.270 nan 0.000 0.439 205 Y N -0.162 120.069 120.300 -0.115 0.000 2.509 205 Y HA 0.419 4.966 4.550 -0.005 0.000 0.341 205 Y C -0.208 175.499 175.900 -0.321 0.000 1.038 205 Y CA -1.370 56.608 58.100 -0.203 0.000 1.089 205 Y CB 1.099 39.461 38.460 -0.163 0.000 1.241 205 Y HN -0.154 nan 8.280 nan 0.000 0.468 206 R N 1.576 121.857 120.500 -0.365 0.000 2.640 206 R HA 0.277 4.613 4.340 -0.006 0.000 0.270 206 R C -0.480 175.298 176.300 -0.870 0.000 1.024 206 R CA 0.403 56.052 56.100 -0.753 0.000 1.085 206 R CB 0.273 29.835 30.300 -1.230 0.000 0.963 206 R HN 0.784 nan 8.270 nan 0.000 0.426 207 S N 1.587 116.936 115.700 -0.585 0.000 2.535 207 S HA 0.272 4.739 4.470 -0.006 0.000 0.272 207 S C -0.104 174.423 174.600 -0.121 0.000 1.149 207 S CA -1.025 57.033 58.200 -0.237 0.000 0.888 207 S CB 1.191 64.332 63.200 -0.098 0.000 1.110 207 S HN 0.508 nan 8.310 nan 0.000 0.463 208 L N 0.827 121.963 121.223 -0.145 0.000 2.515 208 L HA 0.508 4.845 4.340 -0.006 0.000 0.223 208 L C 0.333 177.013 176.870 -0.318 0.000 1.079 208 L CA 0.457 55.128 54.840 -0.282 0.000 0.857 208 L CB 0.145 41.873 42.059 -0.553 0.000 1.050 208 L HN 0.767 nan 8.230 nan 0.000 0.476 209 D N -2.322 117.825 120.400 -0.420 0.000 2.692 209 D HA 0.030 4.666 4.640 -0.006 0.000 0.290 209 D C 0.085 176.168 176.300 -0.362 0.000 1.281 209 D CA -0.575 53.154 54.000 -0.451 0.000 0.804 209 D CB 0.549 40.853 40.800 -0.828 0.000 1.331 209 D HN 0.031 nan 8.370 nan 0.000 0.432 210 W N 1.162 122.415 121.300 -0.078 0.000 2.364 210 W HA -0.081 4.575 4.660 -0.006 0.000 0.281 210 W C 1.151 177.737 176.519 0.112 0.000 1.219 210 W CA 0.745 58.122 57.345 0.053 0.000 1.220 210 W CB -0.919 28.622 29.460 0.134 0.000 1.127 210 W HN 0.530 nan 8.180 nan 0.000 0.556 211 W N -1.630 119.367 121.300 -0.505 0.000 3.290 211 W HA 0.327 4.984 4.660 -0.006 0.000 0.287 211 W C -0.225 176.224 176.519 -0.117 0.000 1.288 211 W CA -0.772 56.297 57.345 -0.459 0.000 1.725 211 W CB -1.530 27.320 29.460 -1.016 0.000 1.103 211 W HN -0.146 nan 8.180 nan 0.000 0.670 212 F N 2.423 122.028 119.950 -0.576 0.000 2.550 212 F HA 0.451 4.975 4.527 -0.005 0.000 0.348 212 F C -0.770 174.977 175.800 -0.088 0.000 1.219 212 F CA -0.426 57.342 58.000 -0.387 0.000 1.203 212 F CB 0.189 38.694 39.000 -0.825 0.000 1.436 212 F HN -0.331 nan 8.300 nan 0.000 0.541 213 C N 2.820 122.300 119.300 0.299 0.000 2.435 213 C HA 0.696 5.153 4.460 -0.006 0.000 0.333 213 C C -0.637 174.513 174.990 0.267 0.000 1.202 213 C CA -0.601 58.525 59.018 0.180 0.000 1.830 213 C CB 0.384 28.093 27.740 -0.051 0.000 2.326 213 C HN 0.966 nan 8.230 nan 0.000 0.507 214 W N 2.340 123.641 121.300 0.001 0.000 3.003 214 W HA 0.804 5.461 4.660 -0.005 0.000 0.362 214 W C -1.343 175.214 176.519 0.062 0.000 1.213 214 W CA -0.574 56.769 57.345 -0.004 0.000 1.157 214 W CB 0.628 30.154 29.460 0.111 0.000 1.493 214 W HN 0.647 nan 8.180 nan 0.000 0.589 215 D N -1.127 119.417 120.400 0.239 0.000 2.838 215 D HA 0.404 5.041 4.640 -0.006 0.000 0.334 215 D C -0.928 175.544 176.300 0.287 0.000 1.315 215 D CA -0.315 53.780 54.000 0.158 0.000 0.917 215 D CB 0.992 41.901 40.800 0.182 0.000 1.435 215 D HN 0.556 nan 8.370 nan 0.000 0.517 216 T N -2.400 112.274 114.554 0.200 0.000 3.466 216 T HA 0.455 4.801 4.350 -0.006 0.000 0.297 216 T C -1.960 172.827 174.700 0.145 0.000 1.640 216 T CA -0.869 61.352 62.100 0.201 0.000 1.631 216 T CB 0.757 69.736 68.868 0.185 0.000 0.928 216 T HN 0.309 nan 8.240 nan 0.000 0.688 217 P HA 0.330 nan 4.420 nan 0.000 0.251 217 P C 0.577 177.930 177.300 0.087 0.000 1.223 217 P CA -0.119 63.038 63.100 0.095 0.000 0.796 217 P CB 0.081 31.829 31.700 0.081 0.000 1.068 218 A N 1.167 124.059 122.820 0.121 0.000 2.388 218 A HA 0.429 4.745 4.320 -0.006 0.000 0.257 218 A C 0.790 178.440 177.584 0.111 0.000 1.095 218 A CA -0.160 51.956 52.037 0.131 0.000 0.791 218 A CB 0.024 19.180 19.000 0.260 0.000 1.029 218 A HN 0.309 nan 8.150 nan 0.000 0.489 219 S N 1.486 117.234 115.700 0.080 0.000 2.593 219 S HA 0.207 4.674 4.470 -0.006 0.000 0.269 219 S C 1.094 175.722 174.600 0.047 0.000 1.334 219 S CA 0.128 58.359 58.200 0.052 0.000 1.015 219 S CB 0.766 63.985 63.200 0.033 0.000 0.912 219 S HN 0.809 nan 8.310 nan 0.000 0.541 220 R N 1.136 121.648 120.500 0.021 0.000 2.117 220 R HA -0.151 4.186 4.340 -0.006 0.000 0.243 220 R C 1.453 177.740 176.300 -0.022 0.000 1.143 220 R CA 2.431 58.529 56.100 -0.004 0.000 0.968 220 R CB -0.754 29.539 30.300 -0.012 0.000 0.863 220 R HN 0.838 nan 8.270 nan 0.000 0.444 221 D N 0.216 120.607 120.400 -0.015 0.000 2.117 221 D HA -0.167 4.470 4.640 -0.006 0.000 0.197 221 D C 1.212 177.492 176.300 -0.034 0.000 0.987 221 D CA 1.403 55.385 54.000 -0.030 0.000 0.829 221 D CB -0.261 40.527 40.800 -0.020 0.000 0.961 221 D HN 0.338 nan 8.370 nan 0.000 0.460 222 D N 0.727 121.134 120.400 0.012 0.000 2.104 222 D HA -0.111 4.525 4.640 -0.006 0.000 0.194 222 D C 2.415 178.752 176.300 0.062 0.000 0.994 222 D CA 0.537 54.574 54.000 0.062 0.000 0.830 222 D CB -0.325 40.558 40.800 0.139 0.000 0.959 222 D HN 0.071 nan 8.370 nan 0.000 0.452 223 V N 1.296 121.228 119.914 0.030 0.000 2.261 223 V HA -0.215 3.902 4.120 -0.006 0.000 0.246 223 V C 2.271 178.209 176.094 -0.259 0.000 1.047 223 V CA 1.731 63.940 62.300 -0.152 0.000 1.015 223 V CB -0.466 31.284 31.823 -0.122 0.000 0.642 223 V HN 0.199 nan 8.190 nan 0.000 0.446 224 E N -0.453 119.636 120.200 -0.184 0.000 2.208 224 E HA -0.215 4.132 4.350 -0.006 0.000 0.193 224 E C 2.182 178.624 176.600 -0.263 0.000 0.988 224 E CA 0.907 57.186 56.400 -0.203 0.000 0.828 224 E CB -0.013 29.605 29.700 -0.138 0.000 0.763 224 E HN 0.565 nan 8.360 nan 0.000 0.478 225 E N 1.072 121.109 120.200 -0.272 0.000 2.072 225 E HA -0.136 4.211 4.350 -0.006 0.000 0.191 225 E C 1.896 177.983 176.600 -0.855 0.000 0.985 225 E CA 1.259 57.402 56.400 -0.427 0.000 0.801 225 E CB -0.130 29.392 29.700 -0.297 0.000 0.750 225 E HN 0.233 nan 8.360 nan 0.000 0.452 226 A N 0.648 123.089 122.820 -0.633 0.000 1.902 226 A HA -0.206 4.111 4.320 -0.006 0.000 0.217 226 A C 2.232 179.510 177.584 -0.511 0.000 1.181 226 A CA 1.808 53.475 52.037 -0.616 0.000 0.623 226 A CB -0.574 18.337 19.000 -0.148 0.000 0.818 226 A HN 0.217 nan 8.150 nan 0.000 0.443 227 R N -0.505 119.737 120.500 -0.430 0.000 2.096 227 R HA -0.135 4.201 4.340 -0.006 0.000 0.235 227 R C 2.411 178.562 176.300 -0.247 0.000 1.127 227 R CA 1.530 57.443 56.100 -0.312 0.000 0.968 227 R CB -0.280 29.847 30.300 -0.288 0.000 0.861 227 R HN 0.567 nan 8.270 nan 0.000 0.440 228 R N -0.341 119.978 120.500 -0.303 0.000 2.091 228 R HA -0.204 4.133 4.340 -0.006 0.000 0.238 228 R C 1.859 178.106 176.300 -0.089 0.000 1.136 228 R CA 2.063 58.042 56.100 -0.202 0.000 0.959 228 R CB -0.467 29.706 30.300 -0.212 0.000 0.856 228 R HN 0.419 nan 8.270 nan 0.000 0.437 229 Y N 0.447 120.681 120.300 -0.110 0.000 2.165 229 Y HA -0.265 4.282 4.550 -0.005 0.000 0.286 229 Y C 2.330 178.168 175.900 -0.102 0.000 1.155 229 Y CA 0.796 58.824 58.100 -0.120 0.000 1.164 229 Y CB -0.202 38.178 38.460 -0.134 0.000 0.978 229 Y HN 0.080 nan 8.280 nan 0.000 0.513 230 L N -0.209 121.044 121.223 0.050 0.000 2.109 230 L HA -0.169 4.168 4.340 -0.006 0.000 0.207 230 L C 2.660 179.516 176.870 -0.024 0.000 1.086 230 L CA 1.047 55.886 54.840 -0.001 0.000 0.760 230 L CB -0.487 41.552 42.059 -0.034 0.000 0.910 230 L HN 0.165 nan 8.230 nan 0.000 0.437 231 R N 0.634 121.109 120.500 -0.043 0.000 2.091 231 R HA -0.222 4.115 4.340 -0.006 0.000 0.238 231 R C 2.487 178.771 176.300 -0.026 0.000 1.136 231 R CA 1.707 57.781 56.100 -0.043 0.000 0.959 231 R CB -0.160 30.105 30.300 -0.059 0.000 0.856 231 R HN 0.213 nan 8.270 nan 0.000 0.437 232 R N 0.006 120.497 120.500 -0.015 0.000 2.073 232 R HA -0.102 4.235 4.340 -0.006 0.000 0.234 232 R C 2.149 178.439 176.300 -0.018 0.000 1.134 232 R CA 1.556 57.649 56.100 -0.011 0.000 0.952 232 R CB -0.393 29.907 30.300 0.000 0.000 0.850 232 R HN 0.310 nan 8.270 nan 0.000 0.433 233 A N 0.598 123.407 122.820 -0.019 0.000 1.948 233 A HA -0.159 4.158 4.320 -0.006 0.000 0.220 233 A C 2.245 179.817 177.584 -0.020 0.000 1.177 233 A CA 1.924 53.945 52.037 -0.027 0.000 0.636 233 A CB -0.692 18.292 19.000 -0.027 0.000 0.815 233 A HN 0.570 nan 8.150 nan 0.000 0.449 234 A N -0.984 121.825 122.820 -0.018 0.000 2.178 234 A HA 0.177 4.494 4.320 -0.006 0.000 0.211 234 A C 0.990 178.566 177.584 -0.013 0.000 1.157 234 A CA 0.517 52.544 52.037 -0.016 0.000 0.780 234 A CB -0.175 18.813 19.000 -0.020 0.000 0.828 234 A HN 0.606 nan 8.150 nan 0.000 0.476 235 E N 1.020 121.212 120.200 -0.014 0.000 2.289 235 E HA 0.229 4.575 4.350 -0.006 0.000 0.278 235 E C -0.174 176.424 176.600 -0.004 0.000 1.032 235 E CA -0.556 55.838 56.400 -0.010 0.000 0.854 235 E CB 0.455 30.147 29.700 -0.012 0.000 1.046 235 E HN 0.278 nan 8.360 nan 0.000 0.409 236 K N 5.556 125.955 120.400 -0.001 0.000 2.416 236 K HA 0.150 4.466 4.320 -0.006 0.000 0.283 236 K C -2.204 174.401 176.600 0.008 0.000 1.037 236 K CA -1.397 54.894 56.287 0.007 0.000 0.995 236 K CB 0.414 32.919 32.500 0.008 0.000 0.938 236 K HN 0.300 nan 8.250 nan 0.000 0.475 237 P HA -0.027 nan 4.420 nan 0.000 0.265 237 P C -1.372 175.936 177.300 0.014 0.000 1.193 237 P CA -0.085 63.025 63.100 0.015 0.000 0.765 237 P CB 0.954 32.671 31.700 0.028 0.000 0.823 238 A N 3.472 126.296 122.820 0.007 0.000 2.302 238 A HA 0.487 4.804 4.320 -0.006 0.000 0.295 238 A C 0.089 177.673 177.584 0.001 0.000 1.235 238 A CA -0.289 51.750 52.037 0.002 0.000 0.876 238 A CB -0.524 18.475 19.000 -0.002 0.000 1.133 238 A HN 0.564 nan 8.150 nan 0.000 0.533 239 K N 1.341 121.740 120.400 -0.003 0.000 6.806 239 K HA -0.111 4.205 4.320 -0.006 0.000 0.764 239 K C -1.382 175.218 176.600 -0.000 0.000 2.469 239 K CA 0.444 56.722 56.287 -0.015 0.000 1.793 239 K CB -1.259 31.227 32.500 -0.023 0.000 2.301 239 K HN 0.668 nan 8.250 nan 0.000 0.246 240 L N 6.247 127.467 121.223 -0.006 0.000 2.334 240 L HA 0.300 4.637 4.340 -0.006 0.000 0.277 240 L C 1.711 178.582 176.870 0.002 0.000 1.075 240 L CA -0.878 53.993 54.840 0.051 0.000 0.804 240 L CB 0.829 42.996 42.059 0.181 0.000 1.174 240 L HN 0.668 nan 8.230 nan 0.000 0.438 241 L N 1.906 123.169 121.223 0.067 0.000 2.275 241 L HA -0.221 4.116 4.340 -0.006 0.000 0.215 241 L C 2.141 179.049 176.870 0.063 0.000 1.119 241 L CA 1.142 56.011 54.840 0.047 0.000 0.790 241 L CB -0.373 41.727 42.059 0.069 0.000 0.919 241 L HN 0.744 nan 8.230 nan 0.000 0.443 242 Y N -0.110 120.212 120.300 0.037 0.000 2.314 242 Y HA -0.122 4.425 4.550 -0.006 0.000 0.293 242 Y C 2.093 178.012 175.900 0.033 0.000 1.129 242 Y CA 0.742 58.869 58.100 0.046 0.000 1.201 242 Y CB -0.575 37.921 38.460 0.060 0.000 0.999 242 Y HN 0.123 nan 8.280 nan 0.000 0.541 243 E N 1.153 120.873 120.200 -0.801 0.000 2.058 243 E HA -0.179 4.168 4.350 -0.006 0.000 0.194 243 E C 1.113 177.552 176.600 -0.269 0.000 0.997 243 E CA 1.431 57.424 56.400 -0.679 0.000 0.801 243 E CB -0.179 29.209 29.700 -0.520 0.000 0.746 243 E HN 0.726 nan 8.360 nan 0.000 0.450 244 E N 0.000 120.098 120.200 -0.170 0.000 2.725 244 E HA 0.000 4.347 4.350 -0.006 0.000 0.291 244 E CA 0.000 56.344 56.400 -0.094 0.000 0.976 244 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440