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 3gut_1_E DATA FIRST_RESID 19 DATA SEQUENCE AYVEIIEQPK QRGMRFRYKC EGRSAGSIPG ERSTDTTKTH PTIKINGYTG DATA SEQUENCE PGTVRISLVT KDPPHRPHPH ELVGKDCRDG YYEADLCPDR SIHSFQNLGI DATA SEQUENCE QCVKKRDLEQ AISQRIQTNN NPFHVPIEEQ RGDYDLNAVR LCFQVTVRDP DATA SEQUENCE AGRPLLLTPV LSHPIFDNRA PNTAELKICR VNRNSGSCLG GDEIFLLCDK DATA SEQUENCE VQKEDIEVYF TGPGWEARGS FSQADVHRQV AIVFRTPPYA DPSLQAPVRV DATA SEQUENCE SMQLRRPSDR ELSEPMEFQY LPD 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.674 177.584 0.149 0.000 1.274 19 A CA 0.000 52.103 52.037 0.109 0.000 0.836 19 A CB 0.000 19.054 19.000 0.091 0.000 0.831 20 Y N -0.175 120.142 120.300 0.027 0.000 2.790 20 Y HA 0.906 5.455 4.550 -0.000 0.000 0.323 20 Y C -0.742 175.164 175.900 0.011 0.000 1.230 20 Y CA -1.764 56.344 58.100 0.013 0.000 1.121 20 Y CB 0.946 39.415 38.460 0.015 0.000 1.328 20 Y HN 0.559 nan 8.280 nan 0.000 0.514 21 V N 1.154 121.172 119.914 0.173 0.000 2.656 21 V HA 0.537 4.657 4.120 -0.000 0.000 0.307 21 V C -1.095 175.068 176.094 0.115 0.000 1.051 21 V CA -0.883 61.446 62.300 0.049 0.000 0.893 21 V CB 1.460 33.301 31.823 0.029 0.000 0.999 21 V HN 0.868 nan 8.190 nan 0.000 0.426 22 E N 3.455 123.660 120.200 0.008 0.000 2.308 22 E HA 0.597 4.947 4.350 -0.000 0.000 0.275 22 E C -1.682 174.860 176.600 -0.096 0.000 0.890 22 E CA -1.023 55.388 56.400 0.017 0.000 0.754 22 E CB 2.154 31.919 29.700 0.109 0.000 1.207 22 E HN 0.402 nan 8.360 nan 0.000 0.426 23 I N 4.056 124.554 120.570 -0.120 0.000 2.372 23 I HA 0.063 4.233 4.170 -0.000 0.000 0.298 23 I C 1.180 177.240 176.117 -0.094 0.000 1.137 23 I CA 0.145 61.341 61.300 -0.173 0.000 1.314 23 I CB -0.264 37.634 38.000 -0.171 0.000 1.444 23 I HN 0.718 nan 8.210 nan 0.000 0.541 24 I N 2.665 123.180 120.570 -0.091 0.000 2.208 24 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 24 I C 1.020 177.120 176.117 -0.028 0.000 1.097 24 I CA 1.355 62.623 61.300 -0.053 0.000 1.363 24 I CB 0.023 37.986 38.000 -0.062 0.000 1.051 24 I HN 0.578 nan 8.210 nan 0.000 0.413 25 E N 0.801 120.984 120.200 -0.029 0.000 2.218 25 E HA 0.227 4.577 4.350 -0.000 0.000 0.263 25 E C -0.955 175.652 176.600 0.011 0.000 0.879 25 E CA -0.563 55.843 56.400 0.010 0.000 0.762 25 E CB 1.005 30.728 29.700 0.038 0.000 1.166 25 E HN -0.017 nan 8.360 nan 0.000 0.415 26 Q N 4.631 124.442 119.800 0.018 0.000 2.259 26 Q HA 0.379 4.719 4.340 -0.000 0.000 0.246 26 Q C -2.071 173.991 176.000 0.104 0.000 0.920 26 Q CA -2.035 53.742 55.803 -0.043 0.000 0.895 26 Q CB 1.268 29.883 28.738 -0.205 0.000 1.220 26 Q HN 0.522 nan 8.270 nan 0.000 0.439 27 P HA 0.045 nan 4.420 nan 0.000 0.271 27 P C -0.439 177.028 177.300 0.279 0.000 1.218 27 P CA -0.153 63.058 63.100 0.184 0.000 0.780 27 P CB 0.855 32.640 31.700 0.143 0.000 0.901 28 K N 2.382 122.889 120.400 0.177 0.000 2.448 28 K HA -0.053 4.267 4.320 -0.000 0.000 0.278 28 K C 1.415 178.088 176.600 0.121 0.000 1.009 28 K CA 0.244 56.613 56.287 0.138 0.000 0.995 28 K CB 0.355 32.913 32.500 0.096 0.000 0.917 28 K HN 0.386 nan 8.250 nan 0.000 0.481 29 Q N 2.751 122.580 119.800 0.048 0.000 2.089 29 Q HA -0.032 4.308 4.340 -0.000 0.000 0.195 29 Q C 0.169 176.265 176.000 0.160 0.000 0.963 29 Q CA 1.178 57.002 55.803 0.035 0.000 0.834 29 Q CB 0.288 29.007 28.738 -0.032 0.000 0.906 29 Q HN 0.478 nan 8.270 nan 0.000 0.452 30 R N -1.576 119.015 120.500 0.151 0.000 2.832 30 R HA 0.526 4.866 4.340 -0.000 0.000 0.271 30 R C 0.056 176.412 176.300 0.093 0.000 0.996 30 R CA 0.171 56.361 56.100 0.149 0.000 0.977 30 R CB 1.816 32.186 30.300 0.117 0.000 1.168 30 R HN 0.281 nan 8.270 nan 0.000 0.482 31 G N 0.750 109.597 108.800 0.077 0.000 3.031 31 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.198 31 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.198 31 G C -0.138 174.802 174.900 0.067 0.000 1.242 31 G CA -0.650 44.487 45.100 0.061 0.000 0.878 31 G HN 0.348 nan 8.290 nan 0.000 0.493 32 M N 2.911 122.568 119.600 0.094 0.000 2.113 32 M HA 0.382 4.862 4.480 -0.000 0.000 0.352 32 M C 0.401 176.785 176.300 0.140 0.000 1.170 32 M CA -0.378 54.992 55.300 0.117 0.000 1.053 32 M CB 1.179 33.863 32.600 0.139 0.000 1.601 32 M HN 0.473 nan 8.290 nan 0.000 0.459 33 R N 2.403 122.971 120.500 0.113 0.000 2.297 33 R HA 0.509 4.848 4.340 -0.000 0.000 0.308 33 R C -0.935 175.518 176.300 0.255 0.000 1.029 33 R CA -0.685 55.467 56.100 0.087 0.000 0.929 33 R CB 0.332 30.664 30.300 0.053 0.000 1.046 33 R HN 0.243 nan 8.270 nan 0.000 0.461 34 F N 2.377 122.365 119.950 0.063 0.000 2.607 34 F HA 0.096 4.623 4.527 -0.000 0.000 0.374 34 F C 1.014 176.832 175.800 0.031 0.000 1.104 34 F CA -0.344 57.658 58.000 0.005 0.000 1.296 34 F CB 0.042 39.005 39.000 -0.061 0.000 1.085 34 F HN 0.330 nan 8.300 nan 0.000 0.584 35 R N 2.814 123.433 120.500 0.198 0.000 2.460 35 R HA 0.298 4.638 4.340 -0.000 0.000 0.303 35 R C -0.890 175.492 176.300 0.136 0.000 0.968 35 R CA -1.009 55.210 56.100 0.198 0.000 0.889 35 R CB 0.654 31.035 30.300 0.135 0.000 1.123 35 R HN 0.396 nan 8.270 nan 0.000 0.455 36 Y N 1.609 121.918 120.300 0.015 0.000 2.457 36 Y HA -0.045 4.505 4.550 -0.000 0.000 0.341 36 Y C 2.002 177.892 175.900 -0.016 0.000 1.240 36 Y CA 0.148 58.244 58.100 -0.008 0.000 1.437 36 Y CB 0.519 38.981 38.460 0.002 0.000 1.328 36 Y HN 0.545 nan 8.280 nan 0.000 0.588 37 K N 0.872 121.324 120.400 0.087 0.000 2.074 37 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 37 K C 1.855 178.495 176.600 0.067 0.000 1.048 37 K CA 2.023 58.335 56.287 0.041 0.000 0.926 37 K CB -0.381 32.127 32.500 0.013 0.000 0.713 37 K HN 0.941 nan 8.250 nan 0.000 0.444 38 C N 0.795 120.158 119.300 0.105 0.000 2.419 38 C HA 0.030 4.490 4.460 -0.000 0.000 0.281 38 C C 0.709 175.733 174.990 0.057 0.000 1.336 38 C CA -0.295 58.765 59.018 0.070 0.000 1.770 38 C CB -1.120 26.657 27.740 0.063 0.000 1.929 38 C HN 0.301 nan 8.230 nan 0.000 0.509 39 E N 1.491 121.743 120.200 0.086 0.000 2.316 39 E HA 0.435 4.785 4.350 -0.000 0.000 0.275 39 E C 1.356 177.985 176.600 0.048 0.000 1.029 39 E CA 0.528 56.967 56.400 0.065 0.000 0.871 39 E CB 0.661 30.418 29.700 0.096 0.000 1.022 39 E HN 0.655 nan 8.360 nan 0.000 0.418 40 G N 2.952 111.772 108.800 0.033 0.000 2.546 40 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.346 40 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.346 40 G C 0.601 175.514 174.900 0.022 0.000 1.334 40 G CA 0.826 45.941 45.100 0.026 0.000 0.925 40 G HN 0.704 nan 8.290 nan 0.000 0.537 41 R N -1.235 119.275 120.500 0.017 0.000 2.225 41 R HA 0.374 4.714 4.340 -0.000 0.000 0.194 41 R C 0.440 176.746 176.300 0.009 0.000 0.949 41 R CA 1.073 57.179 56.100 0.010 0.000 1.088 41 R CB 0.334 30.638 30.300 0.007 0.000 1.106 41 R HN 0.509 nan 8.270 nan 0.000 0.566 42 S N -0.188 115.521 115.700 0.015 0.000 2.549 42 S HA 0.708 5.177 4.470 -0.000 0.000 0.280 42 S C -1.136 173.479 174.600 0.025 0.000 1.109 42 S CA -0.745 57.464 58.200 0.015 0.000 0.905 42 S CB 2.036 65.246 63.200 0.017 0.000 1.081 42 S HN 0.375 nan 8.310 nan 0.000 0.477 43 A N 1.442 124.277 122.820 0.026 0.000 2.256 43 A HA 0.885 5.205 4.320 -0.000 0.000 0.318 43 A C 0.836 178.444 177.584 0.040 0.000 1.103 43 A CA -0.255 51.805 52.037 0.038 0.000 0.860 43 A CB -0.127 18.899 19.000 0.042 0.000 1.182 43 A HN 0.961 nan 8.150 nan 0.000 0.501 44 G N 0.013 108.842 108.800 0.048 0.000 2.597 44 G HA2 0.403 4.362 3.960 -0.000 0.000 0.283 44 G HA3 0.403 4.362 3.960 -0.000 0.000 0.283 44 G C 0.263 175.193 174.900 0.050 0.000 1.319 44 G CA 0.530 45.660 45.100 0.049 0.000 1.054 44 G HN 1.628 nan 8.290 nan 0.000 0.583 45 S N -1.247 114.485 115.700 0.054 0.000 2.500 45 S HA 0.529 4.999 4.470 -0.000 0.000 0.301 45 S C -0.010 174.628 174.600 0.063 0.000 1.092 45 S CA -0.798 57.436 58.200 0.056 0.000 1.030 45 S CB 1.603 64.841 63.200 0.064 0.000 1.031 45 S HN 0.530 nan 8.310 nan 0.000 0.483 46 I N 4.519 125.125 120.570 0.060 0.000 2.906 46 I HA 0.025 4.194 4.170 -0.000 0.000 0.301 46 I C -1.474 174.692 176.117 0.081 0.000 1.221 46 I CA -0.624 60.718 61.300 0.071 0.000 1.435 46 I CB 0.093 38.130 38.000 0.060 0.000 1.345 46 I HN 0.546 nan 8.210 nan 0.000 0.558 47 P HA 0.233 nan 4.420 nan 0.000 0.279 47 P C -0.260 177.088 177.300 0.081 0.000 1.276 47 P CA -0.372 62.768 63.100 0.067 0.000 0.801 47 P CB 0.935 32.669 31.700 0.057 0.000 1.127 48 G N -0.674 108.165 108.800 0.065 0.000 2.437 48 G HA2 0.145 4.105 3.960 -0.000 0.000 0.319 48 G HA3 0.145 4.105 3.960 -0.000 0.000 0.319 48 G C 0.689 175.634 174.900 0.076 0.000 1.158 48 G CA -0.392 44.756 45.100 0.080 0.000 0.899 48 G HN 0.615 nan 8.290 nan 0.000 0.502 49 E N 0.025 120.285 120.200 0.100 0.000 2.058 49 E HA -0.179 4.170 4.350 -0.000 0.000 0.194 49 E C 2.397 179.035 176.600 0.063 0.000 0.997 49 E CA 0.977 57.437 56.400 0.099 0.000 0.801 49 E CB 0.036 29.823 29.700 0.145 0.000 0.746 49 E HN 0.405 nan 8.360 nan 0.000 0.450 50 R N 0.794 121.325 120.500 0.050 0.000 2.083 50 R HA -0.023 4.317 4.340 -0.000 0.000 0.237 50 R C 1.560 177.870 176.300 0.017 0.000 1.137 50 R CA 0.498 56.616 56.100 0.030 0.000 0.951 50 R CB -1.250 29.061 30.300 0.019 0.000 0.851 50 R HN 0.045 nan 8.270 nan 0.000 0.434 51 S N 0.367 116.071 115.700 0.008 0.000 2.558 51 S HA -0.052 4.418 4.470 -0.000 0.000 0.297 51 S C 0.063 174.667 174.600 0.006 0.000 1.283 51 S CA 0.601 58.798 58.200 -0.004 0.000 1.044 51 S CB 0.357 63.553 63.200 -0.008 0.000 0.789 51 S HN 0.413 nan 8.310 nan 0.000 0.500 52 T N 2.360 116.915 114.554 0.001 0.000 2.649 52 T HA 0.174 4.524 4.350 -0.000 0.000 0.305 52 T C 0.760 175.462 174.700 0.002 0.000 1.409 52 T CA -0.599 61.504 62.100 0.006 0.000 1.021 52 T CB 0.073 68.946 68.868 0.007 0.000 1.726 52 T HN 0.542 nan 8.240 nan 0.000 0.475 53 D N 0.934 121.337 120.400 0.005 0.000 2.127 53 D HA -0.136 4.504 4.640 -0.000 0.000 0.190 53 D C 1.587 177.887 176.300 0.000 0.000 1.000 53 D CA 2.134 56.137 54.000 0.004 0.000 0.839 53 D CB -0.297 40.507 40.800 0.006 0.000 0.955 53 D HN 0.529 nan 8.370 nan 0.000 0.446 54 T N -0.428 114.126 114.554 -0.000 0.000 3.129 54 T HA 0.103 4.453 4.350 -0.000 0.000 0.251 54 T C 0.270 174.965 174.700 -0.008 0.000 1.117 54 T CA 0.304 62.403 62.100 -0.003 0.000 1.034 54 T CB 0.392 69.260 68.868 0.000 0.000 0.968 54 T HN 0.062 nan 8.240 nan 0.000 0.526 55 T N 1.695 116.241 114.554 -0.013 0.000 2.883 55 T HA 0.447 4.797 4.350 -0.000 0.000 0.301 55 T C -0.995 173.678 174.700 -0.045 0.000 1.158 55 T CA -1.247 60.839 62.100 -0.025 0.000 1.007 55 T CB 2.180 71.036 68.868 -0.020 0.000 1.186 55 T HN 0.188 nan 8.240 nan 0.000 0.499 56 K N 0.247 120.605 120.400 -0.071 0.000 2.276 56 K HA 0.640 4.959 4.320 -0.000 0.000 0.283 56 K C -0.341 176.148 176.600 -0.184 0.000 1.044 56 K CA -0.335 55.870 56.287 -0.137 0.000 0.944 56 K CB 1.184 33.591 32.500 -0.156 0.000 1.012 56 K HN 0.468 nan 8.250 nan 0.000 0.472 57 T N 2.672 117.086 114.554 -0.234 0.000 2.861 57 T HA 0.301 4.651 4.350 -0.000 0.000 0.287 57 T C -1.620 172.935 174.700 -0.242 0.000 1.003 57 T CA -0.772 61.219 62.100 -0.181 0.000 0.977 57 T CB 0.481 69.316 68.868 -0.055 0.000 0.996 57 T HN 0.648 nan 8.240 nan 0.000 0.448 58 H N 5.252 124.331 119.070 0.015 0.000 2.727 58 H HA 0.348 4.904 4.556 -0.000 0.000 0.330 58 H C -2.440 172.901 175.328 0.022 0.000 0.986 58 H CA -2.146 53.908 56.048 0.009 0.000 1.251 58 H CB 2.050 31.796 29.762 -0.026 0.000 1.493 58 H HN 0.411 nan 8.280 nan 0.000 0.515 59 P HA 0.053 nan 4.420 nan 0.000 0.252 59 P C -0.068 177.333 177.300 0.168 0.000 1.727 59 P CA -0.207 62.999 63.100 0.177 0.000 1.134 59 P CB -0.192 31.634 31.700 0.210 0.000 1.876 60 T N 3.510 118.090 114.554 0.044 0.000 2.824 60 T HA 0.614 4.964 4.350 -0.000 0.000 0.277 60 T C 0.754 175.366 174.700 -0.148 0.000 0.975 60 T CA -0.314 61.731 62.100 -0.090 0.000 0.966 60 T CB 0.611 69.410 68.868 -0.115 0.000 1.054 60 T HN 0.302 nan 8.240 nan 0.000 0.533 61 I N -1.730 118.719 120.570 -0.203 0.000 2.994 61 I HA 0.760 4.930 4.170 -0.000 0.000 0.306 61 I C -1.153 174.885 176.117 -0.131 0.000 1.195 61 I CA -1.236 59.915 61.300 -0.249 0.000 1.001 61 I CB 2.461 40.210 38.000 -0.417 0.000 1.244 61 I HN 0.395 nan 8.210 nan 0.000 0.437 62 K N 4.608 124.936 120.400 -0.120 0.000 2.397 62 K HA 0.616 4.936 4.320 -0.000 0.000 0.253 62 K C -1.636 174.900 176.600 -0.106 0.000 0.932 62 K CA -0.672 55.552 56.287 -0.106 0.000 0.795 62 K CB 2.054 34.484 32.500 -0.116 0.000 1.159 62 K HN 0.755 nan 8.250 nan 0.000 0.424 63 I N 3.679 124.208 120.570 -0.070 0.000 2.304 63 I HA 0.180 4.350 4.170 -0.000 0.000 0.291 63 I C -0.668 175.341 176.117 -0.179 0.000 1.018 63 I CA -0.868 60.384 61.300 -0.081 0.000 1.260 63 I CB 1.084 39.130 38.000 0.077 0.000 1.390 63 I HN 0.530 nan 8.210 nan 0.000 0.475 64 N N 4.741 123.192 118.700 -0.416 0.000 2.422 64 N HA 0.510 5.250 4.740 -0.000 0.000 0.266 64 N C 0.601 175.963 175.510 -0.248 0.000 1.007 64 N CA -0.085 52.696 53.050 -0.447 0.000 0.941 64 N CB 1.555 39.496 38.487 -0.909 0.000 1.115 64 N HN 0.894 nan 8.380 nan 0.000 0.492 65 G N 1.345 110.097 108.800 -0.081 0.000 2.203 65 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.231 65 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.231 65 G C -0.924 174.053 174.900 0.129 0.000 1.058 65 G CA -0.223 44.890 45.100 0.021 0.000 0.781 65 G HN 0.679 nan 8.290 nan 0.000 0.496 66 Y N -0.822 119.447 120.300 -0.051 0.000 2.211 66 Y HA 0.426 4.976 4.550 -0.000 0.000 0.317 66 Y C -0.911 174.979 175.900 -0.017 0.000 1.366 66 Y CA -0.109 57.976 58.100 -0.024 0.000 1.379 66 Y CB 0.811 39.263 38.460 -0.012 0.000 1.287 66 Y HN 0.336 nan 8.280 nan 0.000 0.412 67 T N 4.608 118.985 114.554 -0.296 0.000 2.965 67 T HA 0.788 5.138 4.350 -0.000 0.000 0.306 67 T C -0.226 174.299 174.700 -0.293 0.000 0.991 67 T CA -0.045 61.978 62.100 -0.129 0.000 1.001 67 T CB 1.063 69.864 68.868 -0.112 0.000 0.984 67 T HN 1.218 nan 8.240 nan 0.000 0.446 68 G N 4.215 112.995 108.800 -0.033 0.000 2.333 68 G HA2 0.406 4.366 3.960 -0.000 0.000 0.288 68 G HA3 0.406 4.366 3.960 -0.000 0.000 0.288 68 G C -3.293 171.774 174.900 0.279 0.000 1.286 68 G CA -0.936 44.163 45.100 -0.002 0.000 0.865 68 G HN 0.418 nan 8.290 nan 0.000 0.506 69 P HA 0.410 nan 4.420 nan 0.000 0.261 69 P C 0.420 177.847 177.300 0.210 0.000 1.173 69 P CA 1.588 64.800 63.100 0.187 0.000 0.760 69 P CB 0.841 32.622 31.700 0.136 0.000 0.783 70 G N 1.131 109.991 108.800 0.100 0.000 2.466 70 G HA2 0.581 4.541 3.960 -0.000 0.000 0.291 70 G HA3 0.581 4.541 3.960 -0.000 0.000 0.291 70 G C -1.428 173.467 174.900 -0.009 0.000 1.460 70 G CA -0.565 44.540 45.100 0.008 0.000 0.791 70 G HN 0.527 nan 8.290 nan 0.000 0.505 71 T N -2.545 111.986 114.554 -0.037 0.000 2.907 71 T HA 0.784 5.134 4.350 -0.000 0.000 0.292 71 T C -1.200 173.486 174.700 -0.024 0.000 1.043 71 T CA -0.989 61.096 62.100 -0.025 0.000 1.003 71 T CB 2.059 70.910 68.868 -0.029 0.000 1.084 71 T HN 1.481 nan 8.240 nan 0.000 0.483 72 V N 1.612 121.537 119.914 0.019 0.000 2.656 72 V HA 0.785 4.905 4.120 -0.000 0.000 0.307 72 V C -0.857 175.272 176.094 0.059 0.000 1.051 72 V CA -1.042 61.297 62.300 0.064 0.000 0.893 72 V CB 1.801 33.734 31.823 0.184 0.000 0.999 72 V HN 1.090 nan 8.190 nan 0.000 0.426 73 R N 7.046 127.541 120.500 -0.009 0.000 2.451 73 R HA 0.554 4.893 4.340 -0.000 0.000 0.307 73 R C -1.558 174.668 176.300 -0.124 0.000 0.965 73 R CA -0.712 55.345 56.100 -0.070 0.000 0.865 73 R CB 1.285 31.455 30.300 -0.217 0.000 1.174 73 R HN 0.628 nan 8.270 nan 0.000 0.455 74 I N 3.185 123.694 120.570 -0.101 0.000 2.315 74 I HA 0.247 4.416 4.170 -0.000 0.000 0.291 74 I C 0.352 176.335 176.117 -0.223 0.000 1.006 74 I CA -0.140 60.940 61.300 -0.366 0.000 1.265 74 I CB 0.927 38.554 38.000 -0.621 0.000 1.387 74 I HN 0.578 nan 8.210 nan 0.000 0.475 75 S N 6.273 121.810 115.700 -0.271 0.000 2.638 75 S HA 0.736 5.206 4.470 -0.000 0.000 0.302 75 S C -0.962 173.544 174.600 -0.156 0.000 1.096 75 S CA -0.555 57.550 58.200 -0.157 0.000 0.953 75 S CB 1.616 64.715 63.200 -0.168 0.000 1.107 75 S HN 0.360 nan 8.310 nan 0.000 0.503 76 L N 3.383 124.565 121.223 -0.068 0.000 2.265 76 L HA 0.572 4.912 4.340 -0.000 0.000 0.289 76 L C -0.545 176.350 176.870 0.041 0.000 1.033 76 L CA -0.275 54.536 54.840 -0.048 0.000 0.814 76 L CB 1.068 43.121 42.059 -0.010 0.000 1.203 76 L HN 0.563 nan 8.230 nan 0.000 0.423 77 V N 0.463 120.387 119.914 0.016 0.000 2.769 77 V HA 0.786 4.906 4.120 -0.000 0.000 0.312 77 V C 0.405 176.570 176.094 0.117 0.000 1.061 77 V CA -0.727 61.643 62.300 0.116 0.000 0.931 77 V CB 1.370 33.264 31.823 0.118 0.000 1.010 77 V HN 0.799 nan 8.190 nan 0.000 0.433 78 T N 0.156 114.874 114.554 0.275 0.000 2.716 78 T HA 0.100 4.450 4.350 -0.000 0.000 0.335 78 T C 0.876 175.699 174.700 0.205 0.000 1.081 78 T CA 0.759 63.027 62.100 0.279 0.000 1.073 78 T CB 0.644 69.669 68.868 0.262 0.000 0.993 78 T HN 1.036 nan 8.240 nan 0.000 0.547 79 K N 0.501 120.983 120.400 0.136 0.000 1.975 79 K HA -0.071 4.249 4.320 -0.000 0.000 0.210 79 K C 0.185 176.891 176.600 0.177 0.000 1.041 79 K CA 1.010 57.370 56.287 0.122 0.000 0.942 79 K CB -0.274 32.290 32.500 0.106 0.000 0.729 79 K HN 0.696 nan 8.250 nan 0.000 0.439 80 D N 0.710 121.155 120.400 0.074 0.000 2.357 80 D HA 0.055 4.694 4.640 -0.000 0.000 0.242 80 D C -1.668 174.468 176.300 -0.274 0.000 1.153 80 D CA -1.669 52.314 54.000 -0.029 0.000 0.918 80 D CB 0.430 41.207 40.800 -0.038 0.000 1.181 80 D HN -0.015 nan 8.370 nan 0.000 0.435 81 P HA -0.224 nan 4.420 nan 0.000 0.223 81 P C -1.884 174.957 177.300 -0.765 0.000 0.913 81 P CA 2.110 64.869 63.100 -0.568 0.000 1.058 81 P CB -1.069 30.472 31.700 -0.265 0.000 0.714 82 P HA -0.037 nan 4.420 nan 0.000 0.238 82 P C -0.557 176.593 177.300 -0.252 0.000 1.679 82 P CA 0.441 63.368 63.100 -0.288 0.000 1.080 82 P CB -1.210 30.386 31.700 -0.174 0.000 1.961 83 H N 2.315 121.298 119.070 -0.146 0.000 4.802 83 H HA -0.005 4.551 4.556 -0.000 0.000 0.176 83 H C 0.782 176.152 175.328 0.070 0.000 1.170 83 H CA 0.486 56.485 56.048 -0.082 0.000 1.431 83 H CB -0.727 28.871 29.762 -0.274 0.000 1.667 83 H HN 0.275 nan 8.280 nan 0.000 0.880 84 R N 2.445 123.035 120.500 0.149 0.000 2.594 84 R HA 0.118 4.458 4.340 -0.000 0.000 0.272 84 R C -2.058 174.401 176.300 0.266 0.000 1.074 84 R CA -1.563 54.646 56.100 0.183 0.000 1.105 84 R CB -0.035 30.346 30.300 0.135 0.000 1.008 84 R HN 0.287 nan 8.270 nan 0.000 0.472 85 P HA -0.119 nan 4.420 nan 0.000 0.266 85 P C -0.816 176.602 177.300 0.197 0.000 1.195 85 P CA 0.445 63.649 63.100 0.174 0.000 0.768 85 P CB 0.600 32.355 31.700 0.092 0.000 0.838 86 H N 3.924 123.028 119.070 0.056 0.000 2.610 86 H HA 0.108 4.664 4.556 -0.000 0.000 0.336 86 H C -1.427 173.825 175.328 -0.127 0.000 1.087 86 H CA -1.507 54.526 56.048 -0.024 0.000 1.405 86 H CB 1.065 30.808 29.762 -0.031 0.000 1.460 86 H HN 0.245 nan 8.280 nan 0.000 0.538 87 P HA -0.120 nan 4.420 nan 0.000 0.218 87 P C -0.015 177.244 177.300 -0.068 0.000 1.149 87 P CA 1.032 63.901 63.100 -0.385 0.000 0.817 87 P CB 0.129 31.499 31.700 -0.550 0.000 0.785 88 H N -0.089 118.920 119.070 -0.101 0.000 2.822 88 H HA 0.153 4.709 4.556 -0.000 0.000 0.373 88 H C 0.846 176.143 175.328 -0.051 0.000 1.223 88 H CA 0.172 56.217 56.048 -0.005 0.000 1.436 88 H CB -0.020 29.818 29.762 0.127 0.000 1.439 88 H HN 0.149 nan 8.280 nan 0.000 0.618 89 E N 0.179 120.372 120.200 -0.011 0.000 2.299 89 E HA 0.392 4.742 4.350 -0.000 0.000 0.260 89 E C -0.843 175.702 176.600 -0.091 0.000 0.944 89 E CA -1.095 55.273 56.400 -0.054 0.000 0.815 89 E CB 2.120 31.771 29.700 -0.082 0.000 1.252 89 E HN 0.061 nan 8.360 nan 0.000 0.418 90 L N 2.069 123.248 121.223 -0.072 0.000 2.345 90 L HA 0.303 4.643 4.340 -0.000 0.000 0.274 90 L C -1.029 175.810 176.870 -0.053 0.000 0.999 90 L CA -0.736 54.061 54.840 -0.072 0.000 0.849 90 L CB 1.274 43.303 42.059 -0.049 0.000 1.220 90 L HN 0.371 nan 8.230 nan 0.000 0.422 91 V N 2.316 122.199 119.914 -0.053 0.000 2.715 91 V HA 1.134 5.254 4.120 -0.000 0.000 0.310 91 V C 0.153 176.247 176.094 -0.001 0.000 1.054 91 V CA 0.264 62.542 62.300 -0.037 0.000 0.928 91 V CB 1.126 32.920 31.823 -0.048 0.000 1.007 91 V HN 1.095 nan 8.190 nan 0.000 0.437 92 G N 2.307 111.114 108.800 0.012 0.000 2.302 92 G HA2 0.175 4.135 3.960 -0.000 0.000 0.276 92 G HA3 0.175 4.135 3.960 -0.000 0.000 0.276 92 G C -0.840 174.096 174.900 0.060 0.000 1.316 92 G CA -0.470 44.654 45.100 0.041 0.000 0.988 92 G HN 1.280 nan 8.290 nan 0.000 0.479 93 K N 1.298 121.757 120.400 0.097 0.000 2.484 93 K HA 0.356 4.676 4.320 -0.000 0.000 0.280 93 K C 0.668 177.331 176.600 0.105 0.000 1.013 93 K CA 1.497 57.846 56.287 0.103 0.000 1.029 93 K CB -0.131 32.452 32.500 0.139 0.000 0.902 93 K HN 0.657 nan 8.250 nan 0.000 0.481 94 D N 1.300 121.676 120.400 -0.042 0.000 3.012 94 D HA -0.213 4.427 4.640 -0.000 0.000 0.222 94 D C -0.490 175.611 176.300 -0.332 0.000 1.167 94 D CA 0.936 54.788 54.000 -0.245 0.000 0.854 94 D CB -1.606 38.908 40.800 -0.478 0.000 1.107 94 D HN 0.461 nan 8.370 nan 0.000 0.421 95 C N -0.133 119.072 119.300 -0.158 0.000 2.531 95 C HA 0.938 5.398 4.460 -0.000 0.000 0.369 95 C C 0.678 175.532 174.990 -0.225 0.000 1.258 95 C CA -0.561 58.362 59.018 -0.159 0.000 1.876 95 C CB 1.793 29.507 27.740 -0.043 0.000 2.256 95 C HN 0.502 nan 8.230 nan 0.000 0.510 96 R N -0.842 119.444 120.500 -0.356 0.000 3.033 96 R HA 0.371 4.711 4.340 -0.000 0.000 0.284 96 R C -1.303 174.618 176.300 -0.632 0.000 0.997 96 R CA -0.668 55.191 56.100 -0.401 0.000 0.851 96 R CB -0.376 29.703 30.300 -0.368 0.000 1.297 96 R HN 0.546 nan 8.270 nan 0.000 0.518 97 D N 0.034 120.176 120.400 -0.430 0.000 2.845 97 D HA -0.156 4.484 4.640 -0.000 0.000 0.229 97 D C 0.942 177.082 176.300 -0.266 0.000 1.170 97 D CA 2.710 56.497 54.000 -0.355 0.000 0.717 97 D CB -1.054 39.502 40.800 -0.407 0.000 1.073 97 D HN 1.248 nan 8.370 nan 0.000 0.424 98 G N -1.089 107.576 108.800 -0.226 0.000 2.160 98 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 98 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 98 G C -0.101 174.808 174.900 0.016 0.000 1.022 98 G CA 0.455 45.502 45.100 -0.089 0.000 0.741 98 G HN 0.992 nan 8.290 nan 0.000 0.508 99 Y N -2.905 117.356 120.300 -0.066 0.000 2.581 99 Y HA 0.730 5.280 4.550 -0.000 0.000 0.337 99 Y C -0.749 175.116 175.900 -0.058 0.000 1.108 99 Y CA -3.489 54.569 58.100 -0.070 0.000 1.033 99 Y CB 0.619 39.029 38.460 -0.083 0.000 1.318 99 Y HN 0.474 nan 8.280 nan 0.000 0.459 100 Y N 2.009 122.370 120.300 0.102 0.000 2.334 100 Y HA 0.684 5.234 4.550 -0.000 0.000 0.328 100 Y C -0.585 175.349 175.900 0.057 0.000 1.130 100 Y CA -0.560 57.542 58.100 0.004 0.000 1.163 100 Y CB 1.373 39.741 38.460 -0.153 0.000 1.207 100 Y HN 0.910 nan 8.280 nan 0.000 0.471 101 E N 4.034 123.867 120.200 -0.611 0.000 2.381 101 E HA 0.652 5.002 4.350 -0.000 0.000 0.286 101 E C -1.954 174.388 176.600 -0.432 0.000 0.960 101 E CA -0.464 55.749 56.400 -0.311 0.000 0.793 101 E CB 1.349 31.040 29.700 -0.014 0.000 1.225 101 E HN 0.936 nan 8.360 nan 0.000 0.420 102 A N 3.162 125.861 122.820 -0.201 0.000 2.806 102 A HA 0.552 4.872 4.320 -0.000 0.000 0.310 102 A C -1.811 175.773 177.584 0.000 0.000 1.169 102 A CA -0.775 51.199 52.037 -0.105 0.000 0.621 102 A CB 1.099 20.050 19.000 -0.082 0.000 1.412 102 A HN 0.517 nan 8.150 nan 0.000 0.576 103 D N 1.164 121.579 120.400 0.026 0.000 2.256 103 D HA 0.513 5.153 4.640 -0.000 0.000 0.240 103 D C -0.359 175.967 176.300 0.043 0.000 1.062 103 D CA -0.271 53.747 54.000 0.029 0.000 0.832 103 D CB 1.403 42.218 40.800 0.025 0.000 1.135 103 D HN 0.246 nan 8.370 nan 0.000 0.484 104 L N 1.037 122.262 121.223 0.005 0.000 2.503 104 L HA -0.049 4.291 4.340 -0.000 0.000 0.287 104 L C 0.740 177.657 176.870 0.079 0.000 1.252 104 L CA -0.259 54.548 54.840 -0.056 0.000 0.835 104 L CB 0.130 42.129 42.059 -0.101 0.000 1.099 104 L HN 0.545 nan 8.230 nan 0.000 0.516 105 C N 5.755 125.166 119.300 0.185 0.000 2.482 105 C HA 0.280 4.740 4.460 -0.000 0.000 0.378 105 C C -0.495 174.594 174.990 0.165 0.000 1.284 105 C CA -1.291 57.823 59.018 0.159 0.000 1.826 105 C CB 0.128 27.959 27.740 0.152 0.000 2.473 105 C HN 0.731 nan 8.230 nan 0.000 0.562 106 P HA -0.098 nan 4.420 nan 0.000 0.221 106 P C 0.360 177.689 177.300 0.048 0.000 1.150 106 P CA 1.574 64.728 63.100 0.091 0.000 0.800 106 P CB -0.008 31.729 31.700 0.061 0.000 0.787 107 D N -1.389 119.027 120.400 0.028 0.000 2.587 107 D HA 0.158 4.798 4.640 -0.000 0.000 0.233 107 D C 0.513 176.798 176.300 -0.025 0.000 1.213 107 D CA -0.432 53.563 54.000 -0.008 0.000 0.827 107 D CB -0.022 40.770 40.800 -0.013 0.000 1.006 107 D HN 0.059 nan 8.370 nan 0.000 0.490 108 R N -0.977 119.512 120.500 -0.020 0.000 2.707 108 R HA 0.439 4.779 4.340 -0.000 0.000 0.272 108 R C -0.721 175.488 176.300 -0.151 0.000 1.011 108 R CA -0.512 55.527 56.100 -0.102 0.000 0.893 108 R CB 1.787 32.003 30.300 -0.140 0.000 1.233 108 R HN -0.062 nan 8.270 nan 0.000 0.464 109 S N 2.272 117.828 115.700 -0.240 0.000 2.603 109 S HA 0.419 4.889 4.470 -0.000 0.000 0.232 109 S C -0.090 174.256 174.600 -0.424 0.000 1.016 109 S CA -0.317 57.746 58.200 -0.228 0.000 0.976 109 S CB 0.359 63.489 63.200 -0.117 0.000 0.921 109 S HN 0.428 nan 8.310 nan 0.000 0.516 110 I N 2.670 122.890 120.570 -0.584 0.000 2.410 110 I HA 0.381 4.551 4.170 -0.000 0.000 0.286 110 I C -1.371 174.344 176.117 -0.670 0.000 1.009 110 I CA -0.718 60.278 61.300 -0.506 0.000 1.111 110 I CB 1.426 39.262 38.000 -0.274 0.000 1.262 110 I HN 0.258 nan 8.210 nan 0.000 0.443 111 H N 3.240 122.164 119.070 -0.244 0.000 2.727 111 H HA 0.413 4.969 4.556 -0.000 0.000 0.330 111 H C -0.408 174.508 175.328 -0.686 0.000 0.986 111 H CA -0.766 55.040 56.048 -0.404 0.000 1.251 111 H CB 1.483 31.026 29.762 -0.365 0.000 1.493 111 H HN 0.480 nan 8.280 nan 0.000 0.515 112 S N 2.096 117.454 115.700 -0.571 0.000 2.565 112 S HA 0.628 5.098 4.470 -0.000 0.000 0.290 112 S C -0.828 173.331 174.600 -0.736 0.000 1.150 112 S CA -0.901 56.934 58.200 -0.608 0.000 1.058 112 S CB 0.803 63.694 63.200 -0.516 0.000 1.032 112 S HN 0.366 nan 8.310 nan 0.000 0.510 113 F N 1.669 121.580 119.950 -0.066 0.000 2.366 113 F HA 0.388 4.915 4.527 -0.000 0.000 0.366 113 F C 1.147 176.927 175.800 -0.034 0.000 1.096 113 F CA -0.767 57.164 58.000 -0.115 0.000 1.060 113 F CB 1.575 40.433 39.000 -0.237 0.000 1.282 113 F HN 0.731 nan 8.300 nan 0.000 0.450 114 Q N 0.494 120.368 119.800 0.123 0.000 2.204 114 Q HA 0.267 4.607 4.340 -0.000 0.000 0.209 114 Q C -0.389 175.686 176.000 0.124 0.000 0.861 114 Q CA 0.085 55.983 55.803 0.159 0.000 0.971 114 Q CB 0.050 28.912 28.738 0.207 0.000 1.095 114 Q HN 0.703 nan 8.270 nan 0.000 0.486 115 N N 0.917 119.683 118.700 0.111 0.000 2.588 115 N HA 0.291 5.031 4.740 -0.000 0.000 0.298 115 N C -1.350 174.206 175.510 0.077 0.000 1.718 115 N CA -0.081 53.028 53.050 0.098 0.000 0.888 115 N CB 0.870 39.430 38.487 0.121 0.000 1.389 115 N HN 0.090 nan 8.380 nan 0.000 0.491 116 L N 0.960 122.209 121.223 0.043 0.000 2.272 116 L HA 0.636 4.976 4.340 -0.000 0.000 0.289 116 L C 0.611 177.480 176.870 -0.002 0.000 1.032 116 L CA -0.659 54.178 54.840 -0.005 0.000 0.810 116 L CB 1.576 43.591 42.059 -0.074 0.000 1.205 116 L HN 0.064 nan 8.230 nan 0.000 0.422 117 G N 3.161 111.951 108.800 -0.016 0.000 2.537 117 G HA2 0.774 4.734 3.960 -0.000 0.000 0.308 117 G HA3 0.774 4.734 3.960 -0.000 0.000 0.308 117 G C -1.287 173.563 174.900 -0.084 0.000 1.237 117 G CA -0.507 44.579 45.100 -0.023 0.000 0.968 117 G HN 0.303 nan 8.290 nan 0.000 0.481 118 I N -0.170 120.329 120.570 -0.118 0.000 2.465 118 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 118 I C -0.041 175.937 176.117 -0.231 0.000 1.014 118 I CA -0.494 60.644 61.300 -0.270 0.000 1.093 118 I CB 2.297 39.933 38.000 -0.607 0.000 1.267 118 I HN 0.371 nan 8.210 nan 0.000 0.431 119 Q N 5.504 125.144 119.800 -0.267 0.000 2.401 119 Q HA 0.428 4.768 4.340 -0.000 0.000 0.260 119 Q C -0.784 174.938 176.000 -0.463 0.000 1.034 119 Q CA -0.670 54.980 55.803 -0.255 0.000 0.737 119 Q CB 1.362 30.005 28.738 -0.159 0.000 1.227 119 Q HN 0.966 nan 8.270 nan 0.000 0.488 120 C N 1.087 119.962 119.300 -0.708 0.000 2.649 120 C HA 0.684 5.144 4.460 -0.000 0.000 0.377 120 C C 0.987 175.543 174.990 -0.724 0.000 1.321 120 C CA -0.880 57.296 59.018 -1.403 0.000 2.368 120 C CB -0.576 26.502 27.740 -1.105 0.000 2.597 120 C HN 0.574 nan 8.230 nan 0.000 0.678 121 V N -0.945 118.739 119.914 -0.383 0.000 3.093 121 V HA 0.631 4.751 4.120 -0.000 0.000 0.320 121 V C -0.336 175.714 176.094 -0.074 0.000 1.093 121 V CA -0.982 61.237 62.300 -0.136 0.000 1.016 121 V CB 0.786 32.602 31.823 -0.012 0.000 1.096 121 V HN 0.931 nan 8.190 nan 0.000 0.452 122 K N 0.399 120.797 120.400 -0.004 0.000 2.143 122 K HA 0.368 4.688 4.320 -0.000 0.000 0.272 122 K C 0.358 176.998 176.600 0.066 0.000 1.001 122 K CA -0.700 55.634 56.287 0.079 0.000 0.915 122 K CB 1.226 33.794 32.500 0.112 0.000 1.047 122 K HN 0.653 nan 8.250 nan 0.000 0.458 123 K N 2.232 122.685 120.400 0.089 0.000 2.520 123 K HA -0.173 4.147 4.320 -0.000 0.000 0.197 123 K C 1.699 178.327 176.600 0.046 0.000 1.044 123 K CA 1.379 57.706 56.287 0.067 0.000 0.938 123 K CB -0.080 32.467 32.500 0.077 0.000 0.767 123 K HN 0.517 nan 8.250 nan 0.000 0.481 124 R N -0.434 120.094 120.500 0.047 0.000 2.105 124 R HA 0.023 4.363 4.340 -0.000 0.000 0.214 124 R C 0.041 176.352 176.300 0.018 0.000 1.091 124 R CA 1.099 57.219 56.100 0.033 0.000 1.007 124 R CB 0.269 30.592 30.300 0.039 0.000 0.912 124 R HN 0.051 nan 8.270 nan 0.000 0.450 125 D N 1.830 122.238 120.400 0.015 0.000 3.072 125 D HA 0.010 4.649 4.640 -0.000 0.000 0.250 125 D C 0.775 177.061 176.300 -0.023 0.000 1.304 125 D CA -0.025 53.973 54.000 -0.003 0.000 0.861 125 D CB 1.051 41.849 40.800 -0.003 0.000 1.062 125 D HN 0.192 nan 8.370 nan 0.000 0.481 126 L N 0.714 121.921 121.223 -0.026 0.000 2.130 126 L HA -0.031 4.309 4.340 -0.000 0.000 0.200 126 L C 1.932 178.750 176.870 -0.087 0.000 1.075 126 L CA 1.408 56.209 54.840 -0.065 0.000 0.768 126 L CB -0.123 41.910 42.059 -0.043 0.000 0.933 126 L HN 0.010 nan 8.230 nan 0.000 0.451 127 E N -0.211 119.962 120.200 -0.045 0.000 2.085 127 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 127 E C 1.892 178.467 176.600 -0.041 0.000 0.994 127 E CA 1.148 57.526 56.400 -0.035 0.000 0.801 127 E CB -0.281 29.413 29.700 -0.010 0.000 0.743 127 E HN 0.595 nan 8.360 nan 0.000 0.453 128 Q N 0.227 120.005 119.800 -0.036 0.000 2.364 128 Q HA -0.040 4.300 4.340 -0.000 0.000 0.207 128 Q C 1.799 177.771 176.000 -0.047 0.000 0.970 128 Q CA 0.989 56.773 55.803 -0.033 0.000 0.888 128 Q CB 0.097 28.820 28.738 -0.024 0.000 0.951 128 Q HN 0.212 nan 8.270 nan 0.000 0.469 129 A N 0.610 123.387 122.820 -0.071 0.000 1.887 129 A HA -0.003 4.317 4.320 -0.000 0.000 0.212 129 A C 1.904 179.424 177.584 -0.106 0.000 1.198 129 A CA 0.518 52.502 52.037 -0.089 0.000 0.628 129 A CB -0.358 18.574 19.000 -0.112 0.000 0.847 129 A HN 0.406 nan 8.150 nan 0.000 0.449 130 I N 1.233 121.718 120.570 -0.142 0.000 2.286 130 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 130 I C 2.749 178.834 176.117 -0.053 0.000 1.115 130 I CA 1.686 62.905 61.300 -0.134 0.000 1.392 130 I CB -0.420 37.498 38.000 -0.136 0.000 1.065 130 I HN 0.497 nan 8.210 nan 0.000 0.418 131 S N 0.170 115.847 115.700 -0.038 0.000 2.447 131 S HA -0.257 4.213 4.470 -0.000 0.000 0.233 131 S C 1.936 176.529 174.600 -0.012 0.000 1.006 131 S CA 0.976 59.166 58.200 -0.016 0.000 0.957 131 S CB -0.419 62.773 63.200 -0.013 0.000 0.773 131 S HN 0.558 nan 8.310 nan 0.000 0.507 132 Q N 0.433 120.220 119.800 -0.022 0.000 2.378 132 Q HA 0.034 4.374 4.340 -0.000 0.000 0.205 132 Q C 1.846 177.849 176.000 0.005 0.000 0.954 132 Q CA 0.259 56.055 55.803 -0.013 0.000 0.901 132 Q CB 0.057 28.779 28.738 -0.026 0.000 0.981 132 Q HN 0.393 nan 8.270 nan 0.000 0.483 133 R N 0.290 120.791 120.500 0.001 0.000 2.090 133 R HA -0.043 4.297 4.340 -0.000 0.000 0.228 133 R C 2.105 178.422 176.300 0.028 0.000 1.110 133 R CA 0.620 56.734 56.100 0.023 0.000 0.973 133 R CB -0.413 29.892 30.300 0.009 0.000 0.869 133 R HN 0.301 nan 8.270 nan 0.000 0.440 134 I N 1.852 122.434 120.570 0.021 0.000 2.163 134 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 134 I C 2.458 178.590 176.117 0.024 0.000 1.081 134 I CA 1.465 62.780 61.300 0.025 0.000 1.353 134 I CB -1.490 36.523 38.000 0.022 0.000 1.054 134 I HN 0.160 nan 8.210 nan 0.000 0.407 135 Q N -0.008 119.803 119.800 0.019 0.000 2.291 135 Q HA -0.144 4.196 4.340 -0.000 0.000 0.205 135 Q C 1.768 177.784 176.000 0.027 0.000 0.970 135 Q CA 2.030 57.843 55.803 0.017 0.000 0.876 135 Q CB -0.806 27.937 28.738 0.009 0.000 0.935 135 Q HN 0.322 nan 8.270 nan 0.000 0.455 136 T N -0.250 114.329 114.554 0.042 0.000 3.145 136 T HA 0.189 4.539 4.350 -0.000 0.000 0.255 136 T C -0.741 174.006 174.700 0.079 0.000 1.039 136 T CA -0.093 62.053 62.100 0.076 0.000 0.928 136 T CB -0.811 68.129 68.868 0.119 0.000 1.029 136 T HN 0.650 nan 8.240 nan 0.000 0.554 137 N N 2.461 121.185 118.700 0.040 0.000 2.573 137 N HA -0.183 4.557 4.740 -0.000 0.000 0.280 137 N C -1.085 174.408 175.510 -0.028 0.000 1.187 137 N CA 0.145 53.202 53.050 0.012 0.000 0.717 137 N CB -0.641 37.849 38.487 0.005 0.000 0.899 137 N HN 0.252 nan 8.380 nan 0.000 0.546 138 N N 1.681 120.368 118.700 -0.021 0.000 2.727 138 N HA 0.319 5.058 4.740 -0.000 0.000 0.252 138 N C -1.815 173.666 175.510 -0.049 0.000 1.283 138 N CA -0.634 52.376 53.050 -0.067 0.000 0.782 138 N CB 0.568 39.063 38.487 0.014 0.000 1.199 138 N HN 0.444 nan 8.380 nan 0.000 0.520 139 N N 2.817 121.459 118.700 -0.097 0.000 2.824 139 N HA 0.274 5.014 4.740 -0.000 0.000 0.224 139 N C -2.112 173.225 175.510 -0.288 0.000 1.418 139 N CA -1.309 51.688 53.050 -0.088 0.000 0.743 139 N CB 1.453 39.933 38.487 -0.012 0.000 1.395 139 N HN 0.228 nan 8.380 nan 0.000 0.548 140 P HA -0.081 nan 4.420 nan 0.000 0.218 140 P C 0.329 177.127 177.300 -0.837 0.000 1.148 140 P CA 1.110 63.851 63.100 -0.599 0.000 0.822 140 P CB 0.045 31.408 31.700 -0.562 0.000 0.784 141 F N -1.714 118.070 119.950 -0.278 0.000 2.684 141 F HA 0.233 4.760 4.527 -0.000 0.000 0.298 141 F C 0.621 176.388 175.800 -0.055 0.000 1.120 141 F CA -0.604 57.323 58.000 -0.121 0.000 1.332 141 F CB -1.481 37.534 39.000 0.026 0.000 0.986 141 F HN -0.052 nan 8.300 nan 0.000 0.524 142 H N -1.582 117.555 119.070 0.112 0.000 2.449 142 H HA -0.177 4.379 4.556 -0.000 0.000 0.324 142 H C 0.291 175.672 175.328 0.088 0.000 1.010 142 H CA 0.015 56.107 56.048 0.074 0.000 1.124 142 H CB -1.978 27.808 29.762 0.040 0.000 1.471 142 H HN 0.008 nan 8.280 nan 0.000 0.394 143 V N 0.902 120.918 119.914 0.169 0.000 2.584 143 V HA -0.024 4.095 4.120 -0.000 0.000 0.303 143 V C -1.359 174.796 176.094 0.101 0.000 1.035 143 V CA -0.820 61.553 62.300 0.122 0.000 1.172 143 V CB 0.326 32.207 31.823 0.097 0.000 0.896 143 V HN 0.213 nan 8.190 nan 0.000 0.486 144 P HA 0.087 nan 4.420 nan 0.000 0.268 144 P C 0.935 178.264 177.300 0.049 0.000 1.208 144 P CA -0.142 62.994 63.100 0.059 0.000 0.777 144 P CB 0.548 32.273 31.700 0.041 0.000 0.875 145 I N 1.563 122.160 120.570 0.044 0.000 2.423 145 I HA -0.259 3.911 4.170 -0.000 0.000 0.254 145 I C 1.770 177.906 176.117 0.031 0.000 1.151 145 I CA 1.816 63.140 61.300 0.040 0.000 1.421 145 I CB -0.265 37.754 38.000 0.032 0.000 1.079 145 I HN 0.445 nan 8.210 nan 0.000 0.431 146 E N -0.443 119.772 120.200 0.024 0.000 2.086 146 E HA -0.152 4.197 4.350 -0.000 0.000 0.190 146 E C 1.654 178.259 176.600 0.008 0.000 0.975 146 E CA 0.753 57.162 56.400 0.015 0.000 0.813 146 E CB -0.121 29.585 29.700 0.011 0.000 0.768 146 E HN 0.334 nan 8.360 nan 0.000 0.457 147 E N 0.879 121.084 120.200 0.009 0.000 2.511 147 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 147 E C 1.377 177.970 176.600 -0.011 0.000 1.066 147 E CA 0.315 56.712 56.400 -0.006 0.000 0.871 147 E CB 0.114 29.812 29.700 -0.003 0.000 0.863 147 E HN 0.226 nan 8.360 nan 0.000 0.520 148 Q N -0.110 119.697 119.800 0.013 0.000 2.389 148 Q HA 0.077 4.417 4.340 -0.000 0.000 0.204 148 Q C 0.087 176.098 176.000 0.017 0.000 0.944 148 Q CA 0.192 56.014 55.803 0.032 0.000 0.908 148 Q CB 0.326 29.110 28.738 0.076 0.000 1.002 148 Q HN 0.138 nan 8.270 nan 0.000 0.493 149 R N 0.031 120.532 120.500 0.002 0.000 2.543 149 R HA 0.426 4.766 4.340 -0.000 0.000 0.277 149 R C 0.142 176.407 176.300 -0.059 0.000 1.074 149 R CA 0.539 56.638 56.100 -0.001 0.000 1.076 149 R CB 0.767 31.069 30.300 0.003 0.000 0.993 149 R HN 0.141 nan 8.270 nan 0.000 0.459 150 G N 1.468 110.238 108.800 -0.050 0.000 2.339 150 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.381 150 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.381 150 G C -1.742 173.092 174.900 -0.110 0.000 1.400 150 G CA -1.110 43.932 45.100 -0.097 0.000 1.002 150 G HN 0.480 nan 8.290 nan 0.000 0.633 151 D N -0.133 120.219 120.400 -0.080 0.000 2.382 151 D HA 0.499 5.139 4.640 -0.000 0.000 0.245 151 D C -0.330 175.912 176.300 -0.096 0.000 1.120 151 D CA 0.704 54.697 54.000 -0.013 0.000 0.890 151 D CB 0.573 41.378 40.800 0.008 0.000 1.201 151 D HN 0.301 nan 8.370 nan 0.000 0.433 152 Y N 0.342 120.632 120.300 -0.017 0.000 2.360 152 Y HA 0.168 4.717 4.550 -0.000 0.000 0.337 152 Y C 0.459 176.377 175.900 0.031 0.000 1.039 152 Y CA -0.945 57.144 58.100 -0.018 0.000 1.109 152 Y CB 1.223 39.602 38.460 -0.135 0.000 1.201 152 Y HN 0.168 nan 8.280 nan 0.000 0.458 153 D N 3.662 124.203 120.400 0.236 0.000 2.402 153 D HA 0.105 4.745 4.640 -0.000 0.000 0.235 153 D C 0.396 176.870 176.300 0.289 0.000 1.226 153 D CA 0.291 54.418 54.000 0.212 0.000 0.918 153 D CB 0.480 41.385 40.800 0.176 0.000 1.043 153 D HN 0.618 nan 8.370 nan 0.000 0.506 154 L N 2.812 124.160 121.223 0.207 0.000 2.552 154 L HA 0.056 4.395 4.340 -0.000 0.000 0.227 154 L C 1.098 178.147 176.870 0.298 0.000 1.146 154 L CA 0.421 55.371 54.840 0.182 0.000 0.858 154 L CB -0.275 41.888 42.059 0.174 0.000 0.969 154 L HN 0.380 nan 8.230 nan 0.000 0.451 155 N N -0.131 118.702 118.700 0.223 0.000 2.230 155 N HA 0.314 5.054 4.740 -0.000 0.000 0.202 155 N C 0.019 175.664 175.510 0.225 0.000 1.119 155 N CA -0.151 52.982 53.050 0.138 0.000 0.851 155 N CB 0.747 39.283 38.487 0.082 0.000 0.990 155 N HN 0.185 nan 8.380 nan 0.000 0.497 156 A N 0.645 123.629 122.820 0.273 0.000 2.566 156 A HA 0.631 4.951 4.320 -0.000 0.000 0.297 156 A C -0.737 176.795 177.584 -0.087 0.000 1.059 156 A CA -0.633 51.503 52.037 0.165 0.000 0.691 156 A CB 0.989 20.148 19.000 0.264 0.000 1.282 156 A HN -0.041 nan 8.150 nan 0.000 0.401 157 V N -1.082 118.710 119.914 -0.202 0.000 3.112 157 V HA 0.889 5.009 4.120 -0.000 0.000 0.310 157 V C -0.773 175.182 176.094 -0.232 0.000 1.364 157 V CA -1.253 60.814 62.300 -0.387 0.000 1.058 157 V CB 1.869 33.358 31.823 -0.557 0.000 1.079 157 V HN 0.969 nan 8.190 nan 0.000 0.463 158 R N 0.630 121.012 120.500 -0.196 0.000 2.515 158 R HA 0.652 4.992 4.340 -0.000 0.000 0.291 158 R C -1.214 174.986 176.300 -0.167 0.000 1.046 158 R CA -0.686 55.324 56.100 -0.150 0.000 0.914 158 R CB 1.953 32.167 30.300 -0.143 0.000 1.191 158 R HN 0.740 nan 8.270 nan 0.000 0.435 159 L N 1.741 122.850 121.223 -0.191 0.000 2.485 159 L HA 0.140 4.480 4.340 -0.000 0.000 0.275 159 L C 0.312 176.990 176.870 -0.321 0.000 1.207 159 L CA -0.145 54.489 54.840 -0.344 0.000 0.855 159 L CB 0.759 42.537 42.059 -0.469 0.000 1.114 159 L HN 0.662 nan 8.230 nan 0.000 0.485 160 C N 4.711 123.772 119.300 -0.398 0.000 3.002 160 C HA 0.409 4.869 4.460 -0.000 0.000 0.248 160 C C 0.037 174.861 174.990 -0.277 0.000 1.153 160 C CA -1.003 57.884 59.018 -0.218 0.000 1.502 160 C CB -1.389 26.289 27.740 -0.104 0.000 1.805 160 C HN 0.529 nan 8.230 nan 0.000 0.450 161 F N 3.311 123.194 119.950 -0.110 0.000 2.571 161 F HA 0.250 4.777 4.527 -0.000 0.000 0.384 161 F C 1.051 176.781 175.800 -0.116 0.000 1.058 161 F CA 0.711 58.644 58.000 -0.112 0.000 1.200 161 F CB 0.450 39.422 39.000 -0.046 0.000 1.077 161 F HN 0.463 nan 8.300 nan 0.000 0.558 162 Q N 3.036 122.834 119.800 -0.003 0.000 2.523 162 Q HA 0.412 4.751 4.340 -0.000 0.000 0.251 162 Q C -0.981 174.998 176.000 -0.036 0.000 1.033 162 Q CA -0.560 55.202 55.803 -0.069 0.000 0.746 162 Q CB 1.783 30.421 28.738 -0.166 0.000 1.189 162 Q HN 0.436 nan 8.270 nan 0.000 0.508 163 V N 1.666 121.577 119.914 -0.005 0.000 2.607 163 V HA 0.324 4.444 4.120 -0.000 0.000 0.289 163 V C 0.306 176.357 176.094 -0.073 0.000 1.053 163 V CA -0.136 62.150 62.300 -0.024 0.000 0.996 163 V CB 1.645 33.461 31.823 -0.012 0.000 0.995 163 V HN 0.614 nan 8.190 nan 0.000 0.476 164 T N 4.413 118.911 114.554 -0.093 0.000 2.912 164 T HA 0.489 4.839 4.350 -0.000 0.000 0.326 164 T C -0.090 174.500 174.700 -0.183 0.000 1.080 164 T CA -0.333 61.695 62.100 -0.119 0.000 1.000 164 T CB 1.032 69.847 68.868 -0.087 0.000 1.008 164 T HN 0.642 nan 8.240 nan 0.000 0.473 165 V N 1.801 121.529 119.914 -0.311 0.000 3.488 165 V HA 0.729 4.849 4.120 -0.000 0.000 0.291 165 V C -0.195 175.653 176.094 -0.409 0.000 1.163 165 V CA -1.267 60.657 62.300 -0.626 0.000 0.971 165 V CB 0.996 32.015 31.823 -1.340 0.000 1.245 165 V HN 0.633 nan 8.190 nan 0.000 0.456 166 R N 0.599 120.846 120.500 -0.422 0.000 2.670 166 R HA 0.465 4.805 4.340 -0.000 0.000 0.289 166 R C -1.351 175.000 176.300 0.085 0.000 0.965 166 R CA -0.640 55.441 56.100 -0.031 0.000 0.899 166 R CB 1.545 31.922 30.300 0.129 0.000 1.173 166 R HN 0.981 nan 8.270 nan 0.000 0.456 167 D N 2.728 123.162 120.400 0.056 0.000 2.362 167 D HA -0.008 4.632 4.640 -0.000 0.000 0.238 167 D C -1.293 175.080 176.300 0.122 0.000 1.212 167 D CA -1.234 52.815 54.000 0.081 0.000 0.902 167 D CB 0.245 41.071 40.800 0.043 0.000 1.180 167 D HN 0.203 nan 8.370 nan 0.000 0.445 168 P HA -0.300 nan 4.420 nan 0.000 0.218 168 P C 1.092 178.428 177.300 0.061 0.000 1.146 168 P CA 1.929 65.078 63.100 0.081 0.000 0.820 168 P CB -0.030 31.703 31.700 0.056 0.000 0.778 169 A N -0.116 122.736 122.820 0.054 0.000 1.851 169 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 169 A C 2.236 179.845 177.584 0.041 0.000 1.195 169 A CA 2.942 55.003 52.037 0.039 0.000 0.622 169 A CB -1.394 17.625 19.000 0.032 0.000 0.831 169 A HN 0.366 nan 8.150 nan 0.000 0.444 170 G N -2.828 106.003 108.800 0.052 0.000 3.211 170 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.202 170 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.202 170 G C 0.353 175.278 174.900 0.042 0.000 1.035 170 G CA 0.262 45.392 45.100 0.050 0.000 0.846 170 G HN 0.601 nan 8.290 nan 0.000 0.464 171 R N 2.364 122.881 120.500 0.028 0.000 2.347 171 R HA 0.571 4.911 4.340 -0.000 0.000 0.304 171 R C -2.317 173.987 176.300 0.006 0.000 1.072 171 R CA -1.822 54.287 56.100 0.015 0.000 0.980 171 R CB 0.146 30.451 30.300 0.009 0.000 0.986 171 R HN 0.112 nan 8.270 nan 0.000 0.448 172 P HA -0.158 nan 4.420 nan 0.000 0.263 172 P C -1.281 175.996 177.300 -0.039 0.000 1.162 172 P CA 0.412 63.496 63.100 -0.027 0.000 0.758 172 P CB 0.347 32.031 31.700 -0.027 0.000 0.773 173 L N 4.630 125.810 121.223 -0.072 0.000 2.406 173 L HA 0.464 4.804 4.340 -0.000 0.000 0.270 173 L C -1.319 175.497 176.870 -0.091 0.000 0.982 173 L CA -0.889 53.908 54.840 -0.071 0.000 0.843 173 L CB 1.410 43.426 42.059 -0.071 0.000 1.225 173 L HN 0.102 nan 8.230 nan 0.000 0.412 174 L N 5.509 126.694 121.223 -0.063 0.000 2.319 174 L HA 0.454 4.794 4.340 -0.000 0.000 0.280 174 L C -0.555 176.285 176.870 -0.050 0.000 1.099 174 L CA 0.313 55.115 54.840 -0.064 0.000 0.828 174 L CB 0.517 42.546 42.059 -0.050 0.000 1.150 174 L HN 0.651 nan 8.230 nan 0.000 0.442 175 L N 2.710 123.900 121.223 -0.053 0.000 2.567 175 L HA 0.368 4.708 4.340 -0.000 0.000 0.238 175 L C 0.747 177.610 176.870 -0.012 0.000 1.168 175 L CA -0.697 54.131 54.840 -0.021 0.000 0.817 175 L CB 0.597 42.648 42.059 -0.014 0.000 1.409 175 L HN 0.596 nan 8.230 nan 0.000 0.502 176 T N 1.685 116.251 114.554 0.020 0.000 2.884 176 T HA 0.240 4.590 4.350 -0.000 0.000 0.298 176 T C -2.289 172.409 174.700 -0.004 0.000 0.998 176 T CA -1.374 60.736 62.100 0.016 0.000 1.124 176 T CB 0.714 69.617 68.868 0.058 0.000 0.931 176 T HN 0.337 nan 8.240 nan 0.000 0.531 177 P HA 0.159 nan 4.420 nan 0.000 0.265 177 P C -0.742 176.599 177.300 0.069 0.000 1.222 177 P CA -0.236 62.762 63.100 -0.169 0.000 0.767 177 P CB 0.636 31.908 31.700 -0.713 0.000 0.801 178 V N 6.011 126.002 119.914 0.129 0.000 2.370 178 V HA 0.251 4.371 4.120 -0.000 0.000 0.283 178 V C -0.172 176.065 176.094 0.239 0.000 1.023 178 V CA -0.777 61.632 62.300 0.182 0.000 0.857 178 V CB 1.205 33.105 31.823 0.128 0.000 0.985 178 V HN 0.303 nan 8.190 nan 0.000 0.443 179 L N 5.631 126.957 121.223 0.172 0.000 2.416 179 L HA 0.665 5.005 4.340 -0.000 0.000 0.262 179 L C 0.495 177.412 176.870 0.078 0.000 1.093 179 L CA 0.585 55.483 54.840 0.096 0.000 0.801 179 L CB 2.031 44.050 42.059 -0.066 0.000 1.191 179 L HN 0.858 nan 8.230 nan 0.000 0.459 180 S N -1.049 114.675 115.700 0.041 0.000 2.621 180 S HA 0.627 5.097 4.470 -0.000 0.000 0.302 180 S C -0.474 174.081 174.600 -0.076 0.000 1.093 180 S CA -0.810 57.354 58.200 -0.059 0.000 1.017 180 S CB 1.101 64.290 63.200 -0.019 0.000 1.077 180 S HN 0.647 nan 8.310 nan 0.000 0.517 181 H N -0.170 118.913 119.070 0.021 0.000 2.935 181 H HA 0.362 4.918 4.556 -0.000 0.000 0.376 181 H C -2.628 172.651 175.328 -0.083 0.000 1.307 181 H CA -1.219 54.826 56.048 -0.005 0.000 1.442 181 H CB -1.178 28.598 29.762 0.024 0.000 1.427 181 H HN 0.444 nan 8.280 nan 0.000 0.615 182 P HA 0.086 nan 4.420 nan 0.000 0.275 182 P C -0.351 176.610 177.300 -0.565 0.000 1.228 182 P CA -0.130 62.800 63.100 -0.283 0.000 0.786 182 P CB 0.968 32.448 31.700 -0.366 0.000 0.927 183 I N 2.441 122.710 120.570 -0.502 0.000 2.498 183 I HA 0.400 4.570 4.170 -0.000 0.000 0.301 183 I C 0.266 176.066 176.117 -0.529 0.000 0.984 183 I CA -0.694 60.397 61.300 -0.350 0.000 1.204 183 I CB 0.194 38.179 38.000 -0.024 0.000 1.362 183 I HN 0.221 nan 8.210 nan 0.000 0.471 184 F N 1.760 121.787 119.950 0.129 0.000 2.540 184 F HA 0.277 4.804 4.527 -0.000 0.000 0.317 184 F C 0.358 176.059 175.800 -0.165 0.000 1.104 184 F CA -1.183 56.824 58.000 0.013 0.000 0.913 184 F CB 1.066 40.053 39.000 -0.022 0.000 1.170 184 F HN 0.348 nan 8.300 nan 0.000 0.450 185 D N 1.721 121.927 120.400 -0.324 0.000 2.382 185 D HA -0.050 4.590 4.640 -0.000 0.000 0.259 185 D C 0.624 176.792 176.300 -0.219 0.000 1.224 185 D CA 0.343 53.919 54.000 -0.706 0.000 0.894 185 D CB 0.433 40.634 40.800 -0.997 0.000 1.127 185 D HN 0.424 nan 8.370 nan 0.000 0.487 186 N N 3.184 121.808 118.700 -0.127 0.000 2.626 186 N HA -0.056 4.684 4.740 -0.000 0.000 0.226 186 N C 1.030 176.509 175.510 -0.052 0.000 1.376 186 N CA 0.218 53.243 53.050 -0.042 0.000 0.894 186 N CB -0.155 38.331 38.487 -0.002 0.000 1.218 186 N HN 0.444 nan 8.380 nan 0.000 0.492 187 R N -0.333 120.118 120.500 -0.082 0.000 2.056 187 R HA 0.343 4.683 4.340 -0.000 0.000 0.215 187 R C 0.195 176.477 176.300 -0.030 0.000 1.205 187 R CA 0.357 56.431 56.100 -0.043 0.000 1.020 187 R CB -0.083 30.196 30.300 -0.034 0.000 0.911 187 R HN 0.145 nan 8.270 nan 0.000 0.451 188 A N 1.955 124.753 122.820 -0.036 0.000 2.395 188 A HA 0.272 4.592 4.320 -0.000 0.000 0.286 188 A C -2.016 175.540 177.584 -0.046 0.000 1.193 188 A CA -1.330 50.689 52.037 -0.031 0.000 0.852 188 A CB 0.450 19.434 19.000 -0.026 0.000 1.118 188 A HN 0.284 nan 8.150 nan 0.000 0.524 189 P HA -0.186 nan 4.420 nan 0.000 0.224 189 P C 0.635 177.903 177.300 -0.053 0.000 1.142 189 P CA 1.474 64.549 63.100 -0.041 0.000 0.778 189 P CB -0.099 31.582 31.700 -0.031 0.000 0.764 190 N N -1.793 116.870 118.700 -0.063 0.000 2.550 190 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 190 N C 0.967 176.410 175.510 -0.111 0.000 1.110 190 N CA 1.543 54.547 53.050 -0.077 0.000 0.912 190 N CB -1.166 37.278 38.487 -0.073 0.000 0.968 190 N HN 0.219 nan 8.380 nan 0.000 0.448 191 T N -5.271 109.209 114.554 -0.124 0.000 3.051 191 T HA 0.481 4.831 4.350 -0.000 0.000 0.254 191 T C 0.920 175.551 174.700 -0.116 0.000 0.916 191 T CA 0.050 62.048 62.100 -0.170 0.000 0.894 191 T CB -0.580 68.117 68.868 -0.285 0.000 1.251 191 T HN 0.242 nan 8.240 nan 0.000 0.517 192 A N 1.760 124.533 122.820 -0.077 0.000 2.630 192 A HA 0.177 4.496 4.320 -0.000 0.000 0.248 192 A C 0.352 177.913 177.584 -0.038 0.000 1.149 192 A CA 0.156 52.166 52.037 -0.045 0.000 0.859 192 A CB -0.334 18.646 19.000 -0.034 0.000 1.073 192 A HN 0.662 nan 8.150 nan 0.000 0.525 193 E N -1.018 119.170 120.200 -0.020 0.000 2.313 193 E HA 0.386 4.736 4.350 -0.000 0.000 0.276 193 E C -1.263 175.327 176.600 -0.017 0.000 1.031 193 E CA -0.577 55.814 56.400 -0.015 0.000 0.857 193 E CB 0.389 30.088 29.700 -0.002 0.000 1.040 193 E HN 0.393 nan 8.360 nan 0.000 0.408 194 L N 5.098 126.309 121.223 -0.020 0.000 2.283 194 L HA 0.293 4.632 4.340 -0.000 0.000 0.287 194 L C -0.032 176.830 176.870 -0.014 0.000 1.073 194 L CA 0.551 55.378 54.840 -0.021 0.000 0.822 194 L CB 0.600 42.643 42.059 -0.028 0.000 1.186 194 L HN 0.396 nan 8.230 nan 0.000 0.436 195 K N 4.184 124.578 120.400 -0.011 0.000 2.378 195 K HA 0.563 4.882 4.320 -0.000 0.000 0.252 195 K C -1.101 175.497 176.600 -0.004 0.000 0.931 195 K CA -0.617 55.667 56.287 -0.005 0.000 0.794 195 K CB 1.531 34.031 32.500 0.000 0.000 1.181 195 K HN 0.428 nan 8.250 nan 0.000 0.425 196 I N 4.896 125.465 120.570 -0.001 0.000 2.306 196 I HA 0.099 4.268 4.170 -0.000 0.000 0.288 196 I C 0.808 176.934 176.117 0.016 0.000 1.036 196 I CA -0.687 60.616 61.300 0.005 0.000 1.221 196 I CB 0.851 38.853 38.000 0.003 0.000 1.385 196 I HN 0.777 nan 8.210 nan 0.000 0.472 197 C N 5.028 124.341 119.300 0.021 0.000 2.522 197 C HA 0.173 4.633 4.460 -0.000 0.000 0.280 197 C C 1.301 176.310 174.990 0.031 0.000 1.303 197 C CA 0.192 59.224 59.018 0.024 0.000 1.709 197 C CB -0.517 27.238 27.740 0.024 0.000 2.071 197 C HN 0.618 nan 8.230 nan 0.000 0.492 198 R N -0.613 119.914 120.500 0.044 0.000 2.774 198 R HA 0.678 5.018 4.340 -0.000 0.000 0.272 198 R C -1.899 174.444 176.300 0.072 0.000 1.000 198 R CA -0.279 55.850 56.100 0.049 0.000 0.906 198 R CB 2.148 32.476 30.300 0.047 0.000 1.227 198 R HN 0.020 nan 8.270 nan 0.000 0.468 199 V N 3.010 122.965 119.914 0.069 0.000 2.612 199 V HA 0.106 4.226 4.120 -0.000 0.000 0.301 199 V C 0.414 176.546 176.094 0.063 0.000 1.059 199 V CA -0.863 61.493 62.300 0.093 0.000 0.886 199 V CB 1.908 33.797 31.823 0.109 0.000 1.007 199 V HN 0.849 nan 8.190 nan 0.000 0.426 200 N N 4.633 123.372 118.700 0.065 0.000 2.485 200 N HA 0.042 4.782 4.740 -0.000 0.000 0.199 200 N C 0.208 175.718 175.510 -0.001 0.000 1.236 200 N CA 0.009 53.062 53.050 0.006 0.000 0.852 200 N CB 0.358 38.816 38.487 -0.047 0.000 1.018 200 N HN 0.747 nan 8.380 nan 0.000 0.457 201 R N 0.004 120.523 120.500 0.031 0.000 3.737 201 R HA 0.018 4.358 4.340 -0.000 0.000 0.240 201 R C -1.664 174.676 176.300 0.067 0.000 1.044 201 R CA -0.360 55.753 56.100 0.020 0.000 1.164 201 R CB -0.024 30.295 30.300 0.031 0.000 1.244 201 R HN 0.363 nan 8.270 nan 0.000 0.537 202 N N 1.335 119.994 118.700 -0.068 0.000 2.377 202 N HA 0.128 4.868 4.740 -0.000 0.000 0.259 202 N C -1.126 173.880 175.510 -0.839 0.000 1.332 202 N CA -0.524 52.413 53.050 -0.188 0.000 0.877 202 N CB 1.543 39.966 38.487 -0.106 0.000 1.299 202 N HN 0.271 nan 8.380 nan 0.000 0.501 203 S N -0.372 114.873 115.700 -0.758 0.000 2.543 203 S HA 0.807 5.277 4.470 -0.000 0.000 0.271 203 S C -0.832 173.522 174.600 -0.410 0.000 1.148 203 S CA -0.292 57.426 58.200 -0.803 0.000 0.914 203 S CB 1.705 64.669 63.200 -0.394 0.000 1.096 203 S HN 0.431 nan 8.310 nan 0.000 0.471 204 G N 1.236 109.862 108.800 -0.291 0.000 2.547 204 G HA2 0.516 4.476 3.960 -0.000 0.000 0.291 204 G HA3 0.516 4.476 3.960 -0.000 0.000 0.291 204 G C -0.626 174.357 174.900 0.138 0.000 1.471 204 G CA -0.186 44.944 45.100 0.050 0.000 0.798 204 G HN 1.068 nan 8.290 nan 0.000 0.504 205 S N -1.509 114.291 115.700 0.166 0.000 2.549 205 S HA 0.027 4.497 4.470 -0.000 0.000 0.278 205 S C 1.955 176.797 174.600 0.404 0.000 1.344 205 S CA 0.396 58.718 58.200 0.203 0.000 1.025 205 S CB -0.153 63.134 63.200 0.144 0.000 0.851 205 S HN 1.465 nan 8.310 nan 0.000 0.530 206 C N 3.588 123.077 119.300 0.315 0.000 2.495 206 C HA 0.240 4.700 4.460 -0.000 0.000 0.275 206 C C 2.248 177.314 174.990 0.126 0.000 1.392 206 C CA -0.209 58.959 59.018 0.250 0.000 1.766 206 C CB -1.791 26.012 27.740 0.106 0.000 1.933 206 C HN 0.816 nan 8.230 nan 0.000 0.519 207 L N 1.798 123.101 121.223 0.134 0.000 2.551 207 L HA 0.225 4.565 4.340 -0.000 0.000 0.228 207 L C 1.835 178.779 176.870 0.125 0.000 1.153 207 L CA 0.938 55.833 54.840 0.091 0.000 0.851 207 L CB -1.313 40.789 42.059 0.072 0.000 0.959 207 L HN 0.740 nan 8.230 nan 0.000 0.451 208 G N -0.172 108.760 108.800 0.220 0.000 2.645 208 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.239 208 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.239 208 G C 0.654 175.640 174.900 0.143 0.000 1.331 208 G CA -0.281 44.955 45.100 0.227 0.000 0.890 208 G HN 0.737 nan 8.290 nan 0.000 0.572 209 G N -1.366 107.497 108.800 0.105 0.000 2.147 209 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.244 209 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.244 209 G C 0.017 174.955 174.900 0.064 0.000 1.005 209 G CA 1.161 46.307 45.100 0.076 0.000 0.713 209 G HN 1.151 nan 8.290 nan 0.000 0.515 210 D N 0.266 120.706 120.400 0.067 0.000 2.210 210 D HA 0.392 5.032 4.640 -0.000 0.000 0.249 210 D C 0.428 176.712 176.300 -0.027 0.000 1.062 210 D CA -0.255 53.773 54.000 0.047 0.000 0.891 210 D CB 1.440 42.299 40.800 0.100 0.000 1.186 210 D HN 0.464 nan 8.370 nan 0.000 0.432 211 E N 1.889 122.080 120.200 -0.015 0.000 2.259 211 E HA 0.225 4.575 4.350 -0.000 0.000 0.281 211 E C -0.854 175.703 176.600 -0.071 0.000 1.037 211 E CA -0.418 55.958 56.400 -0.040 0.000 0.854 211 E CB 0.440 30.181 29.700 0.069 0.000 1.051 211 E HN 0.193 nan 8.360 nan 0.000 0.409 212 I N 5.584 125.983 120.570 -0.284 0.000 2.468 212 I HA 0.266 4.436 4.170 -0.000 0.000 0.285 212 I C -0.857 175.189 176.117 -0.118 0.000 1.039 212 I CA -0.758 60.358 61.300 -0.308 0.000 1.074 212 I CB 0.532 38.011 38.000 -0.869 0.000 1.228 212 I HN 0.495 nan 8.210 nan 0.000 0.436 213 F N 6.489 126.359 119.950 -0.133 0.000 2.394 213 F HA 0.620 5.147 4.527 -0.000 0.000 0.340 213 F C 0.220 176.031 175.800 0.017 0.000 1.105 213 F CA -0.775 57.202 58.000 -0.038 0.000 1.124 213 F CB 1.373 40.360 39.000 -0.022 0.000 1.145 213 F HN 0.311 nan 8.300 nan 0.000 0.505 214 L N 5.178 126.517 121.223 0.194 0.000 2.516 214 L HA 0.543 4.883 4.340 -0.000 0.000 0.267 214 L C -1.915 175.021 176.870 0.111 0.000 0.957 214 L CA -0.516 54.425 54.840 0.169 0.000 0.860 214 L CB 1.337 43.536 42.059 0.234 0.000 1.265 214 L HN 0.443 nan 8.230 nan 0.000 0.403 215 L N 4.839 126.120 121.223 0.097 0.000 2.325 215 L HA 0.765 5.105 4.340 -0.000 0.000 0.279 215 L C -0.121 176.774 176.870 0.042 0.000 1.054 215 L CA -0.638 54.244 54.840 0.070 0.000 0.804 215 L CB 1.427 43.530 42.059 0.074 0.000 1.200 215 L HN 0.896 nan 8.230 nan 0.000 0.436 216 C N -1.136 118.179 119.300 0.025 0.000 3.314 216 C HA 0.519 4.979 4.460 -0.000 0.000 0.344 216 C C -0.761 174.230 174.990 0.003 0.000 1.461 216 C CA -1.110 57.914 59.018 0.010 0.000 1.249 216 C CB 1.461 29.200 27.740 -0.003 0.000 1.632 216 C HN 0.693 nan 8.230 nan 0.000 0.452 217 D N 1.029 121.427 120.400 -0.003 0.000 2.339 217 D HA 0.308 4.948 4.640 -0.000 0.000 0.245 217 D C -0.135 176.157 176.300 -0.013 0.000 1.115 217 D CA 0.156 54.152 54.000 -0.007 0.000 0.917 217 D CB 0.607 41.403 40.800 -0.007 0.000 1.192 217 D HN 0.479 nan 8.370 nan 0.000 0.428 218 K N 0.285 120.675 120.400 -0.017 0.000 2.513 218 K HA 0.097 4.417 4.320 -0.000 0.000 0.275 218 K C -0.130 176.457 176.600 -0.021 0.000 1.025 218 K CA 0.297 56.570 56.287 -0.022 0.000 1.125 218 K CB -0.099 32.387 32.500 -0.023 0.000 0.843 218 K HN 0.258 nan 8.250 nan 0.000 0.486 219 V N -0.630 119.273 119.914 -0.019 0.000 3.160 219 V HA 0.357 4.477 4.120 -0.000 0.000 0.310 219 V C -0.912 175.176 176.094 -0.009 0.000 1.181 219 V CA -1.345 60.947 62.300 -0.014 0.000 1.047 219 V CB 2.139 33.959 31.823 -0.005 0.000 1.068 219 V HN 0.542 nan 8.190 nan 0.000 0.441 220 Q N 1.331 121.127 119.800 -0.007 0.000 2.256 220 Q HA 0.371 4.711 4.340 -0.000 0.000 0.257 220 Q C 0.566 176.576 176.000 0.016 0.000 0.936 220 Q CA -0.571 55.230 55.803 -0.004 0.000 0.903 220 Q CB 2.279 31.008 28.738 -0.016 0.000 1.263 220 Q HN 0.975 nan 8.270 nan 0.000 0.440 221 K N 0.504 120.919 120.400 0.024 0.000 2.211 221 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 221 K C 0.326 176.942 176.600 0.028 0.000 1.050 221 K CA 1.282 57.599 56.287 0.051 0.000 0.945 221 K CB 0.212 32.744 32.500 0.054 0.000 0.732 221 K HN 0.317 nan 8.250 nan 0.000 0.451 222 E N 1.151 121.352 120.200 0.001 0.000 2.489 222 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 222 E C -0.304 176.279 176.600 -0.028 0.000 1.057 222 E CA 0.594 56.982 56.400 -0.021 0.000 0.866 222 E CB 0.251 29.937 29.700 -0.023 0.000 0.916 222 E HN 0.318 nan 8.360 nan 0.000 0.500 223 D N 0.045 120.436 120.400 -0.016 0.000 2.879 223 D HA 0.302 4.942 4.640 -0.000 0.000 0.351 223 D C -1.418 174.877 176.300 -0.008 0.000 1.239 223 D CA -0.369 53.617 54.000 -0.024 0.000 0.771 223 D CB 0.045 40.824 40.800 -0.035 0.000 1.176 223 D HN -0.039 nan 8.370 nan 0.000 0.496 224 I N 0.994 121.578 120.570 0.022 0.000 2.787 224 I HA 0.440 4.610 4.170 -0.000 0.000 0.294 224 I C -1.881 174.334 176.117 0.163 0.000 1.365 224 I CA -0.356 60.985 61.300 0.068 0.000 1.029 224 I CB 1.691 39.744 38.000 0.088 0.000 1.313 224 I HN 0.168 nan 8.210 nan 0.000 0.431 225 E N 5.367 125.665 120.200 0.162 0.000 2.388 225 E HA 0.514 4.864 4.350 -0.000 0.000 0.280 225 E C -1.813 174.868 176.600 0.136 0.000 1.019 225 E CA -1.015 55.547 56.400 0.270 0.000 0.806 225 E CB 1.804 31.571 29.700 0.110 0.000 1.246 225 E HN 0.202 nan 8.360 nan 0.000 0.443 226 V N 2.626 122.607 119.914 0.112 0.000 2.339 226 V HA 0.079 4.198 4.120 -0.000 0.000 0.261 226 V C -0.942 175.264 176.094 0.186 0.000 1.058 226 V CA -0.380 61.867 62.300 -0.087 0.000 0.897 226 V CB -0.528 30.918 31.823 -0.628 0.000 1.052 226 V HN 0.585 nan 8.190 nan 0.000 0.480 227 Y N 6.237 126.526 120.300 -0.018 0.000 2.585 227 Y HA 0.394 4.943 4.550 -0.000 0.000 0.354 227 Y C -0.167 175.741 175.900 0.014 0.000 1.024 227 Y CA -1.239 56.878 58.100 0.027 0.000 1.321 227 Y CB 0.190 38.632 38.460 -0.031 0.000 1.151 227 Y HN 0.534 nan 8.280 nan 0.000 0.525 228 F N 4.217 123.962 119.950 -0.343 0.000 2.423 228 F HA 0.201 4.728 4.527 0.000 0.000 0.356 228 F C 0.823 176.298 175.800 -0.542 0.000 1.170 228 F CA -0.285 57.540 58.000 -0.292 0.000 1.163 228 F CB 0.418 39.351 39.000 -0.112 0.000 1.318 228 F HN 0.278 nan 8.300 nan 0.000 0.569 229 T N 1.848 116.217 114.554 -0.309 0.000 2.907 229 T HA 0.804 5.154 4.350 -0.000 0.000 0.284 229 T C 0.225 175.026 174.700 0.168 0.000 1.004 229 T CA -0.220 61.727 62.100 -0.255 0.000 1.063 229 T CB 0.968 69.691 68.868 -0.242 0.000 0.992 229 T HN 0.759 nan 8.240 nan 0.000 0.483 230 G N 2.872 111.850 108.800 0.296 0.000 2.870 230 G HA2 0.676 4.636 3.960 -0.000 0.000 0.299 230 G HA3 0.676 4.636 3.960 -0.000 0.000 0.299 230 G C -2.919 172.167 174.900 0.311 0.000 1.324 230 G CA -1.002 44.366 45.100 0.446 0.000 0.808 230 G HN 0.612 nan 8.290 nan 0.000 0.535 231 P HA 0.265 nan 4.420 nan 0.000 0.277 231 P C 0.771 178.191 177.300 0.199 0.000 1.354 231 P CA 1.017 64.233 63.100 0.194 0.000 0.891 231 P CB 0.574 32.366 31.700 0.154 0.000 1.058 232 G N 2.153 111.051 108.800 0.164 0.000 2.166 232 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 232 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 232 G C -0.365 174.652 174.900 0.195 0.000 0.986 232 G CA 0.156 45.340 45.100 0.139 0.000 0.683 232 G HN 0.571 nan 8.290 nan 0.000 0.527 233 W N 0.133 121.445 121.300 0.021 0.000 2.850 233 W HA 0.750 5.410 4.660 -0.000 0.000 0.349 233 W C -0.395 176.122 176.519 -0.003 0.000 1.133 233 W CA -0.885 56.459 57.345 -0.000 0.000 1.117 233 W CB 1.434 30.906 29.460 0.021 0.000 1.442 233 W HN 0.256 nan 8.180 nan 0.000 0.575 234 E N 2.612 122.189 120.200 -1.037 0.000 2.830 234 E HA 0.477 4.826 4.350 -0.000 0.000 0.333 234 E C -1.846 174.142 176.600 -1.020 0.000 0.974 234 E CA -0.289 55.550 56.400 -0.936 0.000 0.819 234 E CB 0.518 29.986 29.700 -0.387 0.000 1.293 234 E HN 0.673 nan 8.360 nan 0.000 0.419 235 A N 3.957 126.156 122.820 -1.035 0.000 2.504 235 A HA 0.950 5.270 4.320 -0.000 0.000 0.285 235 A C -1.047 176.384 177.584 -0.254 0.000 1.261 235 A CA -0.760 50.933 52.037 -0.573 0.000 0.741 235 A CB 1.632 20.311 19.000 -0.535 0.000 1.327 235 A HN 0.558 nan 8.150 nan 0.000 0.441 236 R N -1.123 119.291 120.500 -0.143 0.000 2.740 236 R HA 0.536 4.876 4.340 -0.000 0.000 0.273 236 R C -0.071 176.200 176.300 -0.048 0.000 0.998 236 R CA -0.461 55.640 56.100 0.002 0.000 0.900 236 R CB 2.200 32.524 30.300 0.040 0.000 1.223 236 R HN 1.000 nan 8.270 nan 0.000 0.466 237 G N 0.370 109.216 108.800 0.076 0.000 2.503 237 G HA2 0.244 4.204 3.960 -0.000 0.000 0.257 237 G HA3 0.244 4.204 3.960 -0.000 0.000 0.257 237 G C -0.559 174.533 174.900 0.319 0.000 1.214 237 G CA -0.324 44.883 45.100 0.179 0.000 0.839 237 G HN 0.392 nan 8.290 nan 0.000 0.559 238 S N 0.673 116.580 115.700 0.345 0.000 2.410 238 S HA 0.655 5.125 4.470 -0.000 0.000 0.304 238 S C -0.721 174.131 174.600 0.420 0.000 1.095 238 S CA -0.381 57.975 58.200 0.261 0.000 1.089 238 S CB 0.060 63.346 63.200 0.144 0.000 0.968 238 S HN 0.699 nan 8.310 nan 0.000 0.480 239 F N -0.761 119.239 119.950 0.083 0.000 2.744 239 F HA 0.687 5.214 4.527 -0.000 0.000 0.311 239 F C -0.815 175.008 175.800 0.038 0.000 1.144 239 F CA -1.050 56.999 58.000 0.082 0.000 0.938 239 F CB 0.515 39.600 39.000 0.143 0.000 1.292 239 F HN 0.240 nan 8.300 nan 0.000 0.444 240 S N 1.288 117.051 115.700 0.105 0.000 2.617 240 S HA 0.244 4.714 4.470 -0.000 0.000 0.283 240 S C 0.668 175.307 174.600 0.065 0.000 1.189 240 S CA -0.604 57.594 58.200 -0.003 0.000 1.036 240 S CB 1.645 64.866 63.200 0.036 0.000 1.014 240 S HN 0.825 nan 8.310 nan 0.000 0.522 241 Q N 0.989 120.778 119.800 -0.017 0.000 2.308 241 Q HA -0.197 4.143 4.340 -0.000 0.000 0.209 241 Q C 1.963 178.013 176.000 0.082 0.000 0.985 241 Q CA 1.363 57.184 55.803 0.030 0.000 0.881 241 Q CB -0.249 28.483 28.738 -0.009 0.000 0.917 241 Q HN 0.821 nan 8.270 nan 0.000 0.443 242 A N 0.601 123.466 122.820 0.075 0.000 2.021 242 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 242 A C 1.276 178.918 177.584 0.097 0.000 1.163 242 A CA 0.888 52.969 52.037 0.074 0.000 0.676 242 A CB 0.111 19.141 19.000 0.050 0.000 0.818 242 A HN 0.213 nan 8.150 nan 0.000 0.453 243 D N -0.017 120.469 120.400 0.144 0.000 2.363 243 D HA 0.053 4.693 4.640 -0.000 0.000 0.226 243 D C -0.094 176.274 176.300 0.113 0.000 1.020 243 D CA 0.419 54.492 54.000 0.121 0.000 0.892 243 D CB 0.182 41.090 40.800 0.180 0.000 0.900 243 D HN 0.150 nan 8.370 nan 0.000 0.531 244 V N 2.071 122.076 119.914 0.153 0.000 2.339 244 V HA 0.006 4.126 4.120 -0.000 0.000 0.261 244 V C 0.020 176.186 176.094 0.120 0.000 1.058 244 V CA -0.573 61.801 62.300 0.123 0.000 0.897 244 V CB 0.325 32.232 31.823 0.140 0.000 1.052 244 V HN 0.086 nan 8.190 nan 0.000 0.480 245 H N 5.380 124.448 119.070 -0.003 0.000 2.742 245 H HA 0.369 4.924 4.556 -0.000 0.000 0.302 245 H C 1.009 176.341 175.328 0.006 0.000 1.069 245 H CA -0.506 55.541 56.048 -0.002 0.000 1.446 245 H CB 0.287 30.041 29.762 -0.013 0.000 1.462 245 H HN 0.505 nan 8.280 nan 0.000 0.499 246 R N 2.986 123.226 120.500 -0.432 0.000 3.653 246 R HA -0.342 3.998 4.340 -0.000 0.000 0.258 246 R C 0.262 176.455 176.300 -0.179 0.000 1.104 246 R CA 1.514 57.402 56.100 -0.353 0.000 0.730 246 R CB -1.475 28.503 30.300 -0.537 0.000 1.090 246 R HN 1.052 nan 8.270 nan 0.000 0.490 247 Q N -4.330 115.412 119.800 -0.096 0.000 2.342 247 Q HA -0.266 4.074 4.340 -0.000 0.000 0.196 247 Q C 0.685 176.660 176.000 -0.042 0.000 0.629 247 Q CA 1.314 57.089 55.803 -0.048 0.000 1.365 247 Q CB -2.153 26.558 28.738 -0.045 0.000 1.406 247 Q HN 0.477 nan 8.270 nan 0.000 0.840 248 V N -4.678 115.203 119.914 -0.056 0.000 3.556 248 V HA 0.760 4.880 4.120 -0.000 0.000 0.287 248 V C 0.513 176.616 176.094 0.015 0.000 1.422 248 V CA 0.479 62.766 62.300 -0.022 0.000 1.038 248 V CB 1.176 32.983 31.823 -0.027 0.000 0.850 248 V HN 0.423 nan 8.190 nan 0.000 0.437 249 A N 0.643 123.483 122.820 0.033 0.000 2.498 249 A HA 0.887 5.207 4.320 -0.000 0.000 0.298 249 A C -1.377 176.214 177.584 0.012 0.000 1.075 249 A CA -0.514 51.556 52.037 0.055 0.000 0.714 249 A CB 2.129 21.203 19.000 0.123 0.000 1.299 249 A HN 0.103 nan 8.150 nan 0.000 0.407 250 I N 1.386 121.936 120.570 -0.034 0.000 2.582 250 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 250 I C -0.761 175.290 176.117 -0.109 0.000 1.066 250 I CA -0.887 60.339 61.300 -0.122 0.000 1.053 250 I CB 1.727 39.556 38.000 -0.285 0.000 1.241 250 I HN 0.298 nan 8.210 nan 0.000 0.421 251 V N 7.432 127.236 119.914 -0.183 0.000 2.325 251 V HA 0.448 4.567 4.120 -0.000 0.000 0.280 251 V C -0.353 175.688 176.094 -0.089 0.000 1.016 251 V CA -0.464 61.639 62.300 -0.329 0.000 0.818 251 V CB 0.920 32.342 31.823 -0.668 0.000 1.019 251 V HN 0.593 nan 8.190 nan 0.000 0.434 252 F N 3.572 123.415 119.950 -0.179 0.000 2.740 252 F HA 0.872 5.399 4.527 -0.000 0.000 0.357 252 F C -0.250 175.575 175.800 0.042 0.000 1.141 252 F CA -1.679 56.294 58.000 -0.045 0.000 1.044 252 F CB 1.399 40.314 39.000 -0.142 0.000 1.430 252 F HN 0.167 nan 8.300 nan 0.000 0.518 253 R N -0.111 120.482 120.500 0.155 0.000 2.803 253 R HA 0.496 4.836 4.340 -0.000 0.000 0.276 253 R C -1.075 175.324 176.300 0.164 0.000 0.978 253 R CA -0.807 55.314 56.100 0.035 0.000 0.939 253 R CB 1.899 32.248 30.300 0.082 0.000 1.179 253 R HN 0.842 nan 8.270 nan 0.000 0.472 254 T N 0.440 115.014 114.554 0.032 0.000 2.727 254 T HA 0.212 4.562 4.350 -0.000 0.000 0.295 254 T C -1.816 172.860 174.700 -0.040 0.000 0.915 254 T CA -1.703 60.365 62.100 -0.052 0.000 1.066 254 T CB 0.592 69.452 68.868 -0.014 0.000 0.891 254 T HN 0.315 nan 8.240 nan 0.000 0.516 255 P HA 0.118 nan 4.420 nan 0.000 0.270 255 P C -2.760 174.629 177.300 0.149 0.000 1.216 255 P CA -0.999 62.083 63.100 -0.030 0.000 0.788 255 P CB -0.543 31.078 31.700 -0.131 0.000 0.883 256 P HA 0.228 nan 4.420 nan 0.000 0.288 256 P C -0.519 176.807 177.300 0.044 0.000 1.267 256 P CA -0.258 62.903 63.100 0.102 0.000 0.815 256 P CB 0.224 31.959 31.700 0.059 0.000 0.989 257 Y N 2.721 122.708 120.300 -0.522 0.000 2.330 257 Y HA 0.259 4.809 4.550 -0.000 0.000 0.341 257 Y C 1.715 177.257 175.900 -0.597 0.000 1.278 257 Y CA -0.109 57.387 58.100 -1.006 0.000 1.453 257 Y CB 0.370 37.907 38.460 -1.537 0.000 1.342 257 Y HN 0.551 nan 8.280 nan 0.000 0.590 258 A N 2.141 123.900 122.820 -1.769 0.000 1.892 258 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 258 A C 0.688 177.851 177.584 -0.702 0.000 1.188 258 A CA 1.921 53.340 52.037 -1.031 0.000 0.631 258 A CB -0.747 17.570 19.000 -1.138 0.000 0.822 258 A HN 0.720 nan 8.150 nan 0.000 0.447 259 D N -0.817 119.081 120.400 -0.837 0.000 2.396 259 D HA 0.284 4.924 4.640 -0.000 0.000 0.225 259 D C -1.931 174.282 176.300 -0.144 0.000 1.121 259 D CA -2.313 51.496 54.000 -0.317 0.000 0.853 259 D CB 1.271 41.974 40.800 -0.162 0.000 1.043 259 D HN 0.131 nan 8.370 nan 0.000 0.500 260 P HA 0.087 nan 4.420 nan 0.000 0.255 260 P C 0.066 177.357 177.300 -0.016 0.000 1.248 260 P CA -0.005 63.066 63.100 -0.048 0.000 0.807 260 P CB 0.537 32.209 31.700 -0.047 0.000 1.150 261 S N -0.301 115.387 115.700 -0.020 0.000 2.754 261 S HA 0.177 4.647 4.470 -0.000 0.000 0.247 261 S C 0.388 174.991 174.600 0.005 0.000 1.031 261 S CA -0.413 57.783 58.200 -0.006 0.000 1.014 261 S CB -0.364 62.828 63.200 -0.014 0.000 0.918 261 S HN 0.009 nan 8.310 nan 0.000 0.519 262 L N 2.273 123.508 121.223 0.020 0.000 2.615 262 L HA -0.011 4.329 4.340 -0.000 0.000 0.284 262 L C 1.310 178.193 176.870 0.022 0.000 1.237 262 L CA 0.989 55.850 54.840 0.035 0.000 0.905 262 L CB 0.625 42.721 42.059 0.062 0.000 1.149 262 L HN 0.141 nan 8.230 nan 0.000 0.499 263 Q N 3.016 122.826 119.800 0.017 0.000 2.390 263 Q HA 0.429 4.769 4.340 -0.000 0.000 0.216 263 Q C -0.213 175.791 176.000 0.008 0.000 0.916 263 Q CA 1.021 56.830 55.803 0.010 0.000 0.911 263 Q CB 0.503 29.245 28.738 0.007 0.000 1.035 263 Q HN 0.771 nan 8.270 nan 0.000 0.541 264 A N 0.538 123.362 122.820 0.008 0.000 2.356 264 A HA 0.726 5.046 4.320 -0.000 0.000 0.323 264 A C -2.558 175.023 177.584 -0.004 0.000 1.119 264 A CA -1.729 50.308 52.037 0.001 0.000 0.790 264 A CB 0.607 19.607 19.000 0.000 0.000 1.273 264 A HN 0.022 nan 8.150 nan 0.000 0.452 265 P HA 0.265 nan 4.420 nan 0.000 0.268 265 P C -0.817 176.459 177.300 -0.040 0.000 1.205 265 P CA 0.108 63.190 63.100 -0.030 0.000 0.771 265 P CB 0.829 32.504 31.700 -0.041 0.000 0.858 266 V N 4.299 124.173 119.914 -0.067 0.000 2.577 266 V HA 0.419 4.538 4.120 -0.000 0.000 0.303 266 V C -0.575 175.474 176.094 -0.076 0.000 1.042 266 V CA -0.955 61.295 62.300 -0.085 0.000 0.872 266 V CB 1.626 33.359 31.823 -0.150 0.000 0.998 266 V HN 0.348 nan 8.190 nan 0.000 0.423 267 R N 4.234 124.717 120.500 -0.029 0.000 2.490 267 R HA 0.651 4.991 4.340 -0.000 0.000 0.280 267 R C -0.803 175.540 176.300 0.071 0.000 1.077 267 R CA -0.142 55.963 56.100 0.008 0.000 1.065 267 R CB 1.335 31.643 30.300 0.013 0.000 1.003 267 R HN 0.572 nan 8.270 nan 0.000 0.470 268 V N 0.332 120.338 119.914 0.153 0.000 3.087 268 V HA 0.206 4.326 4.120 -0.000 0.000 0.306 268 V C -0.082 176.152 176.094 0.234 0.000 1.187 268 V CA -0.866 61.592 62.300 0.264 0.000 0.999 268 V CB 2.450 34.552 31.823 0.466 0.000 1.049 268 V HN 0.827 nan 8.190 nan 0.000 0.431 269 S N 3.787 119.605 115.700 0.197 0.000 2.545 269 S HA 0.699 5.169 4.470 -0.000 0.000 0.275 269 S C -0.510 174.065 174.600 -0.040 0.000 1.299 269 S CA -0.322 57.928 58.200 0.082 0.000 1.048 269 S CB 0.245 63.487 63.200 0.069 0.000 0.938 269 S HN 0.737 nan 8.310 nan 0.000 0.496 270 M N 5.179 124.686 119.600 -0.155 0.000 2.267 270 M HA 0.470 4.950 4.480 -0.000 0.000 0.289 270 M C -1.710 174.451 176.300 -0.232 0.000 1.043 270 M CA -0.307 54.723 55.300 -0.450 0.000 0.928 270 M CB 1.484 33.710 32.600 -0.624 0.000 1.613 270 M HN 0.863 nan 8.290 nan 0.000 0.450 271 Q N 2.947 122.636 119.800 -0.186 0.000 2.522 271 Q HA 0.522 4.862 4.340 -0.000 0.000 0.285 271 Q C -1.886 174.090 176.000 -0.040 0.000 0.982 271 Q CA -1.251 54.513 55.803 -0.064 0.000 0.805 271 Q CB 1.698 30.448 28.738 0.021 0.000 1.457 271 Q HN 0.572 nan 8.270 nan 0.000 0.394 272 L N 1.601 122.798 121.223 -0.043 0.000 2.380 272 L HA 0.468 4.808 4.340 -0.000 0.000 0.273 272 L C -0.131 176.719 176.870 -0.033 0.000 1.138 272 L CA 0.571 55.384 54.840 -0.046 0.000 0.832 272 L CB 0.757 42.786 42.059 -0.049 0.000 1.124 272 L HN 0.683 nan 8.230 nan 0.000 0.454 273 R N 2.874 123.352 120.500 -0.036 0.000 2.561 273 R HA 0.499 4.839 4.340 -0.000 0.000 0.297 273 R C -0.776 175.479 176.300 -0.075 0.000 0.969 273 R CA -0.798 55.248 56.100 -0.090 0.000 0.879 273 R CB 1.117 31.309 30.300 -0.181 0.000 1.178 273 R HN 0.609 nan 8.270 nan 0.000 0.445 274 R N 5.858 126.305 120.500 -0.089 0.000 2.215 274 R HA 0.314 4.654 4.340 -0.000 0.000 0.336 274 R C -2.082 174.163 176.300 -0.093 0.000 0.996 274 R CA -1.941 54.115 56.100 -0.074 0.000 0.847 274 R CB 1.217 31.476 30.300 -0.069 0.000 1.127 274 R HN 0.430 nan 8.270 nan 0.000 0.465 275 P HA -0.205 nan 4.420 nan 0.000 0.215 275 P C 0.991 178.244 177.300 -0.079 0.000 1.157 275 P CA 1.560 64.607 63.100 -0.088 0.000 0.868 275 P CB 0.202 31.859 31.700 -0.072 0.000 0.788 276 S N -0.828 114.831 115.700 -0.070 0.000 2.493 276 S HA -0.160 4.310 4.470 -0.000 0.000 0.243 276 S C 0.939 175.497 174.600 -0.070 0.000 0.991 276 S CA 1.625 59.786 58.200 -0.066 0.000 0.957 276 S CB -1.074 62.087 63.200 -0.064 0.000 0.756 276 S HN 0.272 nan 8.310 nan 0.000 0.521 277 D N -1.129 119.224 120.400 -0.077 0.000 2.583 277 D HA 0.146 4.786 4.640 -0.000 0.000 0.282 277 D C 0.537 176.788 176.300 -0.082 0.000 1.485 277 D CA -0.387 53.568 54.000 -0.075 0.000 0.834 277 D CB -0.780 39.972 40.800 -0.080 0.000 1.258 277 D HN 0.291 nan 8.370 nan 0.000 0.470 278 R N -0.647 119.794 120.500 -0.100 0.000 3.997 278 R HA -0.264 4.076 4.340 -0.000 0.000 0.431 278 R C 0.155 176.376 176.300 -0.133 0.000 1.066 278 R CA 1.540 57.561 56.100 -0.131 0.000 1.382 278 R CB -1.893 28.339 30.300 -0.113 0.000 1.978 278 R HN 0.360 nan 8.270 nan 0.000 0.550 279 E N 1.698 121.838 120.200 -0.100 0.000 2.565 279 E HA 0.065 4.414 4.350 -0.000 0.000 0.268 279 E C -0.622 175.922 176.600 -0.093 0.000 1.000 279 E CA 0.994 57.344 56.400 -0.082 0.000 0.964 279 E CB 0.391 30.049 29.700 -0.071 0.000 0.955 279 E HN 0.303 nan 8.360 nan 0.000 0.459 280 L N 3.110 124.293 121.223 -0.067 0.000 2.431 280 L HA 0.388 4.728 4.340 -0.000 0.000 0.266 280 L C 0.103 176.959 176.870 -0.023 0.000 0.978 280 L CA -0.994 53.815 54.840 -0.052 0.000 0.822 280 L CB 2.071 44.105 42.059 -0.041 0.000 1.310 280 L HN 0.723 nan 8.230 nan 0.000 0.409 281 S N 0.274 115.964 115.700 -0.016 0.000 2.641 281 S HA 0.236 4.705 4.470 -0.000 0.000 0.261 281 S C -0.058 174.543 174.600 0.002 0.000 1.257 281 S CA -0.643 57.551 58.200 -0.010 0.000 0.983 281 S CB 1.112 64.303 63.200 -0.015 0.000 0.990 281 S HN 0.687 nan 8.310 nan 0.000 0.572 282 E N 2.312 122.514 120.200 0.003 0.000 2.324 282 E HA 0.185 4.535 4.350 -0.000 0.000 0.271 282 E C -1.959 174.646 176.600 0.007 0.000 1.028 282 E CA -2.007 54.398 56.400 0.009 0.000 0.890 282 E CB 0.359 30.064 29.700 0.009 0.000 1.004 282 E HN 0.460 nan 8.360 nan 0.000 0.431 283 P HA -0.057 nan 4.420 nan 0.000 0.269 283 P C -0.571 176.732 177.300 0.006 0.000 1.211 283 P CA 0.432 63.538 63.100 0.009 0.000 0.781 283 P CB 0.661 32.377 31.700 0.026 0.000 0.877 284 M N 1.152 120.751 119.600 -0.002 0.000 2.327 284 M HA 0.190 4.670 4.480 -0.000 0.000 0.298 284 M C -0.494 175.825 176.300 0.032 0.000 1.065 284 M CA -0.803 54.504 55.300 0.012 0.000 0.916 284 M CB 2.245 34.853 32.600 0.013 0.000 1.630 284 M HN 0.243 nan 8.290 nan 0.000 0.442 285 E N 2.424 122.644 120.200 0.034 0.000 2.351 285 E HA 0.194 4.544 4.350 -0.000 0.000 0.266 285 E C -1.340 175.295 176.600 0.059 0.000 1.031 285 E CA 0.520 56.946 56.400 0.042 0.000 0.911 285 E CB 0.183 29.887 29.700 0.007 0.000 0.986 285 E HN 0.307 nan 8.360 nan 0.000 0.446 286 F N 2.137 122.053 119.950 -0.056 0.000 2.495 286 F HA 0.273 4.800 4.527 -0.000 0.000 0.327 286 F C -0.471 175.268 175.800 -0.103 0.000 1.103 286 F CA -0.717 57.233 58.000 -0.084 0.000 0.949 286 F CB 1.552 40.496 39.000 -0.093 0.000 1.142 286 F HN 0.263 nan 8.300 nan 0.000 0.457 287 Q N 5.600 124.983 119.800 -0.695 0.000 2.413 287 Q HA 0.269 4.609 4.340 -0.000 0.000 0.258 287 Q C -1.503 174.243 176.000 -0.424 0.000 1.037 287 Q CA -0.687 54.878 55.803 -0.397 0.000 0.764 287 Q CB 0.769 29.328 28.738 -0.299 0.000 1.217 287 Q HN 0.723 nan 8.270 nan 0.000 0.490 288 Y N 2.515 122.757 120.300 -0.096 0.000 2.385 288 Y HA 0.289 4.839 4.550 -0.000 0.000 0.346 288 Y C 0.206 176.042 175.900 -0.106 0.000 1.270 288 Y CA 0.589 58.661 58.100 -0.047 0.000 1.472 288 Y CB 0.607 38.926 38.460 -0.235 0.000 1.354 288 Y HN 0.520 nan 8.280 nan 0.000 0.611 289 L N 2.112 123.425 121.223 0.149 0.000 2.600 289 L HA 0.469 4.809 4.340 -0.000 0.000 0.257 289 L C -2.819 174.098 176.870 0.079 0.000 1.048 289 L CA -2.285 52.590 54.840 0.058 0.000 0.869 289 L CB 2.689 44.750 42.059 0.003 0.000 1.482 289 L HN 0.341 nan 8.230 nan 0.000 0.408 290 P HA 0.233 nan 4.420 nan 0.000 0.296 290 P C -1.895 175.426 177.300 0.035 0.000 1.306 290 P CA -0.275 62.850 63.100 0.042 0.000 0.818 290 P CB 1.542 33.258 31.700 0.026 0.000 0.969 291 D N 0.000 120.424 120.400 0.040 0.000 6.856 291 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 291 D CA 0.000 54.020 54.000 0.033 0.000 0.868 291 D CB 0.000 40.826 40.800 0.044 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683