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 2uwb_1_B DATA FIRST_RESID 0 DATA SEQUENCE VQGPPSPGYY PSSQITSLGF DQGYTNLWGP QHQRVDQGSL TIWLDSTSGS DATA SEQUENCE GFKSINRYRS GYFGANIKLQ SGYTAGVITS FYLSNNQDYP GKHDEIDIEF DATA SEQUENCE LGTIPGKPYT LQTNVFIEGS GDREMRIHLW FDPTQDYHNY AIYWTPSEII DATA SEQUENCE FFVDDVPIRR YPRKSDATFP LRPLWVYGSV WDASSWATEN GKYKADYRYQ DATA SEQUENCE PFVGKYEDFK LGScTVEAAS ScNPASVSPY GQLSQQQVAA MEWVQKNYMV DATA SEQUENCE YNYcDDPTRD HTLTPEc 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 0 V HA 0.000 nan 4.120 nan 0.000 0.244 0 V C 0.000 176.248 176.094 0.257 0.000 1.182 0 V CA 0.000 62.439 62.300 0.231 0.000 1.235 0 V CB 0.000 31.981 31.823 0.264 0.000 1.184 1 Q N 2.002 121.989 119.800 0.311 0.000 2.361 1 Q HA 0.531 4.871 4.340 0.000 0.000 0.276 1 Q C 0.797 177.011 176.000 0.357 0.000 1.022 1 Q CA 1.179 57.159 55.803 0.296 0.000 0.898 1 Q CB 0.959 29.890 28.738 0.322 0.000 1.246 1 Q HN 1.040 nan 8.270 nan 0.000 0.410 2 G N 2.509 111.370 108.800 0.102 0.000 2.547 2 G HA2 0.474 4.434 3.960 0.000 0.000 0.291 2 G HA3 0.474 4.434 3.960 0.000 0.000 0.291 2 G C -2.327 172.029 174.900 -0.906 0.000 1.211 2 G CA -1.120 43.864 45.100 -0.194 0.000 0.950 2 G HN 0.471 nan 8.290 nan 0.000 0.504 3 P HA 0.234 nan 4.420 nan 0.000 0.273 3 P C -2.392 174.327 177.300 -0.969 0.000 1.250 3 P CA -1.002 60.949 63.100 -1.914 0.000 0.793 3 P CB 0.127 31.084 31.700 -1.239 0.000 1.011 4 P HA 0.027 nan 4.420 nan 0.000 0.272 4 P C 0.105 177.264 177.300 -0.235 0.000 1.223 4 P CA -0.031 62.836 63.100 -0.388 0.000 0.784 4 P CB 0.260 31.793 31.700 -0.278 0.000 0.923 5 S N 2.176 117.809 115.700 -0.112 0.000 2.546 5 S HA 0.068 4.538 4.470 0.000 0.000 0.290 5 S C -1.141 173.439 174.600 -0.034 0.000 1.290 5 S CA -0.950 57.243 58.200 -0.012 0.000 1.069 5 S CB -0.293 62.945 63.200 0.064 0.000 0.846 5 S HN 0.338 nan 8.310 nan 0.000 0.495 6 P HA 0.188 nan 4.420 nan 0.000 0.236 6 P C 1.000 178.215 177.300 -0.143 0.000 1.177 6 P CA 1.002 64.056 63.100 -0.077 0.000 0.773 6 P CB -0.374 31.297 31.700 -0.047 0.000 0.878 7 G N -1.171 107.509 108.800 -0.200 0.000 2.184 7 G HA2 -0.291 3.670 3.960 0.000 0.000 0.264 7 G HA3 -0.291 3.670 3.960 0.000 0.000 0.264 7 G C -0.274 174.479 174.900 -0.245 0.000 0.975 7 G CA 0.360 45.382 45.100 -0.131 0.000 0.642 7 G HN 0.500 nan 8.290 nan 0.000 0.536 8 Y N -1.001 118.797 120.300 -0.837 0.000 2.519 8 Y HA 0.583 5.133 4.550 0.000 0.000 0.336 8 Y C -1.290 173.985 175.900 -1.042 0.000 1.089 8 Y CA -1.609 56.068 58.100 -0.706 0.000 1.025 8 Y CB 1.336 39.567 38.460 -0.382 0.000 1.318 8 Y HN 0.133 nan 8.280 nan 0.000 0.452 9 Y N 6.456 126.446 120.300 -0.516 0.000 2.662 9 Y HA 0.331 4.881 4.550 0.000 0.000 0.358 9 Y C -2.161 173.474 175.900 -0.442 0.000 1.041 9 Y CA -2.164 55.735 58.100 -0.336 0.000 1.184 9 Y CB 0.915 39.223 38.460 -0.253 0.000 1.114 9 Y HN 0.470 nan 8.280 nan 0.000 0.650 10 P HA -0.252 nan 4.420 nan 0.000 0.216 10 P C 1.774 178.831 177.300 -0.405 0.000 1.150 10 P CA 2.315 65.164 63.100 -0.419 0.000 0.843 10 P CB 0.237 31.607 31.700 -0.549 0.000 0.787 11 S N -0.614 114.966 115.700 -0.200 0.000 2.419 11 S HA -0.143 4.327 4.470 0.000 0.000 0.233 11 S C 1.985 176.535 174.600 -0.084 0.000 1.016 11 S CA 1.517 59.685 58.200 -0.053 0.000 0.974 11 S CB -1.567 61.671 63.200 0.064 0.000 0.786 11 S HN 0.295 nan 8.310 nan 0.000 0.492 12 S N 0.699 116.333 115.700 -0.111 0.000 2.527 12 S HA 0.093 4.563 4.470 0.000 0.000 0.222 12 S C 1.567 176.091 174.600 -0.128 0.000 0.985 12 S CA 0.103 58.237 58.200 -0.109 0.000 0.921 12 S CB -0.408 62.724 63.200 -0.112 0.000 0.772 12 S HN 0.673 nan 8.310 nan 0.000 0.529 13 Q N 0.077 119.774 119.800 -0.172 0.000 2.319 13 Q HA 0.465 4.805 4.340 0.000 0.000 0.202 13 Q C -0.559 175.367 176.000 -0.123 0.000 0.896 13 Q CA 0.131 55.840 55.803 -0.156 0.000 0.942 13 Q CB 0.426 29.046 28.738 -0.197 0.000 1.083 13 Q HN 0.576 nan 8.270 nan 0.000 0.510 14 I N 0.270 120.776 120.570 -0.108 0.000 2.545 14 I HA 0.186 4.356 4.170 0.000 0.000 0.292 14 I C -0.193 175.925 176.117 0.001 0.000 1.040 14 I CA -0.750 60.518 61.300 -0.053 0.000 1.068 14 I CB 2.364 40.329 38.000 -0.059 0.000 1.251 14 I HN -0.171 nan 8.210 nan 0.000 0.424 15 T N 3.826 118.393 114.554 0.020 0.000 2.908 15 T HA 0.031 4.382 4.350 0.000 0.000 0.301 15 T C 0.338 175.082 174.700 0.073 0.000 1.019 15 T CA -0.000 62.121 62.100 0.036 0.000 1.152 15 T CB 0.143 69.035 68.868 0.041 0.000 0.966 15 T HN 0.506 nan 8.240 nan 0.000 0.540 16 S N 3.684 119.420 115.700 0.060 0.000 2.510 16 S HA 0.298 4.768 4.470 0.000 0.000 0.279 16 S C 0.219 174.892 174.600 0.121 0.000 1.284 16 S CA -0.594 57.656 58.200 0.084 0.000 1.059 16 S CB -0.029 63.189 63.200 0.029 0.000 0.901 16 S HN 0.401 nan 8.310 nan 0.000 0.491 17 L N 2.325 123.674 121.223 0.210 0.000 2.330 17 L HA 0.641 4.981 4.340 0.000 0.000 0.271 17 L C 0.993 178.064 176.870 0.335 0.000 1.013 17 L CA -1.052 53.932 54.840 0.240 0.000 0.816 17 L CB 1.193 43.407 42.059 0.259 0.000 1.287 17 L HN 0.672 nan 8.230 nan 0.000 0.435 18 G N -0.237 108.713 108.800 0.250 0.000 2.503 18 G HA2 0.143 4.103 3.960 0.000 0.000 0.257 18 G HA3 0.143 4.103 3.960 0.000 0.000 0.257 18 G C 0.344 175.403 174.900 0.264 0.000 1.214 18 G CA -0.278 44.994 45.100 0.286 0.000 0.839 18 G HN 0.655 nan 8.290 nan 0.000 0.559 19 F N 1.023 121.022 119.950 0.081 0.000 2.063 19 F HA -0.240 4.287 4.527 0.000 0.000 0.298 19 F C 2.097 177.830 175.800 -0.111 0.000 1.105 19 F CA 2.504 60.343 58.000 -0.268 0.000 1.215 19 F CB 0.195 39.073 39.000 -0.203 0.000 0.972 19 F HN 0.406 nan 8.300 nan 0.000 0.483 20 D N -0.250 120.184 120.400 0.057 0.000 2.310 20 D HA -0.149 4.492 4.640 0.000 0.000 0.212 20 D C 2.081 178.327 176.300 -0.090 0.000 0.965 20 D CA 0.935 54.913 54.000 -0.038 0.000 0.879 20 D CB -0.378 40.473 40.800 0.084 0.000 0.921 20 D HN 0.567 nan 8.370 nan 0.000 0.510 21 Q N -0.534 119.235 119.800 -0.051 0.000 2.297 21 Q HA 0.058 4.398 4.340 0.000 0.000 0.204 21 Q C 1.778 177.714 176.000 -0.106 0.000 0.962 21 Q CA 1.052 56.833 55.803 -0.037 0.000 0.879 21 Q CB 0.350 29.106 28.738 0.030 0.000 0.947 21 Q HN 0.257 nan 8.270 nan 0.000 0.462 22 G N -1.559 107.104 108.800 -0.229 0.000 2.801 22 G HA2 0.178 4.138 3.960 0.000 0.000 0.213 22 G HA3 0.178 4.138 3.960 0.000 0.000 0.213 22 G C -0.318 174.101 174.900 -0.802 0.000 1.052 22 G CA -0.097 44.731 45.100 -0.454 0.000 0.868 22 G HN 0.080 nan 8.290 nan 0.000 0.589 23 Y N 0.233 120.180 120.300 -0.587 0.000 2.588 23 Y HA 0.626 5.176 4.550 0.000 0.000 0.343 23 Y C 0.106 175.523 175.900 -0.805 0.000 1.065 23 Y CA -0.896 56.753 58.100 -0.752 0.000 1.038 23 Y CB 2.206 39.944 38.460 -1.204 0.000 1.297 23 Y HN 0.070 nan 8.280 nan 0.000 0.467 24 T N -1.815 112.612 114.554 -0.210 0.000 2.883 24 T HA 0.422 4.772 4.350 0.000 0.000 0.296 24 T C -0.860 173.989 174.700 0.247 0.000 1.117 24 T CA -1.121 60.995 62.100 0.028 0.000 1.006 24 T CB 1.701 70.581 68.868 0.020 0.000 1.191 24 T HN 0.595 nan 8.240 nan 0.000 0.508 25 N N 0.033 118.904 118.700 0.285 0.000 2.454 25 N HA 0.202 4.942 4.740 0.000 0.000 0.254 25 N C 0.433 176.005 175.510 0.104 0.000 1.228 25 N CA -0.299 52.864 53.050 0.189 0.000 0.900 25 N CB 0.730 39.268 38.487 0.085 0.000 1.089 25 N HN 0.637 nan 8.380 nan 0.000 0.449 26 L N 3.037 124.304 121.223 0.074 0.000 2.515 26 L HA 0.500 4.840 4.340 0.000 0.000 0.202 26 L C -0.658 176.367 176.870 0.258 0.000 1.056 26 L CA 0.777 55.703 54.840 0.144 0.000 0.847 26 L CB -0.195 42.010 42.059 0.243 0.000 1.131 26 L HN 0.820 nan 8.230 nan 0.000 0.484 27 W N -1.732 119.576 121.300 0.013 0.000 3.062 27 W HA 0.613 5.273 4.660 0.000 0.000 0.336 27 W C 0.528 177.028 176.519 -0.032 0.000 1.224 27 W CA -1.024 56.309 57.345 -0.021 0.000 1.159 27 W CB 0.328 29.767 29.460 -0.034 0.000 1.454 27 W HN 0.316 nan 8.180 nan 0.000 0.569 28 G N 2.738 111.597 108.800 0.099 0.000 2.372 28 G HA2 -0.249 3.711 3.960 0.000 0.000 0.297 28 G HA3 -0.249 3.711 3.960 0.000 0.000 0.297 28 G C -1.008 173.762 174.900 -0.216 0.000 1.005 28 G CA 0.013 45.043 45.100 -0.116 0.000 1.173 28 G HN 0.590 nan 8.290 nan 0.000 0.511 29 P HA -0.159 nan 4.420 nan 0.000 0.222 29 P C 1.863 179.080 177.300 -0.137 0.000 1.147 29 P CA 1.522 64.553 63.100 -0.114 0.000 0.790 29 P CB 0.149 31.822 31.700 -0.046 0.000 0.780 30 Q N -0.673 119.025 119.800 -0.171 0.000 2.436 30 Q HA -0.147 4.193 4.340 0.000 0.000 0.209 30 Q C 0.331 176.236 176.000 -0.158 0.000 0.965 30 Q CA 1.382 57.113 55.803 -0.120 0.000 0.910 30 Q CB -0.937 27.725 28.738 -0.127 0.000 0.980 30 Q HN 0.382 nan 8.270 nan 0.000 0.491 31 H N 0.512 119.215 119.070 -0.612 0.000 2.472 31 H HA 0.415 4.971 4.556 0.000 0.000 0.287 31 H C -0.716 173.752 175.328 -1.433 0.000 1.112 31 H CA -0.177 54.919 56.048 -1.585 0.000 1.021 31 H CB 0.298 29.281 29.762 -1.299 0.000 1.635 31 H HN 0.394 nan 8.280 nan 0.000 0.559 32 Q N 1.456 120.905 119.800 -0.584 0.000 2.347 32 Q HA 0.482 4.822 4.340 0.000 0.000 0.271 32 Q C -0.891 175.116 176.000 0.012 0.000 1.064 32 Q CA -1.032 54.637 55.803 -0.224 0.000 0.800 32 Q CB 2.295 30.907 28.738 -0.210 0.000 1.304 32 Q HN 0.471 nan 8.270 nan 0.000 0.438 33 R N 0.564 121.134 120.500 0.117 0.000 2.740 33 R HA 0.767 5.107 4.340 0.000 0.000 0.273 33 R C -1.717 174.561 176.300 -0.036 0.000 0.998 33 R CA -0.843 55.305 56.100 0.081 0.000 0.900 33 R CB 1.746 32.160 30.300 0.190 0.000 1.223 33 R HN 0.278 nan 8.270 nan 0.000 0.466 34 V N 1.847 121.731 119.914 -0.050 0.000 2.444 34 V HA 0.360 4.480 4.120 0.000 0.000 0.294 34 V C -1.000 175.102 176.094 0.013 0.000 1.022 34 V CA -0.680 61.583 62.300 -0.063 0.000 0.850 34 V CB 1.821 33.596 31.823 -0.080 0.000 0.992 34 V HN 0.794 nan 8.190 nan 0.000 0.426 35 D N 4.737 125.154 120.400 0.029 0.000 2.454 35 D HA 0.300 4.940 4.640 0.000 0.000 0.247 35 D C 0.021 176.345 176.300 0.041 0.000 1.129 35 D CA -0.197 53.824 54.000 0.035 0.000 0.877 35 D CB 1.628 42.447 40.800 0.031 0.000 1.082 35 D HN 0.645 nan 8.370 nan 0.000 0.537 36 Q N 0.907 120.733 119.800 0.045 0.000 2.453 36 Q HA -0.272 4.068 4.340 0.000 0.000 0.294 36 Q C 0.922 176.964 176.000 0.069 0.000 1.295 36 Q CA 0.744 56.575 55.803 0.047 0.000 0.853 36 Q CB -1.424 27.330 28.738 0.027 0.000 1.193 36 Q HN 1.011 nan 8.270 nan 0.000 0.461 37 G N -1.600 107.262 108.800 0.104 0.000 2.217 37 G HA2 -0.310 3.650 3.960 0.000 0.000 0.246 37 G HA3 -0.310 3.650 3.960 0.000 0.000 0.246 37 G C 0.137 175.171 174.900 0.224 0.000 0.990 37 G CA 0.152 45.357 45.100 0.175 0.000 0.627 37 G HN 0.418 nan 8.290 nan 0.000 0.522 38 S N 1.080 116.857 115.700 0.127 0.000 2.513 38 S HA 0.657 5.127 4.470 0.000 0.000 0.276 38 S C 0.068 174.721 174.600 0.089 0.000 1.254 38 S CA -0.488 57.778 58.200 0.109 0.000 1.053 38 S CB 1.782 65.004 63.200 0.036 0.000 0.958 38 S HN 0.482 nan 8.310 nan 0.000 0.491 39 L N 3.444 124.738 121.223 0.118 0.000 2.309 39 L HA 0.531 4.871 4.340 0.000 0.000 0.282 39 L C -0.670 176.269 176.870 0.116 0.000 1.036 39 L CA -0.158 54.665 54.840 -0.028 0.000 0.806 39 L CB 1.554 43.525 42.059 -0.146 0.000 1.220 39 L HN 0.583 nan 8.230 nan 0.000 0.429 40 T N 6.004 120.619 114.554 0.102 0.000 2.841 40 T HA 0.544 4.895 4.350 0.000 0.000 0.285 40 T C -0.313 174.580 174.700 0.320 0.000 0.991 40 T CA -0.333 61.913 62.100 0.244 0.000 0.966 40 T CB 1.445 70.446 68.868 0.222 0.000 0.962 40 T HN 0.550 nan 8.240 nan 0.000 0.438 41 I N 0.089 120.889 120.570 0.383 0.000 2.785 41 I HA 1.026 5.197 4.170 0.000 0.000 0.302 41 I C -1.521 174.891 176.117 0.491 0.000 1.069 41 I CA -1.393 60.091 61.300 0.307 0.000 1.045 41 I CB 2.298 40.396 38.000 0.165 0.000 1.236 41 I HN 0.865 nan 8.210 nan 0.000 0.429 42 W N 4.372 125.758 121.300 0.143 0.000 3.146 42 W HA 0.718 5.379 4.660 0.000 0.000 0.319 42 W C -2.728 173.877 176.519 0.144 0.000 1.258 42 W CA -1.205 56.209 57.345 0.115 0.000 1.189 42 W CB 0.867 30.328 29.460 0.001 0.000 1.412 42 W HN 0.641 nan 8.180 nan 0.000 0.567 43 L N 4.051 125.528 121.223 0.424 0.000 2.341 43 L HA 0.718 5.058 4.340 0.000 0.000 0.278 43 L C -0.750 176.423 176.870 0.505 0.000 1.005 43 L CA -0.112 54.995 54.840 0.446 0.000 0.818 43 L CB 0.995 43.367 42.059 0.522 0.000 1.259 43 L HN 0.674 nan 8.230 nan 0.000 0.418 44 D N 1.351 122.008 120.400 0.429 0.000 2.801 44 D HA 0.360 5.000 4.640 0.000 0.000 0.277 44 D C 0.489 176.967 176.300 0.298 0.000 1.125 44 D CA -0.016 54.244 54.000 0.432 0.000 1.102 44 D CB 0.525 41.475 40.800 0.251 0.000 1.400 44 D HN 0.330 nan 8.370 nan 0.000 0.601 45 S N -1.138 114.553 115.700 -0.016 0.000 2.419 45 S HA -0.150 4.321 4.470 0.000 0.000 0.235 45 S C 1.797 176.339 174.600 -0.097 0.000 1.019 45 S CA 1.946 59.918 58.200 -0.380 0.000 0.982 45 S CB -0.879 62.138 63.200 -0.306 0.000 0.789 45 S HN 0.780 nan 8.310 nan 0.000 0.490 46 T N -2.329 112.274 114.554 0.081 0.000 3.035 46 T HA 0.300 4.650 4.350 0.000 0.000 0.259 46 T C 0.610 175.389 174.700 0.131 0.000 1.078 46 T CA 0.497 62.656 62.100 0.098 0.000 1.132 46 T CB 0.134 69.072 68.868 0.116 0.000 0.900 46 T HN 0.248 nan 8.240 nan 0.000 0.480 47 S N -1.366 114.484 115.700 0.250 0.000 2.608 47 S HA 0.555 5.025 4.470 0.000 0.000 0.285 47 S C -0.084 174.770 174.600 0.425 0.000 1.108 47 S CA -0.406 57.941 58.200 0.246 0.000 0.858 47 S CB 0.828 64.044 63.200 0.027 0.000 1.077 47 S HN 0.648 nan 8.310 nan 0.000 0.450 48 G N 1.234 110.287 108.800 0.421 0.000 2.574 48 G HA2 0.731 4.691 3.960 0.000 0.000 0.248 48 G HA3 0.731 4.691 3.960 0.000 0.000 0.248 48 G C -0.328 174.730 174.900 0.264 0.000 1.422 48 G CA -0.050 45.311 45.100 0.434 0.000 1.051 48 G HN 1.132 nan 8.290 nan 0.000 0.560 49 S N -2.798 112.934 115.700 0.053 0.000 2.570 49 S HA 0.723 5.193 4.470 0.000 0.000 0.270 49 S C -0.524 173.483 174.600 -0.987 0.000 1.149 49 S CA 0.134 58.034 58.200 -0.500 0.000 0.837 49 S CB 1.517 64.536 63.200 -0.302 0.000 1.124 49 S HN 1.612 nan 8.310 nan 0.000 0.465 50 G N 1.513 109.324 108.800 -1.648 0.000 2.698 50 G HA2 0.712 4.672 3.960 0.000 0.000 0.293 50 G HA3 0.712 4.672 3.960 0.000 0.000 0.293 50 G C -1.546 172.988 174.900 -0.609 0.000 1.437 50 G CA -0.652 43.615 45.100 -1.387 0.000 0.852 50 G HN 0.929 nan 8.290 nan 0.000 0.499 51 F N -0.775 119.000 119.950 -0.291 0.000 2.611 51 F HA 0.935 5.462 4.527 0.000 0.000 0.324 51 F C -0.479 175.299 175.800 -0.036 0.000 1.061 51 F CA -1.477 56.485 58.000 -0.064 0.000 0.954 51 F CB 2.486 41.559 39.000 0.122 0.000 1.301 51 F HN 0.588 nan 8.300 nan 0.000 0.482 52 K N 1.091 121.571 120.400 0.133 0.000 2.523 52 K HA 0.463 4.783 4.320 0.000 0.000 0.257 52 K C -0.997 175.628 176.600 0.043 0.000 0.932 52 K CA -0.720 55.452 56.287 -0.193 0.000 0.812 52 K CB 2.172 34.412 32.500 -0.433 0.000 1.326 52 K HN 1.048 nan 8.250 nan 0.000 0.433 53 S N 2.993 118.687 115.700 -0.011 0.000 2.568 53 S HA 0.078 4.549 4.470 0.000 0.000 0.282 53 S C 1.467 176.048 174.600 -0.032 0.000 1.338 53 S CA -0.387 57.723 58.200 -0.150 0.000 1.045 53 S CB 0.324 63.504 63.200 -0.035 0.000 0.873 53 S HN 0.616 nan 8.310 nan 0.000 0.516 54 I N 1.184 121.677 120.570 -0.128 0.000 2.361 54 I HA -0.106 4.064 4.170 0.000 0.000 0.251 54 I C 1.005 177.161 176.117 0.063 0.000 1.133 54 I CA 0.845 62.123 61.300 -0.037 0.000 1.413 54 I CB -0.290 37.647 38.000 -0.106 0.000 1.073 54 I HN 0.616 nan 8.210 nan 0.000 0.424 55 N N 0.875 119.523 118.700 -0.087 0.000 2.430 55 N HA 0.322 5.062 4.740 0.000 0.000 0.298 55 N C -0.484 174.565 175.510 -0.768 0.000 1.130 55 N CA -0.522 52.273 53.050 -0.425 0.000 0.894 55 N CB 1.792 39.857 38.487 -0.702 0.000 1.209 55 N HN 0.039 nan 8.380 nan 0.000 0.503 56 R N 1.286 121.071 120.500 -1.191 0.000 2.368 56 R HA 0.327 4.667 4.340 0.000 0.000 0.302 56 R C -1.170 174.634 176.300 -0.828 0.000 1.002 56 R CA -0.314 54.968 56.100 -1.363 0.000 0.929 56 R CB 0.496 29.835 30.300 -1.601 0.000 1.073 56 R HN 0.485 nan 8.270 nan 0.000 0.464 57 Y N 2.235 122.414 120.300 -0.202 0.000 2.468 57 Y HA 0.277 4.827 4.550 0.000 0.000 0.342 57 Y C 1.131 177.141 175.900 0.183 0.000 1.021 57 Y CA -0.791 57.358 58.100 0.082 0.000 1.079 57 Y CB 1.861 40.533 38.460 0.353 0.000 1.226 57 Y HN 0.567 nan 8.280 nan 0.000 0.460 58 R N -0.105 120.532 120.500 0.229 0.000 2.223 58 R HA 0.323 4.663 4.340 0.000 0.000 0.198 58 R C -0.345 175.688 176.300 -0.445 0.000 0.984 58 R CA 0.745 56.847 56.100 0.004 0.000 1.018 58 R CB 0.263 30.541 30.300 -0.035 0.000 0.945 58 R HN 0.563 nan 8.270 nan 0.000 0.479 59 S N -1.764 113.824 115.700 -0.188 0.000 2.627 59 S HA 0.728 5.198 4.470 0.000 0.000 0.268 59 S C -0.475 174.192 174.600 0.112 0.000 1.130 59 S CA -0.435 57.550 58.200 -0.359 0.000 0.819 59 S CB 1.604 64.568 63.200 -0.394 0.000 1.100 59 S HN 0.511 nan 8.310 nan 0.000 0.465 60 G N -0.287 108.542 108.800 0.049 0.000 2.343 60 G HA2 0.387 4.348 3.960 0.000 0.000 0.289 60 G HA3 0.387 4.348 3.960 0.000 0.000 0.289 60 G C -2.437 172.299 174.900 -0.273 0.000 1.295 60 G CA -0.541 44.395 45.100 -0.272 0.000 0.869 60 G HN 1.565 nan 8.290 nan 0.000 0.522 61 Y N 0.276 120.228 120.300 -0.579 0.000 2.328 61 Y HA 0.767 5.317 4.550 0.000 0.000 0.336 61 Y C -1.320 174.302 175.900 -0.463 0.000 0.960 61 Y CA -1.398 56.594 58.100 -0.180 0.000 1.134 61 Y CB 1.187 39.677 38.460 0.050 0.000 1.166 61 Y HN 0.413 nan 8.280 nan 0.000 0.464 62 F N 4.799 124.663 119.950 -0.143 0.000 2.539 62 F HA 0.743 5.270 4.527 0.000 0.000 0.328 62 F C 0.322 176.242 175.800 0.199 0.000 1.148 62 F CA -0.836 57.236 58.000 0.120 0.000 0.940 62 F CB 1.985 41.098 39.000 0.188 0.000 1.194 62 F HN 0.660 nan 8.300 nan 0.000 0.438 63 G N 0.980 110.018 108.800 0.396 0.000 2.672 63 G HA2 0.869 4.829 3.960 0.000 0.000 0.292 63 G HA3 0.869 4.829 3.960 0.000 0.000 0.292 63 G C -2.041 172.908 174.900 0.082 0.000 1.375 63 G CA -0.998 44.216 45.100 0.190 0.000 0.890 63 G HN 0.895 nan 8.290 nan 0.000 0.476 64 A N 0.143 122.867 122.820 -0.161 0.000 2.604 64 A HA 0.714 5.034 4.320 0.000 0.000 0.295 64 A C -0.754 176.762 177.584 -0.114 0.000 1.067 64 A CA -0.815 51.077 52.037 -0.243 0.000 0.683 64 A CB 1.176 19.920 19.000 -0.427 0.000 1.281 64 A HN 0.635 nan 8.150 nan 0.000 0.407 65 N N 0.599 119.208 118.700 -0.152 0.000 2.458 65 N HA 0.525 5.265 4.740 0.000 0.000 0.270 65 N C -1.021 174.552 175.510 0.105 0.000 1.102 65 N CA 0.167 53.206 53.050 -0.018 0.000 0.967 65 N CB 0.547 38.969 38.487 -0.108 0.000 1.078 65 N HN 0.502 nan 8.380 nan 0.000 0.471 66 I N 1.773 122.452 120.570 0.181 0.000 2.608 66 I HA 0.331 4.501 4.170 0.000 0.000 0.295 66 I C -0.382 175.599 176.117 -0.226 0.000 1.049 66 I CA -0.741 60.501 61.300 -0.096 0.000 1.063 66 I CB 2.313 40.113 38.000 -0.332 0.000 1.248 66 I HN 0.298 nan 8.210 nan 0.000 0.424 67 K N 6.264 126.330 120.400 -0.557 0.000 2.397 67 K HA 0.693 5.013 4.320 0.000 0.000 0.253 67 K C -1.535 174.751 176.600 -0.524 0.000 0.932 67 K CA -0.529 55.372 56.287 -0.643 0.000 0.795 67 K CB 1.753 33.597 32.500 -1.094 0.000 1.159 67 K HN 0.541 nan 8.250 nan 0.000 0.424 68 L N 2.294 123.219 121.223 -0.496 0.000 2.365 68 L HA 0.424 4.765 4.340 0.000 0.000 0.267 68 L C 0.153 176.904 176.870 -0.199 0.000 1.033 68 L CA -1.059 53.511 54.840 -0.450 0.000 0.802 68 L CB 1.464 42.999 42.059 -0.873 0.000 1.267 68 L HN 0.654 nan 8.230 nan 0.000 0.457 69 Q N 0.713 120.503 119.800 -0.018 0.000 2.259 69 Q HA 0.280 4.620 4.340 0.000 0.000 0.249 69 Q C -0.372 175.710 176.000 0.136 0.000 0.914 69 Q CA -0.520 55.326 55.803 0.072 0.000 0.904 69 Q CB 1.421 30.249 28.738 0.149 0.000 1.213 69 Q HN 0.735 nan 8.270 nan 0.000 0.428 70 S N 2.386 118.127 115.700 0.067 0.000 2.681 70 S HA 0.867 5.337 4.470 0.000 0.000 0.270 70 S C 0.539 175.154 174.600 0.025 0.000 1.209 70 S CA -0.127 58.104 58.200 0.050 0.000 0.988 70 S CB 1.117 64.328 63.200 0.018 0.000 1.006 70 S HN 1.232 nan 8.310 nan 0.000 0.558 71 G N 0.133 108.920 108.800 -0.023 0.000 2.593 71 G HA2 -0.265 3.696 3.960 0.000 0.000 0.237 71 G HA3 -0.265 3.696 3.960 0.000 0.000 0.237 71 G C -0.564 174.243 174.900 -0.154 0.000 1.312 71 G CA -0.049 45.016 45.100 -0.058 0.000 0.896 71 G HN 1.325 nan 8.290 nan 0.000 0.574 72 Y N 1.930 121.972 120.300 -0.430 0.000 2.496 72 Y HA 0.413 4.963 4.550 0.000 0.000 0.334 72 Y C 1.716 177.442 175.900 -0.290 0.000 1.080 72 Y CA 1.496 59.249 58.100 -0.578 0.000 1.355 72 Y CB 0.799 38.499 38.460 -1.265 0.000 1.193 72 Y HN 0.959 nan 8.280 nan 0.000 0.523 73 T N 2.084 116.319 114.554 -0.532 0.000 3.403 73 T HA 0.497 4.847 4.350 0.000 0.000 0.308 73 T C 0.228 174.523 174.700 -0.675 0.000 0.952 73 T CA -0.061 61.784 62.100 -0.425 0.000 0.970 73 T CB -0.521 68.170 68.868 -0.295 0.000 1.189 73 T HN 0.716 nan 8.240 nan 0.000 0.528 74 A N 0.555 122.833 122.820 -0.903 0.000 2.531 74 A HA 0.562 4.883 4.320 0.000 0.000 0.236 74 A C 1.778 179.068 177.584 -0.491 0.000 1.062 74 A CA 0.646 52.279 52.037 -0.674 0.000 0.760 74 A CB -0.947 17.659 19.000 -0.656 0.000 0.995 74 A HN 1.712 nan 8.150 nan 0.000 0.501 75 G N -0.128 108.406 108.800 -0.443 0.000 2.205 75 G HA2 -0.079 3.881 3.960 0.000 0.000 0.261 75 G HA3 -0.079 3.881 3.960 0.000 0.000 0.261 75 G C 0.527 175.086 174.900 -0.567 0.000 0.980 75 G CA 0.757 45.589 45.100 -0.446 0.000 0.632 75 G HN 2.328 nan 8.290 nan 0.000 0.533 76 V N 1.039 120.595 119.914 -0.595 0.000 2.483 76 V HA 0.809 4.929 4.120 0.000 0.000 0.295 76 V C 0.142 175.941 176.094 -0.491 0.000 1.035 76 V CA -1.229 60.728 62.300 -0.571 0.000 0.896 76 V CB 1.459 32.916 31.823 -0.611 0.000 0.986 76 V HN 0.304 nan 8.190 nan 0.000 0.447 77 I N 5.347 125.551 120.570 -0.609 0.000 2.404 77 I HA 0.453 4.623 4.170 0.000 0.000 0.293 77 I C -0.042 175.999 176.117 -0.127 0.000 0.992 77 I CA -0.349 60.663 61.300 -0.481 0.000 1.149 77 I CB 2.230 39.695 38.000 -0.891 0.000 1.315 77 I HN 0.630 nan 8.210 nan 0.000 0.446 78 T N 4.161 118.795 114.554 0.133 0.000 2.797 78 T HA 0.499 4.849 4.350 0.000 0.000 0.279 78 T C -0.205 174.784 174.700 0.480 0.000 0.991 78 T CA -0.653 61.646 62.100 0.332 0.000 0.979 78 T CB 1.449 70.458 68.868 0.235 0.000 0.943 78 T HN 0.728 nan 8.240 nan 0.000 0.444 79 S N 2.209 118.271 115.700 0.603 0.000 2.595 79 S HA 0.867 5.337 4.470 0.000 0.000 0.281 79 S C -1.482 173.604 174.600 0.809 0.000 1.117 79 S CA -0.898 57.666 58.200 0.607 0.000 0.873 79 S CB 1.871 65.425 63.200 0.590 0.000 1.108 79 S HN 0.590 nan 8.310 nan 0.000 0.477 80 F N 2.709 122.986 119.950 0.545 0.000 2.630 80 F HA 0.669 5.197 4.527 0.000 0.000 0.325 80 F C -1.721 174.367 175.800 0.480 0.000 1.184 80 F CA -0.511 57.795 58.000 0.510 0.000 1.011 80 F CB 1.331 40.663 39.000 0.552 0.000 1.268 80 F HN 0.883 nan 8.300 nan 0.000 0.480 81 Y N 4.354 124.510 120.300 -0.240 0.000 2.656 81 Y HA 0.788 5.338 4.550 0.000 0.000 0.334 81 Y C -2.281 173.487 175.900 -0.220 0.000 1.179 81 Y CA -1.980 56.034 58.100 -0.144 0.000 1.050 81 Y CB 1.115 39.569 38.460 -0.011 0.000 1.308 81 Y HN 0.471 nan 8.280 nan 0.000 0.456 82 L N 2.474 123.637 121.223 -0.100 0.000 2.334 82 L HA 0.858 5.198 4.340 0.000 0.000 0.276 82 L C -0.172 176.694 176.870 -0.007 0.000 1.014 82 L CA -0.865 53.850 54.840 -0.208 0.000 0.815 82 L CB 1.945 43.715 42.059 -0.481 0.000 1.268 82 L HN 0.832 nan 8.230 nan 0.000 0.428 83 S N 0.724 116.486 115.700 0.102 0.000 2.565 83 S HA 0.381 4.851 4.470 0.000 0.000 0.274 83 S C -1.101 173.683 174.600 0.307 0.000 1.144 83 S CA -0.724 57.571 58.200 0.158 0.000 0.849 83 S CB 1.376 64.616 63.200 0.067 0.000 1.103 83 S HN 0.777 nan 8.310 nan 0.000 0.455 84 N N 2.176 121.039 118.700 0.271 0.000 2.351 84 N HA 0.156 4.896 4.740 0.000 0.000 0.254 84 N C 0.651 176.294 175.510 0.222 0.000 1.241 84 N CA -0.496 52.769 53.050 0.358 0.000 0.883 84 N CB -0.214 38.528 38.487 0.423 0.000 1.202 84 N HN 0.544 nan 8.380 nan 0.000 0.512 85 N N 1.123 119.823 118.700 -0.001 0.000 2.258 85 N HA -0.191 4.549 4.740 0.000 0.000 0.187 85 N C 0.920 176.325 175.510 -0.175 0.000 1.012 85 N CA 1.186 54.077 53.050 -0.264 0.000 0.870 85 N CB 0.207 38.193 38.487 -0.835 0.000 0.977 85 N HN 0.525 nan 8.380 nan 0.000 0.434 86 Q N -0.421 119.302 119.800 -0.129 0.000 2.297 86 Q HA -0.055 4.285 4.340 0.000 0.000 0.204 86 Q C 0.678 176.595 176.000 -0.139 0.000 0.962 86 Q CA 0.786 56.502 55.803 -0.144 0.000 0.879 86 Q CB 0.212 28.852 28.738 -0.162 0.000 0.947 86 Q HN 0.392 nan 8.270 nan 0.000 0.462 87 D N -0.830 119.492 120.400 -0.131 0.000 2.271 87 D HA -0.036 4.604 4.640 0.000 0.000 0.206 87 D C -0.121 175.754 176.300 -0.708 0.000 0.967 87 D CA 0.930 54.704 54.000 -0.377 0.000 0.867 87 D CB 0.383 40.956 40.800 -0.377 0.000 0.960 87 D HN 0.256 nan 8.370 nan 0.000 0.509 88 Y N -0.051 120.281 120.300 0.054 0.000 2.490 88 Y HA 0.294 4.845 4.550 0.000 0.000 0.346 88 Y C -2.471 173.447 175.900 0.029 0.000 1.023 88 Y CA -2.226 55.906 58.100 0.053 0.000 1.142 88 Y CB 1.358 39.870 38.460 0.087 0.000 1.126 88 Y HN -0.225 nan 8.280 nan 0.000 0.647 89 P HA 0.088 nan 4.420 nan 0.000 0.263 89 P C 1.100 178.420 177.300 0.033 0.000 1.195 89 P CA 1.525 64.611 63.100 -0.024 0.000 0.762 89 P CB 0.929 32.586 31.700 -0.070 0.000 0.799 90 G N 2.992 111.813 108.800 0.034 0.000 2.245 90 G HA2 -0.323 3.637 3.960 0.000 0.000 0.264 90 G HA3 -0.323 3.637 3.960 0.000 0.000 0.264 90 G C 0.554 175.554 174.900 0.166 0.000 0.985 90 G CA 0.504 45.659 45.100 0.092 0.000 0.625 90 G HN 0.613 nan 8.290 nan 0.000 0.536 91 K N 1.086 121.608 120.400 0.204 0.000 3.271 91 K HA 0.270 4.590 4.320 0.000 0.000 0.192 91 K C 0.373 177.056 176.600 0.139 0.000 1.108 91 K CA -0.524 55.843 56.287 0.134 0.000 0.902 91 K CB 0.010 32.563 32.500 0.087 0.000 0.889 91 K HN 0.675 nan 8.250 nan 0.000 0.520 92 H N -1.788 117.307 119.070 0.043 0.000 2.676 92 H HA 0.461 5.017 4.556 0.000 0.000 0.352 92 H C -1.061 174.279 175.328 0.020 0.000 1.193 92 H CA -0.705 55.377 56.048 0.058 0.000 1.243 92 H CB 1.178 30.955 29.762 0.025 0.000 1.751 92 H HN 0.009 nan 8.280 nan 0.000 0.567 93 D N 0.327 120.699 120.400 -0.047 0.000 2.198 93 D HA 0.392 5.032 4.640 0.000 0.000 0.247 93 D C -0.437 175.839 176.300 -0.040 0.000 1.010 93 D CA -0.408 53.525 54.000 -0.112 0.000 0.880 93 D CB 2.686 43.439 40.800 -0.078 0.000 1.209 93 D HN 0.634 nan 8.370 nan 0.000 0.451 94 E N 0.527 120.688 120.200 -0.065 0.000 2.372 94 E HA 0.517 4.868 4.350 0.000 0.000 0.279 94 E C -1.507 175.069 176.600 -0.041 0.000 0.946 94 E CA -0.609 55.781 56.400 -0.017 0.000 0.769 94 E CB 1.944 31.630 29.700 -0.023 0.000 1.230 94 E HN 0.307 nan 8.360 nan 0.000 0.442 95 I N 3.071 123.605 120.570 -0.061 0.000 2.468 95 I HA 0.351 4.521 4.170 0.000 0.000 0.285 95 I C -1.104 175.114 176.117 0.167 0.000 1.039 95 I CA -0.711 60.579 61.300 -0.017 0.000 1.074 95 I CB 1.611 39.466 38.000 -0.241 0.000 1.228 95 I HN 0.286 nan 8.210 nan 0.000 0.436 96 D N 7.496 128.059 120.400 0.272 0.000 2.256 96 D HA 0.562 5.202 4.640 0.000 0.000 0.246 96 D C -0.442 176.043 176.300 0.308 0.000 1.042 96 D CA -0.220 53.934 54.000 0.257 0.000 0.841 96 D CB 3.070 43.953 40.800 0.138 0.000 1.223 96 D HN 0.298 nan 8.370 nan 0.000 0.470 97 I N 1.694 122.442 120.570 0.296 0.000 2.362 97 I HA 0.209 4.380 4.170 0.000 0.000 0.289 97 I C -0.086 176.011 176.117 -0.034 0.000 0.994 97 I CA -0.432 60.934 61.300 0.110 0.000 1.158 97 I CB 1.404 39.531 38.000 0.211 0.000 1.315 97 I HN 0.073 nan 8.210 nan 0.000 0.451 98 E N 6.052 126.132 120.200 -0.200 0.000 2.241 98 E HA 0.406 4.757 4.350 0.000 0.000 0.263 98 E C -1.460 174.934 176.600 -0.343 0.000 0.882 98 E CA -0.625 55.693 56.400 -0.137 0.000 0.769 98 E CB 2.147 31.894 29.700 0.078 0.000 1.185 98 E HN 0.303 nan 8.360 nan 0.000 0.415 99 F N 3.235 123.192 119.950 0.012 0.000 2.404 99 F HA 0.273 4.800 4.527 0.000 0.000 0.358 99 F C 0.156 175.968 175.800 0.019 0.000 1.120 99 F CA -0.777 57.218 58.000 -0.007 0.000 1.144 99 F CB 0.507 39.422 39.000 -0.142 0.000 1.133 99 F HN 0.176 nan 8.300 nan 0.000 0.495 100 L N 4.224 125.545 121.223 0.163 0.000 2.260 100 L HA 0.477 4.817 4.340 0.000 0.000 0.289 100 L C 0.900 177.724 176.870 -0.077 0.000 1.057 100 L CA -0.712 54.098 54.840 -0.050 0.000 0.811 100 L CB 0.482 42.483 42.059 -0.097 0.000 1.184 100 L HN 0.748 nan 8.230 nan 0.000 0.429 101 G N 1.694 110.337 108.800 -0.261 0.000 2.699 101 G HA2 0.347 4.307 3.960 0.000 0.000 0.246 101 G HA3 0.347 4.307 3.960 0.000 0.000 0.246 101 G C -0.194 174.315 174.900 -0.651 0.000 1.219 101 G CA 0.070 44.825 45.100 -0.575 0.000 0.866 101 G HN 0.557 nan 8.290 nan 0.000 0.572 102 T N -1.520 112.542 114.554 -0.820 0.000 2.681 102 T HA 0.574 4.924 4.350 0.000 0.000 0.296 102 T C -0.510 173.723 174.700 -0.779 0.000 1.157 102 T CA -0.474 61.209 62.100 -0.696 0.000 1.025 102 T CB 1.059 69.537 68.868 -0.650 0.000 1.441 102 T HN 0.841 nan 8.240 nan 0.000 0.504 103 I N -0.301 119.861 120.570 -0.680 0.000 2.750 103 I HA 0.752 4.922 4.170 0.000 0.000 0.308 103 I C -2.760 173.107 176.117 -0.415 0.000 1.016 103 I CA -3.158 57.744 61.300 -0.664 0.000 1.098 103 I CB 1.675 39.224 38.000 -0.752 0.000 1.279 103 I HN 0.338 nan 8.210 nan 0.000 0.454 104 P HA 0.161 nan 4.420 nan 0.000 0.265 104 P C 0.703 177.899 177.300 -0.174 0.000 1.193 104 P CA 1.005 63.993 63.100 -0.186 0.000 0.765 104 P CB 0.703 32.337 31.700 -0.110 0.000 0.823 105 G N 1.847 110.560 108.800 -0.144 0.000 2.213 105 G HA2 -0.219 3.741 3.960 0.000 0.000 0.236 105 G HA3 -0.219 3.741 3.960 0.000 0.000 0.236 105 G C -0.007 174.805 174.900 -0.146 0.000 0.991 105 G CA -0.167 44.860 45.100 -0.122 0.000 0.629 105 G HN 0.552 nan 8.290 nan 0.000 0.517 106 K N 1.381 121.659 120.400 -0.202 0.000 2.324 106 K HA 0.536 4.856 4.320 0.000 0.000 0.253 106 K C -2.604 173.836 176.600 -0.267 0.000 0.932 106 K CA -1.915 54.235 56.287 -0.229 0.000 0.799 106 K CB 3.108 35.465 32.500 -0.239 0.000 1.154 106 K HN 0.062 nan 8.250 nan 0.000 0.425 107 P HA 0.068 nan 4.420 nan 0.000 0.276 107 P C -0.770 176.402 177.300 -0.212 0.000 1.244 107 P CA -0.320 62.618 63.100 -0.269 0.000 0.801 107 P CB 0.478 31.954 31.700 -0.372 0.000 1.006 108 Y N -0.038 120.166 120.300 -0.160 0.000 2.652 108 Y HA 0.052 4.602 4.550 0.000 0.000 0.344 108 Y C 1.315 177.261 175.900 0.078 0.000 1.254 108 Y CA 1.321 59.380 58.100 -0.068 0.000 1.480 108 Y CB 0.148 38.573 38.460 -0.059 0.000 1.345 108 Y HN 0.225 nan 8.280 nan 0.000 0.617 109 T N 4.855 119.593 114.554 0.306 0.000 2.797 109 T HA 0.387 4.737 4.350 0.000 0.000 0.279 109 T C -0.880 173.933 174.700 0.188 0.000 0.991 109 T CA -0.752 61.511 62.100 0.272 0.000 0.979 109 T CB 0.791 69.763 68.868 0.174 0.000 0.943 109 T HN 0.464 nan 8.240 nan 0.000 0.444 110 L N 3.662 124.951 121.223 0.109 0.000 2.262 110 L HA 0.457 4.797 4.340 0.000 0.000 0.288 110 L C -0.031 176.804 176.870 -0.058 0.000 1.035 110 L CA -0.515 54.302 54.840 -0.039 0.000 0.820 110 L CB 0.985 43.034 42.059 -0.017 0.000 1.204 110 L HN 0.626 nan 8.230 nan 0.000 0.424 111 Q N 3.323 123.071 119.800 -0.086 0.000 2.256 111 Q HA 0.434 4.774 4.340 0.000 0.000 0.257 111 Q C -0.825 175.102 176.000 -0.122 0.000 0.936 111 Q CA -0.640 55.134 55.803 -0.049 0.000 0.903 111 Q CB 1.587 30.353 28.738 0.047 0.000 1.263 111 Q HN 0.706 nan 8.270 nan 0.000 0.440 112 T N 0.986 115.426 114.554 -0.189 0.000 2.912 112 T HA 0.669 5.019 4.350 0.000 0.000 0.288 112 T C -0.576 173.994 174.700 -0.216 0.000 1.030 112 T CA -0.826 61.061 62.100 -0.356 0.000 1.020 112 T CB 1.668 69.918 68.868 -1.029 0.000 1.056 112 T HN 0.571 nan 8.240 nan 0.000 0.480 113 N N 0.020 118.644 118.700 -0.127 0.000 2.710 113 N HA 0.574 5.314 4.740 0.000 0.000 0.257 113 N C -2.095 173.381 175.510 -0.056 0.000 1.327 113 N CA -0.609 52.373 53.050 -0.112 0.000 0.861 113 N CB 2.371 40.823 38.487 -0.059 0.000 1.532 113 N HN 0.631 nan 8.380 nan 0.000 0.499 114 V N 2.145 121.920 119.914 -0.232 0.000 2.623 114 V HA 0.573 4.694 4.120 0.000 0.000 0.304 114 V C -1.132 174.777 176.094 -0.308 0.000 1.054 114 V CA -0.596 61.545 62.300 -0.264 0.000 0.882 114 V CB 1.274 32.728 31.823 -0.615 0.000 1.002 114 V HN 0.508 nan 8.190 nan 0.000 0.424 115 F N 4.640 124.423 119.950 -0.277 0.000 2.480 115 F HA 0.776 5.303 4.527 0.000 0.000 0.329 115 F C -0.144 175.485 175.800 -0.285 0.000 1.091 115 F CA -0.757 57.066 58.000 -0.294 0.000 0.972 115 F CB 1.901 40.663 39.000 -0.397 0.000 1.150 115 F HN 0.233 nan 8.300 nan 0.000 0.467 116 I N 2.435 122.961 120.570 -0.073 0.000 2.499 116 I HA 0.264 4.434 4.170 0.000 0.000 0.288 116 I C -0.460 175.615 176.117 -0.070 0.000 1.048 116 I CA -0.702 60.556 61.300 -0.070 0.000 1.062 116 I CB 1.771 39.756 38.000 -0.025 0.000 1.238 116 I HN 0.507 nan 8.210 nan 0.000 0.426 117 E N 4.897 125.045 120.200 -0.086 0.000 2.238 117 E HA -0.294 4.056 4.350 0.000 0.000 0.219 117 E C 1.157 177.726 176.600 -0.051 0.000 1.275 117 E CA 1.113 57.471 56.400 -0.071 0.000 0.714 117 E CB -1.318 28.354 29.700 -0.047 0.000 1.154 117 E HN 1.215 nan 8.360 nan 0.000 0.363 118 G N -1.047 107.686 108.800 -0.110 0.000 2.195 118 G HA2 -0.316 3.645 3.960 0.000 0.000 0.246 118 G HA3 -0.316 3.645 3.960 0.000 0.000 0.246 118 G C 0.212 175.171 174.900 0.099 0.000 0.984 118 G CA 0.310 45.396 45.100 -0.025 0.000 0.633 118 G HN 0.467 nan 8.290 nan 0.000 0.525 119 S N 0.377 116.095 115.700 0.030 0.000 2.478 119 S HA 0.736 5.206 4.470 0.000 0.000 0.312 119 S C 0.910 175.286 174.600 -0.372 0.000 1.094 119 S CA 0.035 58.189 58.200 -0.076 0.000 1.081 119 S CB 1.943 65.091 63.200 -0.087 0.000 1.007 119 S HN 1.040 nan 8.310 nan 0.000 0.475 120 G N 0.711 108.982 108.800 -0.881 0.000 3.387 120 G HA2 0.378 4.338 3.960 0.000 0.000 0.195 120 G HA3 0.378 4.338 3.960 0.000 0.000 0.195 120 G C -0.624 173.812 174.900 -0.774 0.000 1.853 120 G CA -0.390 43.801 45.100 -1.514 0.000 0.879 120 G HN 0.653 nan 8.290 nan 0.000 0.651 121 D N -0.622 119.368 120.400 -0.683 0.000 2.800 121 D HA -0.120 4.520 4.640 0.000 0.000 0.232 121 D C 0.572 176.522 176.300 -0.582 0.000 1.137 121 D CA 0.662 54.404 54.000 -0.429 0.000 0.718 121 D CB -0.739 39.912 40.800 -0.249 0.000 1.084 121 D HN 0.414 nan 8.370 nan 0.000 0.432 122 R N 0.239 120.268 120.500 -0.786 0.000 2.816 122 R HA 0.173 4.513 4.340 0.000 0.000 0.382 122 R C -0.224 175.625 176.300 -0.751 0.000 1.140 122 R CA -0.433 54.840 56.100 -1.378 0.000 1.050 122 R CB 0.626 30.393 30.300 -0.888 0.000 1.396 122 R HN 0.080 nan 8.270 nan 0.000 0.583 123 E N 1.619 121.627 120.200 -0.320 0.000 2.338 123 E HA 0.160 4.510 4.350 0.000 0.000 0.272 123 E C -0.359 176.405 176.600 0.273 0.000 1.029 123 E CA 0.221 56.628 56.400 0.012 0.000 0.872 123 E CB 1.122 30.849 29.700 0.045 0.000 1.015 123 E HN 0.117 nan 8.360 nan 0.000 0.417 124 M N 2.852 122.541 119.600 0.149 0.000 2.395 124 M HA 0.458 4.938 4.480 0.000 0.000 0.307 124 M C -1.363 174.992 176.300 0.093 0.000 1.091 124 M CA -0.505 54.890 55.300 0.158 0.000 0.919 124 M CB 1.347 33.996 32.600 0.082 0.000 1.662 124 M HN 0.383 nan 8.290 nan 0.000 0.440 125 R N 5.323 125.903 120.500 0.134 0.000 2.599 125 R HA 0.761 5.102 4.340 0.000 0.000 0.295 125 R C -1.023 175.285 176.300 0.014 0.000 0.963 125 R CA -0.716 55.421 56.100 0.061 0.000 0.883 125 R CB 2.103 32.447 30.300 0.073 0.000 1.171 125 R HN 0.839 nan 8.270 nan 0.000 0.450 126 I N -2.119 118.451 120.570 -0.000 0.000 2.828 126 I HA 0.532 4.702 4.170 0.000 0.000 0.302 126 I C -0.519 175.602 176.117 0.007 0.000 1.101 126 I CA -1.151 60.163 61.300 0.023 0.000 1.031 126 I CB 2.148 40.241 38.000 0.156 0.000 1.231 126 I HN 0.414 nan 8.210 nan 0.000 0.427 127 H N 3.531 122.710 119.070 0.183 0.000 2.500 127 H HA 0.679 5.236 4.556 0.000 0.000 0.351 127 H C -0.556 174.788 175.328 0.027 0.000 1.281 127 H CA -0.582 55.546 56.048 0.134 0.000 1.368 127 H CB 1.699 31.582 29.762 0.202 0.000 1.616 127 H HN 0.485 nan 8.280 nan 0.000 0.591 128 L N -0.013 121.138 121.223 -0.119 0.000 2.313 128 L HA 0.222 4.562 4.340 0.000 0.000 0.268 128 L C 0.291 176.711 176.870 -0.750 0.000 1.010 128 L CA -0.792 53.584 54.840 -0.775 0.000 0.814 128 L CB 1.463 42.705 42.059 -1.361 0.000 1.304 128 L HN 0.743 nan 8.230 nan 0.000 0.441 129 W N 0.669 121.495 121.300 -0.789 0.000 3.325 129 W HA 0.439 5.099 4.660 0.000 0.000 0.370 129 W C -0.436 176.071 176.519 -0.019 0.000 1.169 129 W CA -0.848 56.297 57.345 -0.333 0.000 1.874 129 W CB -0.483 28.904 29.460 -0.121 0.000 1.076 129 W HN 0.196 nan 8.180 nan 0.000 0.684 130 F N -1.514 118.246 119.950 -0.317 0.000 2.711 130 F HA 0.466 4.993 4.527 0.000 0.000 0.313 130 F C -0.948 174.708 175.800 -0.241 0.000 1.141 130 F CA -2.233 55.626 58.000 -0.235 0.000 0.941 130 F CB 0.808 39.578 39.000 -0.383 0.000 1.349 130 F HN -0.290 nan 8.300 nan 0.000 0.464 131 D N 2.668 123.134 120.400 0.109 0.000 2.347 131 D HA 0.344 4.984 4.640 0.000 0.000 0.235 131 D C -1.777 174.587 176.300 0.107 0.000 1.149 131 D CA -2.542 51.481 54.000 0.039 0.000 0.850 131 D CB 1.562 42.397 40.800 0.058 0.000 1.061 131 D HN 0.340 nan 8.370 nan 0.000 0.487 132 P HA -0.044 nan 4.420 nan 0.000 0.242 132 P C 0.956 178.161 177.300 -0.157 0.000 1.197 132 P CA 0.612 63.687 63.100 -0.041 0.000 0.765 132 P CB 0.063 31.588 31.700 -0.291 0.000 0.936 133 T N -4.832 109.657 114.554 -0.109 0.000 3.065 133 T HA 0.065 4.415 4.350 0.000 0.000 0.252 133 T C 1.700 176.355 174.700 -0.075 0.000 1.099 133 T CA 0.297 62.330 62.100 -0.112 0.000 1.063 133 T CB -0.331 68.522 68.868 -0.026 0.000 0.948 133 T HN -0.095 nan 8.240 nan 0.000 0.506 134 Q N 0.705 120.499 119.800 -0.009 0.000 2.302 134 Q HA 0.306 4.646 4.340 0.000 0.000 0.202 134 Q C 0.263 176.251 176.000 -0.020 0.000 0.936 134 Q CA 0.796 56.599 55.803 0.001 0.000 0.886 134 Q CB 0.176 28.939 28.738 0.042 0.000 0.986 134 Q HN 0.575 nan 8.270 nan 0.000 0.487 135 D N -2.116 118.273 120.400 -0.018 0.000 2.677 135 D HA 0.195 4.835 4.640 0.000 0.000 0.298 135 D C -1.296 174.923 176.300 -0.135 0.000 1.250 135 D CA -0.738 53.214 54.000 -0.081 0.000 0.888 135 D CB 0.751 41.486 40.800 -0.109 0.000 1.397 135 D HN -0.217 nan 8.370 nan 0.000 0.461 136 Y N 0.942 121.131 120.300 -0.185 0.000 2.346 136 Y HA 0.298 4.849 4.550 0.000 0.000 0.330 136 Y C 0.839 176.501 175.900 -0.395 0.000 1.178 136 Y CA 0.483 58.468 58.100 -0.190 0.000 1.331 136 Y CB 0.650 39.000 38.460 -0.184 0.000 1.253 136 Y HN 0.115 nan 8.280 nan 0.000 0.529 137 H N 1.008 120.020 119.070 -0.097 0.000 2.834 137 H HA 0.230 4.786 4.556 0.000 0.000 0.369 137 H C -1.110 173.982 175.328 -0.393 0.000 1.174 137 H CA -1.144 54.688 56.048 -0.361 0.000 1.165 137 H CB 2.120 31.491 29.762 -0.650 0.000 1.820 137 H HN 0.557 nan 8.280 nan 0.000 0.558 138 N N 0.779 119.256 118.700 -0.371 0.000 2.438 138 N HA 0.201 4.941 4.740 0.000 0.000 0.282 138 N C -1.705 173.564 175.510 -0.403 0.000 1.037 138 N CA -0.187 52.719 53.050 -0.240 0.000 0.942 138 N CB 0.645 39.082 38.487 -0.082 0.000 1.136 138 N HN 0.282 nan 8.380 nan 0.000 0.481 139 Y N 1.446 121.845 120.300 0.165 0.000 2.425 139 Y HA 0.724 5.274 4.550 0.000 0.000 0.344 139 Y C -0.140 175.896 175.900 0.227 0.000 0.969 139 Y CA -1.009 57.247 58.100 0.261 0.000 1.052 139 Y CB 2.079 40.730 38.460 0.319 0.000 1.215 139 Y HN 0.558 nan 8.280 nan 0.000 0.451 140 A N 3.151 126.264 122.820 0.488 0.000 2.549 140 A HA 0.863 5.183 4.320 0.000 0.000 0.297 140 A C -1.667 176.201 177.584 0.473 0.000 1.061 140 A CA -0.681 51.570 52.037 0.357 0.000 0.690 140 A CB 1.220 20.253 19.000 0.056 0.000 1.287 140 A HN 0.703 nan 8.150 nan 0.000 0.402 141 I N 1.700 122.497 120.570 0.379 0.000 2.418 141 I HA 0.312 4.482 4.170 0.000 0.000 0.287 141 I C -1.238 175.111 176.117 0.386 0.000 1.008 141 I CA -0.512 60.968 61.300 0.300 0.000 1.104 141 I CB 1.637 39.772 38.000 0.224 0.000 1.264 141 I HN 0.725 nan 8.210 nan 0.000 0.438 142 Y N 7.033 127.513 120.300 0.299 0.000 2.331 142 Y HA 0.482 5.032 4.550 0.000 0.000 0.338 142 Y C -1.406 174.743 175.900 0.414 0.000 0.992 142 Y CA -0.831 57.514 58.100 0.408 0.000 1.121 142 Y CB 1.293 40.094 38.460 0.569 0.000 1.184 142 Y HN 0.605 nan 8.280 nan 0.000 0.469 143 W N 8.159 129.331 121.300 -0.212 0.000 2.756 143 W HA 0.569 5.229 4.660 0.000 0.000 0.333 143 W C -1.612 174.793 176.519 -0.191 0.000 1.025 143 W CA -0.679 56.596 57.345 -0.117 0.000 1.246 143 W CB 1.239 30.727 29.460 0.048 0.000 1.358 143 W HN 0.743 nan 8.180 nan 0.000 0.444 144 T N 2.462 116.807 114.554 -0.350 0.000 2.864 144 T HA 0.541 4.891 4.350 0.000 0.000 0.289 144 T C -2.391 172.208 174.700 -0.168 0.000 1.082 144 T CA -1.959 59.906 62.100 -0.392 0.000 1.009 144 T CB 2.232 70.950 68.868 -0.250 0.000 1.234 144 T HN 0.120 nan 8.240 nan 0.000 0.526 145 P HA 0.001 nan 4.420 nan 0.000 0.226 145 P C 1.201 178.399 177.300 -0.170 0.000 1.146 145 P CA 0.804 63.886 63.100 -0.031 0.000 0.773 145 P CB -0.028 31.631 31.700 -0.069 0.000 0.772 146 S N -2.290 113.328 115.700 -0.137 0.000 2.505 146 S HA 0.126 4.596 4.470 0.000 0.000 0.216 146 S C 0.527 175.031 174.600 -0.162 0.000 1.018 146 S CA -0.326 57.750 58.200 -0.205 0.000 0.911 146 S CB -0.238 62.920 63.200 -0.070 0.000 0.818 146 S HN 0.286 nan 8.310 nan 0.000 0.497 147 E N -0.144 120.139 120.200 0.139 0.000 2.409 147 E HA 0.554 4.904 4.350 0.000 0.000 0.280 147 E C -1.865 175.104 176.600 0.615 0.000 1.079 147 E CA -1.062 55.576 56.400 0.397 0.000 0.840 147 E CB 0.587 30.470 29.700 0.306 0.000 1.309 147 E HN 0.196 nan 8.360 nan 0.000 0.447 148 I N 1.460 122.399 120.570 0.616 0.000 2.509 148 I HA 0.484 4.654 4.170 0.000 0.000 0.293 148 I C -0.608 175.704 176.117 0.325 0.000 1.020 148 I CA -0.897 60.640 61.300 0.395 0.000 1.088 148 I CB 1.642 39.772 38.000 0.218 0.000 1.267 148 I HN 0.408 nan 8.210 nan 0.000 0.430 149 I N 5.376 126.109 120.570 0.273 0.000 2.498 149 I HA 0.409 4.579 4.170 0.000 0.000 0.290 149 I C -1.064 175.050 176.117 -0.005 0.000 1.032 149 I CA -0.502 60.895 61.300 0.162 0.000 1.073 149 I CB 1.739 39.807 38.000 0.113 0.000 1.251 149 I HN 0.274 nan 8.210 nan 0.000 0.426 150 F N 5.124 125.106 119.950 0.054 0.000 2.422 150 F HA 0.582 5.109 4.527 0.000 0.000 0.333 150 F C -0.404 175.379 175.800 -0.028 0.000 1.095 150 F CA -0.509 57.577 58.000 0.144 0.000 1.038 150 F CB 1.080 40.192 39.000 0.187 0.000 1.156 150 F HN 0.140 nan 8.300 nan 0.000 0.483 151 F N 1.530 121.771 119.950 0.485 0.000 2.529 151 F HA 0.632 5.159 4.527 0.000 0.000 0.320 151 F C -0.758 175.276 175.800 0.390 0.000 1.118 151 F CA -1.133 57.105 58.000 0.398 0.000 0.915 151 F CB 1.985 41.192 39.000 0.344 0.000 1.161 151 F HN 0.001 nan 8.300 nan 0.000 0.445 152 V N 2.823 123.074 119.914 0.561 0.000 2.378 152 V HA 0.268 4.389 4.120 0.000 0.000 0.288 152 V C -0.648 175.672 176.094 0.376 0.000 1.016 152 V CA -1.033 61.503 62.300 0.393 0.000 0.840 152 V CB 1.194 33.297 31.823 0.467 0.000 0.994 152 V HN 0.820 nan 8.190 nan 0.000 0.431 153 D N 3.722 124.212 120.400 0.150 0.000 2.708 153 D HA -0.193 4.447 4.640 0.000 0.000 0.236 153 D C 0.675 177.139 176.300 0.273 0.000 1.146 153 D CA 1.329 55.421 54.000 0.153 0.000 0.662 153 D CB -0.675 40.219 40.800 0.157 0.000 1.059 153 D HN 0.936 nan 8.370 nan 0.000 0.428 154 D N -2.888 117.693 120.400 0.302 0.000 3.046 154 D HA -0.204 4.436 4.640 0.000 0.000 0.210 154 D C 0.105 176.681 176.300 0.460 0.000 1.124 154 D CA 1.000 55.183 54.000 0.305 0.000 0.986 154 D CB -0.996 39.926 40.800 0.202 0.000 1.118 154 D HN 0.339 nan 8.370 nan 0.000 0.416 155 V N 2.009 122.215 119.914 0.487 0.000 2.406 155 V HA 0.276 4.396 4.120 0.000 0.000 0.272 155 V C -1.810 174.539 176.094 0.424 0.000 1.043 155 V CA -1.134 61.408 62.300 0.403 0.000 0.915 155 V CB 1.395 33.414 31.823 0.327 0.000 0.988 155 V HN -0.100 nan 8.190 nan 0.000 0.466 156 P HA 0.229 nan 4.420 nan 0.000 0.276 156 P C 0.557 177.920 177.300 0.104 0.000 1.235 156 P CA 0.027 63.064 63.100 -0.106 0.000 0.772 156 P CB 0.834 32.389 31.700 -0.243 0.000 0.871 157 I N 0.372 121.035 120.570 0.156 0.000 4.181 157 I HA 0.421 4.592 4.170 0.000 0.000 0.331 157 I C 0.560 176.783 176.117 0.177 0.000 1.312 157 I CA 0.034 61.469 61.300 0.224 0.000 1.146 157 I CB 0.464 38.646 38.000 0.304 0.000 1.074 157 I HN 0.185 nan 8.210 nan 0.000 0.402 158 R N 1.605 122.223 120.500 0.196 0.000 2.604 158 R HA 0.474 4.814 4.340 0.000 0.000 0.261 158 R C -1.610 174.889 176.300 0.332 0.000 1.080 158 R CA -0.649 55.596 56.100 0.241 0.000 0.917 158 R CB 1.955 32.367 30.300 0.185 0.000 1.252 158 R HN 0.250 nan 8.270 nan 0.000 0.456 159 R N 3.293 123.966 120.500 0.287 0.000 2.534 159 R HA 0.292 4.632 4.340 0.000 0.000 0.301 159 R C -1.923 174.604 176.300 0.378 0.000 0.961 159 R CA -0.547 55.738 56.100 0.308 0.000 0.871 159 R CB 1.340 31.758 30.300 0.196 0.000 1.170 159 R HN 0.670 nan 8.270 nan 0.000 0.446 160 Y N 7.193 127.688 120.300 0.326 0.000 2.575 160 Y HA 0.444 4.995 4.550 0.000 0.000 0.326 160 Y C -2.363 173.763 175.900 0.376 0.000 0.979 160 Y CA -2.294 56.011 58.100 0.342 0.000 1.286 160 Y CB 1.253 39.947 38.460 0.390 0.000 1.093 160 Y HN 0.533 nan 8.280 nan 0.000 0.501 161 P HA 0.181 nan 4.420 nan 0.000 0.276 161 P C -0.961 176.317 177.300 -0.037 0.000 1.252 161 P CA -0.620 62.519 63.100 0.065 0.000 0.802 161 P CB 1.106 32.801 31.700 -0.009 0.000 1.035 162 R N 1.882 122.214 120.500 -0.280 0.000 2.309 162 R HA 0.086 4.426 4.340 0.000 0.000 0.331 162 R C 0.980 177.171 176.300 -0.182 0.000 1.116 162 R CA -0.000 55.824 56.100 -0.460 0.000 0.970 162 R CB -0.076 29.673 30.300 -0.919 0.000 1.024 162 R HN 0.333 nan 8.270 nan 0.000 0.472 163 K N 1.193 121.546 120.400 -0.077 0.000 2.284 163 K HA 0.049 4.369 4.320 0.000 0.000 0.198 163 K C 0.178 176.771 176.600 -0.011 0.000 1.048 163 K CA 0.608 56.864 56.287 -0.051 0.000 0.987 163 K CB 0.526 32.992 32.500 -0.055 0.000 0.800 163 K HN 0.655 nan 8.250 nan 0.000 0.486 164 S N -0.491 115.231 115.700 0.037 0.000 2.567 164 S HA 0.207 4.677 4.470 0.000 0.000 0.270 164 S C -0.391 174.278 174.600 0.115 0.000 1.152 164 S CA -0.833 57.401 58.200 0.055 0.000 0.835 164 S CB 1.472 64.707 63.200 0.058 0.000 1.115 164 S HN -0.149 nan 8.310 nan 0.000 0.459 165 D N 1.639 122.098 120.400 0.097 0.000 2.144 165 D HA 0.039 4.680 4.640 0.000 0.000 0.199 165 D C 2.047 178.441 176.300 0.157 0.000 0.984 165 D CA 1.926 56.008 54.000 0.137 0.000 0.834 165 D CB -0.552 40.304 40.800 0.092 0.000 0.955 165 D HN 0.762 nan 8.370 nan 0.000 0.465 166 A N 0.083 122.972 122.820 0.115 0.000 2.168 166 A HA -0.041 4.279 4.320 0.000 0.000 0.215 166 A C 1.883 179.543 177.584 0.126 0.000 1.152 166 A CA 1.706 53.802 52.037 0.098 0.000 0.716 166 A CB -0.421 18.620 19.000 0.067 0.000 0.794 166 A HN 0.332 nan 8.150 nan 0.000 0.465 167 T N -4.983 109.684 114.554 0.188 0.000 3.129 167 T HA 0.489 4.840 4.350 0.000 0.000 0.267 167 T C -0.266 174.681 174.700 0.412 0.000 1.018 167 T CA -0.398 61.850 62.100 0.246 0.000 0.903 167 T CB -0.401 68.602 68.868 0.226 0.000 1.067 167 T HN 0.132 nan 8.240 nan 0.000 0.549 168 F N 2.178 122.257 119.950 0.215 0.000 2.565 168 F HA 0.597 5.124 4.527 0.000 0.000 0.313 168 F C -2.973 172.959 175.800 0.221 0.000 1.091 168 F CA -2.598 55.573 58.000 0.285 0.000 0.915 168 F CB 2.184 41.336 39.000 0.255 0.000 1.208 168 F HN -0.186 nan 8.300 nan 0.000 0.453 169 P HA 0.275 nan 4.420 nan 0.000 0.274 169 P C -0.027 177.464 177.300 0.319 0.000 1.291 169 P CA 0.329 63.381 63.100 -0.079 0.000 0.815 169 P CB 0.449 31.963 31.700 -0.309 0.000 0.897 170 L N 2.287 123.702 121.223 0.321 0.000 2.766 170 L HA 0.274 4.614 4.340 0.000 0.000 0.242 170 L C 1.073 178.110 176.870 0.279 0.000 1.136 170 L CA 0.052 55.099 54.840 0.345 0.000 0.933 170 L CB 0.075 42.292 42.059 0.265 0.000 1.241 170 L HN 0.222 nan 8.230 nan 0.000 0.522 171 R N 0.189 120.856 120.500 0.279 0.000 2.758 171 R HA 0.467 4.808 4.340 0.000 0.000 0.265 171 R C -2.440 174.073 176.300 0.354 0.000 1.016 171 R CA -1.911 54.330 56.100 0.235 0.000 1.040 171 R CB 0.463 30.846 30.300 0.138 0.000 1.152 171 R HN -0.247 nan 8.270 nan 0.000 0.503 172 P HA 0.057 nan 4.420 nan 0.000 0.267 172 P C -0.902 176.506 177.300 0.181 0.000 1.200 172 P CA 0.291 63.555 63.100 0.274 0.000 0.772 172 P CB 0.515 32.257 31.700 0.070 0.000 0.855 173 L N 1.799 123.097 121.223 0.125 0.000 2.370 173 L HA 0.553 4.893 4.340 0.000 0.000 0.266 173 L C -0.508 176.323 176.870 -0.065 0.000 1.002 173 L CA -0.806 54.019 54.840 -0.024 0.000 0.818 173 L CB 1.453 43.300 42.059 -0.353 0.000 1.325 173 L HN 0.383 nan 8.230 nan 0.000 0.418 174 W N 0.755 122.061 121.300 0.010 0.000 2.415 174 W HA 0.631 5.291 4.660 0.000 0.000 0.355 174 W C -0.452 175.937 176.519 -0.217 0.000 1.161 174 W CA -0.643 56.644 57.345 -0.097 0.000 1.315 174 W CB 0.687 29.978 29.460 -0.282 0.000 1.261 174 W HN -0.032 nan 8.180 nan 0.000 0.636 175 V N 1.908 121.789 119.914 -0.056 0.000 2.481 175 V HA 0.409 4.529 4.120 0.000 0.000 0.286 175 V C -0.897 174.977 176.094 -0.367 0.000 1.042 175 V CA -0.939 61.232 62.300 -0.216 0.000 0.928 175 V CB 0.119 31.930 31.823 -0.019 0.000 0.986 175 V HN 0.416 nan 8.190 nan 0.000 0.462 176 Y N 1.346 121.257 120.300 -0.649 0.000 2.609 176 Y HA 0.858 5.408 4.550 0.000 0.000 0.342 176 Y C 0.499 175.746 175.900 -1.089 0.000 1.058 176 Y CA -0.708 56.847 58.100 -0.909 0.000 1.055 176 Y CB 2.660 40.356 38.460 -1.274 0.000 1.292 176 Y HN 0.807 nan 8.280 nan 0.000 0.476 177 G N 0.181 108.257 108.800 -1.206 0.000 2.733 177 G HA2 0.604 4.564 3.960 0.000 0.000 0.297 177 G HA3 0.604 4.564 3.960 0.000 0.000 0.297 177 G C -1.548 173.036 174.900 -0.527 0.000 1.422 177 G CA -0.687 43.933 45.100 -0.800 0.000 0.942 177 G HN 0.901 nan 8.290 nan 0.000 0.510 178 S N -1.258 114.547 115.700 0.176 0.000 2.587 178 S HA 0.764 5.235 4.470 0.000 0.000 0.269 178 S C -1.578 173.338 174.600 0.528 0.000 1.154 178 S CA -0.770 57.598 58.200 0.279 0.000 0.824 178 S CB 1.883 65.354 63.200 0.452 0.000 1.118 178 S HN 1.151 nan 8.310 nan 0.000 0.462 179 V N 3.105 123.308 119.914 0.481 0.000 2.531 179 V HA 0.854 4.974 4.120 0.000 0.000 0.301 179 V C -0.730 175.706 176.094 0.570 0.000 1.034 179 V CA -0.268 62.310 62.300 0.465 0.000 0.865 179 V CB 1.184 33.234 31.823 0.379 0.000 0.995 179 V HN 0.994 nan 8.190 nan 0.000 0.424 180 W N 2.412 123.844 121.300 0.220 0.000 3.005 180 W HA 0.540 5.200 4.660 0.000 0.000 0.343 180 W C -1.797 174.770 176.519 0.080 0.000 1.243 180 W CA -0.984 56.483 57.345 0.203 0.000 1.186 180 W CB 1.557 31.157 29.460 0.232 0.000 1.453 180 W HN 0.518 nan 8.180 nan 0.000 0.575 181 D N 1.428 121.988 120.400 0.266 0.000 2.396 181 D HA 0.466 5.106 4.640 0.000 0.000 0.225 181 D C -0.097 176.158 176.300 -0.076 0.000 1.121 181 D CA -0.136 53.871 54.000 0.012 0.000 0.853 181 D CB 1.211 42.135 40.800 0.207 0.000 1.043 181 D HN 0.500 nan 8.370 nan 0.000 0.500 182 A N 3.255 125.729 122.820 -0.576 0.000 2.965 182 A HA 0.205 4.525 4.320 0.000 0.000 0.304 182 A C 1.715 178.967 177.584 -0.554 0.000 1.214 182 A CA -0.384 51.227 52.037 -0.710 0.000 0.977 182 A CB 0.073 18.117 19.000 -1.594 0.000 1.127 182 A HN 0.458 nan 8.150 nan 0.000 0.572 183 S N 0.581 116.125 115.700 -0.260 0.000 2.387 183 S HA -0.197 4.273 4.470 0.000 0.000 0.230 183 S C 2.461 176.992 174.600 -0.114 0.000 1.035 183 S CA 2.050 60.142 58.200 -0.180 0.000 1.014 183 S CB -0.179 62.986 63.200 -0.057 0.000 0.836 183 S HN 1.017 nan 8.310 nan 0.000 0.466 184 S N 0.689 116.378 115.700 -0.019 0.000 2.419 184 S HA -0.098 4.372 4.470 0.000 0.000 0.233 184 S C 1.473 176.166 174.600 0.154 0.000 1.016 184 S CA 1.162 59.415 58.200 0.088 0.000 0.974 184 S CB -0.487 62.822 63.200 0.182 0.000 0.786 184 S HN 0.941 nan 8.310 nan 0.000 0.492 185 W N -0.978 120.291 121.300 -0.051 0.000 2.120 185 W HA 0.596 5.256 4.660 0.000 0.000 0.227 185 W C 1.554 178.015 176.519 -0.096 0.000 0.910 185 W CA 0.058 57.364 57.345 -0.065 0.000 1.111 185 W CB -0.258 29.175 29.460 -0.045 0.000 0.887 185 W HN 0.254 nan 8.180 nan 0.000 0.598 186 A N 2.270 124.681 122.820 -0.680 0.000 1.902 186 A HA 0.004 4.324 4.320 0.000 0.000 0.217 186 A C 0.981 178.384 177.584 -0.300 0.000 1.181 186 A CA 2.013 53.593 52.037 -0.763 0.000 0.623 186 A CB -1.018 17.413 19.000 -0.948 0.000 0.818 186 A HN 0.116 nan 8.150 nan 0.000 0.443 187 T N 0.571 114.994 114.554 -0.218 0.000 2.809 187 T HA 0.450 4.800 4.350 0.000 0.000 0.296 187 T C -0.522 174.177 174.700 -0.002 0.000 1.015 187 T CA -0.336 61.690 62.100 -0.124 0.000 0.954 187 T CB 0.980 69.737 68.868 -0.185 0.000 0.950 187 T HN 0.454 nan 8.240 nan 0.000 0.450 188 E N 2.443 122.661 120.200 0.029 0.000 2.269 188 E HA -0.276 4.074 4.350 0.000 0.000 0.223 188 E C 0.176 176.784 176.600 0.014 0.000 1.244 188 E CA 0.165 56.595 56.400 0.049 0.000 0.713 188 E CB -1.114 28.657 29.700 0.118 0.000 1.178 188 E HN 0.821 nan 8.360 nan 0.000 0.370 189 N N -1.011 117.706 118.700 0.029 0.000 2.721 189 N HA -0.276 4.464 4.740 0.000 0.000 0.249 189 N C 0.587 176.116 175.510 0.032 0.000 1.072 189 N CA 2.419 55.501 53.050 0.053 0.000 0.710 189 N CB -1.114 37.387 38.487 0.023 0.000 0.993 189 N HN 0.873 nan 8.380 nan 0.000 0.547 190 G N -1.100 107.698 108.800 -0.003 0.000 2.175 190 G HA2 -0.390 3.570 3.960 0.000 0.000 0.244 190 G HA3 -0.390 3.570 3.960 0.000 0.000 0.244 190 G C 0.785 175.631 174.900 -0.089 0.000 0.982 190 G CA 0.996 46.077 45.100 -0.033 0.000 0.641 190 G HN 0.696 nan 8.290 nan 0.000 0.527 191 K N -0.586 119.726 120.400 -0.147 0.000 2.032 191 K HA 0.005 4.325 4.320 0.000 0.000 0.209 191 K C 0.397 176.682 176.600 -0.523 0.000 1.048 191 K CA 1.147 57.222 56.287 -0.353 0.000 0.927 191 K CB -0.115 32.100 32.500 -0.474 0.000 0.712 191 K HN 0.461 nan 8.250 nan 0.000 0.441 192 Y N 1.257 121.523 120.300 -0.056 0.000 2.342 192 Y HA 0.305 4.855 4.550 0.000 0.000 0.338 192 Y C -0.194 175.658 175.900 -0.081 0.000 0.965 192 Y CA -0.909 57.162 58.100 -0.048 0.000 1.159 192 Y CB 1.584 39.979 38.460 -0.108 0.000 1.157 192 Y HN -0.164 nan 8.280 nan 0.000 0.486 193 K N 1.539 122.002 120.400 0.105 0.000 2.210 193 K HA 0.774 5.094 4.320 0.000 0.000 0.236 193 K C -0.328 176.305 176.600 0.055 0.000 1.016 193 K CA -1.197 55.104 56.287 0.023 0.000 0.913 193 K CB 1.094 33.610 32.500 0.026 0.000 1.141 193 K HN 0.709 nan 8.250 nan 0.000 0.462 194 A N 1.450 124.228 122.820 -0.071 0.000 2.546 194 A HA -0.030 4.290 4.320 0.000 0.000 0.243 194 A C -0.440 177.130 177.584 -0.023 0.000 1.063 194 A CA 0.455 52.374 52.037 -0.196 0.000 0.757 194 A CB -0.155 18.593 19.000 -0.421 0.000 0.991 194 A HN 0.614 nan 8.150 nan 0.000 0.503 195 D N 2.129 122.586 120.400 0.095 0.000 2.461 195 D HA 0.314 4.954 4.640 0.000 0.000 0.240 195 D C -0.079 176.383 176.300 0.269 0.000 1.094 195 D CA -0.306 53.778 54.000 0.141 0.000 0.868 195 D CB 0.185 40.945 40.800 -0.067 0.000 1.062 195 D HN 0.478 nan 8.370 nan 0.000 0.530 196 Y N 2.026 122.506 120.300 0.299 0.000 2.632 196 Y HA 0.027 4.577 4.550 0.000 0.000 0.301 196 Y C 2.265 178.209 175.900 0.073 0.000 1.172 196 Y CA 0.351 58.614 58.100 0.272 0.000 1.328 196 Y CB 0.164 38.748 38.460 0.207 0.000 1.016 196 Y HN 0.268 nan 8.280 nan 0.000 0.529 197 R N -0.885 119.661 120.500 0.078 0.000 2.127 197 R HA -0.198 4.142 4.340 0.000 0.000 0.238 197 R C 0.695 176.788 176.300 -0.346 0.000 1.134 197 R CA 1.506 57.487 56.100 -0.198 0.000 0.975 197 R CB -0.356 29.694 30.300 -0.416 0.000 0.865 197 R HN 0.445 nan 8.270 nan 0.000 0.447 198 Y N 1.110 121.387 120.300 -0.039 0.000 2.461 198 Y HA 0.040 4.590 4.550 0.000 0.000 0.277 198 Y C 0.977 176.570 175.900 -0.513 0.000 1.182 198 Y CA -0.461 57.561 58.100 -0.130 0.000 1.276 198 Y CB -0.150 38.364 38.460 0.089 0.000 1.087 198 Y HN 0.131 nan 8.280 nan 0.000 0.519 199 Q N 2.491 122.028 119.800 -0.438 0.000 2.474 199 Q HA 0.181 4.522 4.340 0.000 0.000 0.256 199 Q C -2.378 173.414 176.000 -0.347 0.000 1.048 199 Q CA -1.773 53.657 55.803 -0.623 0.000 0.922 199 Q CB 0.210 28.917 28.738 -0.052 0.000 1.288 199 Q HN 0.055 nan 8.270 nan 0.000 0.484 200 P HA 0.181 nan 4.420 nan 0.000 0.276 200 P C -1.310 175.736 177.300 -0.422 0.000 1.252 200 P CA -0.273 62.678 63.100 -0.249 0.000 0.802 200 P CB 0.377 31.997 31.700 -0.132 0.000 1.035 201 F N 0.053 120.114 119.950 0.185 0.000 2.361 201 F HA 0.289 4.816 4.527 0.000 0.000 0.364 201 F C 0.344 176.266 175.800 0.203 0.000 1.117 201 F CA -0.734 57.354 58.000 0.147 0.000 1.071 201 F CB 1.144 40.211 39.000 0.112 0.000 1.188 201 F HN -0.092 nan 8.300 nan 0.000 0.464 202 V N 2.607 122.683 119.914 0.269 0.000 2.435 202 V HA 0.794 4.914 4.120 0.000 0.000 0.290 202 V C 0.352 176.564 176.094 0.197 0.000 1.030 202 V CA -0.782 61.665 62.300 0.245 0.000 0.881 202 V CB 1.572 33.449 31.823 0.090 0.000 0.983 202 V HN 0.858 nan 8.190 nan 0.000 0.445 203 G N 3.388 112.346 108.800 0.262 0.000 2.461 203 G HA2 0.677 4.637 3.960 0.000 0.000 0.323 203 G HA3 0.677 4.637 3.960 0.000 0.000 0.323 203 G C -0.961 174.077 174.900 0.229 0.000 1.229 203 G CA -0.682 44.529 45.100 0.185 0.000 0.941 203 G HN 0.615 nan 8.290 nan 0.000 0.477 204 K N 1.092 121.490 120.400 -0.003 0.000 2.345 204 K HA 0.492 4.812 4.320 0.000 0.000 0.255 204 K C -1.694 174.959 176.600 0.088 0.000 0.934 204 K CA -0.626 55.735 56.287 0.123 0.000 0.801 204 K CB 2.264 34.773 32.500 0.015 0.000 1.137 204 K HN 0.510 nan 8.250 nan 0.000 0.424 205 Y N 1.235 121.624 120.300 0.148 0.000 2.406 205 Y HA 0.296 4.847 4.550 0.000 0.000 0.340 205 Y C -0.055 175.713 175.900 -0.219 0.000 0.975 205 Y CA -0.984 57.108 58.100 -0.013 0.000 1.056 205 Y CB 2.042 40.503 38.460 0.001 0.000 1.210 205 Y HN 0.652 nan 8.280 nan 0.000 0.448 206 E N -0.277 119.707 120.200 -0.360 0.000 2.447 206 E HA 0.407 4.758 4.350 0.000 0.000 0.279 206 E C -1.502 174.773 176.600 -0.541 0.000 1.053 206 E CA -1.094 55.029 56.400 -0.463 0.000 0.840 206 E CB 1.635 31.137 29.700 -0.329 0.000 1.409 206 E HN 0.387 nan 8.360 nan 0.000 0.461 207 D N 0.134 120.379 120.400 -0.258 0.000 2.697 207 D HA -0.167 4.473 4.640 0.000 0.000 0.238 207 D C -0.979 175.277 176.300 -0.072 0.000 1.152 207 D CA 0.919 54.856 54.000 -0.106 0.000 0.666 207 D CB -1.473 39.244 40.800 -0.138 0.000 1.037 207 D HN 0.286 nan 8.370 nan 0.000 0.423 208 F N 0.545 120.577 119.950 0.137 0.000 2.572 208 F HA 0.066 4.593 4.527 0.000 0.000 0.370 208 F C 1.740 177.674 175.800 0.223 0.000 1.103 208 F CA 0.347 58.480 58.000 0.222 0.000 1.286 208 F CB 0.567 39.769 39.000 0.338 0.000 1.105 208 F HN -0.296 nan 8.300 nan 0.000 0.583 209 K N 5.242 125.897 120.400 0.425 0.000 2.358 209 K HA 0.547 4.867 4.320 0.000 0.000 0.260 209 K C -1.085 175.739 176.600 0.373 0.000 0.956 209 K CA -0.484 56.020 56.287 0.361 0.000 0.834 209 K CB 2.154 34.891 32.500 0.395 0.000 1.102 209 K HN 0.577 nan 8.250 nan 0.000 0.431 210 L N 1.337 122.716 121.223 0.259 0.000 2.372 210 L HA 0.432 4.772 4.340 0.000 0.000 0.273 210 L C 0.355 177.258 176.870 0.054 0.000 0.989 210 L CA -0.720 54.188 54.840 0.112 0.000 0.841 210 L CB 2.059 44.187 42.059 0.115 0.000 1.225 210 L HN 0.770 nan 8.230 nan 0.000 0.414 211 G N 1.575 110.377 108.800 0.004 0.000 4.106 211 G HA2 0.580 4.540 3.960 0.000 0.000 0.344 211 G HA3 0.580 4.540 3.960 0.000 0.000 0.344 211 G C -0.531 174.314 174.900 -0.091 0.000 1.477 211 G CA -0.068 45.029 45.100 -0.005 0.000 1.068 211 G HN 0.492 nan 8.290 nan 0.000 0.488 212 S N -0.772 114.859 115.700 -0.115 0.000 2.697 212 S HA 0.637 5.107 4.470 0.000 0.000 0.289 212 S C -0.905 173.743 174.600 0.081 0.000 1.149 212 S CA -0.529 57.566 58.200 -0.174 0.000 0.850 212 S CB 1.913 64.725 63.200 -0.646 0.000 1.151 212 S HN 0.475 nan 8.310 nan 0.000 0.491 213 c N 2.712 121.427 118.600 0.191 0.000 2.316 213 c HA 0.655 5.225 4.570 0.000 0.000 0.324 213 c C 0.969 175.249 174.090 0.315 0.000 1.226 213 c CA -1.000 55.450 56.329 0.201 0.000 1.450 213 c CB 0.020 42.574 42.510 0.074 0.000 2.123 213 c HN 0.997 nan 8.230 nan 0.000 0.454 214 T N 0.141 114.794 114.554 0.165 0.000 2.802 214 T HA 0.221 4.571 4.350 0.000 0.000 0.305 214 T C 1.348 176.008 174.700 -0.067 0.000 1.053 214 T CA -0.333 61.705 62.100 -0.103 0.000 1.058 214 T CB 0.619 69.350 68.868 -0.228 0.000 0.988 214 T HN 0.379 nan 8.240 nan 0.000 0.539 215 V N 1.384 121.213 119.914 -0.142 0.000 2.282 215 V HA -0.118 4.002 4.120 0.000 0.000 0.249 215 V C 2.490 178.546 176.094 -0.063 0.000 1.057 215 V CA 1.928 64.175 62.300 -0.089 0.000 1.032 215 V CB -0.741 31.008 31.823 -0.123 0.000 0.645 215 V HN 0.871 nan 8.190 nan 0.000 0.447 216 E N -0.084 120.068 120.200 -0.080 0.000 2.465 216 E HA 0.293 4.643 4.350 0.000 0.000 0.191 216 E C 0.842 177.420 176.600 -0.036 0.000 1.053 216 E CA 0.342 56.711 56.400 -0.052 0.000 0.869 216 E CB -0.109 29.558 29.700 -0.056 0.000 0.977 216 E HN 0.577 nan 8.360 nan 0.000 0.483 217 A N 1.499 124.301 122.820 -0.031 0.000 2.520 217 A HA 0.318 4.638 4.320 0.000 0.000 0.235 217 A C 0.691 178.270 177.584 -0.008 0.000 1.065 217 A CA 0.331 52.361 52.037 -0.012 0.000 0.764 217 A CB 0.157 19.162 19.000 0.008 0.000 1.002 217 A HN 0.219 nan 8.150 nan 0.000 0.502 218 A N 1.714 124.532 122.820 -0.004 0.000 2.624 218 A HA 0.269 4.589 4.320 0.000 0.000 0.231 218 A C 1.618 179.201 177.584 -0.002 0.000 1.034 218 A CA 0.628 52.664 52.037 -0.002 0.000 0.754 218 A CB -0.333 18.668 19.000 0.001 0.000 0.953 218 A HN 2.054 nan 8.150 nan 0.000 0.509 219 S N 1.448 117.146 115.700 -0.003 0.000 2.442 219 S HA -0.180 4.290 4.470 0.000 0.000 0.236 219 S C 1.749 176.348 174.600 -0.003 0.000 1.007 219 S CA 1.343 59.540 58.200 -0.004 0.000 0.965 219 S CB -0.772 62.426 63.200 -0.005 0.000 0.773 219 S HN 1.602 nan 8.310 nan 0.000 0.504 220 S N 0.146 115.846 115.700 0.000 0.000 2.474 220 S HA -0.003 4.467 4.470 0.000 0.000 0.235 220 S C 0.996 175.599 174.600 0.005 0.000 0.997 220 S CA 0.300 58.502 58.200 0.003 0.000 0.949 220 S CB -1.439 61.763 63.200 0.004 0.000 0.766 220 S HN 0.647 nan 8.310 nan 0.000 0.517 221 c N 3.658 122.261 118.600 0.006 0.000 2.651 221 c HA 0.453 5.023 4.570 0.000 0.000 0.410 221 c C -0.121 173.972 174.090 0.005 0.000 1.372 221 c CA -0.594 55.742 56.329 0.010 0.000 1.707 221 c CB -1.529 40.992 42.510 0.018 0.000 2.501 221 c HN 0.540 nan 8.230 nan 0.000 0.598 222 N N 5.402 124.108 118.700 0.010 0.000 2.284 222 N HA 0.522 5.262 4.740 0.000 0.000 0.289 222 N C -2.841 172.684 175.510 0.026 0.000 1.179 222 N CA -0.769 52.285 53.050 0.007 0.000 0.774 222 N CB 1.921 40.417 38.487 0.014 0.000 1.548 222 N HN 0.430 nan 8.380 nan 0.000 0.473 223 P HA 0.092 nan 4.420 nan 0.000 0.269 223 P C -0.564 176.823 177.300 0.145 0.000 1.215 223 P CA -0.273 62.877 63.100 0.084 0.000 0.780 223 P CB 0.236 31.997 31.700 0.102 0.000 0.898 224 A N 2.538 125.429 122.820 0.118 0.000 2.568 224 A HA 0.006 4.326 4.320 0.000 0.000 0.273 224 A C 0.968 178.615 177.584 0.105 0.000 0.978 224 A CA 0.579 52.655 52.037 0.064 0.000 0.946 224 A CB -1.178 17.784 19.000 -0.062 0.000 0.842 224 A HN 0.592 nan 8.150 nan 0.000 0.484 225 S N 2.004 117.733 115.700 0.049 0.000 3.129 225 S HA -0.001 4.469 4.470 0.000 0.000 0.371 225 S C 0.704 175.256 174.600 -0.079 0.000 1.196 225 S CA 0.538 58.732 58.200 -0.011 0.000 0.989 225 S CB 0.092 63.301 63.200 0.014 0.000 0.695 225 S HN 1.298 nan 8.310 nan 0.000 0.499 226 V N 4.713 124.498 119.914 -0.216 0.000 3.346 226 V HA 0.314 4.434 4.120 0.000 0.000 0.309 226 V C 0.281 176.232 176.094 -0.239 0.000 1.457 226 V CA 0.716 62.867 62.300 -0.248 0.000 1.069 226 V CB -0.090 31.352 31.823 -0.635 0.000 0.944 226 V HN 1.023 nan 8.190 nan 0.000 0.449 227 S N -1.417 113.932 115.700 -0.585 0.000 2.596 227 S HA 0.525 4.995 4.470 0.000 0.000 0.270 227 S C -2.566 171.209 174.600 -1.376 0.000 1.155 227 S CA -0.847 56.742 58.200 -1.018 0.000 0.827 227 S CB 1.696 64.637 63.200 -0.431 0.000 1.130 227 S HN -0.086 nan 8.310 nan 0.000 0.467 228 P HA 0.054 nan 4.420 nan 0.000 0.220 228 P C -0.022 176.969 177.300 -0.515 0.000 1.148 228 P CA 1.267 63.793 63.100 -0.958 0.000 0.803 228 P CB -0.218 30.844 31.700 -1.062 0.000 0.782 229 Y N -1.809 118.347 120.300 -0.240 0.000 2.719 229 Y HA 0.592 5.142 4.550 0.000 0.000 0.335 229 Y C 2.263 178.096 175.900 -0.111 0.000 1.198 229 Y CA -1.158 56.864 58.100 -0.130 0.000 1.274 229 Y CB 0.054 38.456 38.460 -0.096 0.000 1.500 229 Y HN -0.354 nan 8.280 nan 0.000 0.616 230 G N -0.516 108.360 108.800 0.127 0.000 3.181 230 G HA2 0.182 4.143 3.960 0.000 0.000 0.219 230 G HA3 0.182 4.143 3.960 0.000 0.000 0.219 230 G C -0.263 174.679 174.900 0.071 0.000 1.182 230 G CA 0.180 45.320 45.100 0.067 0.000 0.791 230 G HN 0.517 nan 8.290 nan 0.000 0.537 231 Q N -0.783 119.065 119.800 0.081 0.000 2.575 231 Q HA 0.427 4.767 4.340 0.000 0.000 0.290 231 Q C -1.155 174.887 176.000 0.071 0.000 0.963 231 Q CA -1.028 54.823 55.803 0.080 0.000 0.783 231 Q CB 0.560 29.345 28.738 0.077 0.000 1.467 231 Q HN -0.039 nan 8.270 nan 0.000 0.402 232 L N 2.900 124.161 121.223 0.064 0.000 2.615 232 L HA 0.050 4.391 4.340 0.000 0.000 0.284 232 L C 0.638 177.558 176.870 0.084 0.000 1.237 232 L CA 0.357 55.227 54.840 0.049 0.000 0.905 232 L CB 0.234 42.333 42.059 0.067 0.000 1.149 232 L HN 0.862 nan 8.230 nan 0.000 0.499 233 S N 2.707 118.433 115.700 0.043 0.000 2.624 233 S HA 0.098 4.569 4.470 0.000 0.000 0.263 233 S C 0.751 175.414 174.600 0.105 0.000 1.287 233 S CA -0.757 57.523 58.200 0.133 0.000 0.990 233 S CB 1.324 64.483 63.200 -0.068 0.000 0.950 233 S HN 0.595 nan 8.310 nan 0.000 0.561 234 Q N 0.416 120.296 119.800 0.132 0.000 2.224 234 Q HA -0.131 4.209 4.340 0.000 0.000 0.203 234 Q C 2.160 178.195 176.000 0.060 0.000 0.970 234 Q CA 1.459 57.311 55.803 0.082 0.000 0.865 234 Q CB -0.537 28.246 28.738 0.075 0.000 0.922 234 Q HN 0.934 nan 8.270 nan 0.000 0.445 235 Q N 0.641 120.472 119.800 0.051 0.000 2.084 235 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 235 Q C 2.010 178.021 176.000 0.017 0.000 0.978 235 Q CA 1.216 57.033 55.803 0.023 0.000 0.844 235 Q CB 0.171 28.912 28.738 0.006 0.000 0.898 235 Q HN 0.420 nan 8.270 nan 0.000 0.426 236 Q N -0.675 119.136 119.800 0.018 0.000 2.061 236 Q HA -0.166 4.175 4.340 0.000 0.000 0.204 236 Q C 2.173 178.208 176.000 0.058 0.000 0.984 236 Q CA 1.799 57.627 55.803 0.042 0.000 0.846 236 Q CB -0.003 28.764 28.738 0.049 0.000 0.902 236 Q HN 0.268 nan 8.270 nan 0.000 0.421 237 V N 0.944 120.893 119.914 0.058 0.000 2.332 237 V HA -0.303 3.817 4.120 0.000 0.000 0.248 237 V C 2.261 178.398 176.094 0.071 0.000 1.055 237 V CA 1.852 64.191 62.300 0.065 0.000 1.038 237 V CB -1.008 30.851 31.823 0.060 0.000 0.651 237 V HN 0.417 nan 8.190 nan 0.000 0.450 238 A N -0.119 122.738 122.820 0.062 0.000 1.933 238 A HA -0.104 4.217 4.320 0.000 0.000 0.218 238 A C 2.413 180.052 177.584 0.093 0.000 1.175 238 A CA 2.075 54.156 52.037 0.072 0.000 0.628 238 A CB -0.703 18.326 19.000 0.049 0.000 0.814 238 A HN 0.573 nan 8.150 nan 0.000 0.444 239 A N -0.679 122.175 122.820 0.057 0.000 1.898 239 A HA -0.093 4.227 4.320 0.000 0.000 0.216 239 A C 2.274 179.939 177.584 0.136 0.000 1.181 239 A CA 1.840 53.903 52.037 0.043 0.000 0.620 239 A CB -0.528 18.467 19.000 -0.009 0.000 0.819 239 A HN 0.613 nan 8.150 nan 0.000 0.442 240 M N -0.388 119.286 119.600 0.123 0.000 2.117 240 M HA -0.207 4.273 4.480 0.000 0.000 0.262 240 M C 1.911 178.306 176.300 0.158 0.000 1.065 240 M CA 2.145 57.530 55.300 0.141 0.000 1.114 240 M CB -0.264 32.399 32.600 0.105 0.000 1.361 240 M HN 0.535 nan 8.290 nan 0.000 0.408 241 E N -0.784 119.500 120.200 0.140 0.000 2.085 241 E HA -0.286 4.065 4.350 0.000 0.000 0.194 241 E C 1.547 178.244 176.600 0.163 0.000 0.994 241 E CA 1.902 58.377 56.400 0.125 0.000 0.801 241 E CB -0.380 29.380 29.700 0.100 0.000 0.743 241 E HN 0.771 nan 8.360 nan 0.000 0.453 242 W N 0.771 122.077 121.300 0.010 0.000 2.358 242 W HA -0.209 4.451 4.660 0.000 0.000 0.303 242 W C 1.987 178.533 176.519 0.045 0.000 1.208 242 W CA 1.157 58.507 57.345 0.008 0.000 1.274 242 W CB -0.176 29.269 29.460 -0.025 0.000 1.138 242 W HN -0.182 nan 8.180 nan 0.000 0.515 243 V N 1.017 121.170 119.914 0.398 0.000 2.287 243 V HA -0.378 3.742 4.120 0.000 0.000 0.248 243 V C 2.272 178.459 176.094 0.155 0.000 1.053 243 V CA 2.489 64.974 62.300 0.308 0.000 1.027 243 V CB -1.117 30.902 31.823 0.327 0.000 0.646 243 V HN 0.297 nan 8.190 nan 0.000 0.447 244 Q N -0.467 119.399 119.800 0.111 0.000 2.172 244 Q HA -0.205 4.136 4.340 0.000 0.000 0.200 244 Q C 2.367 178.351 176.000 -0.028 0.000 0.964 244 Q CA 1.381 57.217 55.803 0.056 0.000 0.855 244 Q CB -0.185 28.586 28.738 0.055 0.000 0.918 244 Q HN 0.594 nan 8.270 nan 0.000 0.444 245 K N 0.702 121.056 120.400 -0.077 0.000 2.026 245 K HA -0.125 4.195 4.320 0.000 0.000 0.208 245 K C 1.450 177.897 176.600 -0.255 0.000 1.048 245 K CA 1.277 57.473 56.287 -0.151 0.000 0.929 245 K CB 0.160 32.564 32.500 -0.161 0.000 0.713 245 K HN 0.160 nan 8.250 nan 0.000 0.439 246 N N -1.125 117.327 118.700 -0.412 0.000 2.405 246 N HA -0.028 4.712 4.740 0.000 0.000 0.175 246 N C 0.541 175.649 175.510 -0.671 0.000 1.051 246 N CA 0.787 53.452 53.050 -0.641 0.000 0.899 246 N CB 0.435 38.254 38.487 -1.113 0.000 1.000 246 N HN 0.234 nan 8.380 nan 0.000 0.451 247 Y N -0.133 120.081 120.300 -0.144 0.000 2.499 247 Y HA 0.351 4.901 4.550 0.000 0.000 0.253 247 Y C 0.513 176.404 175.900 -0.015 0.000 1.105 247 Y CA -0.429 57.669 58.100 -0.002 0.000 1.240 247 Y CB 0.555 39.105 38.460 0.150 0.000 1.289 247 Y HN -0.114 nan 8.280 nan 0.000 0.534 248 M N 1.528 121.165 119.600 0.063 0.000 2.188 248 M HA 0.247 4.727 4.480 0.000 0.000 0.354 248 M C 0.574 176.855 176.300 -0.032 0.000 1.342 248 M CA 0.053 55.367 55.300 0.023 0.000 1.117 248 M CB 0.764 33.373 32.600 0.016 0.000 1.670 248 M HN 0.137 nan 8.290 nan 0.000 0.466 249 V N 3.242 123.126 119.914 -0.048 0.000 3.556 249 V HA 0.352 4.472 4.120 0.000 0.000 0.287 249 V C -0.479 175.667 176.094 0.088 0.000 1.422 249 V CA -0.210 62.066 62.300 -0.039 0.000 1.038 249 V CB -0.576 31.151 31.823 -0.160 0.000 0.850 249 V HN 0.863 nan 8.190 nan 0.000 0.437 250 Y N 1.182 121.456 120.300 -0.044 0.000 2.480 250 Y HA 0.711 5.261 4.550 0.000 0.000 0.329 250 Y C -1.593 174.317 175.900 0.017 0.000 1.127 250 Y CA -0.982 57.114 58.100 -0.007 0.000 1.037 250 Y CB 1.842 40.304 38.460 0.003 0.000 1.320 250 Y HN 0.175 nan 8.280 nan 0.000 0.446 251 N N 3.792 122.074 118.700 -0.697 0.000 2.500 251 N HA 0.128 4.868 4.740 0.000 0.000 0.291 251 N C -0.090 175.024 175.510 -0.661 0.000 1.092 251 N CA -0.668 52.119 53.050 -0.438 0.000 0.890 251 N CB 0.680 39.018 38.487 -0.248 0.000 1.466 251 N HN 0.646 nan 8.380 nan 0.000 0.507 252 Y N 1.431 121.483 120.300 -0.412 0.000 2.207 252 Y HA -0.115 4.436 4.550 0.000 0.000 0.287 252 Y C 1.766 177.625 175.900 -0.068 0.000 1.156 252 Y CA 0.988 58.994 58.100 -0.157 0.000 1.182 252 Y CB -1.083 37.437 38.460 0.100 0.000 0.979 252 Y HN 0.461 nan 8.280 nan 0.000 0.521 253 c N 1.077 119.171 118.600 -0.845 0.000 2.411 253 c HA -0.168 4.402 4.570 0.000 0.000 0.279 253 c C 1.868 175.639 174.090 -0.533 0.000 1.288 253 c CA 1.449 57.306 56.329 -0.785 0.000 1.764 253 c CB -0.954 41.105 42.510 -0.751 0.000 1.974 253 c HN 0.605 nan 8.230 nan 0.000 0.498 254 D N -0.126 120.065 120.400 -0.349 0.000 2.339 254 D HA 0.045 4.685 4.640 0.000 0.000 0.217 254 D C 0.245 176.491 176.300 -0.091 0.000 1.050 254 D CA 0.643 54.513 54.000 -0.217 0.000 0.856 254 D CB -0.348 40.320 40.800 -0.219 0.000 0.922 254 D HN 0.464 nan 8.370 nan 0.000 0.518 255 D N 1.255 121.642 120.400 -0.022 0.000 2.339 255 D HA 0.056 4.697 4.640 0.000 0.000 0.241 255 D C -1.541 174.834 176.300 0.125 0.000 1.183 255 D CA -2.008 52.026 54.000 0.057 0.000 0.859 255 D CB 1.747 42.615 40.800 0.114 0.000 1.067 255 D HN -0.039 nan 8.370 nan 0.000 0.484 256 P HA -0.075 nan 4.420 nan 0.000 0.233 256 P C 1.012 178.297 177.300 -0.025 0.000 1.167 256 P CA 0.735 63.859 63.100 0.041 0.000 0.770 256 P CB -0.048 31.670 31.700 0.031 0.000 0.837 257 T N -3.931 110.618 114.554 -0.008 0.000 3.113 257 T HA 0.085 4.436 4.350 0.000 0.000 0.256 257 T C 1.021 175.677 174.700 -0.074 0.000 1.131 257 T CA -0.048 62.037 62.100 -0.026 0.000 1.074 257 T CB -0.249 68.626 68.868 0.012 0.000 0.944 257 T HN -0.106 nan 8.240 nan 0.000 0.516 258 R N 2.422 122.836 120.500 -0.142 0.000 2.349 258 R HA 0.345 4.686 4.340 0.000 0.000 0.299 258 R C -0.838 175.191 176.300 -0.452 0.000 1.027 258 R CA -0.675 55.302 56.100 -0.204 0.000 0.958 258 R CB 0.850 31.119 30.300 -0.052 0.000 1.047 258 R HN 0.249 nan 8.270 nan 0.000 0.468 259 D N 1.989 122.246 120.400 -0.239 0.000 2.344 259 D HA 0.000 4.640 4.640 0.000 0.000 0.253 259 D C 0.618 176.842 176.300 -0.126 0.000 1.255 259 D CA 0.119 54.005 54.000 -0.190 0.000 0.894 259 D CB 0.410 41.163 40.800 -0.079 0.000 1.067 259 D HN 0.354 nan 8.370 nan 0.000 0.492 260 H N 1.866 120.950 119.070 0.023 0.000 2.551 260 H HA -0.024 4.532 4.556 0.000 0.000 0.266 260 H C 1.900 177.245 175.328 0.028 0.000 0.977 260 H CA 1.126 57.191 56.048 0.028 0.000 1.163 260 H CB -0.067 29.690 29.762 -0.007 0.000 1.381 260 H HN 0.501 nan 8.280 nan 0.000 0.581 261 T N -1.110 113.505 114.554 0.102 0.000 2.867 261 T HA -0.058 4.292 4.350 0.000 0.000 0.268 261 T C 2.042 176.779 174.700 0.062 0.000 1.057 261 T CA 0.488 62.629 62.100 0.067 0.000 1.136 261 T CB -0.518 68.371 68.868 0.036 0.000 0.874 261 T HN 0.207 nan 8.240 nan 0.000 0.466 262 L N 1.992 123.249 121.223 0.057 0.000 2.465 262 L HA 0.118 4.458 4.340 0.000 0.000 0.224 262 L C 1.233 178.151 176.870 0.080 0.000 1.145 262 L CA 0.972 55.841 54.840 0.049 0.000 0.834 262 L CB -0.491 41.581 42.059 0.022 0.000 0.944 262 L HN 0.536 nan 8.230 nan 0.000 0.451 263 T N -4.727 109.909 114.554 0.135 0.000 3.418 263 T HA 0.273 4.623 4.350 0.000 0.000 0.315 263 T C -2.004 172.792 174.700 0.160 0.000 1.447 263 T CA -1.377 60.839 62.100 0.193 0.000 1.641 263 T CB 0.889 69.972 68.868 0.359 0.000 0.904 263 T HN -0.159 nan 8.240 nan 0.000 0.640 264 P HA -0.101 nan 4.420 nan 0.000 0.226 264 P C 1.461 178.782 177.300 0.036 0.000 1.153 264 P CA 0.834 63.971 63.100 0.062 0.000 0.777 264 P CB 0.270 32.001 31.700 0.052 0.000 0.794 265 E N -0.439 119.795 120.200 0.056 0.000 2.409 265 E HA -0.093 4.257 4.350 0.000 0.000 0.198 265 E C 0.558 177.128 176.600 -0.050 0.000 1.024 265 E CA 0.222 56.619 56.400 -0.006 0.000 0.861 265 E CB -1.303 28.381 29.700 -0.028 0.000 0.788 265 E HN 0.150 nan 8.360 nan 0.000 0.521 266 c N 0.000 118.569 118.600 -0.052 0.000 2.653 266 c HA 0.000 4.570 4.570 0.000 0.000 0.325 266 c CA 0.000 56.228 56.329 -0.169 0.000 1.963 266 c CB 0.000 42.329 42.510 -0.302 0.000 2.134 266 c HN 0.000 nan 8.230 nan 0.000 0.568