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 3b7f_1_A DATA FIRST_RESID 15 DATA SEQUENCE SAPESGPVXL LVATIKGAWF LASDPARRTW ELRGPVFLGH TIHHIVQDPR DATA SEQUENCE EPERXLXAAR TXXLGPTVFR SDDGGGNWTE ATRPPAFNKA PXXXXGRVVD DATA SEQUENCE HVFWLTPGHA SEPGTWYAGT SPQGLFRSTD HGASWEPVAG FNDHPXRRAW DATA SEQUENCE TGGEXXXXPD GPKXHSILVD PRDPKHLYIG XSSGGVFEST DAGTDWKPLN DATA SEQUENCE RGCAANFLPD PNVEFGHDPH CVVQHPAAPD ILYQQNHCGI YRXDRREGVW DATA SEQUENCE KRIGDAXPRE VGDIGFPIVV HQRDPRTVWV FPXDGSDVWP RVSPGGKPAV DATA SEQUENCE YVTRDAGESW QRQDRGLPTD QAWLTVKRQA XTADAHAPVG VYFGTTGGEI DATA SEQUENCE WASADEGEHW QCIASHLPHI YAVQSARP 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.641 174.600 0.069 0.000 1.055 15 S CA 0.000 58.245 58.200 0.074 0.000 1.107 15 S CB 0.000 63.259 63.200 0.098 0.000 0.593 16 A N 4.442 127.291 122.820 0.049 0.000 2.354 16 A HA 0.759 5.092 4.320 0.023 0.000 0.269 16 A C -2.461 175.143 177.584 0.034 0.000 1.109 16 A CA -1.145 50.914 52.037 0.037 0.000 0.800 16 A CB -0.408 18.605 19.000 0.021 0.000 1.045 16 A HN 0.459 nan 8.150 nan 0.000 0.489 17 P HA 0.232 nan 4.420 nan 0.000 0.271 17 P C -0.190 177.078 177.300 -0.053 0.000 1.216 17 P CA -0.133 62.977 63.100 0.016 0.000 0.776 17 P CB 0.514 32.229 31.700 0.025 0.000 0.881 18 E N 0.258 120.410 120.200 -0.080 0.000 2.391 18 E HA 0.401 4.764 4.350 0.023 0.000 0.255 18 E C -0.096 176.175 176.600 -0.549 0.000 1.187 18 E CA -0.119 56.172 56.400 -0.182 0.000 0.941 18 E CB 0.588 30.264 29.700 -0.040 0.000 1.010 18 E HN 0.315 nan 8.360 nan 0.000 0.458 19 S N -0.757 114.631 115.700 -0.520 0.000 2.607 19 S HA 0.690 5.174 4.470 0.023 0.000 0.273 19 S C -0.351 174.123 174.600 -0.211 0.000 1.148 19 S CA 0.221 58.107 58.200 -0.523 0.000 0.833 19 S CB 1.463 64.532 63.200 -0.219 0.000 1.130 19 S HN 0.895 nan 8.310 nan 0.000 0.470 20 G N 2.372 111.160 108.800 -0.018 0.000 2.615 20 G HA2 -0.110 3.864 3.960 0.023 0.000 0.218 20 G HA3 -0.110 3.864 3.960 0.023 0.000 0.218 20 G C -3.230 171.787 174.900 0.195 0.000 1.339 20 G CA -0.616 44.533 45.100 0.082 0.000 0.884 20 G HN 0.714 nan 8.290 nan 0.000 0.559 21 P HA 0.454 nan 4.420 nan 0.000 0.268 21 P C 0.173 177.462 177.300 -0.018 0.000 1.205 21 P CA -0.344 62.728 63.100 -0.046 0.000 0.771 21 P CB 1.127 32.787 31.700 -0.066 0.000 0.858 25 L N 3.806 125.041 121.223 0.019 0.000 2.276 25 L HA 0.611 4.964 4.340 0.023 0.000 0.286 25 L C -0.559 176.222 176.870 -0.150 0.000 1.024 25 L CA -0.866 53.950 54.840 -0.040 0.000 0.826 25 L CB 1.656 43.781 42.059 0.110 0.000 1.211 25 L HN 0.230 nan 8.230 nan 0.000 0.422 26 V N 2.711 122.458 119.914 -0.278 0.000 2.334 26 V HA 0.563 4.697 4.120 0.023 0.000 0.281 26 V C 0.450 176.460 176.094 -0.141 0.000 1.016 26 V CA -0.510 61.689 62.300 -0.168 0.000 0.832 26 V CB 1.455 33.199 31.823 -0.131 0.000 0.999 26 V HN 0.829 nan 8.190 nan 0.000 0.439 27 A N 4.105 126.883 122.820 -0.069 0.000 2.274 27 A HA 0.830 5.164 4.320 0.023 0.000 0.309 27 A C 0.345 177.955 177.584 0.043 0.000 1.226 27 A CA -0.125 51.902 52.037 -0.016 0.000 0.853 27 A CB 0.843 19.847 19.000 0.007 0.000 1.146 27 A HN 0.952 nan 8.150 nan 0.000 0.518 28 T N -0.466 114.138 114.554 0.085 0.000 2.887 28 T HA 0.458 4.822 4.350 0.023 0.000 0.292 28 T C 0.941 175.705 174.700 0.107 0.000 1.087 28 T CA -0.411 61.721 62.100 0.053 0.000 1.009 28 T CB 0.805 69.697 68.868 0.040 0.000 1.203 28 T HN 0.501 nan 8.240 nan 0.000 0.518 29 I N 0.131 120.697 120.570 -0.006 0.000 2.530 29 I HA -0.012 4.172 4.170 0.023 0.000 0.257 29 I C 0.997 177.160 176.117 0.077 0.000 1.179 29 I CA 1.176 62.506 61.300 0.051 0.000 1.440 29 I CB 0.006 37.922 38.000 -0.142 0.000 1.087 29 I HN 0.466 nan 8.210 nan 0.000 0.440 30 K N 0.849 121.323 120.400 0.123 0.000 2.592 30 K HA 0.443 4.777 4.320 0.023 0.000 0.203 30 K C -0.078 176.646 176.600 0.206 0.000 1.070 30 K CA 0.372 56.756 56.287 0.161 0.000 1.062 30 K CB 1.080 33.674 32.500 0.156 0.000 0.814 30 K HN 0.361 nan 8.250 nan 0.000 0.502 31 G N 0.182 109.094 108.800 0.186 0.000 2.368 31 G HA2 0.315 4.289 3.960 0.023 0.000 0.302 31 G HA3 0.315 4.289 3.960 0.023 0.000 0.302 31 G C -1.796 173.127 174.900 0.039 0.000 1.329 31 G CA -0.494 44.611 45.100 0.010 0.000 0.935 31 G HN 0.138 nan 8.290 nan 0.000 0.590 32 A N -0.276 122.419 122.820 -0.209 0.000 2.305 32 A HA 0.824 5.157 4.320 0.023 0.000 0.322 32 A C -0.568 176.777 177.584 -0.398 0.000 1.187 32 A CA -0.437 51.442 52.037 -0.264 0.000 0.825 32 A CB 0.820 19.611 19.000 -0.348 0.000 1.164 32 A HN 0.778 nan 8.150 nan 0.000 0.498 33 W N 0.997 121.998 121.300 -0.499 0.000 2.882 33 W HA 0.668 5.346 4.660 0.030 0.000 0.345 33 W C -1.758 174.345 176.519 -0.695 0.000 1.125 33 W CA -0.459 56.672 57.345 -0.356 0.000 1.167 33 W CB 2.278 31.629 29.460 -0.183 0.000 1.431 33 W HN 0.583 nan 8.180 nan 0.000 0.543 34 F N 1.793 121.871 119.950 0.214 0.000 2.561 34 F HA 0.488 5.029 4.527 0.023 0.000 0.313 34 F C -0.386 175.500 175.800 0.143 0.000 1.126 34 F CA -0.706 57.378 58.000 0.139 0.000 0.918 34 F CB 1.406 40.470 39.000 0.108 0.000 1.199 34 F HN -0.195 nan 8.300 nan 0.000 0.444 35 L N 3.153 124.542 121.223 0.276 0.000 2.341 35 L HA 0.880 5.234 4.340 0.023 0.000 0.278 35 L C -0.516 176.595 176.870 0.401 0.000 1.005 35 L CA -0.739 54.275 54.840 0.289 0.000 0.818 35 L CB 1.888 44.022 42.059 0.125 0.000 1.259 35 L HN 0.776 nan 8.230 nan 0.000 0.418 36 A N 2.086 125.126 122.820 0.367 0.000 2.356 36 A HA 0.742 5.076 4.320 0.023 0.000 0.310 36 A C -0.310 177.208 177.584 -0.111 0.000 1.075 36 A CA -0.485 51.645 52.037 0.156 0.000 0.746 36 A CB 1.651 20.694 19.000 0.072 0.000 1.221 36 A HN 0.645 nan 8.150 nan 0.000 0.443 37 S N 1.658 116.990 115.700 -0.614 0.000 2.713 37 S HA 0.648 5.132 4.470 0.023 0.000 0.283 37 S C -0.185 174.102 174.600 -0.521 0.000 1.161 37 S CA -0.374 57.171 58.200 -1.091 0.000 0.999 37 S CB 0.903 62.993 63.200 -1.849 0.000 1.039 37 S HN 0.809 nan 8.310 nan 0.000 0.548 38 D N 0.087 120.213 120.400 -0.457 0.000 2.377 38 D HA 0.301 4.955 4.640 0.023 0.000 0.245 38 D C -2.040 174.133 176.300 -0.211 0.000 1.196 38 D CA -1.937 51.914 54.000 -0.247 0.000 0.962 38 D CB -0.698 39.995 40.800 -0.179 0.000 1.127 38 D HN 0.249 nan 8.370 nan 0.000 0.471 39 P HA -0.039 nan 4.420 nan 0.000 0.218 39 P C 0.996 178.284 177.300 -0.019 0.000 1.148 39 P CA 2.042 65.116 63.100 -0.042 0.000 0.822 39 P CB -0.064 31.621 31.700 -0.024 0.000 0.784 40 A N -0.542 122.247 122.820 -0.052 0.000 2.206 40 A HA -0.021 4.313 4.320 0.023 0.000 0.211 40 A C 0.863 178.419 177.584 -0.047 0.000 1.158 40 A CA 0.172 52.192 52.037 -0.029 0.000 0.761 40 A CB -0.970 18.011 19.000 -0.031 0.000 0.801 40 A HN 0.050 nan 8.150 nan 0.000 0.473 41 R N -1.963 118.448 120.500 -0.147 0.000 3.525 41 R HA -0.252 4.102 4.340 0.023 0.000 0.276 41 R C 1.125 177.405 176.300 -0.033 0.000 1.116 41 R CA 1.182 57.170 56.100 -0.187 0.000 0.745 41 R CB -1.738 28.567 30.300 0.009 0.000 1.185 41 R HN 0.856 nan 8.270 nan 0.000 0.454 42 R N -0.581 119.863 120.500 -0.095 0.000 2.164 42 R HA 0.040 4.394 4.340 0.023 0.000 0.198 42 R C 0.509 176.843 176.300 0.056 0.000 1.028 42 R CA 0.952 57.068 56.100 0.028 0.000 1.083 42 R CB 0.371 30.677 30.300 0.009 0.000 1.026 42 R HN 0.185 nan 8.270 nan 0.000 0.514 43 T N -1.800 112.705 114.554 -0.082 0.000 2.859 43 T HA 0.565 4.929 4.350 0.023 0.000 0.281 43 T C -1.158 173.437 174.700 -0.174 0.000 1.005 43 T CA -0.755 61.338 62.100 -0.012 0.000 1.025 43 T CB 1.236 70.091 68.868 -0.021 0.000 0.977 43 T HN 0.275 nan 8.240 nan 0.000 0.458 44 W N 0.567 121.861 121.300 -0.010 0.000 2.844 44 W HA 0.606 5.279 4.660 0.022 0.000 0.340 44 W C -0.124 176.392 176.519 -0.005 0.000 1.093 44 W CA -0.814 56.526 57.345 -0.009 0.000 1.212 44 W CB 1.785 31.234 29.460 -0.018 0.000 1.422 44 W HN 0.866 nan 8.180 nan 0.000 0.515 45 E N 2.244 122.582 120.200 0.231 0.000 2.176 45 E HA 0.473 4.837 4.350 0.023 0.000 0.267 45 E C -1.715 174.996 176.600 0.184 0.000 0.893 45 E CA -0.978 55.512 56.400 0.150 0.000 0.761 45 E CB 1.483 31.233 29.700 0.083 0.000 1.133 45 E HN 0.445 nan 8.360 nan 0.000 0.409 46 L N 5.021 126.338 121.223 0.157 0.000 2.275 46 L HA 0.429 4.783 4.340 0.023 0.000 0.288 46 L C -0.568 176.423 176.870 0.201 0.000 1.046 46 L CA -0.070 54.882 54.840 0.187 0.000 0.805 46 L CB 0.943 43.093 42.059 0.151 0.000 1.193 46 L HN 0.568 nan 8.230 nan 0.000 0.426 47 R N 4.074 124.724 120.500 0.250 0.000 2.637 47 R HA 0.880 5.234 4.340 0.023 0.000 0.291 47 R C -0.489 175.939 176.300 0.215 0.000 0.963 47 R CA 0.100 56.320 56.100 0.200 0.000 0.901 47 R CB 1.547 31.939 30.300 0.153 0.000 1.160 47 R HN 0.895 nan 8.270 nan 0.000 0.457 48 G N 2.799 111.604 108.800 0.008 0.000 2.343 48 G HA2 -0.023 3.951 3.960 0.023 0.000 0.465 48 G HA3 -0.023 3.951 3.960 0.023 0.000 0.465 48 G C -2.935 171.697 174.900 -0.446 0.000 1.282 48 G CA -0.952 43.917 45.100 -0.385 0.000 0.996 48 G HN 0.562 nan 8.290 nan 0.000 0.521 49 P HA 0.531 nan 4.420 nan 0.000 0.274 49 P C -0.436 176.459 177.300 -0.675 0.000 1.231 49 P CA -0.246 62.051 63.100 -1.339 0.000 0.790 49 P CB 1.466 32.448 31.700 -1.197 0.000 0.951 50 V N 3.717 123.271 119.914 -0.600 0.000 2.495 50 V HA 0.290 4.424 4.120 0.023 0.000 0.298 50 V C -0.009 175.816 176.094 -0.449 0.000 1.031 50 V CA -0.407 61.618 62.300 -0.459 0.000 0.871 50 V CB 0.249 31.939 31.823 -0.222 0.000 0.988 50 V HN 0.500 nan 8.190 nan 0.000 0.432 51 F N 2.186 121.828 119.950 -0.513 0.000 3.071 51 F HA -0.175 4.365 4.527 0.022 0.000 0.295 51 F C 0.237 175.753 175.800 -0.474 0.000 0.919 51 F CA -0.047 57.558 58.000 -0.659 0.000 1.050 51 F CB -1.230 37.285 39.000 -0.809 0.000 1.040 51 F HN 0.423 nan 8.300 nan 0.000 0.692 52 L N 1.205 122.276 121.223 -0.254 0.000 2.578 52 L HA 0.423 4.777 4.340 0.023 0.000 0.279 52 L C 1.314 178.202 176.870 0.030 0.000 1.227 52 L CA 1.622 56.381 54.840 -0.135 0.000 0.900 52 L CB 0.659 42.636 42.059 -0.135 0.000 1.144 52 L HN 0.719 nan 8.230 nan 0.000 0.496 53 G N 2.348 111.212 108.800 0.107 0.000 2.195 53 G HA2 -0.248 3.726 3.960 0.023 0.000 0.246 53 G HA3 -0.248 3.726 3.960 0.023 0.000 0.246 53 G C 0.406 175.456 174.900 0.251 0.000 0.984 53 G CA 0.341 45.545 45.100 0.173 0.000 0.633 53 G HN 0.828 nan 8.290 nan 0.000 0.525 54 H N 0.597 119.685 119.070 0.030 0.000 2.472 54 H HA 0.472 5.041 4.556 0.023 0.000 0.335 54 H C -0.271 175.058 175.328 0.001 0.000 1.136 54 H CA -0.076 55.982 56.048 0.015 0.000 1.264 54 H CB 1.248 31.007 29.762 -0.005 0.000 1.486 54 H HN 0.108 nan 8.280 nan 0.000 0.517 55 T N 4.602 119.207 114.554 0.085 0.000 2.729 55 T HA 0.173 4.537 4.350 0.023 0.000 0.296 55 T C 0.328 174.991 174.700 -0.062 0.000 0.928 55 T CA -0.523 61.578 62.100 0.002 0.000 1.045 55 T CB -0.122 68.717 68.868 -0.050 0.000 0.902 55 T HN 0.246 nan 8.240 nan 0.000 0.500 56 I N 4.109 124.634 120.570 -0.076 0.000 2.339 56 I HA 0.267 4.451 4.170 0.023 0.000 0.290 56 I C 1.065 177.061 176.117 -0.202 0.000 0.994 56 I CA -0.672 60.574 61.300 -0.090 0.000 1.191 56 I CB 1.174 39.139 38.000 -0.058 0.000 1.343 56 I HN 0.730 nan 8.210 nan 0.000 0.458 57 H N 4.451 123.459 119.070 -0.102 0.000 2.486 57 H HA 0.230 4.801 4.556 0.024 0.000 0.287 57 H C 0.022 175.262 175.328 -0.147 0.000 1.010 57 H CA 0.740 56.657 56.048 -0.218 0.000 1.324 57 H CB 0.944 30.556 29.762 -0.251 0.000 1.446 57 H HN 0.578 nan 8.280 nan 0.000 0.537 58 H N -0.970 118.038 119.070 -0.103 0.000 3.140 58 H HA 0.301 4.871 4.556 0.022 0.000 0.336 58 H C -1.472 173.805 175.328 -0.085 0.000 1.142 58 H CA -0.482 55.472 56.048 -0.156 0.000 1.308 58 H CB 1.599 31.212 29.762 -0.248 0.000 1.970 58 H HN -0.054 nan 8.280 nan 0.000 0.521 59 I N 5.319 125.833 120.570 -0.094 0.000 2.439 59 I HA 0.357 4.541 4.170 0.023 0.000 0.285 59 I C -0.859 175.189 176.117 -0.115 0.000 1.021 59 I CA -0.863 60.402 61.300 -0.058 0.000 1.091 59 I CB 1.901 39.909 38.000 0.012 0.000 1.242 59 I HN 0.109 nan 8.210 nan 0.000 0.439 60 V N 5.304 125.192 119.914 -0.043 0.000 2.709 60 V HA 0.363 4.497 4.120 0.023 0.000 0.308 60 V C -0.306 175.958 176.094 0.283 0.000 1.062 60 V CA -0.653 61.676 62.300 0.048 0.000 0.901 60 V CB 1.992 33.834 31.823 0.033 0.000 1.003 60 V HN 0.766 nan 8.190 nan 0.000 0.425 61 Q N 2.102 122.060 119.800 0.263 0.000 2.259 61 Q HA 0.246 4.600 4.340 0.023 0.000 0.249 61 Q C -0.631 175.566 176.000 0.329 0.000 0.914 61 Q CA -0.572 55.402 55.803 0.285 0.000 0.904 61 Q CB 1.324 30.175 28.738 0.188 0.000 1.213 61 Q HN 0.779 nan 8.270 nan 0.000 0.428 62 D N 4.774 125.397 120.400 0.372 0.000 2.338 62 D HA 0.090 4.744 4.640 0.023 0.000 0.255 62 D C -1.716 174.646 176.300 0.104 0.000 1.237 62 D CA -1.990 52.146 54.000 0.227 0.000 0.883 62 D CB 1.418 42.439 40.800 0.369 0.000 1.087 62 D HN 0.407 nan 8.370 nan 0.000 0.485 63 P HA -0.031 nan 4.420 nan 0.000 0.229 63 P C 1.024 178.335 177.300 0.019 0.000 1.160 63 P CA 0.508 63.628 63.100 0.034 0.000 0.777 63 P CB 0.488 32.201 31.700 0.022 0.000 0.814 64 R N 0.337 120.837 120.500 -0.000 0.000 2.115 64 R HA 0.034 4.387 4.340 0.023 0.000 0.226 64 R C 0.596 176.918 176.300 0.038 0.000 1.100 64 R CA 0.940 57.044 56.100 0.006 0.000 0.980 64 R CB -0.081 30.212 30.300 -0.012 0.000 0.875 64 R HN 0.328 nan 8.270 nan 0.000 0.445 65 E N -0.558 119.681 120.200 0.066 0.000 2.761 65 E HA 0.136 4.499 4.350 0.023 0.000 0.266 65 E C -2.331 174.312 176.600 0.072 0.000 1.097 65 E CA -1.596 54.844 56.400 0.067 0.000 0.773 65 E CB 1.902 31.654 29.700 0.085 0.000 1.453 65 E HN -0.077 nan 8.360 nan 0.000 0.388 66 P HA -0.208 nan 4.420 nan 0.000 0.220 66 P C 0.999 178.322 177.300 0.038 0.000 1.144 66 P CA 1.032 64.166 63.100 0.056 0.000 0.800 66 P CB 0.351 32.075 31.700 0.040 0.000 0.772 67 E N -0.760 119.445 120.200 0.008 0.000 2.418 67 E HA -0.043 4.321 4.350 0.023 0.000 0.197 67 E C 0.919 177.492 176.600 -0.046 0.000 1.026 67 E CA 0.666 57.045 56.400 -0.035 0.000 0.862 67 E CB -0.014 29.653 29.700 -0.056 0.000 0.799 67 E HN 0.415 nan 8.360 nan 0.000 0.518 73 A N 1.601 124.423 122.820 0.003 0.000 2.587 73 A HA 0.954 5.287 4.320 0.023 0.000 0.293 73 A C -0.593 177.007 177.584 0.028 0.000 1.087 73 A CA -0.649 51.420 52.037 0.054 0.000 0.692 73 A CB 1.458 20.535 19.000 0.127 0.000 1.291 73 A HN 1.267 nan 8.150 nan 0.000 0.407 74 R N 1.001 121.531 120.500 0.050 0.000 2.439 74 R HA 0.597 4.951 4.340 0.023 0.000 0.310 74 R C 0.065 176.314 176.300 -0.086 0.000 0.955 74 R CA 0.890 56.987 56.100 -0.005 0.000 0.853 74 R CB 0.955 31.274 30.300 0.032 0.000 1.171 74 R HN 1.988 nan 8.270 nan 0.000 0.449 79 G N 1.678 110.438 108.800 -0.066 0.000 2.598 79 G HA2 -0.210 3.764 3.960 0.023 0.000 0.244 79 G HA3 -0.210 3.764 3.960 0.023 0.000 0.244 79 G C -2.739 172.106 174.900 -0.092 0.000 1.302 79 G CA -0.169 44.891 45.100 -0.067 0.000 0.903 79 G HN 0.008 nan 8.290 nan 0.000 0.575 80 P HA 0.493 nan 4.420 nan 0.000 0.280 80 P C -0.165 177.008 177.300 -0.210 0.000 1.244 80 P CA 0.616 63.641 63.100 -0.125 0.000 0.784 80 P CB 1.732 33.364 31.700 -0.113 0.000 0.913 81 T N 1.280 115.675 114.554 -0.265 0.000 2.731 81 T HA 0.456 4.819 4.350 0.023 0.000 0.300 81 T C -1.614 172.844 174.700 -0.402 0.000 1.283 81 T CA -0.468 61.407 62.100 -0.374 0.000 1.005 81 T CB 1.094 69.666 68.868 -0.494 0.000 1.420 81 T HN 0.040 nan 8.240 nan 0.000 0.503 82 V N 2.500 122.169 119.914 -0.407 0.000 2.444 82 V HA 0.593 4.727 4.120 0.023 0.000 0.294 82 V C -0.961 174.979 176.094 -0.257 0.000 1.022 82 V CA -0.757 61.385 62.300 -0.264 0.000 0.850 82 V CB 1.074 32.811 31.823 -0.144 0.000 0.992 82 V HN 0.753 nan 8.190 nan 0.000 0.426 83 F N 4.178 124.126 119.950 -0.004 0.000 2.385 83 F HA 0.698 5.239 4.527 0.024 0.000 0.336 83 F C 0.681 176.672 175.800 0.319 0.000 1.100 83 F CA -0.442 57.645 58.000 0.145 0.000 1.116 83 F CB 1.215 40.271 39.000 0.092 0.000 1.166 83 F HN 0.493 nan 8.300 nan 0.000 0.511 84 R N 0.888 121.692 120.500 0.507 0.000 2.740 84 R HA 0.796 5.150 4.340 0.023 0.000 0.282 84 R C -1.423 174.939 176.300 0.105 0.000 0.969 84 R CA -0.768 55.500 56.100 0.280 0.000 0.918 84 R CB 2.001 32.365 30.300 0.107 0.000 1.175 84 R HN 0.604 nan 8.270 nan 0.000 0.464 85 S N 0.477 116.039 115.700 -0.229 0.000 2.538 85 S HA 0.234 4.718 4.470 0.023 0.000 0.288 85 S C -0.819 173.593 174.600 -0.314 0.000 1.108 85 S CA -0.687 57.183 58.200 -0.549 0.000 0.971 85 S CB 1.528 63.932 63.200 -1.325 0.000 1.041 85 S HN 0.797 nan 8.310 nan 0.000 0.483 86 D N 1.974 122.219 120.400 -0.258 0.000 2.501 86 D HA 0.153 4.807 4.640 0.023 0.000 0.224 86 D C -0.132 176.061 176.300 -0.179 0.000 1.202 86 D CA -0.209 53.680 54.000 -0.185 0.000 0.829 86 D CB 0.096 40.801 40.800 -0.159 0.000 1.023 86 D HN 0.518 nan 8.370 nan 0.000 0.499 87 D N -0.712 119.549 120.400 -0.233 0.000 2.908 87 D HA 0.261 4.915 4.640 0.023 0.000 0.361 87 D C 1.215 177.381 176.300 -0.223 0.000 1.416 87 D CA -0.527 53.355 54.000 -0.197 0.000 0.796 87 D CB -0.257 40.432 40.800 -0.185 0.000 1.185 87 D HN 0.105 nan 8.370 nan 0.000 0.451 88 G N 0.056 108.729 108.800 -0.212 0.000 2.283 88 G HA2 -0.016 3.958 3.960 0.023 0.000 0.280 88 G HA3 -0.016 3.958 3.960 0.023 0.000 0.280 88 G C 1.168 175.909 174.900 -0.265 0.000 1.029 88 G CA 0.589 45.580 45.100 -0.183 0.000 0.840 88 G HN 1.562 nan 8.290 nan 0.000 0.505 89 G N -2.420 106.099 108.800 -0.468 0.000 2.179 89 G HA2 0.125 4.099 3.960 0.023 0.000 0.220 89 G HA3 0.125 4.099 3.960 0.023 0.000 0.220 89 G C 1.583 176.192 174.900 -0.484 0.000 0.990 89 G CA 1.051 45.810 45.100 -0.568 0.000 0.646 89 G HN 1.847 nan 8.290 nan 0.000 0.517 90 G N -0.663 107.888 108.800 -0.415 0.000 2.572 90 G HA2 0.298 4.272 3.960 0.023 0.000 0.216 90 G HA3 0.298 4.272 3.960 0.023 0.000 0.216 90 G C 0.463 175.201 174.900 -0.270 0.000 1.133 90 G CA 0.936 45.869 45.100 -0.278 0.000 0.791 90 G HN 0.493 nan 8.290 nan 0.000 0.538 91 N N -1.122 117.323 118.700 -0.424 0.000 2.308 91 N HA 0.353 5.107 4.740 0.023 0.000 0.283 91 N C -2.080 173.167 175.510 -0.439 0.000 1.105 91 N CA -0.594 52.288 53.050 -0.280 0.000 0.840 91 N CB 1.796 40.179 38.487 -0.173 0.000 1.633 91 N HN 0.143 nan 8.380 nan 0.000 0.476 92 W N 0.349 121.662 121.300 0.020 0.000 2.739 92 W HA 0.481 5.154 4.660 0.023 0.000 0.331 92 W C -0.354 176.315 176.519 0.250 0.000 1.049 92 W CA -0.424 57.017 57.345 0.160 0.000 1.234 92 W CB 1.937 31.538 29.460 0.235 0.000 1.404 92 W HN 0.145 nan 8.180 nan 0.000 0.477 93 T N 2.999 117.858 114.554 0.509 0.000 2.848 93 T HA 0.180 4.544 4.350 0.023 0.000 0.285 93 T C -0.206 174.755 174.700 0.435 0.000 0.995 93 T CA -0.884 61.457 62.100 0.403 0.000 0.970 93 T CB 1.339 70.326 68.868 0.199 0.000 0.976 93 T HN 0.390 nan 8.240 nan 0.000 0.441 94 E N 2.377 122.789 120.200 0.353 0.000 2.404 94 E HA 0.337 4.701 4.350 0.023 0.000 0.261 94 E C 0.076 176.653 176.600 -0.040 0.000 1.074 94 E CA -0.569 55.779 56.400 -0.087 0.000 0.917 94 E CB 0.531 30.123 29.700 -0.180 0.000 0.965 94 E HN 0.670 nan 8.360 nan 0.000 0.433 95 A N 2.620 125.372 122.820 -0.113 0.000 2.540 95 A HA 0.092 4.426 4.320 0.023 0.000 0.239 95 A C 1.453 179.040 177.584 0.006 0.000 1.061 95 A CA 0.447 52.487 52.037 0.006 0.000 0.758 95 A CB -0.210 18.829 19.000 0.064 0.000 0.991 95 A HN 0.811 nan 8.150 nan 0.000 0.502 96 T N 0.114 114.687 114.554 0.031 0.000 2.812 96 T HA -0.037 4.327 4.350 0.023 0.000 0.264 96 T C 0.962 175.678 174.700 0.026 0.000 1.042 96 T CA 1.381 63.495 62.100 0.024 0.000 1.140 96 T CB -0.059 68.823 68.868 0.023 0.000 0.870 96 T HN 0.654 nan 8.240 nan 0.000 0.445 97 R N 2.377 122.909 120.500 0.053 0.000 2.487 97 R HA 0.373 4.727 4.340 0.023 0.000 0.288 97 R C -3.029 173.352 176.300 0.135 0.000 1.394 97 R CA -2.277 53.862 56.100 0.066 0.000 1.155 97 R CB 1.559 31.900 30.300 0.068 0.000 1.156 97 R HN 0.246 nan 8.270 nan 0.000 0.553 98 P HA 0.252 nan 4.420 nan 0.000 0.274 98 P C -2.643 174.526 177.300 -0.218 0.000 1.256 98 P CA -1.743 61.310 63.100 -0.079 0.000 0.795 98 P CB 0.122 31.698 31.700 -0.208 0.000 1.038 99 P HA 0.165 nan 4.420 nan 0.000 0.261 99 P C -0.771 176.022 177.300 -0.844 0.000 1.183 99 P CA 1.073 63.569 63.100 -1.008 0.000 0.761 99 P CB -0.232 30.576 31.700 -1.487 0.000 0.785 100 A N 3.822 126.259 122.820 -0.639 0.000 2.488 100 A HA 0.580 4.914 4.320 0.023 0.000 0.295 100 A C -0.903 176.710 177.584 0.049 0.000 1.045 100 A CA -0.559 51.322 52.037 -0.259 0.000 0.703 100 A CB 0.560 19.512 19.000 -0.080 0.000 1.271 100 A HN 0.252 nan 8.150 nan 0.000 0.400 101 F N 1.911 122.009 119.950 0.246 0.000 2.496 101 F HA 0.189 4.730 4.527 0.023 0.000 0.344 101 F C 1.215 177.112 175.800 0.162 0.000 1.155 101 F CA 0.310 58.474 58.000 0.273 0.000 1.302 101 F CB 0.591 39.699 39.000 0.181 0.000 1.159 101 F HN 0.541 nan 8.300 nan 0.000 0.595 102 N N 1.075 119.978 118.700 0.339 0.000 2.381 102 N HA 0.151 4.905 4.740 0.023 0.000 0.241 102 N C 0.067 175.668 175.510 0.151 0.000 1.279 102 N CA -0.217 52.951 53.050 0.197 0.000 0.896 102 N CB 0.307 38.882 38.487 0.147 0.000 1.118 102 N HN 0.611 nan 8.380 nan 0.000 0.438 103 K N 0.379 120.840 120.400 0.102 0.000 2.448 103 K HA 0.442 4.776 4.320 0.023 0.000 0.278 103 K C 0.407 177.036 176.600 0.048 0.000 1.009 103 K CA -0.112 56.217 56.287 0.070 0.000 0.995 103 K CB -0.384 32.148 32.500 0.053 0.000 0.917 103 K HN 0.729 nan 8.250 nan 0.000 0.481 104 A N 3.790 126.628 122.820 0.029 0.000 2.332 104 A HA 0.625 4.959 4.320 0.023 0.000 0.258 104 A C -1.274 176.312 177.584 0.004 0.000 1.087 104 A CA -0.887 51.153 52.037 0.005 0.000 0.802 104 A CB -0.607 18.385 19.000 -0.013 0.000 1.042 104 A HN 0.857 nan 8.150 nan 0.000 0.489 111 R N 0.012 120.408 120.500 -0.172 0.000 2.500 111 R HA 0.779 5.133 4.340 0.023 0.000 0.277 111 R C -1.178 175.096 176.300 -0.043 0.000 1.026 111 R CA -0.596 55.351 56.100 -0.255 0.000 1.058 111 R CB 1.802 31.726 30.300 -0.628 0.000 1.078 111 R HN 0.293 nan 8.270 nan 0.000 0.509 112 V N 2.320 122.292 119.914 0.098 0.000 2.656 112 V HA 0.176 4.310 4.120 0.023 0.000 0.307 112 V C -0.058 176.254 176.094 0.365 0.000 1.051 112 V CA -1.061 61.398 62.300 0.266 0.000 0.893 112 V CB 2.158 34.052 31.823 0.118 0.000 0.999 112 V HN 0.587 nan 8.190 nan 0.000 0.426 113 V N 3.707 123.811 119.914 0.318 0.000 2.446 113 V HA 0.027 4.160 4.120 0.023 0.000 0.276 113 V C 1.048 177.154 176.094 0.019 0.000 1.030 113 V CA 0.538 62.892 62.300 0.091 0.000 1.033 113 V CB 0.908 32.584 31.823 -0.245 0.000 0.993 113 V HN 1.088 nan 8.190 nan 0.000 0.477 114 D N 3.084 123.484 120.400 -0.000 0.000 2.144 114 D HA -0.008 4.645 4.640 0.023 0.000 0.207 114 D C 0.658 176.981 176.300 0.040 0.000 0.970 114 D CA 1.084 55.096 54.000 0.020 0.000 0.853 114 D CB 0.334 41.163 40.800 0.047 0.000 1.007 114 D HN 0.830 nan 8.370 nan 0.000 0.469 115 H N -2.524 116.483 119.070 -0.106 0.000 3.064 115 H HA 0.353 4.923 4.556 0.024 0.000 0.352 115 H C -1.332 173.880 175.328 -0.194 0.000 1.260 115 H CA -1.006 54.933 56.048 -0.183 0.000 1.160 115 H CB 0.379 29.966 29.762 -0.291 0.000 1.879 115 H HN -0.212 nan 8.280 nan 0.000 0.544 116 V N 3.363 123.208 119.914 -0.116 0.000 2.455 116 V HA -0.023 4.111 4.120 0.023 0.000 0.273 116 V C 0.699 176.810 176.094 0.028 0.000 1.045 116 V CA 0.059 62.282 62.300 -0.128 0.000 0.976 116 V CB 0.027 31.705 31.823 -0.242 0.000 0.993 116 V HN 0.754 nan 8.190 nan 0.000 0.475 117 F N 5.071 124.998 119.950 -0.038 0.000 2.383 117 F HA 0.321 4.861 4.527 0.023 0.000 0.287 117 F C 0.629 176.565 175.800 0.226 0.000 1.069 117 F CA 0.259 58.300 58.000 0.067 0.000 1.402 117 F CB 0.423 39.467 39.000 0.073 0.000 1.116 117 F HN 0.428 nan 8.300 nan 0.000 0.549 118 W N 2.387 123.744 121.300 0.095 0.000 3.022 118 W HA 0.555 5.229 4.660 0.024 0.000 0.335 118 W C -2.165 174.552 176.519 0.331 0.000 1.133 118 W CA -1.082 56.365 57.345 0.169 0.000 1.219 118 W CB 1.584 31.195 29.460 0.253 0.000 1.409 118 W HN -0.356 nan 8.180 nan 0.000 0.507 119 L N 4.326 125.858 121.223 0.516 0.000 2.385 119 L HA 0.519 4.873 4.340 0.023 0.000 0.273 119 L C -0.127 177.104 176.870 0.603 0.000 0.990 119 L CA -0.439 54.708 54.840 0.512 0.000 0.821 119 L CB 2.503 44.726 42.059 0.274 0.000 1.279 119 L HN 0.210 nan 8.230 nan 0.000 0.412 120 T N 3.223 118.257 114.554 0.801 0.000 2.841 120 T HA 0.454 4.818 4.350 0.023 0.000 0.285 120 T C -2.725 172.205 174.700 0.383 0.000 0.991 120 T CA -1.304 61.166 62.100 0.618 0.000 0.966 120 T CB 2.137 71.396 68.868 0.651 0.000 0.962 120 T HN 0.237 nan 8.240 nan 0.000 0.438 121 P HA 0.355 nan 4.420 nan 0.000 0.284 121 P C 0.485 177.624 177.300 -0.268 0.000 1.253 121 P CA -0.208 62.358 63.100 -0.891 0.000 0.800 121 P CB 0.680 31.710 31.700 -1.118 0.000 0.961 122 G N 1.342 109.987 108.800 -0.258 0.000 2.570 122 G HA2 0.044 4.017 3.960 0.023 0.000 0.276 122 G HA3 0.044 4.017 3.960 0.023 0.000 0.276 122 G C -0.193 174.725 174.900 0.030 0.000 1.346 122 G CA -0.255 44.863 45.100 0.029 0.000 1.034 122 G HN 0.630 nan 8.290 nan 0.000 0.512 123 H N -0.171 118.918 119.070 0.032 0.000 2.771 123 H HA 0.175 4.745 4.556 0.023 0.000 0.364 123 H C 1.699 177.027 175.328 -0.000 0.000 1.133 123 H CA 0.211 56.277 56.048 0.030 0.000 1.423 123 H CB 1.235 31.030 29.762 0.055 0.000 1.425 123 H HN 0.393 nan 8.280 nan 0.000 0.606 124 A N 3.038 125.594 122.820 -0.440 0.000 1.948 124 A HA -0.219 4.114 4.320 0.023 0.000 0.220 124 A C 2.385 179.948 177.584 -0.034 0.000 1.177 124 A CA 2.071 53.973 52.037 -0.224 0.000 0.636 124 A CB -0.755 18.077 19.000 -0.280 0.000 0.815 124 A HN 0.756 nan 8.150 nan 0.000 0.449 125 S N -0.760 115.024 115.700 0.139 0.000 2.607 125 S HA 0.050 4.534 4.470 0.023 0.000 0.224 125 S C 0.420 175.098 174.600 0.130 0.000 0.969 125 S CA 0.579 58.890 58.200 0.186 0.000 0.927 125 S CB -0.155 63.215 63.200 0.283 0.000 0.772 125 S HN 0.607 nan 8.310 nan 0.000 0.533 126 E N 2.596 122.865 120.200 0.114 0.000 3.786 126 E HA 0.281 4.645 4.350 0.023 0.000 0.215 126 E C -2.844 173.751 176.600 -0.007 0.000 1.188 126 E CA -2.304 54.125 56.400 0.049 0.000 1.248 126 E CB 0.954 30.690 29.700 0.059 0.000 1.260 126 E HN 0.428 nan 8.360 nan 0.000 0.426 127 P HA -0.034 nan 4.420 nan 0.000 0.266 127 P C 1.001 178.231 177.300 -0.117 0.000 1.195 127 P CA 0.924 64.017 63.100 -0.011 0.000 0.768 127 P CB 0.965 32.700 31.700 0.058 0.000 0.838 128 G N 0.900 109.562 108.800 -0.230 0.000 2.225 128 G HA2 -0.228 3.746 3.960 0.023 0.000 0.254 128 G HA3 -0.228 3.746 3.960 0.023 0.000 0.254 128 G C 0.412 175.170 174.900 -0.236 0.000 0.988 128 G CA 0.391 45.077 45.100 -0.690 0.000 0.625 128 G HN 0.819 nan 8.290 nan 0.000 0.527 129 T N 0.296 114.757 114.554 -0.154 0.000 2.817 129 T HA 0.560 4.923 4.350 0.023 0.000 0.293 129 T C -0.664 173.964 174.700 -0.119 0.000 0.964 129 T CA -0.003 62.023 62.100 -0.122 0.000 1.085 129 T CB 0.380 69.176 68.868 -0.120 0.000 0.921 129 T HN 0.335 nan 8.240 nan 0.000 0.502 130 W N 2.953 124.124 121.300 -0.214 0.000 3.029 130 W HA 0.599 5.272 4.660 0.022 0.000 0.339 130 W C -1.380 175.125 176.519 -0.024 0.000 1.198 130 W CA -0.849 56.504 57.345 0.014 0.000 1.148 130 W CB 1.264 30.833 29.460 0.182 0.000 1.451 130 W HN 0.539 nan 8.180 nan 0.000 0.564 131 Y N 0.959 121.684 120.300 0.709 0.000 2.468 131 Y HA 0.758 5.322 4.550 0.023 0.000 0.342 131 Y C 0.245 176.565 175.900 0.701 0.000 1.021 131 Y CA -1.318 57.182 58.100 0.666 0.000 1.079 131 Y CB 2.005 40.728 38.460 0.439 0.000 1.226 131 Y HN 0.411 nan 8.280 nan 0.000 0.460 132 A N 1.097 124.316 122.820 0.665 0.000 2.371 132 A HA 0.803 5.137 4.320 0.023 0.000 0.311 132 A C -0.446 177.332 177.584 0.323 0.000 1.068 132 A CA -0.477 51.727 52.037 0.278 0.000 0.744 132 A CB 0.915 19.664 19.000 -0.419 0.000 1.239 132 A HN 0.886 nan 8.150 nan 0.000 0.435 133 G N 0.886 109.869 108.800 0.305 0.000 2.416 133 G HA2 0.596 4.569 3.960 0.023 0.000 0.324 133 G HA3 0.596 4.569 3.960 0.023 0.000 0.324 133 G C -0.081 174.936 174.900 0.195 0.000 1.194 133 G CA 0.158 45.393 45.100 0.226 0.000 0.922 133 G HN 1.142 nan 8.290 nan 0.000 0.467 134 T N -1.517 113.108 114.554 0.118 0.000 2.938 134 T HA 0.730 5.094 4.350 0.023 0.000 0.285 134 T C -0.083 174.565 174.700 -0.085 0.000 1.028 134 T CA -0.838 61.260 62.100 -0.003 0.000 1.005 134 T CB 1.958 70.816 68.868 -0.016 0.000 1.157 134 T HN 0.608 nan 8.240 nan 0.000 0.550 135 S N 2.379 117.894 115.700 -0.307 0.000 2.498 135 S HA 0.581 5.065 4.470 0.023 0.000 0.317 135 S C -2.580 171.937 174.600 -0.139 0.000 1.090 135 S CA -1.729 56.265 58.200 -0.343 0.000 1.089 135 S CB 0.696 63.425 63.200 -0.784 0.000 0.997 135 S HN 0.660 nan 8.310 nan 0.000 0.470 136 P HA 0.155 nan 4.420 nan 0.000 0.274 136 P C -0.960 176.445 177.300 0.175 0.000 1.260 136 P CA -0.415 62.731 63.100 0.076 0.000 0.793 136 P CB 0.293 32.034 31.700 0.069 0.000 1.048 137 Q N -0.536 119.341 119.800 0.128 0.000 2.247 137 Q HA 0.461 4.815 4.340 0.023 0.000 0.288 137 Q C 0.624 176.811 176.000 0.312 0.000 1.079 137 Q CA 1.168 57.048 55.803 0.128 0.000 0.932 137 Q CB -0.510 28.280 28.738 0.088 0.000 1.133 137 Q HN 0.700 nan 8.270 nan 0.000 0.377 138 G N 1.366 110.293 108.800 0.212 0.000 2.733 138 G HA2 0.495 4.469 3.960 0.023 0.000 0.297 138 G HA3 0.495 4.469 3.960 0.023 0.000 0.297 138 G C -2.236 172.631 174.900 -0.055 0.000 1.452 138 G CA -0.732 44.509 45.100 0.235 0.000 0.940 138 G HN 0.405 nan 8.290 nan 0.000 0.547 139 L N 1.130 122.194 121.223 -0.264 0.000 2.341 139 L HA 0.923 5.277 4.340 0.023 0.000 0.278 139 L C -1.452 175.224 176.870 -0.324 0.000 1.005 139 L CA -0.891 53.843 54.840 -0.178 0.000 0.818 139 L CB 1.024 42.949 42.059 -0.223 0.000 1.259 139 L HN 0.416 nan 8.230 nan 0.000 0.418 140 F N 3.717 123.804 119.950 0.229 0.000 2.603 140 F HA 0.708 5.249 4.527 0.023 0.000 0.317 140 F C -0.123 175.975 175.800 0.497 0.000 1.066 140 F CA -0.746 57.437 58.000 0.306 0.000 0.941 140 F CB 1.818 40.935 39.000 0.195 0.000 1.291 140 F HN 0.347 nan 8.300 nan 0.000 0.472 141 R N 0.726 121.598 120.500 0.620 0.000 2.673 141 R HA 0.661 5.015 4.340 0.023 0.000 0.281 141 R C -1.601 174.708 176.300 0.015 0.000 0.991 141 R CA -0.453 55.809 56.100 0.270 0.000 0.896 141 R CB 2.203 32.509 30.300 0.009 0.000 1.201 141 R HN 0.732 nan 8.270 nan 0.000 0.457 142 S N 0.359 115.769 115.700 -0.483 0.000 2.503 142 S HA 0.337 4.821 4.470 0.023 0.000 0.301 142 S C 0.405 174.770 174.600 -0.391 0.000 1.087 142 S CA -0.393 57.354 58.200 -0.756 0.000 1.042 142 S CB 1.557 63.801 63.200 -1.594 0.000 1.043 142 S HN 0.701 nan 8.310 nan 0.000 0.489 143 T N -0.463 113.918 114.554 -0.289 0.000 3.040 143 T HA 0.231 4.595 4.350 0.023 0.000 0.266 143 T C -0.100 174.469 174.700 -0.217 0.000 1.005 143 T CA -0.114 61.864 62.100 -0.202 0.000 0.906 143 T CB -0.181 68.609 68.868 -0.130 0.000 1.082 143 T HN 0.602 nan 8.240 nan 0.000 0.531 144 D N 0.869 121.127 120.400 -0.237 0.000 2.891 144 D HA 0.108 4.762 4.640 0.023 0.000 0.312 144 D C 0.161 176.420 176.300 -0.068 0.000 1.354 144 D CA -0.751 53.159 54.000 -0.150 0.000 0.838 144 D CB -1.041 39.709 40.800 -0.083 0.000 1.117 144 D HN 0.414 nan 8.370 nan 0.000 0.473 145 H N -0.068 118.991 119.070 -0.019 0.000 2.899 145 H HA -0.158 4.412 4.556 0.023 0.000 0.282 145 H C 1.309 176.510 175.328 -0.212 0.000 1.198 145 H CA 1.091 57.159 56.048 0.032 0.000 1.140 145 H CB -1.588 28.210 29.762 0.060 0.000 1.317 145 H HN 0.699 nan 8.280 nan 0.000 0.375 146 G N -1.440 107.151 108.800 -0.349 0.000 2.141 146 G HA2 -0.232 3.742 3.960 0.023 0.000 0.242 146 G HA3 -0.232 3.742 3.960 0.023 0.000 0.242 146 G C 1.204 176.009 174.900 -0.158 0.000 0.982 146 G CA 1.185 46.034 45.100 -0.418 0.000 0.662 146 G HN 0.969 nan 8.290 nan 0.000 0.527 147 A N -0.354 122.370 122.820 -0.160 0.000 1.897 147 A HA 0.522 4.856 4.320 0.023 0.000 0.215 147 A C 1.708 179.261 177.584 -0.052 0.000 1.181 147 A CA 2.256 54.265 52.037 -0.047 0.000 0.620 147 A CB -0.203 18.784 19.000 -0.022 0.000 0.821 147 A HN 2.029 nan 8.150 nan 0.000 0.443 148 S N -2.706 112.871 115.700 -0.205 0.000 2.536 148 S HA 0.640 5.124 4.470 0.023 0.000 0.287 148 S C -1.340 173.057 174.600 -0.338 0.000 1.101 148 S CA -0.740 57.388 58.200 -0.120 0.000 0.950 148 S CB 0.923 64.087 63.200 -0.059 0.000 1.056 148 S HN 0.365 nan 8.310 nan 0.000 0.481 149 W N 1.104 122.400 121.300 -0.006 0.000 2.819 149 W HA 0.596 5.270 4.660 0.023 0.000 0.337 149 W C -0.220 176.356 176.519 0.095 0.000 1.077 149 W CA -0.428 56.938 57.345 0.035 0.000 1.226 149 W CB 1.690 31.131 29.460 -0.033 0.000 1.419 149 W HN 0.924 nan 8.180 nan 0.000 0.502 150 E N 2.161 122.593 120.200 0.387 0.000 2.312 150 E HA 0.614 4.978 4.350 0.023 0.000 0.267 150 E C -2.729 174.141 176.600 0.450 0.000 0.894 150 E CA -2.580 54.025 56.400 0.342 0.000 0.773 150 E CB 2.413 32.225 29.700 0.188 0.000 1.241 150 E HN -0.081 nan 8.360 nan 0.000 0.432 151 P HA -0.009 nan 4.420 nan 0.000 0.268 151 P C -0.269 177.064 177.300 0.056 0.000 1.205 151 P CA -0.368 62.725 63.100 -0.011 0.000 0.771 151 P CB 0.602 32.298 31.700 -0.006 0.000 0.858 152 V N 3.259 123.188 119.914 0.026 0.000 2.313 152 V HA 0.114 4.248 4.120 0.023 0.000 0.252 152 V C 1.750 177.954 176.094 0.184 0.000 1.112 152 V CA 0.437 62.853 62.300 0.194 0.000 0.984 152 V CB -0.428 31.599 31.823 0.339 0.000 1.157 152 V HN 0.688 nan 8.190 nan 0.000 0.493 153 A N 4.373 127.281 122.820 0.148 0.000 1.948 153 A HA -0.144 4.189 4.320 0.023 0.000 0.220 153 A C 2.315 179.993 177.584 0.157 0.000 1.177 153 A CA 2.075 54.184 52.037 0.119 0.000 0.636 153 A CB -0.694 18.361 19.000 0.093 0.000 0.815 153 A HN 0.859 nan 8.150 nan 0.000 0.449 154 G N -2.058 106.888 108.800 0.244 0.000 2.470 154 G HA2 -0.130 3.843 3.960 0.023 0.000 0.220 154 G HA3 -0.130 3.843 3.960 0.023 0.000 0.220 154 G C 1.303 176.529 174.900 0.542 0.000 1.121 154 G CA 1.206 46.507 45.100 0.336 0.000 0.766 154 G HN 0.557 nan 8.290 nan 0.000 0.553 155 F N 1.212 121.378 119.950 0.360 0.000 2.298 155 F HA 0.213 4.754 4.527 0.023 0.000 0.282 155 F C 2.235 178.048 175.800 0.022 0.000 1.045 155 F CA 0.660 58.710 58.000 0.083 0.000 1.280 155 F CB -0.115 38.666 39.000 -0.365 0.000 1.114 155 F HN -0.002 nan 8.300 nan 0.000 0.546 156 N N 0.569 119.274 118.700 0.008 0.000 2.205 156 N HA -0.147 4.607 4.740 0.023 0.000 0.186 156 N C 0.344 175.766 175.510 -0.147 0.000 1.015 156 N CA 1.648 54.665 53.050 -0.055 0.000 0.862 156 N CB -0.366 38.167 38.487 0.077 0.000 0.986 156 N HN 0.356 nan 8.380 nan 0.000 0.429 157 D N -1.021 119.318 120.400 -0.100 0.000 2.538 157 D HA -0.002 4.652 4.640 0.023 0.000 0.231 157 D C -0.182 176.038 176.300 -0.132 0.000 1.229 157 D CA -0.156 53.781 54.000 -0.105 0.000 0.828 157 D CB -0.176 40.597 40.800 -0.046 0.000 1.035 157 D HN 0.286 nan 8.370 nan 0.000 0.495 158 H N 2.540 121.439 119.070 -0.285 0.000 2.848 158 H HA 0.097 4.667 4.556 0.023 0.000 0.341 158 H C -1.839 173.257 175.328 -0.388 0.000 1.060 158 H CA -0.841 55.032 56.048 -0.291 0.000 1.444 158 H CB 0.987 30.537 29.762 -0.353 0.000 1.446 158 H HN -0.046 nan 8.280 nan 0.000 0.583 162 R N 0.719 121.038 120.500 -0.302 0.000 2.096 162 R HA 0.110 4.464 4.340 0.023 0.000 0.235 162 R C 1.930 178.169 176.300 -0.102 0.000 1.127 162 R CA 1.958 57.958 56.100 -0.168 0.000 0.968 162 R CB -0.857 29.356 30.300 -0.145 0.000 0.861 162 R HN 0.492 nan 8.270 nan 0.000 0.440 163 A N -0.444 122.277 122.820 -0.166 0.000 1.898 163 A HA -0.077 4.257 4.320 0.023 0.000 0.216 163 A C 2.169 179.817 177.584 0.107 0.000 1.181 163 A CA 1.333 53.356 52.037 -0.023 0.000 0.620 163 A CB -0.733 18.226 19.000 -0.067 0.000 0.819 163 A HN 0.687 nan 8.150 nan 0.000 0.442 164 W N 0.790 121.914 121.300 -0.293 0.000 2.381 164 W HA -0.115 4.559 4.660 0.023 0.000 0.301 164 W C 2.828 179.342 176.519 -0.009 0.000 1.205 164 W CA 2.045 59.204 57.345 -0.310 0.000 1.285 164 W CB -1.560 27.596 29.460 -0.506 0.000 1.133 164 W HN 0.576 nan 8.180 nan 0.000 0.521 165 T N -2.926 111.739 114.554 0.185 0.000 2.781 165 T HA 0.362 4.725 4.350 0.023 0.000 0.252 165 T C 1.701 176.478 174.700 0.128 0.000 1.039 165 T CA 1.915 64.103 62.100 0.146 0.000 1.147 165 T CB -0.238 68.682 68.868 0.086 0.000 0.865 165 T HN 0.300 nan 8.240 nan 0.000 0.423 166 G N 0.821 109.672 108.800 0.085 0.000 2.754 166 G HA2 0.272 4.246 3.960 0.023 0.000 0.241 166 G HA3 0.272 4.246 3.960 0.023 0.000 0.241 166 G C 0.238 175.158 174.900 0.033 0.000 1.281 166 G CA -0.136 45.005 45.100 0.068 0.000 0.971 166 G HN 1.361 nan 8.290 nan 0.000 0.569 167 G N -1.019 107.805 108.800 0.041 0.000 3.135 167 G HA2 0.670 4.644 3.960 0.023 0.000 0.278 167 G HA3 0.670 4.644 3.960 0.023 0.000 0.278 167 G C -0.805 174.121 174.900 0.044 0.000 1.302 167 G CA 0.494 45.610 45.100 0.026 0.000 0.880 167 G HN 0.764 nan 8.290 nan 0.000 0.574 174 D N -0.784 119.620 120.400 0.007 0.000 2.312 174 D HA 0.392 5.046 4.640 0.023 0.000 0.211 174 D C 1.056 177.403 176.300 0.079 0.000 0.964 174 D CA 2.194 56.224 54.000 0.051 0.000 0.877 174 D CB -0.156 40.687 40.800 0.072 0.000 0.924 174 D HN 0.855 nan 8.370 nan 0.000 0.515 175 G N 0.236 109.057 108.800 0.036 0.000 2.362 175 G HA2 0.012 3.985 3.960 0.023 0.000 0.656 175 G HA3 0.012 3.985 3.960 0.023 0.000 0.656 175 G C -2.918 171.979 174.900 -0.006 0.000 1.376 175 G CA -1.005 44.112 45.100 0.028 0.000 0.971 175 G HN -0.129 nan 8.290 nan 0.000 0.636 176 P HA 0.472 nan 4.420 nan 0.000 0.277 176 P C -0.553 176.707 177.300 -0.067 0.000 1.240 176 P CA -0.136 62.972 63.100 0.013 0.000 0.798 176 P CB 1.549 33.288 31.700 0.066 0.000 0.979 180 S N -0.434 114.305 115.700 -1.602 0.000 3.550 180 S HA -0.184 4.300 4.470 0.023 0.000 0.372 180 S C -0.078 174.253 174.600 -0.448 0.000 0.966 180 S CA 0.843 58.511 58.200 -0.887 0.000 1.229 180 S CB -1.987 61.126 63.200 -0.144 0.000 0.917 180 S HN 0.556 nan 8.310 nan 0.000 0.496 181 I N 1.582 121.852 120.570 -0.500 0.000 2.379 181 I HA 0.203 4.387 4.170 0.023 0.000 0.290 181 I C -0.081 176.130 176.117 0.157 0.000 1.063 181 I CA -0.299 60.952 61.300 -0.083 0.000 1.351 181 I CB 0.533 38.560 38.000 0.044 0.000 1.410 181 I HN 0.105 nan 8.210 nan 0.000 0.505 182 L N 8.115 129.423 121.223 0.141 0.000 2.356 182 L HA 0.467 4.820 4.340 0.023 0.000 0.277 182 L C -0.246 176.698 176.870 0.122 0.000 0.996 182 L CA -0.648 54.315 54.840 0.205 0.000 0.822 182 L CB 1.789 44.012 42.059 0.274 0.000 1.256 182 L HN 0.189 nan 8.230 nan 0.000 0.413 183 V N 2.576 122.573 119.914 0.138 0.000 2.347 183 V HA 0.277 4.411 4.120 0.023 0.000 0.280 183 V C 0.069 176.251 176.094 0.147 0.000 1.021 183 V CA -0.920 61.446 62.300 0.110 0.000 0.847 183 V CB 1.508 33.446 31.823 0.192 0.000 0.990 183 V HN 0.655 nan 8.190 nan 0.000 0.444 184 D N 8.012 128.470 120.400 0.096 0.000 2.487 184 D HA 0.058 4.712 4.640 0.023 0.000 0.243 184 D C -1.203 175.253 176.300 0.260 0.000 1.154 184 D CA -1.282 52.816 54.000 0.163 0.000 0.876 184 D CB 2.009 42.913 40.800 0.175 0.000 1.161 184 D HN 0.270 nan 8.370 nan 0.000 0.478 185 P HA -0.108 nan 4.420 nan 0.000 0.222 185 P C 0.890 178.383 177.300 0.322 0.000 1.147 185 P CA 0.924 64.155 63.100 0.218 0.000 0.790 185 P CB 0.325 32.102 31.700 0.128 0.000 0.780 186 R N -0.902 119.751 120.500 0.256 0.000 2.246 186 R HA 0.097 4.451 4.340 0.023 0.000 0.199 186 R C 0.199 176.583 176.300 0.139 0.000 0.984 186 R CA 0.459 56.682 56.100 0.206 0.000 1.015 186 R CB -0.004 30.382 30.300 0.142 0.000 0.930 186 R HN 0.136 nan 8.270 nan 0.000 0.475 187 D N -0.958 119.490 120.400 0.080 0.000 2.548 187 D HA 0.081 4.735 4.640 0.023 0.000 0.214 187 D C -2.249 173.960 176.300 -0.152 0.000 1.345 187 D CA -1.880 52.064 54.000 -0.095 0.000 0.945 187 D CB 1.799 42.594 40.800 -0.008 0.000 1.499 187 D HN -0.257 nan 8.370 nan 0.000 0.579 188 P HA -0.105 nan 4.420 nan 0.000 0.225 188 P C 0.758 178.039 177.300 -0.031 0.000 1.148 188 P CA 0.786 63.783 63.100 -0.171 0.000 0.779 188 P CB 0.434 32.011 31.700 -0.205 0.000 0.780 189 K N -1.382 118.985 120.400 -0.054 0.000 2.296 189 K HA -0.063 4.271 4.320 0.023 0.000 0.200 189 K C 1.266 177.839 176.600 -0.045 0.000 1.048 189 K CA 0.251 56.512 56.287 -0.043 0.000 0.966 189 K CB -0.308 32.158 32.500 -0.057 0.000 0.754 189 K HN 0.374 nan 8.250 nan 0.000 0.466 190 H N 1.221 120.198 119.070 -0.154 0.000 2.761 190 H HA 0.247 4.817 4.556 0.023 0.000 0.284 190 H C -1.011 174.171 175.328 -0.243 0.000 1.105 190 H CA -0.379 55.533 56.048 -0.226 0.000 1.352 190 H CB 0.162 29.814 29.762 -0.183 0.000 1.423 190 H HN -0.041 nan 8.280 nan 0.000 0.464 191 L N 5.505 126.472 121.223 -0.427 0.000 2.354 191 L HA 0.373 4.727 4.340 0.023 0.000 0.269 191 L C -1.270 175.384 176.870 -0.361 0.000 1.005 191 L CA -1.031 53.602 54.840 -0.344 0.000 0.819 191 L CB 1.877 43.826 42.059 -0.182 0.000 1.311 191 L HN 0.577 nan 8.230 nan 0.000 0.423 192 Y N 2.475 122.784 120.300 0.015 0.000 2.499 192 Y HA 0.731 5.295 4.550 0.023 0.000 0.347 192 Y C 0.039 175.985 175.900 0.075 0.000 0.987 192 Y CA -0.880 57.284 58.100 0.107 0.000 1.044 192 Y CB 2.161 40.644 38.460 0.038 0.000 1.245 192 Y HN 0.372 nan 8.280 nan 0.000 0.461 193 I N -0.897 119.790 120.570 0.196 0.000 2.994 193 I HA 1.068 5.252 4.170 0.023 0.000 0.306 193 I C -0.432 175.605 176.117 -0.134 0.000 1.195 193 I CA -0.946 60.281 61.300 -0.122 0.000 1.001 193 I CB 2.493 40.221 38.000 -0.454 0.000 1.244 193 I HN 0.678 nan 8.210 nan 0.000 0.437 197 S N 1.074 116.915 115.700 0.234 0.000 2.713 197 S HA 0.979 5.462 4.470 0.023 0.000 0.283 197 S C 1.035 175.781 174.600 0.243 0.000 1.161 197 S CA 0.137 58.486 58.200 0.248 0.000 0.999 197 S CB 1.831 65.139 63.200 0.180 0.000 1.039 197 S HN 1.532 nan 8.310 nan 0.000 0.548 198 G N -0.682 108.300 108.800 0.303 0.000 3.876 198 G HA2 0.456 4.430 3.960 0.023 0.000 0.203 198 G HA3 0.456 4.430 3.960 0.023 0.000 0.203 198 G C 0.622 175.772 174.900 0.417 0.000 1.162 198 G CA 0.320 45.674 45.100 0.423 0.000 0.903 198 G HN 2.297 nan 8.290 nan 0.000 0.390 199 G N -1.410 107.545 108.800 0.258 0.000 2.362 199 G HA2 0.376 4.350 3.960 0.023 0.000 0.517 199 G HA3 0.376 4.350 3.960 0.023 0.000 0.517 199 G C -0.686 174.123 174.900 -0.152 0.000 1.256 199 G CA 0.144 45.228 45.100 -0.025 0.000 1.027 199 G HN 1.354 nan 8.290 nan 0.000 0.491 200 V N 0.466 120.173 119.914 -0.345 0.000 2.509 200 V HA 0.760 4.894 4.120 0.023 0.000 0.284 200 V C -0.214 175.608 176.094 -0.452 0.000 1.047 200 V CA -0.026 62.158 62.300 -0.193 0.000 0.952 200 V CB 0.941 32.758 31.823 -0.011 0.000 0.988 200 V HN 0.622 nan 8.190 nan 0.000 0.469 201 F N 1.872 121.816 119.950 -0.010 0.000 2.588 201 F HA 0.606 5.146 4.527 0.023 0.000 0.314 201 F C 0.026 176.014 175.800 0.313 0.000 1.069 201 F CA -0.683 57.331 58.000 0.024 0.000 0.931 201 F CB 2.021 40.892 39.000 -0.215 0.000 1.260 201 F HN 0.456 nan 8.300 nan 0.000 0.465 202 E N 0.814 121.319 120.200 0.509 0.000 2.266 202 E HA 0.604 4.967 4.350 0.023 0.000 0.268 202 E C -1.652 174.973 176.600 0.041 0.000 0.879 202 E CA -0.540 56.025 56.400 0.274 0.000 0.762 202 E CB 2.140 31.939 29.700 0.164 0.000 1.199 202 E HN 0.523 nan 8.360 nan 0.000 0.422 203 S N 1.155 116.604 115.700 -0.418 0.000 2.526 203 S HA 0.372 4.855 4.470 0.023 0.000 0.293 203 S C 0.077 174.478 174.600 -0.332 0.000 1.092 203 S CA -0.283 57.495 58.200 -0.704 0.000 0.980 203 S CB 1.431 63.695 63.200 -1.561 0.000 1.048 203 S HN 0.614 nan 8.310 nan 0.000 0.483 204 T N -0.390 114.023 114.554 -0.236 0.000 3.044 204 T HA 0.253 4.616 4.350 0.023 0.000 0.260 204 T C -0.245 174.369 174.700 -0.144 0.000 1.019 204 T CA -0.107 61.904 62.100 -0.148 0.000 0.921 204 T CB -0.274 68.505 68.868 -0.147 0.000 1.053 204 T HN 0.607 nan 8.240 nan 0.000 0.533 205 D N 0.962 121.251 120.400 -0.184 0.000 2.945 205 D HA 0.509 5.162 4.640 0.023 0.000 0.366 205 D C 0.797 177.026 176.300 -0.119 0.000 1.352 205 D CA -0.530 53.394 54.000 -0.126 0.000 0.810 205 D CB -0.070 40.672 40.800 -0.097 0.000 1.170 205 D HN 0.316 nan 8.370 nan 0.000 0.461 206 A N 0.028 122.775 122.820 -0.123 0.000 2.783 206 A HA 0.102 4.436 4.320 0.023 0.000 0.292 206 A C 1.758 179.333 177.584 -0.016 0.000 1.495 206 A CA 1.361 53.375 52.037 -0.038 0.000 0.787 206 A CB -2.009 17.019 19.000 0.047 0.000 1.017 206 A HN 1.731 nan 8.150 nan 0.000 0.516 207 G N -3.196 105.451 108.800 -0.254 0.000 2.176 207 G HA2 -0.196 3.778 3.960 0.023 0.000 0.253 207 G HA3 -0.196 3.778 3.960 0.023 0.000 0.253 207 G C 1.632 176.560 174.900 0.047 0.000 0.979 207 G CA 1.532 46.539 45.100 -0.154 0.000 0.641 207 G HN 2.263 nan 8.290 nan 0.000 0.530 208 T N -2.927 111.615 114.554 -0.020 0.000 2.867 208 T HA 0.234 4.598 4.350 0.023 0.000 0.268 208 T C 0.722 175.469 174.700 0.079 0.000 1.057 208 T CA 1.704 63.840 62.100 0.061 0.000 1.136 208 T CB 0.377 69.263 68.868 0.030 0.000 0.874 208 T HN 0.457 nan 8.240 nan 0.000 0.466 209 D N -0.723 119.646 120.400 -0.053 0.000 2.671 209 D HA 0.516 5.170 4.640 0.023 0.000 0.232 209 D C -1.947 174.244 176.300 -0.182 0.000 1.114 209 D CA -0.975 53.075 54.000 0.085 0.000 0.858 209 D CB 1.551 42.412 40.800 0.101 0.000 1.544 209 D HN 0.303 nan 8.370 nan 0.000 0.471 210 W N 1.265 122.769 121.300 0.340 0.000 2.936 210 W HA 0.598 5.272 4.660 0.023 0.000 0.338 210 W C -0.361 176.299 176.519 0.235 0.000 1.121 210 W CA -0.682 56.797 57.345 0.222 0.000 1.209 210 W CB 2.027 31.588 29.460 0.168 0.000 1.420 210 W HN 0.003 nan 8.180 nan 0.000 0.516 211 K N 1.698 122.325 120.400 0.378 0.000 2.464 211 K HA 0.571 4.904 4.320 0.023 0.000 0.253 211 K C -2.786 173.896 176.600 0.137 0.000 0.933 211 K CA -1.836 54.612 56.287 0.269 0.000 0.801 211 K CB 2.108 34.731 32.500 0.205 0.000 1.271 211 K HN 0.255 nan 8.250 nan 0.000 0.430 212 P HA 0.259 nan 4.420 nan 0.000 0.271 212 P C -0.753 176.416 177.300 -0.218 0.000 1.218 212 P CA -0.430 62.389 63.100 -0.468 0.000 0.780 212 P CB 0.654 32.175 31.700 -0.299 0.000 0.901 213 L N 3.268 124.325 121.223 -0.278 0.000 2.480 213 L HA 0.379 4.733 4.340 0.023 0.000 0.253 213 L C 0.010 176.889 176.870 0.015 0.000 1.324 213 L CA 0.276 55.085 54.840 -0.053 0.000 0.916 213 L CB -0.337 41.772 42.059 0.083 0.000 1.160 213 L HN 0.184 nan 8.230 nan 0.000 0.503 214 N N 1.441 120.068 118.700 -0.122 0.000 2.197 214 N HA 0.163 4.917 4.740 0.023 0.000 0.228 214 N C 0.269 175.690 175.510 -0.147 0.000 1.212 214 N CA -0.268 52.605 53.050 -0.294 0.000 0.883 214 N CB 0.935 38.889 38.487 -0.888 0.000 1.107 214 N HN 0.437 nan 8.380 nan 0.000 0.519 215 R N 0.566 121.073 120.500 0.011 0.000 2.522 215 R HA 0.207 4.561 4.340 0.023 0.000 0.284 215 R C 0.999 177.346 176.300 0.077 0.000 1.032 215 R CA 1.393 57.500 56.100 0.011 0.000 1.049 215 R CB 0.043 30.337 30.300 -0.011 0.000 0.956 215 R HN 0.291 nan 8.270 nan 0.000 0.422 216 G N 2.612 111.439 108.800 0.046 0.000 2.195 216 G HA2 -0.292 3.682 3.960 0.023 0.000 0.246 216 G HA3 -0.292 3.682 3.960 0.023 0.000 0.246 216 G C -0.025 174.904 174.900 0.048 0.000 0.984 216 G CA 0.044 45.198 45.100 0.091 0.000 0.633 216 G HN 0.730 nan 8.290 nan 0.000 0.525 217 C N 2.286 121.484 119.300 -0.170 0.000 2.347 217 C HA 0.821 5.295 4.460 0.023 0.000 0.353 217 C C 1.309 176.235 174.990 -0.107 0.000 1.273 217 C CA 0.245 58.943 59.018 -0.534 0.000 1.861 217 C CB -0.399 26.811 27.740 -0.882 0.000 2.420 217 C HN 1.306 nan 8.230 nan 0.000 0.542 218 A N 4.299 127.152 122.820 0.056 0.000 2.366 218 A HA 0.641 4.975 4.320 0.023 0.000 0.249 218 A C 0.372 177.979 177.584 0.038 0.000 1.084 218 A CA 0.258 52.346 52.037 0.085 0.000 0.794 218 A CB 0.304 19.385 19.000 0.135 0.000 1.034 218 A HN 1.930 nan 8.150 nan 0.000 0.491 219 A N 1.572 124.279 122.820 -0.189 0.000 3.453 219 A HA 0.390 4.724 4.320 0.023 0.000 0.262 219 A C 0.223 177.384 177.584 -0.705 0.000 1.026 219 A CA -0.551 51.107 52.037 -0.631 0.000 0.938 219 A CB -0.275 18.122 19.000 -1.005 0.000 1.246 219 A HN 0.669 nan 8.150 nan 0.000 0.546 220 N N 0.349 118.863 118.700 -0.310 0.000 2.573 220 N HA -0.084 4.670 4.740 0.023 0.000 0.187 220 N C 1.085 176.523 175.510 -0.120 0.000 1.107 220 N CA 1.337 54.296 53.050 -0.152 0.000 0.918 220 N CB -0.402 38.094 38.487 0.015 0.000 0.966 220 N HN 0.846 nan 8.380 nan 0.000 0.448 221 F N -0.815 119.066 119.950 -0.115 0.000 2.789 221 F HA 0.319 4.860 4.527 0.023 0.000 0.300 221 F C 0.560 176.209 175.800 -0.251 0.000 1.132 221 F CA -0.376 57.516 58.000 -0.181 0.000 1.404 221 F CB -0.420 38.354 39.000 -0.377 0.000 1.114 221 F HN -0.210 nan 8.300 nan 0.000 0.584 222 L N 1.328 122.164 121.223 -0.645 0.000 2.360 222 L HA 0.320 4.674 4.340 0.023 0.000 0.271 222 L C -1.067 175.638 176.870 -0.275 0.000 1.057 222 L CA -2.065 52.494 54.840 -0.468 0.000 0.803 222 L CB 0.910 42.594 42.059 -0.624 0.000 1.207 222 L HN -0.232 nan 8.230 nan 0.000 0.445 223 P HA -0.147 nan 4.420 nan 0.000 0.216 223 P C -0.259 176.955 177.300 -0.143 0.000 1.153 223 P CA 1.284 64.304 63.100 -0.134 0.000 0.858 223 P CB 0.160 31.796 31.700 -0.107 0.000 0.789 224 D N -2.094 118.198 120.400 -0.180 0.000 2.462 224 D HA 0.169 4.823 4.640 0.023 0.000 0.245 224 D C -2.069 174.091 176.300 -0.233 0.000 1.122 224 D CA -2.457 51.441 54.000 -0.169 0.000 0.864 224 D CB 1.042 41.756 40.800 -0.142 0.000 1.098 224 D HN -0.094 nan 8.370 nan 0.000 0.541 225 P HA 0.021 nan 4.420 nan 0.000 0.226 225 P C -0.003 177.181 177.300 -0.194 0.000 1.153 225 P CA 0.464 63.405 63.100 -0.265 0.000 0.777 225 P CB 0.272 31.860 31.700 -0.186 0.000 0.794 226 N N 0.277 118.897 118.700 -0.133 0.000 2.994 226 N HA 0.106 4.860 4.740 0.023 0.000 0.306 226 N C 0.033 175.492 175.510 -0.085 0.000 1.348 226 N CA -0.049 52.957 53.050 -0.073 0.000 1.109 226 N CB 0.263 38.720 38.487 -0.049 0.000 1.415 226 N HN 0.084 nan 8.380 nan 0.000 0.529 227 V N -2.625 117.210 119.914 -0.132 0.000 3.193 227 V HA 0.431 4.565 4.120 0.023 0.000 0.320 227 V C 1.266 177.333 176.094 -0.046 0.000 1.112 227 V CA -0.710 61.489 62.300 -0.168 0.000 1.026 227 V CB 1.906 33.538 31.823 -0.318 0.000 1.128 227 V HN -0.041 nan 8.190 nan 0.000 0.452 228 E N 0.608 120.742 120.200 -0.111 0.000 2.158 228 E HA 0.117 4.481 4.350 0.023 0.000 0.191 228 E C 0.080 176.793 176.600 0.189 0.000 0.982 228 E CA 1.256 57.682 56.400 0.045 0.000 0.823 228 E CB 0.110 29.887 29.700 0.128 0.000 0.766 228 E HN 0.784 nan 8.360 nan 0.000 0.468 229 F N -3.624 116.433 119.950 0.177 0.000 2.745 229 F HA 0.636 5.177 4.527 0.023 0.000 0.316 229 F C 0.714 176.580 175.800 0.110 0.000 1.155 229 F CA -0.562 57.554 58.000 0.195 0.000 0.937 229 F CB 1.034 40.125 39.000 0.151 0.000 1.361 229 F HN -0.059 nan 8.300 nan 0.000 0.472 230 G N -0.184 108.873 108.800 0.428 0.000 2.211 230 G HA2 -0.149 3.824 3.960 0.023 0.000 0.201 230 G HA3 -0.149 3.824 3.960 0.023 0.000 0.201 230 G C -0.327 174.626 174.900 0.088 0.000 0.997 230 G CA -0.150 45.056 45.100 0.178 0.000 0.652 230 G HN 1.093 nan 8.290 nan 0.000 0.500 231 H N 0.469 119.602 119.070 0.106 0.000 2.822 231 H HA 0.483 5.053 4.556 0.023 0.000 0.373 231 H C -0.095 175.406 175.328 0.288 0.000 1.223 231 H CA 0.886 57.020 56.048 0.143 0.000 1.436 231 H CB 0.809 30.542 29.762 -0.048 0.000 1.439 231 H HN 0.102 nan 8.280 nan 0.000 0.618 232 D N 1.787 122.476 120.400 0.481 0.000 2.517 232 D HA 0.195 4.849 4.640 0.023 0.000 0.301 232 D C -2.686 173.752 176.300 0.229 0.000 1.202 232 D CA -2.239 51.978 54.000 0.362 0.000 0.910 232 D CB 0.227 41.211 40.800 0.306 0.000 1.021 232 D HN 0.266 nan 8.370 nan 0.000 0.499 233 P HA 0.094 nan 4.420 nan 0.000 0.271 233 P C 0.226 177.724 177.300 0.331 0.000 1.216 233 P CA 0.074 63.241 63.100 0.112 0.000 0.776 233 P CB 1.358 33.101 31.700 0.071 0.000 0.881 234 H N 0.232 119.395 119.070 0.157 0.000 2.439 234 H HA 0.200 4.770 4.556 0.023 0.000 0.299 234 H C 0.236 175.509 175.328 -0.090 0.000 1.033 234 H CA 0.095 56.176 56.048 0.055 0.000 1.348 234 H CB 0.640 30.517 29.762 0.192 0.000 1.449 234 H HN 0.364 nan 8.280 nan 0.000 0.544 235 C N 1.767 121.201 119.300 0.223 0.000 2.752 235 C HA 0.505 4.979 4.460 0.023 0.000 0.360 235 C C -1.230 173.907 174.990 0.245 0.000 1.081 235 C CA -0.576 58.591 59.018 0.249 0.000 1.272 235 C CB 0.128 28.061 27.740 0.322 0.000 1.754 235 C HN 0.094 nan 8.230 nan 0.000 0.483 236 V N 6.037 126.096 119.914 0.242 0.000 2.628 236 V HA 0.832 4.966 4.120 0.023 0.000 0.306 236 V C -0.108 176.154 176.094 0.279 0.000 1.045 236 V CA -0.481 61.949 62.300 0.217 0.000 0.905 236 V CB 1.585 33.486 31.823 0.130 0.000 0.997 236 V HN 0.930 nan 8.190 nan 0.000 0.436 237 V N 1.519 121.623 119.914 0.316 0.000 2.876 237 V HA 0.725 4.858 4.120 0.023 0.000 0.312 237 V C -0.849 175.427 176.094 0.302 0.000 1.085 237 V CA -0.688 61.811 62.300 0.331 0.000 0.945 237 V CB 1.775 33.819 31.823 0.368 0.000 1.017 237 V HN 0.968 nan 8.190 nan 0.000 0.428 238 Q N 2.359 122.317 119.800 0.263 0.000 2.322 238 Q HA 0.376 4.730 4.340 0.023 0.000 0.265 238 Q C -0.842 175.319 176.000 0.269 0.000 0.985 238 Q CA -0.672 55.272 55.803 0.236 0.000 0.849 238 Q CB 1.237 30.104 28.738 0.214 0.000 1.274 238 Q HN 1.028 nan 8.270 nan 0.000 0.449 239 H N 5.894 125.104 119.070 0.232 0.000 2.803 239 H HA 0.085 4.654 4.556 0.023 0.000 0.330 239 H C -1.807 173.636 175.328 0.192 0.000 1.057 239 H CA -1.370 54.818 56.048 0.233 0.000 1.458 239 H CB 1.548 31.456 29.762 0.244 0.000 1.470 239 H HN 0.602 nan 8.280 nan 0.000 0.560 240 P HA -0.054 nan 4.420 nan 0.000 0.222 240 P C 0.954 178.323 177.300 0.116 0.000 1.153 240 P CA 1.087 64.188 63.100 0.001 0.000 0.798 240 P CB 0.234 31.908 31.700 -0.044 0.000 0.796 241 A N 0.120 123.080 122.820 0.232 0.000 1.970 241 A HA 0.340 4.674 4.320 0.023 0.000 0.216 241 A C 1.699 179.468 177.584 0.308 0.000 1.170 241 A CA 1.171 53.406 52.037 0.329 0.000 0.645 241 A CB -0.678 18.579 19.000 0.429 0.000 0.816 241 A HN 0.236 nan 8.150 nan 0.000 0.447 242 A N -0.305 122.758 122.820 0.405 0.000 3.159 242 A HA 0.588 4.922 4.320 0.023 0.000 0.330 242 A C -1.880 175.841 177.584 0.228 0.000 1.032 242 A CA -0.980 51.187 52.037 0.217 0.000 0.841 242 A CB 0.427 19.488 19.000 0.102 0.000 1.093 242 A HN 0.141 nan 8.150 nan 0.000 0.478 243 P HA -0.133 nan 4.420 nan 0.000 0.228 243 P C 0.418 177.832 177.300 0.190 0.000 1.151 243 P CA 0.945 64.172 63.100 0.212 0.000 0.770 243 P CB 0.283 32.106 31.700 0.206 0.000 0.786 244 D N -0.348 120.132 120.400 0.134 0.000 2.264 244 D HA -0.037 4.617 4.640 0.023 0.000 0.208 244 D C 0.839 177.148 176.300 0.014 0.000 0.966 244 D CA 0.797 54.846 54.000 0.082 0.000 0.864 244 D CB 0.096 40.918 40.800 0.037 0.000 0.933 244 D HN 0.183 nan 8.370 nan 0.000 0.499 245 I N 1.909 122.498 120.570 0.032 0.000 2.325 245 I HA 0.184 4.368 4.170 0.023 0.000 0.291 245 I C 0.056 176.172 176.117 -0.001 0.000 1.019 245 I CA -0.644 60.627 61.300 -0.049 0.000 1.302 245 I CB 0.636 38.621 38.000 -0.025 0.000 1.401 245 I HN -0.264 nan 8.210 nan 0.000 0.485 246 L N 7.739 128.873 121.223 -0.148 0.000 2.346 246 L HA 0.513 4.866 4.340 0.023 0.000 0.274 246 L C -0.700 176.204 176.870 0.058 0.000 1.007 246 L CA -0.540 54.299 54.840 -0.002 0.000 0.818 246 L CB 1.596 43.578 42.059 -0.129 0.000 1.284 246 L HN 0.284 nan 8.230 nan 0.000 0.424 247 Y N 0.805 121.314 120.300 0.348 0.000 2.485 247 Y HA 0.700 5.264 4.550 0.024 0.000 0.345 247 Y C -0.261 175.848 175.900 0.348 0.000 0.998 247 Y CA -0.758 57.578 58.100 0.393 0.000 1.059 247 Y CB 2.133 40.775 38.460 0.304 0.000 1.234 247 Y HN 0.597 nan 8.280 nan 0.000 0.461 248 Q N 0.833 120.885 119.800 0.421 0.000 2.379 248 Q HA 0.567 4.920 4.340 0.023 0.000 0.278 248 Q C -1.713 174.400 176.000 0.189 0.000 1.068 248 Q CA -1.435 54.474 55.803 0.178 0.000 0.816 248 Q CB 2.536 31.149 28.738 -0.210 0.000 1.387 248 Q HN 0.486 nan 8.270 nan 0.000 0.413 249 Q N 2.167 122.063 119.800 0.159 0.000 2.340 249 Q HA 0.393 4.746 4.340 0.023 0.000 0.259 249 Q C -1.470 174.538 176.000 0.014 0.000 0.964 249 Q CA -0.131 55.735 55.803 0.105 0.000 0.900 249 Q CB 1.184 30.011 28.738 0.149 0.000 1.228 249 Q HN 0.695 nan 8.270 nan 0.000 0.449 250 N N 1.857 120.519 118.700 -0.062 0.000 2.402 250 N HA 0.111 4.865 4.740 0.023 0.000 0.294 250 N C 0.107 175.380 175.510 -0.396 0.000 1.203 250 N CA -0.286 52.647 53.050 -0.194 0.000 0.838 250 N CB 1.040 39.536 38.487 0.015 0.000 1.306 250 N HN 0.862 nan 8.380 nan 0.000 0.510 251 H N 0.524 119.215 119.070 -0.631 0.000 2.457 251 H HA 0.038 4.608 4.556 0.024 0.000 0.297 251 H C 0.612 175.938 175.328 -0.004 0.000 1.092 251 H CA 1.817 57.683 56.048 -0.304 0.000 1.309 251 H CB 0.296 30.082 29.762 0.042 0.000 1.382 251 H HN 0.387 nan 8.280 nan 0.000 0.535 252 C N 1.273 120.693 119.300 0.201 0.000 2.557 252 C HA 0.660 5.134 4.460 0.023 0.000 0.281 252 C C 0.687 175.797 174.990 0.199 0.000 1.490 252 C CA 0.150 59.299 59.018 0.217 0.000 1.771 252 C CB -0.885 27.021 27.740 0.277 0.000 2.887 252 C HN 0.856 nan 8.230 nan 0.000 0.527 253 G N 0.840 109.665 108.800 0.043 0.000 2.381 253 G HA2 0.075 4.049 3.960 0.023 0.000 0.672 253 G HA3 0.075 4.049 3.960 0.023 0.000 0.672 253 G C -1.128 173.661 174.900 -0.186 0.000 1.324 253 G CA -0.977 44.022 45.100 -0.169 0.000 0.975 253 G HN 0.207 nan 8.290 nan 0.000 0.593 254 I N 0.730 121.099 120.570 -0.336 0.000 2.331 254 I HA 0.569 4.753 4.170 0.023 0.000 0.292 254 I C -0.441 175.530 176.117 -0.243 0.000 0.998 254 I CA -0.599 60.622 61.300 -0.132 0.000 1.267 254 I CB 1.082 39.031 38.000 -0.085 0.000 1.386 254 I HN 0.454 nan 8.210 nan 0.000 0.476 255 Y N 5.049 125.451 120.300 0.170 0.000 2.545 255 Y HA 0.668 5.232 4.550 0.023 0.000 0.348 255 Y C 0.009 176.140 175.900 0.385 0.000 1.002 255 Y CA -0.853 57.398 58.100 0.251 0.000 1.039 255 Y CB 1.958 40.532 38.460 0.190 0.000 1.271 255 Y HN 0.466 nan 8.280 nan 0.000 0.467 259 R N 2.789 123.191 120.500 -0.164 0.000 2.159 259 R HA -0.034 4.320 4.340 0.023 0.000 0.237 259 R C 1.666 177.920 176.300 -0.078 0.000 1.131 259 R CA 1.874 57.906 56.100 -0.112 0.000 0.982 259 R CB -0.001 30.320 30.300 0.035 0.000 0.868 259 R HN 0.412 nan 8.270 nan 0.000 0.453 260 R N -0.123 120.338 120.500 -0.064 0.000 2.120 260 R HA -0.082 4.272 4.340 0.023 0.000 0.234 260 R C 1.992 178.253 176.300 -0.065 0.000 1.123 260 R CA 1.775 57.844 56.100 -0.052 0.000 0.975 260 R CB -0.158 30.117 30.300 -0.041 0.000 0.866 260 R HN 0.433 nan 8.270 nan 0.000 0.446 261 E N -0.697 119.450 120.200 -0.088 0.000 2.170 261 E HA 0.041 4.405 4.350 0.023 0.000 0.191 261 E C 1.023 177.559 176.600 -0.106 0.000 0.981 261 E CA 0.515 56.862 56.400 -0.088 0.000 0.830 261 E CB 0.253 29.897 29.700 -0.094 0.000 0.775 261 E HN 0.474 nan 8.360 nan 0.000 0.470 262 G N 1.653 110.362 108.800 -0.152 0.000 2.160 262 G HA2 -0.263 3.710 3.960 0.023 0.000 0.251 262 G HA3 -0.263 3.710 3.960 0.023 0.000 0.251 262 G C -0.138 174.637 174.900 -0.208 0.000 1.008 262 G CA 0.497 45.494 45.100 -0.171 0.000 0.724 262 G HN 0.283 nan 8.290 nan 0.000 0.514 263 V N -0.184 119.584 119.914 -0.245 0.000 2.638 263 V HA 0.757 4.891 4.120 0.023 0.000 0.306 263 V C -0.593 175.358 176.094 -0.238 0.000 1.052 263 V CA -1.594 60.595 62.300 -0.186 0.000 0.885 263 V CB 1.088 32.870 31.823 -0.068 0.000 0.999 263 V HN 0.333 nan 8.190 nan 0.000 0.424 264 W N 5.688 126.948 121.300 -0.068 0.000 2.304 264 W HA 0.511 5.185 4.660 0.023 0.000 0.313 264 W C 0.365 176.956 176.519 0.121 0.000 1.323 264 W CA -0.304 57.029 57.345 -0.020 0.000 1.223 264 W CB 0.752 30.089 29.460 -0.204 0.000 1.237 264 W HN 0.324 nan 8.180 nan 0.000 0.535 265 K N 2.880 123.522 120.400 0.404 0.000 2.323 265 K HA 0.298 4.632 4.320 0.023 0.000 0.259 265 K C -0.041 176.745 176.600 0.309 0.000 0.947 265 K CA -1.261 55.206 56.287 0.300 0.000 0.819 265 K CB 1.729 34.311 32.500 0.136 0.000 1.109 265 K HN 0.303 nan 8.250 nan 0.000 0.429 266 R N 4.639 125.235 120.500 0.161 0.000 3.206 266 R HA 0.035 4.389 4.340 0.023 0.000 0.209 266 R C 1.313 177.568 176.300 -0.075 0.000 1.632 266 R CA -0.017 55.943 56.100 -0.233 0.000 1.234 266 R CB -0.563 29.553 30.300 -0.307 0.000 1.270 266 R HN 0.711 nan 8.270 nan 0.000 0.665 267 I N -0.303 120.294 120.570 0.045 0.000 2.530 267 I HA -0.057 4.127 4.170 0.023 0.000 0.257 267 I C 1.697 177.983 176.117 0.282 0.000 1.179 267 I CA 1.363 62.781 61.300 0.197 0.000 1.440 267 I CB -0.306 37.876 38.000 0.303 0.000 1.087 267 I HN 0.425 nan 8.210 nan 0.000 0.440 268 G N 1.272 110.090 108.800 0.030 0.000 2.501 268 G HA2 -0.218 3.756 3.960 0.023 0.000 0.220 268 G HA3 -0.218 3.756 3.960 0.023 0.000 0.220 268 G C 1.062 175.868 174.900 -0.156 0.000 1.114 268 G CA 0.806 45.802 45.100 -0.174 0.000 0.757 268 G HN 0.401 nan 8.290 nan 0.000 0.559 269 D N 0.716 121.071 120.400 -0.076 0.000 2.350 269 D HA 0.134 4.788 4.640 0.023 0.000 0.216 269 D C 1.767 178.072 176.300 0.008 0.000 0.968 269 D CA 0.759 54.730 54.000 -0.048 0.000 0.894 269 D CB 0.059 40.843 40.800 -0.028 0.000 0.909 269 D HN 0.394 nan 8.370 nan 0.000 0.520 273 R N 1.831 122.275 120.500 -0.094 0.000 2.103 273 R HA -0.170 4.184 4.340 0.023 0.000 0.242 273 R C 1.471 177.712 176.300 -0.099 0.000 1.142 273 R CA 2.099 58.145 56.100 -0.089 0.000 0.960 273 R CB 0.210 30.476 30.300 -0.057 0.000 0.858 273 R HN 0.700 nan 8.270 nan 0.000 0.439 274 E N 0.088 120.234 120.200 -0.090 0.000 2.347 274 E HA -0.074 4.290 4.350 0.023 0.000 0.196 274 E C 1.728 178.253 176.600 -0.125 0.000 1.008 274 E CA 0.898 57.246 56.400 -0.087 0.000 0.852 274 E CB -0.080 29.583 29.700 -0.061 0.000 0.783 274 E HN 0.260 nan 8.360 nan 0.000 0.505 275 V N 0.621 120.426 119.914 -0.182 0.000 2.575 275 V HA 0.194 4.328 4.120 0.023 0.000 0.242 275 V C 1.408 177.322 176.094 -0.299 0.000 1.045 275 V CA 0.903 63.041 62.300 -0.269 0.000 1.065 275 V CB -0.720 30.857 31.823 -0.410 0.000 0.717 275 V HN 0.577 nan 8.190 nan 0.000 0.467 276 G N 1.983 110.609 108.800 -0.291 0.000 2.796 276 G HA2 -0.200 3.774 3.960 0.023 0.000 0.226 276 G HA3 -0.200 3.774 3.960 0.023 0.000 0.226 276 G C -0.215 174.455 174.900 -0.383 0.000 1.381 276 G CA 0.153 45.085 45.100 -0.279 0.000 0.867 276 G HN 0.658 nan 8.290 nan 0.000 0.552 277 D N -1.044 119.154 120.400 -0.337 0.000 2.720 277 D HA 0.310 4.964 4.640 0.023 0.000 0.285 277 D C 0.416 176.533 176.300 -0.306 0.000 1.359 277 D CA -0.337 53.427 54.000 -0.393 0.000 0.818 277 D CB 0.058 40.614 40.800 -0.407 0.000 1.108 277 D HN 0.460 nan 8.370 nan 0.000 0.474 278 I N 0.631 121.032 120.570 -0.281 0.000 2.498 278 I HA 0.839 5.022 4.170 0.023 0.000 0.301 278 I C 1.141 177.088 176.117 -0.284 0.000 0.984 278 I CA -0.437 60.698 61.300 -0.275 0.000 1.204 278 I CB 1.029 38.863 38.000 -0.275 0.000 1.362 278 I HN 0.258 nan 8.210 nan 0.000 0.471 279 G N 3.208 111.822 108.800 -0.310 0.000 2.317 279 G HA2 0.362 4.336 3.960 0.023 0.000 0.293 279 G HA3 0.362 4.336 3.960 0.023 0.000 0.293 279 G C -0.904 173.828 174.900 -0.281 0.000 1.287 279 G CA -0.480 44.464 45.100 -0.260 0.000 0.850 279 G HN 0.271 nan 8.290 nan 0.000 0.515 280 F N 0.892 120.933 119.950 0.153 0.000 2.479 280 F HA 0.366 4.906 4.527 0.022 0.000 0.280 280 F C -1.533 174.376 175.800 0.181 0.000 0.982 280 F CA 0.696 58.789 58.000 0.155 0.000 1.276 280 F CB -0.059 38.939 39.000 -0.003 0.000 1.137 280 F HN 0.233 nan 8.300 nan 0.000 0.660 281 P HA 0.337 nan 4.420 nan 0.000 0.282 281 P C -1.019 176.452 177.300 0.286 0.000 1.259 281 P CA -0.038 63.240 63.100 0.297 0.000 0.826 281 P CB 2.623 34.469 31.700 0.244 0.000 1.064 282 I N 0.632 121.387 120.570 0.309 0.000 2.656 282 I HA 0.422 4.606 4.170 0.023 0.000 0.292 282 I C -1.540 174.789 176.117 0.353 0.000 1.144 282 I CA -0.990 60.504 61.300 0.323 0.000 1.038 282 I CB 2.162 40.347 38.000 0.308 0.000 1.244 282 I HN 0.007 nan 8.210 nan 0.000 0.420 283 V N 6.936 127.089 119.914 0.398 0.000 2.760 283 V HA 0.525 4.659 4.120 0.023 0.000 0.309 283 V C -0.619 175.767 176.094 0.487 0.000 1.077 283 V CA -0.690 61.871 62.300 0.435 0.000 0.910 283 V CB 2.150 34.237 31.823 0.440 0.000 1.008 283 V HN 0.526 nan 8.190 nan 0.000 0.424 284 V N 0.748 120.916 119.914 0.424 0.000 2.667 284 V HA 0.604 4.738 4.120 0.023 0.000 0.308 284 V C 0.035 176.449 176.094 0.534 0.000 1.048 284 V CA -0.649 61.886 62.300 0.392 0.000 0.928 284 V CB 1.630 33.693 31.823 0.400 0.000 1.004 284 V HN 0.945 nan 8.190 nan 0.000 0.444 285 H N 3.598 122.930 119.070 0.436 0.000 2.929 285 H HA 0.157 4.727 4.556 0.023 0.000 0.317 285 H C 1.002 176.557 175.328 0.378 0.000 1.031 285 H CA 0.503 56.835 56.048 0.474 0.000 1.466 285 H CB 1.517 31.457 29.762 0.296 0.000 1.482 285 H HN 0.885 nan 8.280 nan 0.000 0.561 286 Q N 4.563 124.519 119.800 0.260 0.000 2.133 286 Q HA -0.202 4.152 4.340 0.023 0.000 0.208 286 Q C 1.738 177.913 176.000 0.292 0.000 0.991 286 Q CA 1.789 57.694 55.803 0.171 0.000 0.867 286 Q CB 0.085 28.882 28.738 0.098 0.000 0.911 286 Q HN 0.715 nan 8.270 nan 0.000 0.417 287 R N -0.410 120.420 120.500 0.550 0.000 2.206 287 R HA 0.044 4.397 4.340 0.023 0.000 0.198 287 R C 0.130 176.653 176.300 0.372 0.000 0.986 287 R CA 0.178 56.545 56.100 0.444 0.000 1.029 287 R CB 0.426 30.946 30.300 0.367 0.000 0.966 287 R HN 0.010 nan 8.270 nan 0.000 0.487 288 D N 1.162 121.749 120.400 0.312 0.000 2.441 288 D HA 0.132 4.786 4.640 0.023 0.000 0.231 288 D C -1.856 174.361 176.300 -0.138 0.000 1.073 288 D CA -2.629 51.337 54.000 -0.056 0.000 0.850 288 D CB 1.714 42.255 40.800 -0.431 0.000 1.062 288 D HN -0.127 nan 8.370 nan 0.000 0.524 289 P HA -0.028 nan 4.420 nan 0.000 0.234 289 P C 0.803 177.980 177.300 -0.205 0.000 1.167 289 P CA 0.423 63.057 63.100 -0.778 0.000 0.763 289 P CB 0.388 31.719 31.700 -0.615 0.000 0.835 290 R N -1.032 119.360 120.500 -0.180 0.000 2.276 290 R HA 0.133 4.487 4.340 0.023 0.000 0.196 290 R C 0.389 176.528 176.300 -0.269 0.000 0.961 290 R CA 0.536 56.545 56.100 -0.150 0.000 1.024 290 R CB -0.039 30.171 30.300 -0.151 0.000 0.940 290 R HN 0.091 nan 8.270 nan 0.000 0.480 291 T N 1.160 115.529 114.554 -0.307 0.000 2.749 291 T HA 0.461 4.825 4.350 0.023 0.000 0.287 291 T C -0.732 173.650 174.700 -0.530 0.000 0.970 291 T CA -0.295 61.531 62.100 -0.458 0.000 0.980 291 T CB 2.016 70.627 68.868 -0.428 0.000 0.924 291 T HN -0.231 nan 8.240 nan 0.000 0.456 292 V N 3.548 123.044 119.914 -0.697 0.000 3.012 292 V HA 0.536 4.670 4.120 0.023 0.000 0.307 292 V C -1.258 174.619 176.094 -0.362 0.000 1.166 292 V CA -1.057 60.976 62.300 -0.445 0.000 0.974 292 V CB 2.547 34.064 31.823 -0.510 0.000 1.040 292 V HN 0.813 nan 8.190 nan 0.000 0.428 293 W N 3.395 124.822 121.300 0.212 0.000 2.736 293 W HA 0.790 5.465 4.660 0.025 0.000 0.335 293 W C -0.508 176.177 176.519 0.277 0.000 1.059 293 W CA -0.630 56.887 57.345 0.288 0.000 1.226 293 W CB 2.061 31.687 29.460 0.276 0.000 1.416 293 W HN 0.554 nan 8.180 nan 0.000 0.505 294 V N 0.153 120.343 119.914 0.460 0.000 3.141 294 V HA 0.681 4.815 4.120 0.023 0.000 0.312 294 V C -1.729 174.499 176.094 0.224 0.000 1.157 294 V CA -1.131 61.330 62.300 0.269 0.000 1.041 294 V CB 2.801 34.657 31.823 0.055 0.000 1.071 294 V HN 0.386 nan 8.190 nan 0.000 0.441 295 F N 2.954 122.894 119.950 -0.016 0.000 2.564 295 F HA 0.768 5.307 4.527 0.020 0.000 0.368 295 F C -2.520 173.195 175.800 -0.141 0.000 1.127 295 F CA -2.006 55.911 58.000 -0.138 0.000 1.170 295 F CB 1.236 40.076 39.000 -0.265 0.000 1.397 295 F HN 0.469 nan 8.300 nan 0.000 0.493 299 G N 1.269 110.002 108.800 -0.112 0.000 3.820 299 G HA2 0.173 4.146 3.960 0.023 0.000 0.293 299 G HA3 0.173 4.146 3.960 0.023 0.000 0.293 299 G C 1.084 175.972 174.900 -0.020 0.000 1.152 299 G CA 0.345 45.377 45.100 -0.113 0.000 0.921 299 G HN 0.358 nan 8.290 nan 0.000 0.544 300 S N -0.999 114.697 115.700 -0.007 0.000 2.522 300 S HA 0.043 4.526 4.470 0.023 0.000 0.227 300 S C 0.615 175.243 174.600 0.047 0.000 0.986 300 S CA 0.093 58.304 58.200 0.018 0.000 0.929 300 S CB 0.375 63.577 63.200 0.003 0.000 0.769 300 S HN 0.276 nan 8.310 nan 0.000 0.529 301 D N 1.483 121.917 120.400 0.055 0.000 2.451 301 D HA 0.401 5.055 4.640 0.023 0.000 0.259 301 D C 0.197 176.569 176.300 0.120 0.000 1.201 301 D CA -0.286 53.755 54.000 0.069 0.000 1.028 301 D CB 1.389 42.219 40.800 0.050 0.000 1.095 301 D HN 0.181 nan 8.370 nan 0.000 0.539 302 V N -0.570 119.416 119.914 0.120 0.000 2.775 302 V HA 0.231 4.365 4.120 0.023 0.000 0.299 302 V C -0.051 176.169 176.094 0.209 0.000 1.062 302 V CA -1.003 61.401 62.300 0.173 0.000 1.063 302 V CB 0.449 32.356 31.823 0.141 0.000 0.994 302 V HN 0.581 nan 8.190 nan 0.000 0.483 303 W N 6.426 127.763 121.300 0.062 0.000 2.231 303 W HA 0.374 5.049 4.660 0.025 0.000 0.341 303 W C -1.183 175.304 176.519 -0.054 0.000 1.298 303 W CA -1.044 56.262 57.345 -0.065 0.000 1.266 303 W CB 0.689 30.001 29.460 -0.247 0.000 1.172 303 W HN 0.642 nan 8.180 nan 0.000 0.568 304 P HA 0.118 nan 4.420 nan 0.000 0.258 304 P C -0.580 176.533 177.300 -0.312 0.000 1.416 304 P CA 0.100 62.422 63.100 -1.296 0.000 0.927 304 P CB 0.164 30.844 31.700 -1.700 0.000 1.444 305 R N 0.504 120.941 120.500 -0.106 0.000 2.370 305 R HA 0.366 4.720 4.340 0.023 0.000 0.309 305 R C -0.357 175.964 176.300 0.035 0.000 1.059 305 R CA -0.135 55.960 56.100 -0.009 0.000 0.981 305 R CB 0.717 31.021 30.300 0.008 0.000 0.972 305 R HN -0.041 nan 8.270 nan 0.000 0.437 306 V N 2.433 122.375 119.914 0.046 0.000 2.487 306 V HA 0.297 4.431 4.120 0.023 0.000 0.298 306 V C -0.177 175.960 176.094 0.073 0.000 1.028 306 V CA -0.661 61.646 62.300 0.013 0.000 0.860 306 V CB 2.030 33.822 31.823 -0.051 0.000 0.991 306 V HN 0.735 nan 8.190 nan 0.000 0.427 307 S N 5.600 121.330 115.700 0.050 0.000 2.568 307 S HA 0.691 5.175 4.470 0.023 0.000 0.302 307 S C -2.606 172.064 174.600 0.116 0.000 1.082 307 S CA -1.071 57.177 58.200 0.080 0.000 1.009 307 S CB 2.255 65.490 63.200 0.060 0.000 1.069 307 S HN 0.687 nan 8.310 nan 0.000 0.500 308 P HA 0.360 nan 4.420 nan 0.000 0.276 308 P C -0.220 177.267 177.300 0.311 0.000 1.244 308 P CA -0.302 62.937 63.100 0.230 0.000 0.801 308 P CB 0.503 32.385 31.700 0.304 0.000 1.006 309 G N -0.523 108.348 108.800 0.119 0.000 2.491 309 G HA2 0.465 4.438 3.960 0.023 0.000 0.327 309 G HA3 0.465 4.438 3.960 0.023 0.000 0.327 309 G C 0.883 175.448 174.900 -0.558 0.000 1.189 309 G CA -0.556 44.518 45.100 -0.044 0.000 0.956 309 G HN 0.502 nan 8.290 nan 0.000 0.491 310 G N -1.081 107.036 108.800 -1.138 0.000 2.985 310 G HA2 0.136 4.110 3.960 0.023 0.000 0.209 310 G HA3 0.136 4.110 3.960 0.023 0.000 0.209 310 G C 0.633 175.057 174.900 -0.794 0.000 1.165 310 G CA 0.052 44.138 45.100 -1.690 0.000 0.776 310 G HN 0.424 nan 8.290 nan 0.000 0.541 311 K N 1.959 122.059 120.400 -0.499 0.000 2.624 311 K HA 0.258 4.591 4.320 0.023 0.000 0.200 311 K C -2.682 173.730 176.600 -0.314 0.000 1.036 311 K CA -1.472 54.613 56.287 -0.336 0.000 1.029 311 K CB 2.053 34.406 32.500 -0.246 0.000 1.317 311 K HN 0.074 nan 8.250 nan 0.000 0.555 312 P HA 0.178 nan 4.420 nan 0.000 0.271 312 P C -0.900 176.156 177.300 -0.407 0.000 1.216 312 P CA -0.253 62.645 63.100 -0.336 0.000 0.776 312 P CB 1.336 32.926 31.700 -0.184 0.000 0.881 313 A N 2.196 124.639 122.820 -0.627 0.000 2.594 313 A HA 0.502 4.836 4.320 0.023 0.000 0.296 313 A C -1.117 176.081 177.584 -0.643 0.000 1.061 313 A CA -0.604 51.130 52.037 -0.505 0.000 0.689 313 A CB 1.125 19.927 19.000 -0.329 0.000 1.280 313 A HN 0.278 nan 8.150 nan 0.000 0.406 314 V N 1.361 121.077 119.914 -0.329 0.000 2.617 314 V HA 0.511 4.645 4.120 0.023 0.000 0.298 314 V C -0.966 175.153 176.094 0.042 0.000 1.048 314 V CA -0.158 62.115 62.300 -0.044 0.000 0.964 314 V CB 1.350 33.313 31.823 0.234 0.000 1.004 314 V HN 0.756 nan 8.190 nan 0.000 0.466 315 Y N 1.947 122.308 120.300 0.101 0.000 2.393 315 Y HA 0.626 5.191 4.550 0.024 0.000 0.341 315 Y C 0.033 176.156 175.900 0.372 0.000 0.988 315 Y CA -0.482 57.727 58.100 0.182 0.000 1.078 315 Y CB 2.072 40.551 38.460 0.032 0.000 1.203 315 Y HN 0.396 nan 8.280 nan 0.000 0.453 316 V N 2.696 122.848 119.914 0.396 0.000 2.769 316 V HA 0.702 4.836 4.120 0.023 0.000 0.312 316 V C -0.709 175.401 176.094 0.025 0.000 1.058 316 V CA -0.278 62.086 62.300 0.106 0.000 0.952 316 V CB 2.160 33.951 31.823 -0.053 0.000 1.019 316 V HN 0.823 nan 8.190 nan 0.000 0.445 317 T N 5.192 119.498 114.554 -0.413 0.000 2.861 317 T HA 0.521 4.885 4.350 0.023 0.000 0.287 317 T C 0.236 174.621 174.700 -0.525 0.000 1.003 317 T CA -0.576 61.107 62.100 -0.695 0.000 0.977 317 T CB 1.104 69.110 68.868 -1.436 0.000 0.996 317 T HN 0.772 nan 8.240 nan 0.000 0.448 318 R N 2.201 122.471 120.500 -0.383 0.000 2.543 318 R HA 0.210 4.564 4.340 0.023 0.000 0.323 318 R C -0.393 175.758 176.300 -0.248 0.000 1.002 318 R CA 0.049 55.969 56.100 -0.300 0.000 1.106 318 R CB 0.404 30.578 30.300 -0.211 0.000 1.280 318 R HN 0.634 nan 8.270 nan 0.000 0.549 319 D N -0.776 119.459 120.400 -0.275 0.000 2.837 319 D HA 0.188 4.842 4.640 0.023 0.000 0.340 319 D C 0.368 176.554 176.300 -0.191 0.000 1.451 319 D CA -0.382 53.497 54.000 -0.202 0.000 0.798 319 D CB 0.633 41.330 40.800 -0.171 0.000 1.169 319 D HN 0.003 nan 8.370 nan 0.000 0.449 320 A N -0.194 122.515 122.820 -0.185 0.000 2.826 320 A HA 0.110 4.443 4.320 0.023 0.000 0.274 320 A C 1.749 179.303 177.584 -0.051 0.000 1.443 320 A CA 1.333 53.350 52.037 -0.033 0.000 0.833 320 A CB -1.956 17.060 19.000 0.028 0.000 1.023 320 A HN 1.705 nan 8.150 nan 0.000 0.600 321 G N -2.385 106.213 108.800 -0.337 0.000 2.176 321 G HA2 -0.235 3.739 3.960 0.023 0.000 0.232 321 G HA3 -0.235 3.739 3.960 0.023 0.000 0.232 321 G C 0.436 175.174 174.900 -0.269 0.000 0.986 321 G CA 1.089 45.945 45.100 -0.406 0.000 0.643 321 G HN 0.921 nan 8.290 nan 0.000 0.522 322 E N 0.240 120.305 120.200 -0.226 0.000 2.150 322 E HA 0.166 4.529 4.350 0.023 0.000 0.193 322 E C 1.398 177.924 176.600 -0.122 0.000 0.985 322 E CA 1.181 57.510 56.400 -0.119 0.000 0.814 322 E CB 0.033 29.676 29.700 -0.096 0.000 0.752 322 E HN 0.812 nan 8.360 nan 0.000 0.466 323 S N -0.980 114.563 115.700 -0.261 0.000 2.564 323 S HA 0.542 5.026 4.470 0.023 0.000 0.274 323 S C -1.651 172.743 174.600 -0.344 0.000 1.124 323 S CA -1.069 57.036 58.200 -0.158 0.000 0.869 323 S CB 0.984 64.136 63.200 -0.079 0.000 1.105 323 S HN 0.188 nan 8.310 nan 0.000 0.472 324 W N 0.409 121.726 121.300 0.028 0.000 2.915 324 W HA 0.666 5.339 4.660 0.022 0.000 0.337 324 W C -0.741 175.852 176.519 0.124 0.000 1.102 324 W CA -0.352 57.043 57.345 0.084 0.000 1.224 324 W CB 2.116 31.646 29.460 0.117 0.000 1.416 324 W HN 0.606 nan 8.180 nan 0.000 0.503 325 Q N 1.667 121.662 119.800 0.326 0.000 2.365 325 Q HA 0.448 4.802 4.340 0.023 0.000 0.269 325 Q C -0.508 175.412 176.000 -0.133 0.000 1.061 325 Q CA -1.051 54.823 55.803 0.118 0.000 0.816 325 Q CB 2.273 31.030 28.738 0.031 0.000 1.325 325 Q HN 0.350 nan 8.270 nan 0.000 0.446 326 R N 1.538 121.795 120.500 -0.404 0.000 2.340 326 R HA 0.222 4.576 4.340 0.023 0.000 0.300 326 R C -0.789 175.276 176.300 -0.393 0.000 1.069 326 R CA 0.105 55.654 56.100 -0.918 0.000 0.984 326 R CB 0.595 30.525 30.300 -0.618 0.000 1.003 326 R HN 0.603 nan 8.270 nan 0.000 0.459 327 Q N 3.341 122.955 119.800 -0.310 0.000 2.394 327 Q HA 0.144 4.498 4.340 0.023 0.000 0.261 327 Q C -1.017 175.017 176.000 0.056 0.000 1.023 327 Q CA -0.464 55.344 55.803 0.008 0.000 0.720 327 Q CB 1.716 30.611 28.738 0.263 0.000 1.241 327 Q HN 0.706 nan 8.270 nan 0.000 0.483 328 D N 0.656 121.064 120.400 0.015 0.000 2.562 328 D HA 0.043 4.697 4.640 0.023 0.000 0.246 328 D C -0.192 176.138 176.300 0.051 0.000 1.347 328 D CA -0.428 53.556 54.000 -0.027 0.000 0.800 328 D CB 0.401 41.117 40.800 -0.140 0.000 1.111 328 D HN 0.161 nan 8.370 nan 0.000 0.508 329 R N 0.522 121.086 120.500 0.106 0.000 2.401 329 R HA 0.472 4.825 4.340 0.023 0.000 0.299 329 R C 1.159 177.593 176.300 0.223 0.000 1.064 329 R CA 0.882 57.028 56.100 0.076 0.000 1.000 329 R CB 0.635 30.875 30.300 -0.100 0.000 0.973 329 R HN 0.291 nan 8.270 nan 0.000 0.438 330 G N 2.272 111.186 108.800 0.190 0.000 2.234 330 G HA2 -0.263 3.710 3.960 0.023 0.000 0.235 330 G HA3 -0.263 3.710 3.960 0.023 0.000 0.235 330 G C 0.180 175.195 174.900 0.192 0.000 0.997 330 G CA -0.452 44.808 45.100 0.267 0.000 0.623 330 G HN 0.421 nan 8.290 nan 0.000 0.514 331 L N 1.587 122.785 121.223 -0.042 0.000 2.421 331 L HA 0.461 4.815 4.340 0.023 0.000 0.263 331 L C -1.752 175.006 176.870 -0.186 0.000 1.122 331 L CA -2.127 52.483 54.840 -0.382 0.000 0.804 331 L CB 0.535 42.293 42.059 -0.501 0.000 1.150 331 L HN -0.113 nan 8.230 nan 0.000 0.457 332 P HA -0.025 nan 4.420 nan 0.000 0.262 332 P C 0.625 177.849 177.300 -0.126 0.000 1.182 332 P CA 0.036 63.086 63.100 -0.084 0.000 0.761 332 P CB 0.569 32.228 31.700 -0.068 0.000 0.795 333 T N -0.464 114.041 114.554 -0.083 0.000 2.812 333 T HA -0.054 4.310 4.350 0.023 0.000 0.264 333 T C 0.352 174.976 174.700 -0.127 0.000 1.042 333 T CA 1.131 63.176 62.100 -0.092 0.000 1.140 333 T CB -0.530 68.307 68.868 -0.052 0.000 0.870 333 T HN 0.548 nan 8.240 nan 0.000 0.445 334 D N -1.963 118.361 120.400 -0.127 0.000 2.665 334 D HA 0.270 4.923 4.640 0.023 0.000 0.287 334 D C -1.015 175.184 176.300 -0.168 0.000 1.266 334 D CA -0.867 53.031 54.000 -0.170 0.000 0.830 334 D CB 0.133 40.865 40.800 -0.113 0.000 1.356 334 D HN -0.139 nan 8.370 nan 0.000 0.437 335 Q N -1.428 118.243 119.800 -0.214 0.000 2.435 335 Q HA -0.113 4.241 4.340 0.023 0.000 0.312 335 Q C -0.976 174.920 176.000 -0.173 0.000 1.333 335 Q CA 1.307 57.059 55.803 -0.085 0.000 0.883 335 Q CB -1.781 27.036 28.738 0.132 0.000 1.170 335 Q HN 0.751 nan 8.270 nan 0.000 0.443 336 A N 0.083 122.589 122.820 -0.523 0.000 2.466 336 A HA 0.510 4.844 4.320 0.023 0.000 0.291 336 A C -0.836 176.468 177.584 -0.467 0.000 1.234 336 A CA -0.627 51.225 52.037 -0.308 0.000 0.752 336 A CB 0.452 19.335 19.000 -0.195 0.000 1.153 336 A HN 0.322 nan 8.150 nan 0.000 0.458 337 W N 3.526 124.826 121.300 -0.000 0.000 2.175 337 W HA 0.540 5.213 4.660 0.022 0.000 0.350 337 W C -0.639 175.887 176.519 0.010 0.000 0.877 337 W CA -0.625 56.722 57.345 0.003 0.000 1.544 337 W CB 0.443 29.902 29.460 -0.002 0.000 1.585 337 W HN 0.338 nan 8.180 nan 0.000 0.347 338 L N 2.466 123.763 121.223 0.123 0.000 2.292 338 L HA 0.478 4.832 4.340 0.023 0.000 0.284 338 L C 0.606 177.546 176.870 0.117 0.000 1.065 338 L CA -0.051 54.845 54.840 0.093 0.000 0.806 338 L CB 1.109 43.210 42.059 0.070 0.000 1.175 338 L HN 0.060 nan 8.230 nan 0.000 0.431 339 T N 2.882 117.441 114.554 0.008 0.000 2.797 339 T HA 0.638 5.002 4.350 0.023 0.000 0.279 339 T C -0.498 174.085 174.700 -0.196 0.000 0.991 339 T CA -0.444 61.648 62.100 -0.013 0.000 0.979 339 T CB 1.442 70.303 68.868 -0.012 0.000 0.943 339 T HN 0.197 nan 8.240 nan 0.000 0.444 340 V N 4.535 124.306 119.914 -0.238 0.000 2.376 340 V HA 0.364 4.498 4.120 0.023 0.000 0.287 340 V C 0.253 176.289 176.094 -0.096 0.000 1.015 340 V CA -0.995 61.087 62.300 -0.363 0.000 0.834 340 V CB 1.454 32.697 31.823 -0.967 0.000 1.001 340 V HN 0.744 nan 8.190 nan 0.000 0.428 341 K N 2.772 123.092 120.400 -0.134 0.000 2.118 341 K HA 0.402 4.736 4.320 0.023 0.000 0.240 341 K C 1.171 177.787 176.600 0.026 0.000 1.035 341 K CA -0.544 55.648 56.287 -0.158 0.000 0.899 341 K CB 1.008 33.422 32.500 -0.143 0.000 1.085 341 K HN 0.454 nan 8.250 nan 0.000 0.498 342 R N 0.835 121.378 120.500 0.071 0.000 2.103 342 R HA -0.220 4.134 4.340 0.023 0.000 0.242 342 R C 1.633 178.059 176.300 0.209 0.000 1.142 342 R CA 1.842 58.078 56.100 0.227 0.000 0.960 342 R CB -0.128 30.339 30.300 0.278 0.000 0.858 342 R HN 0.512 nan 8.270 nan 0.000 0.439 343 Q N -0.539 119.324 119.800 0.105 0.000 2.319 343 Q HA 0.258 4.612 4.340 0.023 0.000 0.202 343 Q C -0.069 175.944 176.000 0.021 0.000 0.896 343 Q CA -0.173 55.623 55.803 -0.011 0.000 0.942 343 Q CB 1.151 29.709 28.738 -0.299 0.000 1.083 343 Q HN 0.271 nan 8.270 nan 0.000 0.510 347 A N 1.851 124.796 122.820 0.210 0.000 2.498 347 A HA 0.793 5.127 4.320 0.023 0.000 0.298 347 A C -0.913 176.787 177.584 0.194 0.000 1.075 347 A CA -0.496 51.624 52.037 0.139 0.000 0.714 347 A CB 1.474 20.454 19.000 -0.032 0.000 1.299 347 A HN 0.961 nan 8.150 nan 0.000 0.407 348 D N 0.245 120.776 120.400 0.218 0.000 2.506 348 D HA 0.588 5.242 4.640 0.023 0.000 0.272 348 D C 0.414 176.792 176.300 0.131 0.000 1.214 348 D CA 0.110 54.218 54.000 0.181 0.000 1.067 348 D CB 1.181 42.082 40.800 0.167 0.000 1.117 348 D HN 0.622 nan 8.370 nan 0.000 0.578 349 A N -0.888 122.052 122.820 0.200 0.000 2.594 349 A HA 0.213 4.547 4.320 0.023 0.000 0.287 349 A C -0.307 177.406 177.584 0.216 0.000 1.227 349 A CA -0.369 51.763 52.037 0.157 0.000 0.952 349 A CB -0.839 18.239 19.000 0.130 0.000 1.161 349 A HN 0.486 nan 8.150 nan 0.000 0.524 350 H N -0.179 118.917 119.070 0.043 0.000 2.581 350 H HA 0.607 5.178 4.556 0.024 0.000 0.369 350 H C 0.483 175.838 175.328 0.045 0.000 1.351 350 H CA 0.180 56.255 56.048 0.046 0.000 1.434 350 H CB 0.837 30.633 29.762 0.055 0.000 1.558 350 H HN 0.298 nan 8.280 nan 0.000 0.608 351 A N 2.163 125.079 122.820 0.160 0.000 2.323 351 A HA 0.443 4.777 4.320 0.023 0.000 0.305 351 A C -2.200 175.455 177.584 0.118 0.000 1.275 351 A CA -1.354 50.760 52.037 0.127 0.000 0.804 351 A CB -0.190 18.865 19.000 0.091 0.000 1.152 351 A HN 0.521 nan 8.150 nan 0.000 0.487 352 P HA 0.340 nan 4.420 nan 0.000 0.274 352 P C -0.159 177.209 177.300 0.113 0.000 1.237 352 P CA -0.377 62.803 63.100 0.133 0.000 0.793 352 P CB 0.649 32.414 31.700 0.108 0.000 0.977 353 V N 1.254 121.229 119.914 0.101 0.000 2.585 353 V HA 0.313 4.447 4.120 0.023 0.000 0.296 353 V C 1.241 177.280 176.094 -0.091 0.000 1.035 353 V CA 0.514 62.810 62.300 -0.007 0.000 1.084 353 V CB 0.364 32.097 31.823 -0.150 0.000 0.953 353 V HN 0.847 nan 8.190 nan 0.000 0.483 354 G N 3.972 112.685 108.800 -0.145 0.000 2.389 354 G HA2 0.590 4.563 3.960 0.023 0.000 0.317 354 G HA3 0.590 4.563 3.960 0.023 0.000 0.317 354 G C -0.977 173.565 174.900 -0.596 0.000 1.137 354 G CA -0.368 44.516 45.100 -0.361 0.000 0.870 354 G HN 0.615 nan 8.290 nan 0.000 0.496 355 V N 1.064 120.409 119.914 -0.949 0.000 2.789 355 V HA 0.623 4.757 4.120 0.023 0.000 0.311 355 V C -1.256 174.416 176.094 -0.704 0.000 1.073 355 V CA -0.763 61.087 62.300 -0.750 0.000 0.921 355 V CB 1.527 32.875 31.823 -0.793 0.000 1.009 355 V HN 0.723 nan 8.190 nan 0.000 0.426 356 Y N 3.624 124.020 120.300 0.160 0.000 2.534 356 Y HA 0.814 5.376 4.550 0.020 0.000 0.345 356 Y C -0.503 175.534 175.900 0.229 0.000 1.031 356 Y CA -1.046 57.157 58.100 0.172 0.000 1.022 356 Y CB 2.188 40.632 38.460 -0.027 0.000 1.292 356 Y HN 0.706 nan 8.280 nan 0.000 0.459 357 F N -0.977 119.086 119.950 0.188 0.000 2.631 357 F HA 0.987 5.529 4.527 0.025 0.000 0.308 357 F C -0.666 175.109 175.800 -0.041 0.000 1.097 357 F CA -1.501 56.496 58.000 -0.004 0.000 0.952 357 F CB 1.572 40.462 39.000 -0.183 0.000 1.307 357 F HN 0.616 nan 8.300 nan 0.000 0.450 358 G N 0.581 109.444 108.800 0.104 0.000 2.513 358 G HA2 0.568 4.542 3.960 0.023 0.000 0.317 358 G HA3 0.568 4.542 3.960 0.023 0.000 0.317 358 G C -1.139 173.736 174.900 -0.042 0.000 1.277 358 G CA -0.622 44.457 45.100 -0.036 0.000 0.955 358 G HN 1.012 nan 8.290 nan 0.000 0.484 359 T N -1.656 112.851 114.554 -0.078 0.000 2.944 359 T HA 0.479 4.843 4.350 0.023 0.000 0.284 359 T C 1.671 176.202 174.700 -0.282 0.000 1.010 359 T CA 0.348 62.363 62.100 -0.143 0.000 1.025 359 T CB 1.478 70.322 68.868 -0.039 0.000 1.079 359 T HN 0.690 nan 8.240 nan 0.000 0.516 360 T N -1.877 112.451 114.554 -0.376 0.000 2.962 360 T HA 0.089 4.452 4.350 0.023 0.000 0.270 360 T C 2.059 176.537 174.700 -0.370 0.000 1.088 360 T CA 0.913 62.621 62.100 -0.653 0.000 1.127 360 T CB -0.886 67.566 68.868 -0.693 0.000 0.883 360 T HN 0.854 nan 8.240 nan 0.000 0.493 361 G N 0.498 109.175 108.800 -0.205 0.000 2.848 361 G HA2 0.400 4.374 3.960 0.023 0.000 0.208 361 G HA3 0.400 4.374 3.960 0.023 0.000 0.208 361 G C 1.167 175.965 174.900 -0.170 0.000 1.152 361 G CA -0.030 44.991 45.100 -0.132 0.000 0.789 361 G HN 1.248 nan 8.290 nan 0.000 0.531 362 G N -0.471 108.197 108.800 -0.220 0.000 2.132 362 G HA2 -0.207 3.766 3.960 0.023 0.000 0.228 362 G HA3 -0.207 3.766 3.960 0.023 0.000 0.228 362 G C -0.113 174.609 174.900 -0.297 0.000 1.000 362 G CA 0.091 45.031 45.100 -0.267 0.000 0.693 362 G HN 0.542 nan 8.290 nan 0.000 0.515 363 E N -0.281 119.772 120.200 -0.244 0.000 2.204 363 E HA 0.606 4.970 4.350 0.023 0.000 0.276 363 E C -0.014 176.392 176.600 -0.324 0.000 0.974 363 E CA -0.921 55.287 56.400 -0.319 0.000 0.815 363 E CB 1.498 31.079 29.700 -0.198 0.000 1.119 363 E HN 0.133 nan 8.360 nan 0.000 0.393 364 I N 2.817 123.101 120.570 -0.477 0.000 2.355 364 I HA 0.252 4.436 4.170 0.023 0.000 0.288 364 I C -0.906 174.845 176.117 -0.610 0.000 0.999 364 I CA -0.533 60.508 61.300 -0.433 0.000 1.163 364 I CB 0.501 38.270 38.000 -0.384 0.000 1.316 364 I HN 0.490 nan 8.210 nan 0.000 0.454 365 W N 5.271 126.187 121.300 -0.639 0.000 2.469 365 W HA 0.691 5.360 4.660 0.015 0.000 0.320 365 W C 0.039 176.410 176.519 -0.247 0.000 1.086 365 W CA -0.444 56.551 57.345 -0.583 0.000 1.211 365 W CB 1.829 30.593 29.460 -1.160 0.000 1.298 365 W HN 0.533 nan 8.180 nan 0.000 0.525 366 A N 2.184 125.108 122.820 0.174 0.000 2.386 366 A HA 0.762 5.096 4.320 0.023 0.000 0.311 366 A C -1.040 176.482 177.584 -0.103 0.000 1.068 366 A CA -0.661 51.396 52.037 0.034 0.000 0.743 366 A CB 1.851 20.798 19.000 -0.089 0.000 1.258 366 A HN 0.381 nan 8.150 nan 0.000 0.429 367 S N 0.583 115.938 115.700 -0.575 0.000 2.532 367 S HA 0.616 5.100 4.470 0.023 0.000 0.299 367 S C 0.269 174.564 174.600 -0.509 0.000 1.105 367 S CA 0.230 57.995 58.200 -0.724 0.000 1.018 367 S CB 1.501 63.868 63.200 -1.388 0.000 1.021 367 S HN 1.767 nan 8.310 nan 0.000 0.483 368 A N 3.106 125.773 122.820 -0.255 0.000 2.465 368 A HA 0.325 4.659 4.320 0.023 0.000 0.255 368 A C 0.171 177.694 177.584 -0.101 0.000 1.274 368 A CA -0.041 51.919 52.037 -0.128 0.000 0.920 368 A CB -0.076 18.922 19.000 -0.003 0.000 1.033 368 A HN 0.799 nan 8.150 nan 0.000 0.516 369 D N -0.874 119.437 120.400 -0.148 0.000 2.945 369 D HA 0.154 4.808 4.640 0.023 0.000 0.369 369 D C -0.238 176.040 176.300 -0.036 0.000 1.294 369 D CA -0.239 53.732 54.000 -0.049 0.000 0.778 369 D CB -1.049 39.760 40.800 0.015 0.000 1.188 369 D HN 0.315 nan 8.370 nan 0.000 0.479 370 E N -0.241 119.928 120.200 -0.052 0.000 2.586 370 E HA -0.207 4.157 4.350 0.023 0.000 0.259 370 E C 0.963 177.652 176.600 0.149 0.000 1.107 370 E CA 0.525 57.008 56.400 0.138 0.000 0.754 370 E CB -1.680 28.239 29.700 0.364 0.000 1.335 370 E HN 0.744 nan 8.360 nan 0.000 0.411 371 G N -0.400 108.226 108.800 -0.291 0.000 2.176 371 G HA2 -0.361 3.612 3.960 0.023 0.000 0.253 371 G HA3 -0.361 3.612 3.960 0.023 0.000 0.253 371 G C 0.722 175.446 174.900 -0.293 0.000 0.979 371 G CA 0.481 45.343 45.100 -0.398 0.000 0.641 371 G HN 0.301 nan 8.290 nan 0.000 0.530 372 E N 0.127 120.205 120.200 -0.203 0.000 2.106 372 E HA -0.019 4.345 4.350 0.023 0.000 0.192 372 E C 0.679 176.998 176.600 -0.468 0.000 0.984 372 E CA 1.320 57.594 56.400 -0.209 0.000 0.806 372 E CB -0.021 29.632 29.700 -0.078 0.000 0.750 372 E HN 0.808 nan 8.360 nan 0.000 0.458 373 H N -2.164 116.719 119.070 -0.313 0.000 2.637 373 H HA 0.365 4.933 4.556 0.020 0.000 0.363 373 H C -1.086 173.975 175.328 -0.445 0.000 1.131 373 H CA -0.648 55.274 56.048 -0.211 0.000 1.183 373 H CB 0.999 30.709 29.762 -0.086 0.000 1.637 373 H HN -0.091 nan 8.280 nan 0.000 0.531 374 W N 1.012 122.423 121.300 0.186 0.000 2.761 374 W HA 0.535 5.204 4.660 0.015 0.000 0.340 374 W C -0.722 175.962 176.519 0.275 0.000 1.072 374 W CA -0.680 56.785 57.345 0.201 0.000 1.215 374 W CB 2.025 31.600 29.460 0.192 0.000 1.420 374 W HN 0.414 nan 8.180 nan 0.000 0.519 375 Q N 1.940 122.022 119.800 0.470 0.000 2.305 375 Q HA 0.402 4.756 4.340 0.023 0.000 0.271 375 Q C -1.284 174.678 176.000 -0.063 0.000 1.046 375 Q CA -0.611 55.325 55.803 0.221 0.000 0.798 375 Q CB 1.689 30.486 28.738 0.098 0.000 1.286 375 Q HN 0.637 nan 8.270 nan 0.000 0.435 376 C N 6.624 125.588 119.300 -0.560 0.000 2.540 376 C HA 0.382 4.856 4.460 0.023 0.000 0.377 376 C C 1.412 176.059 174.990 -0.572 0.000 1.274 376 C CA -0.261 58.086 59.018 -1.118 0.000 1.718 376 C CB -1.666 25.133 27.740 -1.569 0.000 2.391 376 C HN 0.913 nan 8.230 nan 0.000 0.565 377 I N 3.780 124.036 120.570 -0.523 0.000 3.968 377 I HA 0.506 4.690 4.170 0.023 0.000 0.328 377 I C 0.620 176.537 176.117 -0.333 0.000 1.290 377 I CA 0.187 61.258 61.300 -0.382 0.000 1.163 377 I CB -0.154 37.506 38.000 -0.567 0.000 1.024 377 I HN 0.618 nan 8.210 nan 0.000 0.413 378 A N 0.924 123.497 122.820 -0.411 0.000 2.540 378 A HA 0.737 5.071 4.320 0.023 0.000 0.297 378 A C -0.451 176.889 177.584 -0.406 0.000 1.056 378 A CA 0.009 51.842 52.037 -0.339 0.000 0.700 378 A CB 1.217 20.028 19.000 -0.315 0.000 1.280 378 A HN 0.351 nan 8.150 nan 0.000 0.398 379 S N 0.527 116.027 115.700 -0.332 0.000 2.661 379 S HA 0.712 5.196 4.470 0.023 0.000 0.285 379 S C -0.065 174.370 174.600 -0.275 0.000 1.138 379 S CA -0.017 57.949 58.200 -0.390 0.000 0.855 379 S CB 0.621 63.545 63.200 -0.461 0.000 1.136 379 S HN 1.583 nan 8.310 nan 0.000 0.484 380 H N -1.006 117.932 119.070 -0.220 0.000 2.820 380 H HA -0.112 4.449 4.556 0.008 0.000 0.295 380 H C -0.356 174.795 175.328 -0.294 0.000 1.187 380 H CA 0.813 56.739 56.048 -0.203 0.000 1.144 380 H CB -1.980 27.693 29.762 -0.148 0.000 1.354 380 H HN 0.477 nan 8.280 nan 0.000 0.395 381 L N 0.235 121.254 121.223 -0.339 0.000 2.439 381 L HA 0.399 4.753 4.340 0.023 0.000 0.259 381 L C -1.461 175.174 176.870 -0.392 0.000 1.129 381 L CA -2.033 52.459 54.840 -0.580 0.000 0.803 381 L CB 0.492 42.104 42.059 -0.744 0.000 1.161 381 L HN -0.092 nan 8.230 nan 0.000 0.462 382 P HA 0.010 nan 4.420 nan 0.000 0.273 382 P C -0.899 176.298 177.300 -0.172 0.000 1.250 382 P CA -0.355 62.637 63.100 -0.179 0.000 0.793 382 P CB 0.215 31.877 31.700 -0.062 0.000 1.011 383 H N 0.905 119.830 119.070 -0.241 0.000 3.232 383 H HA -0.061 4.510 4.556 0.024 0.000 0.276 383 H C -0.250 174.826 175.328 -0.420 0.000 0.882 383 H CA 0.319 56.176 56.048 -0.319 0.000 1.415 383 H CB -0.660 28.894 29.762 -0.347 0.000 1.405 383 H HN 0.177 nan 8.280 nan 0.000 0.543 384 I N 6.882 127.199 120.570 -0.421 0.000 2.352 384 I HA -0.073 4.111 4.170 0.023 0.000 0.290 384 I C 0.100 176.038 176.117 -0.298 0.000 1.036 384 I CA -0.162 60.955 61.300 -0.305 0.000 1.336 384 I CB 0.671 38.527 38.000 -0.240 0.000 1.407 384 I HN 0.722 nan 8.210 nan 0.000 0.497 385 Y N 5.013 125.277 120.300 -0.059 0.000 2.343 385 Y HA 0.396 4.961 4.550 0.026 0.000 0.294 385 Y C 1.124 176.965 175.900 -0.099 0.000 1.122 385 Y CA 0.156 58.219 58.100 -0.061 0.000 1.173 385 Y CB 0.172 38.575 38.460 -0.095 0.000 1.077 385 Y HN 0.595 nan 8.280 nan 0.000 0.542 386 A N -0.568 122.286 122.820 0.056 0.000 2.549 386 A HA 0.736 5.070 4.320 0.023 0.000 0.297 386 A C -1.815 175.767 177.584 -0.004 0.000 1.061 386 A CA -0.552 51.489 52.037 0.007 0.000 0.690 386 A CB 1.324 20.330 19.000 0.010 0.000 1.287 386 A HN -0.163 nan 8.150 nan 0.000 0.402 387 V N 1.326 121.245 119.914 0.008 0.000 2.623 387 V HA 0.688 4.822 4.120 0.023 0.000 0.304 387 V C -0.742 175.369 176.094 0.028 0.000 1.054 387 V CA -0.410 61.885 62.300 -0.008 0.000 0.882 387 V CB 1.680 33.496 31.823 -0.011 0.000 1.002 387 V HN 1.013 nan 8.190 nan 0.000 0.424 388 Q N 2.841 122.647 119.800 0.010 0.000 2.305 388 Q HA 0.617 4.971 4.340 0.023 0.000 0.271 388 Q C -0.299 175.708 176.000 0.013 0.000 1.046 388 Q CA -0.328 55.495 55.803 0.035 0.000 0.798 388 Q CB 2.356 31.114 28.738 0.032 0.000 1.286 388 Q HN 0.964 nan 8.270 nan 0.000 0.435 389 S N 1.825 117.540 115.700 0.025 0.000 2.585 389 S HA 0.888 5.372 4.470 0.023 0.000 0.273 389 S C -0.266 174.372 174.600 0.063 0.000 1.339 389 S CA -0.053 58.151 58.200 0.007 0.000 1.028 389 S CB 1.312 64.534 63.200 0.038 0.000 0.906 389 S HN 0.921 nan 8.310 nan 0.000 0.528 390 A N 1.674 124.537 122.820 0.071 0.000 2.604 390 A HA 0.692 5.026 4.320 0.023 0.000 0.295 390 A C -0.817 176.822 177.584 0.092 0.000 1.067 390 A CA -1.059 51.037 52.037 0.099 0.000 0.683 390 A CB 1.218 20.297 19.000 0.131 0.000 1.281 390 A HN 0.818 nan 8.150 nan 0.000 0.407 391 R N 1.680 122.234 120.500 0.090 0.000 2.207 391 R HA 0.486 4.840 4.340 0.023 0.000 0.334 391 R C -2.270 174.065 176.300 0.059 0.000 1.013 391 R CA -1.450 54.698 56.100 0.080 0.000 0.858 391 R CB 1.127 31.473 30.300 0.075 0.000 1.094 391 R HN 0.604 nan 8.270 nan 0.000 0.457 392 P HA 0.000 nan 4.420 nan 0.000 0.216 392 P CA 0.000 63.112 63.100 0.020 0.000 0.800 392 P CB 0.000 31.706 31.700 0.010 0.000 0.726