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 3oq6_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGCIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.025 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 T N -1.316 113.217 114.554 -0.036 0.000 2.990 2 T HA 0.555 4.904 4.350 -0.001 0.000 0.250 2 T C 0.966 175.627 174.700 -0.066 0.000 1.041 2 T CA 0.487 62.544 62.100 -0.071 0.000 1.010 2 T CB -0.193 68.600 68.868 -0.125 0.000 1.003 2 T HN 1.529 nan 8.240 nan 0.000 0.499 3 A N 1.039 123.834 122.820 -0.042 0.000 2.540 3 A HA 0.511 4.830 4.320 -0.001 0.000 0.239 3 A C 1.774 179.334 177.584 -0.039 0.000 1.061 3 A CA 0.405 52.420 52.037 -0.037 0.000 0.758 3 A CB -1.114 17.872 19.000 -0.023 0.000 0.991 3 A HN 1.509 nan 8.150 nan 0.000 0.502 4 G N 1.639 110.414 108.800 -0.042 0.000 2.184 4 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.264 4 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.264 4 G C 0.208 175.083 174.900 -0.042 0.000 0.975 4 G CA 0.988 46.064 45.100 -0.039 0.000 0.642 4 G HN 0.901 nan 8.290 nan 0.000 0.536 5 K N -0.070 120.298 120.400 -0.052 0.000 2.208 5 K HA 0.650 4.969 4.320 -0.001 0.000 0.247 5 K C 0.330 176.890 176.600 -0.068 0.000 0.953 5 K CA -1.041 55.214 56.287 -0.053 0.000 0.837 5 K CB 2.738 35.206 32.500 -0.053 0.000 1.131 5 K HN 0.017 nan 8.250 nan 0.000 0.431 6 V N 3.260 123.141 119.914 -0.055 0.000 2.599 6 V HA -0.001 4.118 4.120 -0.001 0.000 0.300 6 V C 0.336 176.380 176.094 -0.084 0.000 1.034 6 V CA 0.366 62.632 62.300 -0.057 0.000 1.115 6 V CB -0.157 31.649 31.823 -0.029 0.000 0.934 6 V HN 0.550 nan 8.190 nan 0.000 0.485 7 I N 5.548 126.047 120.570 -0.119 0.000 2.359 7 I HA 0.368 4.537 4.170 -0.001 0.000 0.294 7 I C 0.279 176.349 176.117 -0.079 0.000 0.987 7 I CA -0.518 60.677 61.300 -0.176 0.000 1.225 7 I CB 1.283 39.032 38.000 -0.418 0.000 1.366 7 I HN 0.536 nan 8.210 nan 0.000 0.466 8 K N 6.038 126.412 120.400 -0.043 0.000 2.211 8 K HA 0.558 4.878 4.320 -0.001 0.000 0.275 8 K C -0.743 175.885 176.600 0.047 0.000 1.024 8 K CA -0.437 55.861 56.287 0.019 0.000 0.887 8 K CB 1.338 33.855 32.500 0.029 0.000 1.084 8 K HN 0.792 nan 8.250 nan 0.000 0.463 9 C N 0.014 119.374 119.300 0.099 0.000 3.336 9 C HA 0.523 4.982 4.460 -0.001 0.000 0.339 9 C C -0.981 174.109 174.990 0.166 0.000 1.468 9 C CA -1.297 57.815 59.018 0.156 0.000 1.287 9 C CB 1.042 28.938 27.740 0.261 0.000 1.682 9 C HN 0.839 nan 8.230 nan 0.000 0.451 10 K N 0.951 121.470 120.400 0.198 0.000 2.205 10 K HA 0.709 5.028 4.320 -0.001 0.000 0.279 10 K C -0.268 176.503 176.600 0.286 0.000 1.027 10 K CA 0.255 56.686 56.287 0.241 0.000 0.932 10 K CB 1.142 33.821 32.500 0.298 0.000 1.032 10 K HN 1.185 nan 8.250 nan 0.000 0.466 11 A N 2.027 125.025 122.820 0.296 0.000 2.594 11 A HA 0.718 5.037 4.320 -0.001 0.000 0.291 11 A C -1.690 176.080 177.584 0.311 0.000 1.105 11 A CA -0.797 51.434 52.037 0.323 0.000 0.694 11 A CB 1.639 20.676 19.000 0.062 0.000 1.291 11 A HN 0.691 nan 8.150 nan 0.000 0.410 12 A N 0.769 123.800 122.820 0.351 0.000 2.280 12 A HA 0.597 4.916 4.320 -0.001 0.000 0.320 12 A C -0.582 177.083 177.584 0.134 0.000 1.366 12 A CA -0.330 51.789 52.037 0.137 0.000 0.938 12 A CB -0.128 18.801 19.000 -0.119 0.000 1.157 12 A HN 1.145 nan 8.150 nan 0.000 0.536 13 V N 3.526 123.462 119.914 0.037 0.000 2.439 13 V HA 0.282 4.401 4.120 -0.001 0.000 0.282 13 V C -0.189 175.808 176.094 -0.161 0.000 1.039 13 V CA -0.456 61.723 62.300 -0.202 0.000 0.913 13 V CB 1.368 32.874 31.823 -0.528 0.000 0.983 13 V HN 0.763 nan 8.190 nan 0.000 0.460 14 L N 4.887 126.002 121.223 -0.180 0.000 2.264 14 L HA 0.407 4.746 4.340 -0.001 0.000 0.287 14 L C 0.093 176.817 176.870 -0.243 0.000 1.039 14 L CA 0.288 54.998 54.840 -0.217 0.000 0.829 14 L CB 0.723 42.644 42.059 -0.229 0.000 1.211 14 L HN 0.730 nan 8.230 nan 0.000 0.427 15 W N 2.901 124.162 121.300 -0.065 0.000 2.523 15 W HA 0.096 4.756 4.660 -0.001 0.000 0.278 15 W C 0.678 177.171 176.519 -0.044 0.000 1.236 15 W CA 0.341 57.665 57.345 -0.034 0.000 1.306 15 W CB 0.319 29.761 29.460 -0.030 0.000 1.101 15 W HN 0.578 nan 8.180 nan 0.000 0.577 16 E N 0.077 120.345 120.200 0.114 0.000 2.423 16 E HA 0.169 4.518 4.350 -0.001 0.000 0.280 16 E C -0.954 175.616 176.600 -0.050 0.000 1.030 16 E CA -1.013 55.410 56.400 0.038 0.000 0.812 16 E CB 0.911 30.644 29.700 0.055 0.000 1.313 16 E HN 0.100 nan 8.360 nan 0.000 0.456 17 E N 1.398 121.567 120.200 -0.051 0.000 2.404 17 E HA 0.118 4.467 4.350 -0.001 0.000 0.261 17 E C -0.632 175.915 176.600 -0.088 0.000 1.074 17 E CA -0.460 55.891 56.400 -0.081 0.000 0.917 17 E CB 0.541 30.211 29.700 -0.050 0.000 0.965 17 E HN 0.579 nan 8.360 nan 0.000 0.433 18 K N 0.557 120.888 120.400 -0.114 0.000 3.117 18 K HA -0.154 4.165 4.320 -0.001 0.000 0.269 18 K C -0.848 175.686 176.600 -0.110 0.000 1.098 18 K CA 0.774 57.003 56.287 -0.097 0.000 0.785 18 K CB -1.029 31.439 32.500 -0.054 0.000 1.242 18 K HN 0.496 nan 8.250 nan 0.000 0.491 19 K N -0.371 119.929 120.400 -0.167 0.000 2.482 19 K HA 0.461 4.780 4.320 -0.001 0.000 0.257 19 K C -2.696 173.745 176.600 -0.264 0.000 0.969 19 K CA -2.230 53.964 56.287 -0.157 0.000 0.842 19 K CB 1.455 33.894 32.500 -0.102 0.000 1.359 19 K HN -0.259 nan 8.250 nan 0.000 0.441 20 P HA 0.076 nan 4.420 nan 0.000 0.268 20 P C -0.420 176.712 177.300 -0.280 0.000 1.208 20 P CA 0.009 62.978 63.100 -0.217 0.000 0.777 20 P CB 0.186 31.837 31.700 -0.083 0.000 0.875 21 F N 0.007 119.845 119.950 -0.187 0.000 2.563 21 F HA 0.104 4.630 4.527 -0.002 0.000 0.363 21 F C 1.525 177.274 175.800 -0.086 0.000 1.123 21 F CA 0.589 58.489 58.000 -0.167 0.000 1.307 21 F CB 0.123 38.960 39.000 -0.271 0.000 1.115 21 F HN 0.100 nan 8.300 nan 0.000 0.592 22 S N 4.208 120.007 115.700 0.165 0.000 2.422 22 S HA 0.523 4.992 4.470 -0.001 0.000 0.298 22 S C -0.438 174.237 174.600 0.124 0.000 1.118 22 S CA -0.695 57.607 58.200 0.169 0.000 1.083 22 S CB -0.241 63.170 63.200 0.352 0.000 0.971 22 S HN 0.450 nan 8.310 nan 0.000 0.478 23 I N 6.103 126.706 120.570 0.054 0.000 2.291 23 I HA 0.361 4.530 4.170 -0.001 0.000 0.292 23 I C 0.422 176.589 176.117 0.082 0.000 1.064 23 I CA 0.025 61.336 61.300 0.018 0.000 1.269 23 I CB 0.192 38.127 38.000 -0.108 0.000 1.418 23 I HN 0.722 nan 8.210 nan 0.000 0.485 24 E N 4.333 124.609 120.200 0.127 0.000 2.456 24 E HA 0.381 4.730 4.350 -0.001 0.000 0.278 24 E C -1.257 175.428 176.600 0.142 0.000 1.034 24 E CA -1.087 55.395 56.400 0.136 0.000 0.846 24 E CB 1.144 30.945 29.700 0.168 0.000 1.460 24 E HN 0.392 nan 8.360 nan 0.000 0.463 25 E N 1.019 121.297 120.200 0.130 0.000 2.316 25 E HA 0.330 4.679 4.350 -0.001 0.000 0.275 25 E C -0.465 176.208 176.600 0.121 0.000 1.029 25 E CA -0.672 55.800 56.400 0.121 0.000 0.871 25 E CB 1.256 31.016 29.700 0.101 0.000 1.022 25 E HN 0.447 nan 8.360 nan 0.000 0.418 26 V N 0.751 120.734 119.914 0.114 0.000 3.046 26 V HA 0.573 4.692 4.120 -0.001 0.000 0.316 26 V C -0.709 175.455 176.094 0.118 0.000 1.104 26 V CA -0.927 61.439 62.300 0.111 0.000 1.006 26 V CB 1.880 33.750 31.823 0.079 0.000 1.058 26 V HN 0.712 nan 8.190 nan 0.000 0.440 27 E N 1.036 121.311 120.200 0.125 0.000 2.166 27 E HA 0.643 4.992 4.350 -0.001 0.000 0.275 27 E C -1.417 175.264 176.600 0.134 0.000 0.941 27 E CA -0.724 55.735 56.400 0.099 0.000 0.784 27 E CB 2.273 32.016 29.700 0.070 0.000 1.115 27 E HN 0.623 nan 8.360 nan 0.000 0.399 28 V N 2.733 122.698 119.914 0.085 0.000 2.350 28 V HA 0.399 4.518 4.120 -0.001 0.000 0.285 28 V C 0.280 176.350 176.094 -0.039 0.000 1.014 28 V CA -0.783 61.547 62.300 0.049 0.000 0.831 28 V CB 1.137 33.016 31.823 0.093 0.000 1.000 28 V HN 0.808 nan 8.190 nan 0.000 0.433 29 A N 8.417 131.196 122.820 -0.068 0.000 2.406 29 A HA 0.644 4.963 4.320 -0.001 0.000 0.243 29 A C -2.069 175.470 177.584 -0.074 0.000 1.082 29 A CA -0.956 51.042 52.037 -0.064 0.000 0.786 29 A CB -0.130 18.833 19.000 -0.062 0.000 1.029 29 A HN 0.636 nan 8.150 nan 0.000 0.495 30 P HA 0.243 nan 4.420 nan 0.000 0.272 30 P C -2.721 174.545 177.300 -0.056 0.000 1.240 30 P CA -1.335 61.729 63.100 -0.060 0.000 0.791 30 P CB -0.391 31.278 31.700 -0.052 0.000 0.978 31 P HA 0.175 nan 4.420 nan 0.000 0.276 31 P C -0.124 177.146 177.300 -0.050 0.000 1.230 31 P CA 0.132 63.203 63.100 -0.048 0.000 0.776 31 P CB 0.876 32.554 31.700 -0.038 0.000 0.888 32 K N 1.536 121.907 120.400 -0.049 0.000 2.440 32 K HA 0.508 4.827 4.320 -0.001 0.000 0.252 32 K C 0.548 177.114 176.600 -0.057 0.000 1.044 32 K CA -0.759 55.501 56.287 -0.046 0.000 0.962 32 K CB 0.195 32.673 32.500 -0.036 0.000 1.269 32 K HN 0.478 nan 8.250 nan 0.000 0.505 33 A N 0.832 123.616 122.820 -0.061 0.000 2.565 33 A HA -0.000 4.319 4.320 -0.001 0.000 0.237 33 A C -0.456 177.093 177.584 -0.059 0.000 1.053 33 A CA 0.454 52.412 52.037 -0.131 0.000 0.755 33 A CB -0.838 18.114 19.000 -0.080 0.000 0.980 33 A HN 0.911 nan 8.150 nan 0.000 0.506 34 H N -0.659 118.394 119.070 -0.028 0.000 2.899 34 H HA -0.149 4.407 4.556 -0.001 0.000 0.282 34 H C -0.103 175.204 175.328 -0.035 0.000 1.198 34 H CA 1.491 57.522 56.048 -0.030 0.000 1.140 34 H CB -1.574 28.169 29.762 -0.031 0.000 1.317 34 H HN 0.856 nan 8.280 nan 0.000 0.375 35 E N -0.171 120.038 120.200 0.014 0.000 2.299 35 E HA 0.687 5.036 4.350 -0.001 0.000 0.265 35 E C -0.616 175.976 176.600 -0.012 0.000 0.911 35 E CA -1.130 55.269 56.400 -0.003 0.000 0.789 35 E CB 3.150 32.835 29.700 -0.025 0.000 1.246 35 E HN -0.009 nan 8.360 nan 0.000 0.427 36 V N 1.636 121.547 119.914 -0.006 0.000 2.577 36 V HA 0.402 4.521 4.120 -0.001 0.000 0.303 36 V C -0.591 175.509 176.094 0.009 0.000 1.042 36 V CA -0.788 61.513 62.300 0.001 0.000 0.872 36 V CB 1.802 33.628 31.823 0.006 0.000 0.998 36 V HN 0.542 nan 8.190 nan 0.000 0.423 37 R N 4.357 124.867 120.500 0.017 0.000 2.294 37 R HA 0.751 5.090 4.340 -0.001 0.000 0.319 37 R C -1.278 175.068 176.300 0.076 0.000 0.984 37 R CA -0.430 55.699 56.100 0.048 0.000 0.861 37 R CB 1.029 31.353 30.300 0.040 0.000 1.104 37 R HN 0.727 nan 8.270 nan 0.000 0.451 38 I N 3.798 124.415 120.570 0.078 0.000 2.433 38 I HA 0.274 4.443 4.170 -0.001 0.000 0.292 38 I C -0.260 175.808 176.117 -0.082 0.000 1.001 38 I CA -0.859 60.447 61.300 0.009 0.000 1.119 38 I CB 2.017 40.001 38.000 -0.027 0.000 1.289 38 I HN 0.458 nan 8.210 nan 0.000 0.438 39 K N 6.875 127.149 120.400 -0.211 0.000 2.285 39 K HA 0.346 4.665 4.320 -0.001 0.000 0.286 39 K C -0.457 175.842 176.600 -0.503 0.000 1.072 39 K CA -0.656 55.240 56.287 -0.651 0.000 0.913 39 K CB 0.577 32.754 32.500 -0.539 0.000 1.067 39 K HN 0.436 nan 8.250 nan 0.000 0.479 40 M N 3.810 122.989 119.600 -0.703 0.000 2.233 40 M HA 0.043 4.522 4.480 -0.001 0.000 0.350 40 M C 0.784 176.802 176.300 -0.470 0.000 1.176 40 M CA 0.025 54.929 55.300 -0.660 0.000 1.150 40 M CB 1.196 33.128 32.600 -1.112 0.000 1.530 40 M HN 0.459 nan 8.290 nan 0.000 0.459 41 V N 0.954 120.807 119.914 -0.102 0.000 3.013 41 V HA 0.453 4.572 4.120 -0.001 0.000 0.238 41 V C 0.415 176.685 176.094 0.292 0.000 1.161 41 V CA 0.778 63.133 62.300 0.091 0.000 1.170 41 V CB 0.736 32.571 31.823 0.020 0.000 0.917 41 V HN 0.912 nan 8.190 nan 0.000 0.478 42 A N -0.922 122.050 122.820 0.253 0.000 2.574 42 A HA 0.745 5.064 4.320 -0.001 0.000 0.297 42 A C -0.746 176.973 177.584 0.225 0.000 1.062 42 A CA -0.142 52.017 52.037 0.203 0.000 0.686 42 A CB 2.094 21.145 19.000 0.086 0.000 1.285 42 A HN 0.041 nan 8.150 nan 0.000 0.403 43 T N 0.354 115.024 114.554 0.193 0.000 2.952 43 T HA 0.642 4.991 4.350 -0.001 0.000 0.305 43 T C 0.147 174.929 174.700 0.137 0.000 1.064 43 T CA 0.345 62.573 62.100 0.214 0.000 1.008 43 T CB 1.197 70.309 68.868 0.406 0.000 1.078 43 T HN 1.636 nan 8.240 nan 0.000 0.459 44 G N 2.843 111.699 108.800 0.093 0.000 2.476 44 G HA2 0.622 4.581 3.960 -0.001 0.000 0.286 44 G HA3 0.622 4.581 3.960 -0.001 0.000 0.286 44 G C -0.385 174.549 174.900 0.057 0.000 1.177 44 G CA -0.706 44.415 45.100 0.036 0.000 0.870 44 G HN 0.837 nan 8.290 nan 0.000 0.528 45 I N 1.073 121.609 120.570 -0.057 0.000 2.287 45 I HA 0.178 4.347 4.170 -0.001 0.000 0.290 45 I C 0.323 176.347 176.117 -0.156 0.000 1.069 45 I CA -0.395 60.794 61.300 -0.184 0.000 1.237 45 I CB 0.820 38.490 38.000 -0.549 0.000 1.418 45 I HN 0.319 nan 8.210 nan 0.000 0.481 46 C N 6.235 125.502 119.300 -0.056 0.000 2.370 46 C HA 0.341 4.800 4.460 -0.001 0.000 0.354 46 C C 2.043 177.040 174.990 0.012 0.000 1.218 46 C CA -0.601 58.415 59.018 -0.003 0.000 2.154 46 C CB 1.198 28.966 27.740 0.047 0.000 2.391 46 C HN 0.944 nan 8.230 nan 0.000 0.540 47 R N 2.379 122.852 120.500 -0.045 0.000 2.127 47 R HA -0.073 4.267 4.340 -0.001 0.000 0.238 47 R C 2.078 178.181 176.300 -0.329 0.000 1.134 47 R CA 2.423 58.425 56.100 -0.164 0.000 0.975 47 R CB -0.578 29.618 30.300 -0.174 0.000 0.865 47 R HN 0.835 nan 8.270 nan 0.000 0.447 48 S N 0.713 116.339 115.700 -0.123 0.000 2.399 48 S HA -0.107 4.362 4.470 -0.001 0.000 0.231 48 S C 1.144 175.836 174.600 0.154 0.000 1.022 48 S CA 1.322 59.504 58.200 -0.030 0.000 0.983 48 S CB -0.267 62.942 63.200 0.015 0.000 0.803 48 S HN 0.456 nan 8.310 nan 0.000 0.480 49 D N 1.263 121.851 120.400 0.313 0.000 2.117 49 D HA -0.138 4.501 4.640 -0.001 0.000 0.197 49 D C 1.612 178.171 176.300 0.432 0.000 0.987 49 D CA 1.224 55.462 54.000 0.396 0.000 0.829 49 D CB -0.407 40.799 40.800 0.677 0.000 0.961 49 D HN 0.388 nan 8.370 nan 0.000 0.460 50 D N -0.098 120.578 120.400 0.461 0.000 2.178 50 D HA -0.169 4.470 4.640 -0.001 0.000 0.201 50 D C 1.847 178.293 176.300 0.244 0.000 0.980 50 D CA 0.951 55.194 54.000 0.405 0.000 0.842 50 D CB 0.074 41.070 40.800 0.327 0.000 0.948 50 D HN 0.134 nan 8.370 nan 0.000 0.472 51 H N -0.509 118.656 119.070 0.159 0.000 2.422 51 H HA -0.065 4.490 4.556 -0.002 0.000 0.298 51 H C 2.287 177.640 175.328 0.042 0.000 1.098 51 H CA 1.010 57.111 56.048 0.089 0.000 1.315 51 H CB -0.570 29.244 29.762 0.087 0.000 1.382 51 H HN 0.140 nan 8.280 nan 0.000 0.523 52 V N 0.286 120.282 119.914 0.135 0.000 2.295 52 V HA -0.197 3.922 4.120 -0.001 0.000 0.246 52 V C 2.711 178.779 176.094 -0.044 0.000 1.049 52 V CA 1.374 63.667 62.300 -0.011 0.000 1.024 52 V CB -0.686 31.016 31.823 -0.202 0.000 0.648 52 V HN 0.206 nan 8.190 nan 0.000 0.447 53 V N -0.125 119.758 119.914 -0.051 0.000 2.343 53 V HA -0.222 3.897 4.120 -0.001 0.000 0.247 53 V C 2.382 178.439 176.094 -0.061 0.000 1.051 53 V CA 2.370 64.585 62.300 -0.143 0.000 1.036 53 V CB -0.725 30.959 31.823 -0.232 0.000 0.654 53 V HN 0.557 nan 8.190 nan 0.000 0.451 54 S N -0.614 115.100 115.700 0.025 0.000 2.527 54 S HA 0.231 4.700 4.470 -0.001 0.000 0.222 54 S C 1.711 176.322 174.600 0.018 0.000 0.985 54 S CA 0.843 59.065 58.200 0.036 0.000 0.921 54 S CB 0.367 63.627 63.200 0.099 0.000 0.772 54 S HN 0.953 nan 8.310 nan 0.000 0.529 55 G N 0.932 109.740 108.800 0.013 0.000 2.179 55 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.260 55 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.260 55 G C 0.858 175.754 174.900 -0.006 0.000 0.977 55 G CA 0.792 45.892 45.100 0.000 0.000 0.641 55 G HN 0.447 nan 8.290 nan 0.000 0.533 56 T N 0.044 114.592 114.554 -0.010 0.000 2.720 56 T HA 0.103 4.452 4.350 -0.001 0.000 0.268 56 T C 1.195 175.846 174.700 -0.082 0.000 1.037 56 T CA 1.165 63.204 62.100 -0.101 0.000 1.144 56 T CB 0.025 68.725 68.868 -0.281 0.000 0.864 56 T HN 0.344 nan 8.240 nan 0.000 0.444 57 L N 1.540 122.767 121.223 0.007 0.000 2.307 57 L HA 0.471 4.810 4.340 -0.001 0.000 0.284 57 L C -0.879 176.019 176.870 0.046 0.000 1.023 57 L CA -0.813 54.057 54.840 0.050 0.000 0.810 57 L CB 2.053 44.199 42.059 0.145 0.000 1.231 57 L HN -0.088 nan 8.230 nan 0.000 0.423 58 V N 2.547 122.484 119.914 0.038 0.000 2.370 58 V HA 0.535 4.654 4.120 -0.001 0.000 0.279 58 V C 0.075 176.197 176.094 0.047 0.000 1.029 58 V CA -0.171 62.145 62.300 0.026 0.000 0.870 58 V CB 1.545 33.375 31.823 0.011 0.000 0.984 58 V HN 0.811 nan 8.190 nan 0.000 0.451 59 T N 5.986 120.560 114.554 0.033 0.000 2.889 59 T HA 0.527 4.876 4.350 -0.001 0.000 0.315 59 T C -2.962 171.704 174.700 -0.058 0.000 1.291 59 T CA -1.311 60.814 62.100 0.041 0.000 1.028 59 T CB 2.240 71.219 68.868 0.185 0.000 1.235 59 T HN 0.409 nan 8.240 nan 0.000 0.491 60 P HA 0.370 nan 4.420 nan 0.000 0.268 60 P C -0.937 176.147 177.300 -0.359 0.000 1.204 60 P CA -0.113 62.738 63.100 -0.415 0.000 0.768 60 P CB 0.315 31.491 31.700 -0.874 0.000 0.842 61 L N 4.884 126.023 121.223 -0.139 0.000 2.333 61 L HA 0.579 4.918 4.340 -0.001 0.000 0.269 61 L C -1.950 175.049 176.870 0.215 0.000 1.010 61 L CA -2.377 52.485 54.840 0.037 0.000 0.818 61 L CB 1.669 43.738 42.059 0.016 0.000 1.306 61 L HN 0.261 nan 8.230 nan 0.000 0.430 62 P HA 0.205 nan 4.420 nan 0.000 0.274 62 P C -1.096 176.222 177.300 0.030 0.000 1.237 62 P CA -0.198 62.909 63.100 0.012 0.000 0.793 62 P CB 2.262 33.843 31.700 -0.197 0.000 0.977 63 V N 2.468 122.318 119.914 -0.107 0.000 3.012 63 V HA 0.400 4.519 4.120 -0.001 0.000 0.307 63 V C -0.752 175.262 176.094 -0.133 0.000 1.166 63 V CA -1.067 61.207 62.300 -0.044 0.000 0.974 63 V CB 2.209 34.030 31.823 -0.003 0.000 1.040 63 V HN 0.348 nan 8.190 nan 0.000 0.428 64 I N 5.762 126.240 120.570 -0.154 0.000 2.291 64 I HA 0.566 4.735 4.170 -0.001 0.000 0.290 64 I C 0.788 176.882 176.117 -0.040 0.000 1.050 64 I CA 0.019 61.216 61.300 -0.171 0.000 1.245 64 I CB 1.237 38.925 38.000 -0.519 0.000 1.405 64 I HN 0.809 nan 8.210 nan 0.000 0.478 65 A N 4.948 127.753 122.820 -0.024 0.000 2.336 65 A HA 0.871 5.190 4.320 -0.001 0.000 0.278 65 A C 0.572 177.816 177.584 -0.568 0.000 1.371 65 A CA 0.129 52.019 52.037 -0.246 0.000 0.842 65 A CB 0.016 18.839 19.000 -0.295 0.000 1.363 65 A HN 0.978 nan 8.150 nan 0.000 0.517 66 G N -1.749 106.516 108.800 -0.892 0.000 3.209 66 G HA2 0.242 4.201 3.960 -0.001 0.000 0.686 66 G HA3 0.242 4.201 3.960 -0.001 0.000 0.686 66 G C -0.290 174.532 174.900 -0.130 0.000 1.065 66 G CA 0.345 44.696 45.100 -1.247 0.000 0.812 66 G HN 2.193 nan 8.290 nan 0.000 0.573 67 H N 0.202 119.189 119.070 -0.139 0.000 3.787 67 H HA 0.306 4.861 4.556 -0.002 0.000 0.262 67 H C 0.172 175.534 175.328 0.056 0.000 1.181 67 H CA 0.502 56.537 56.048 -0.022 0.000 1.159 67 H CB 0.804 30.484 29.762 -0.137 0.000 1.563 67 H HN 0.622 nan 8.280 nan 0.000 0.699 68 E N 1.531 121.537 120.200 -0.323 0.000 2.149 68 E HA 0.635 4.984 4.350 -0.001 0.000 0.255 68 E C -1.180 175.417 176.600 -0.005 0.000 0.888 68 E CA -0.590 55.728 56.400 -0.137 0.000 0.742 68 E CB 0.951 30.506 29.700 -0.241 0.000 1.164 68 E HN 0.497 nan 8.360 nan 0.000 0.422 69 A N 2.739 125.588 122.820 0.049 0.000 2.564 69 A HA 0.887 5.206 4.320 -0.001 0.000 0.291 69 A C -1.692 175.924 177.584 0.053 0.000 1.102 69 A CA -0.186 51.894 52.037 0.070 0.000 0.660 69 A CB 1.441 20.492 19.000 0.085 0.000 1.283 69 A HN 0.648 nan 8.150 nan 0.000 0.430 70 A N -0.941 121.907 122.820 0.046 0.000 2.572 70 A HA 0.980 5.299 4.320 -0.001 0.000 0.295 70 A C -0.091 177.490 177.584 -0.006 0.000 1.072 70 A CA 0.155 52.203 52.037 0.019 0.000 0.691 70 A CB 1.349 20.359 19.000 0.017 0.000 1.291 70 A HN 2.607 nan 8.150 nan 0.000 0.404 71 G N -0.493 108.288 108.800 -0.031 0.000 2.650 71 G HA2 0.610 4.569 3.960 -0.001 0.000 0.310 71 G HA3 0.610 4.569 3.960 -0.001 0.000 0.310 71 G C -1.724 173.143 174.900 -0.055 0.000 1.270 71 G CA -0.491 44.566 45.100 -0.073 0.000 0.810 71 G HN 0.828 nan 8.290 nan 0.000 0.493 72 I N 0.621 121.146 120.570 -0.076 0.000 2.498 72 I HA 0.337 4.506 4.170 -0.001 0.000 0.290 72 I C -0.112 175.986 176.117 -0.033 0.000 1.032 72 I CA -1.023 60.251 61.300 -0.044 0.000 1.073 72 I CB 2.333 40.310 38.000 -0.039 0.000 1.251 72 I HN 0.162 nan 8.210 nan 0.000 0.426 73 V N 5.966 125.875 119.914 -0.010 0.000 2.493 73 V HA -0.039 4.080 4.120 -0.001 0.000 0.292 73 V C 1.342 177.452 176.094 0.026 0.000 1.016 73 V CA 0.376 62.680 62.300 0.007 0.000 1.097 73 V CB 0.714 32.541 31.823 0.007 0.000 0.947 73 V HN 0.867 nan 8.190 nan 0.000 0.479 74 E N 3.468 123.703 120.200 0.059 0.000 2.102 74 E HA -0.001 4.348 4.350 -0.001 0.000 0.190 74 E C 0.698 177.325 176.600 0.045 0.000 0.971 74 E CA 1.115 57.568 56.400 0.088 0.000 0.821 74 E CB 0.708 30.531 29.700 0.205 0.000 0.777 74 E HN 0.857 nan 8.360 nan 0.000 0.460 75 S N -0.338 115.380 115.700 0.030 0.000 2.587 75 S HA 0.558 5.027 4.470 -0.001 0.000 0.269 75 S C -0.494 174.105 174.600 -0.003 0.000 1.154 75 S CA -0.904 57.299 58.200 0.005 0.000 0.824 75 S CB 1.058 64.253 63.200 -0.008 0.000 1.118 75 S HN 0.254 nan 8.310 nan 0.000 0.462 76 I N -0.952 119.608 120.570 -0.016 0.000 2.689 76 I HA 0.911 5.080 4.170 -0.001 0.000 0.299 76 I C 0.320 176.411 176.117 -0.044 0.000 1.059 76 I CA -1.058 60.226 61.300 -0.025 0.000 1.055 76 I CB 1.637 39.623 38.000 -0.023 0.000 1.243 76 I HN 0.878 nan 8.210 nan 0.000 0.425 77 G N 2.718 111.482 108.800 -0.059 0.000 2.616 77 G HA2 0.213 4.172 3.960 -0.001 0.000 0.268 77 G HA3 0.213 4.172 3.960 -0.001 0.000 0.268 77 G C -0.521 174.300 174.900 -0.131 0.000 1.213 77 G CA -0.542 44.506 45.100 -0.087 0.000 0.926 77 G HN 0.910 nan 8.290 nan 0.000 0.523 78 E N -0.662 119.447 120.200 -0.152 0.000 2.529 78 E HA 0.295 4.645 4.350 -0.001 0.000 0.259 78 E C 1.359 177.739 176.600 -0.366 0.000 0.966 78 E CA 1.074 57.361 56.400 -0.188 0.000 0.937 78 E CB -0.051 29.558 29.700 -0.151 0.000 0.923 78 E HN 1.055 nan 8.360 nan 0.000 0.468 79 G N 2.699 111.328 108.800 -0.285 0.000 2.175 79 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.244 79 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.244 79 G C 0.151 174.943 174.900 -0.179 0.000 0.982 79 G CA 0.065 44.961 45.100 -0.341 0.000 0.641 79 G HN 0.538 nan 8.290 nan 0.000 0.527 80 V N 1.915 121.749 119.914 -0.133 0.000 2.555 80 V HA 0.490 4.610 4.120 -0.001 0.000 0.286 80 V C 1.581 177.680 176.094 0.008 0.000 1.044 80 V CA 1.358 63.654 62.300 -0.007 0.000 1.026 80 V CB 1.303 33.113 31.823 -0.022 0.000 0.981 80 V HN 0.772 nan 8.190 nan 0.000 0.480 81 T N -1.418 113.157 114.554 0.036 0.000 2.975 81 T HA -0.015 4.334 4.350 -0.001 0.000 0.261 81 T C 1.227 175.939 174.700 0.020 0.000 0.984 81 T CA 0.521 62.636 62.100 0.025 0.000 0.911 81 T CB 0.235 69.122 68.868 0.033 0.000 1.127 81 T HN 0.699 nan 8.240 nan 0.000 0.514 82 T N 0.466 115.033 114.554 0.022 0.000 3.022 82 T HA 0.480 4.829 4.350 -0.001 0.000 0.250 82 T C 0.511 175.219 174.700 0.012 0.000 1.060 82 T CA 0.371 62.481 62.100 0.017 0.000 1.013 82 T CB -0.095 68.784 68.868 0.017 0.000 0.982 82 T HN 0.635 nan 8.240 nan 0.000 0.508 83 V N -1.827 118.094 119.914 0.010 0.000 3.159 83 V HA 0.836 4.955 4.120 -0.001 0.000 0.308 83 V C -1.534 174.563 176.094 0.004 0.000 1.190 83 V CA -1.650 60.654 62.300 0.007 0.000 1.037 83 V CB 2.291 34.118 31.823 0.006 0.000 1.060 83 V HN 0.252 nan 8.190 nan 0.000 0.437 84 R N 0.994 121.495 120.500 0.003 0.000 2.808 84 R HA 0.620 4.959 4.340 -0.001 0.000 0.272 84 R C -3.050 173.252 176.300 0.002 0.000 0.995 84 R CA -2.059 54.041 56.100 0.001 0.000 0.917 84 R CB 2.381 32.681 30.300 0.000 0.000 1.217 84 R HN 0.501 nan 8.270 nan 0.000 0.471 85 P HA -0.030 nan 4.420 nan 0.000 0.262 85 P C 0.513 177.816 177.300 0.006 0.000 1.182 85 P CA 1.299 64.403 63.100 0.007 0.000 0.761 85 P CB 0.503 32.207 31.700 0.006 0.000 0.795 86 G N 1.975 110.780 108.800 0.008 0.000 2.213 86 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.236 86 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.236 86 G C -0.022 174.879 174.900 0.002 0.000 0.991 86 G CA -0.344 44.759 45.100 0.005 0.000 0.629 86 G HN 0.493 nan 8.290 nan 0.000 0.517 87 D N 1.536 121.938 120.400 0.002 0.000 2.382 87 D HA 0.410 5.049 4.640 -0.001 0.000 0.245 87 D C 0.791 177.090 176.300 -0.001 0.000 1.120 87 D CA 0.245 54.246 54.000 0.002 0.000 0.890 87 D CB 0.735 41.537 40.800 0.003 0.000 1.201 87 D HN 0.349 nan 8.370 nan 0.000 0.433 88 K N 0.656 121.056 120.400 0.001 0.000 2.298 88 K HA 0.393 4.712 4.320 -0.001 0.000 0.280 88 K C -0.205 176.397 176.600 0.003 0.000 1.032 88 K CA -0.504 55.782 56.287 -0.000 0.000 0.958 88 K CB 0.969 33.472 32.500 0.005 0.000 0.978 88 K HN 0.265 nan 8.250 nan 0.000 0.472 89 V N -0.036 119.878 119.914 -0.000 0.000 3.087 89 V HA 0.582 4.701 4.120 -0.001 0.000 0.306 89 V C -0.799 175.299 176.094 0.007 0.000 1.187 89 V CA -1.119 61.183 62.300 0.004 0.000 0.999 89 V CB 1.723 33.545 31.823 -0.000 0.000 1.049 89 V HN 0.615 nan 8.190 nan 0.000 0.431 90 I N 3.007 123.586 120.570 0.014 0.000 2.389 90 I HA 0.523 4.692 4.170 -0.001 0.000 0.288 90 I C -2.557 173.568 176.117 0.014 0.000 0.999 90 I CA -2.156 59.158 61.300 0.023 0.000 1.129 90 I CB 2.683 40.708 38.000 0.043 0.000 1.288 90 I HN 0.480 nan 8.210 nan 0.000 0.444 91 P HA 0.179 nan 4.420 nan 0.000 0.269 91 P C -1.019 176.275 177.300 -0.010 0.000 1.209 91 P CA -0.075 63.034 63.100 0.015 0.000 0.776 91 P CB 0.498 32.224 31.700 0.044 0.000 0.876 92 L N 3.884 125.068 121.223 -0.065 0.000 2.295 92 L HA 0.352 4.691 4.340 -0.001 0.000 0.281 92 L C 1.255 178.008 176.870 -0.194 0.000 1.018 92 L CA -0.588 54.124 54.840 -0.213 0.000 0.841 92 L CB 0.495 42.422 42.059 -0.220 0.000 1.218 92 L HN 0.434 nan 8.230 nan 0.000 0.424 93 F N 0.207 120.026 119.950 -0.219 0.000 2.407 93 F HA 0.058 4.584 4.527 -0.002 0.000 0.299 93 F C 0.804 176.496 175.800 -0.181 0.000 1.097 93 F CA 0.024 57.917 58.000 -0.178 0.000 1.422 93 F CB -0.383 38.538 39.000 -0.133 0.000 1.067 93 F HN 0.237 nan 8.300 nan 0.000 0.539 94 T N 4.444 118.523 114.554 -0.793 0.000 2.753 94 T HA 0.360 4.709 4.350 -0.001 0.000 0.297 94 T C -2.467 172.040 174.700 -0.322 0.000 0.981 94 T CA -1.481 60.343 62.100 -0.460 0.000 0.956 94 T CB 1.427 69.999 68.868 -0.494 0.000 0.936 94 T HN -0.084 nan 8.240 nan 0.000 0.463 95 P HA 0.213 nan 4.420 nan 0.000 0.275 95 P C -0.673 176.559 177.300 -0.114 0.000 1.266 95 P CA -0.590 62.422 63.100 -0.148 0.000 0.793 95 P CB 0.624 32.251 31.700 -0.123 0.000 1.074 96 Q N 0.074 119.827 119.800 -0.078 0.000 2.891 96 Q HA 0.240 4.579 4.340 -0.001 0.000 0.242 96 Q C 0.585 176.559 176.000 -0.042 0.000 0.959 96 Q CA -0.446 55.331 55.803 -0.044 0.000 0.707 96 Q CB -0.017 28.714 28.738 -0.013 0.000 1.283 96 Q HN 0.628 nan 8.270 nan 0.000 0.480 97 C N 0.828 120.096 119.300 -0.053 0.000 2.446 97 C HA 0.329 4.788 4.460 -0.001 0.000 0.279 97 C C 1.691 176.657 174.990 -0.039 0.000 1.366 97 C CA 0.843 59.828 59.018 -0.055 0.000 1.763 97 C CB -1.060 26.639 27.740 -0.067 0.000 1.929 97 C HN 1.048 nan 8.230 nan 0.000 0.509 98 G N 0.707 109.493 108.800 -0.024 0.000 2.184 98 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.264 98 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.264 98 G C 0.877 175.769 174.900 -0.013 0.000 0.975 98 G CA 0.934 46.027 45.100 -0.012 0.000 0.642 98 G HN 0.652 nan 8.290 nan 0.000 0.536 99 K N -0.684 119.702 120.400 -0.023 0.000 2.436 99 K HA 0.270 4.589 4.320 -0.001 0.000 0.198 99 K C 1.787 178.376 176.600 -0.018 0.000 1.174 99 K CA 0.478 56.751 56.287 -0.023 0.000 0.951 99 K CB 0.471 32.950 32.500 -0.036 0.000 1.040 99 K HN 0.688 nan 8.250 nan 0.000 0.536 100 C N 0.111 119.397 119.300 -0.022 0.000 2.480 100 C HA 0.353 4.812 4.460 -0.001 0.000 0.358 100 C C 1.742 176.733 174.990 0.002 0.000 1.309 100 C CA -0.769 58.237 59.018 -0.020 0.000 2.465 100 C CB 1.118 28.834 27.740 -0.041 0.000 2.379 100 C HN 0.422 nan 8.230 nan 0.000 0.642 101 R N 0.198 120.702 120.500 0.007 0.000 2.120 101 R HA -0.042 4.298 4.340 -0.001 0.000 0.234 101 R C 1.854 178.192 176.300 0.063 0.000 1.123 101 R CA 1.664 57.785 56.100 0.034 0.000 0.975 101 R CB -0.251 30.067 30.300 0.029 0.000 0.866 101 R HN 0.803 nan 8.270 nan 0.000 0.446 102 V N -0.454 119.479 119.914 0.031 0.000 2.323 102 V HA -0.292 3.827 4.120 -0.001 0.000 0.244 102 V C 2.386 178.524 176.094 0.074 0.000 1.041 102 V CA 1.578 63.903 62.300 0.041 0.000 1.025 102 V CB -0.413 31.415 31.823 0.007 0.000 0.656 102 V HN 0.500 nan 8.190 nan 0.000 0.451 103 C N -0.001 119.324 119.300 0.041 0.000 2.413 103 C HA -0.149 4.311 4.460 -0.001 0.000 0.277 103 C C 2.637 177.662 174.990 0.059 0.000 1.265 103 C CA 0.984 60.028 59.018 0.043 0.000 1.752 103 C CB -1.057 26.690 27.740 0.012 0.000 1.998 103 C HN 0.527 nan 8.230 nan 0.000 0.489 104 K N -0.757 119.680 120.400 0.060 0.000 2.432 104 K HA -0.026 4.293 4.320 -0.001 0.000 0.196 104 K C 0.841 177.483 176.600 0.071 0.000 1.038 104 K CA 0.200 56.518 56.287 0.052 0.000 0.986 104 K CB -0.127 32.393 32.500 0.034 0.000 0.782 104 K HN 0.621 nan 8.250 nan 0.000 0.485 105 H N 1.744 120.824 119.070 0.016 0.000 2.610 105 H HA 0.056 4.611 4.556 -0.002 0.000 0.336 105 H C -1.844 173.498 175.328 0.024 0.000 1.087 105 H CA -1.822 54.237 56.048 0.019 0.000 1.405 105 H CB 1.611 31.386 29.762 0.021 0.000 1.460 105 H HN -0.129 nan 8.280 nan 0.000 0.538 106 P HA -0.121 nan 4.420 nan 0.000 0.220 106 P C 0.652 178.028 177.300 0.127 0.000 1.148 106 P CA 1.122 64.208 63.100 -0.024 0.000 0.803 106 P CB 0.651 32.284 31.700 -0.111 0.000 0.782 107 E N -0.392 120.016 120.200 0.347 0.000 2.290 107 E HA 0.127 4.476 4.350 -0.001 0.000 0.197 107 E C 1.468 178.170 176.600 0.169 0.000 0.948 107 E CA 0.282 56.825 56.400 0.238 0.000 0.895 107 E CB -0.688 29.149 29.700 0.228 0.000 0.865 107 E HN 0.140 nan 8.360 nan 0.000 0.486 108 G N 2.633 111.545 108.800 0.188 0.000 2.491 108 G HA2 0.100 4.059 3.960 -0.001 0.000 0.242 108 G HA3 0.100 4.059 3.960 -0.001 0.000 0.242 108 G C 0.577 175.536 174.900 0.098 0.000 1.266 108 G CA -0.071 45.060 45.100 0.052 0.000 0.844 108 G HN 0.192 nan 8.290 nan 0.000 0.571 109 N N 0.500 119.265 118.700 0.109 0.000 2.113 109 N HA 0.014 4.753 4.740 -0.001 0.000 0.223 109 N C -0.038 175.578 175.510 0.176 0.000 1.310 109 N CA -0.447 52.686 53.050 0.139 0.000 0.896 109 N CB 0.331 38.917 38.487 0.165 0.000 1.097 109 N HN 0.295 nan 8.380 nan 0.000 0.507 110 F N 3.401 123.348 119.950 -0.005 0.000 2.605 110 F HA 0.335 4.861 4.527 -0.002 0.000 0.352 110 F C 0.486 176.271 175.800 -0.026 0.000 1.236 110 F CA -1.685 56.305 58.000 -0.017 0.000 1.267 110 F CB -0.733 38.257 39.000 -0.016 0.000 1.632 110 F HN 0.097 nan 8.300 nan 0.000 0.639 111 C N 5.598 124.814 119.300 -0.140 0.000 2.563 111 C HA -0.018 4.441 4.460 -0.001 0.000 0.411 111 C C 2.043 176.838 174.990 -0.324 0.000 1.386 111 C CA -0.280 58.630 59.018 -0.180 0.000 1.703 111 C CB -0.736 26.921 27.740 -0.137 0.000 2.596 111 C HN 0.886 nan 8.230 nan 0.000 0.605 112 L N 4.378 125.468 121.223 -0.222 0.000 2.450 112 L HA -0.059 4.280 4.340 -0.001 0.000 0.224 112 L C 2.191 178.933 176.870 -0.213 0.000 1.149 112 L CA 1.052 55.756 54.840 -0.226 0.000 0.816 112 L CB -0.508 41.474 42.059 -0.128 0.000 0.932 112 L HN 0.702 nan 8.230 nan 0.000 0.449 113 K N 0.745 121.031 120.400 -0.190 0.000 2.487 113 K HA 0.025 4.344 4.320 -0.001 0.000 0.192 113 K C 0.329 176.821 176.600 -0.180 0.000 1.027 113 K CA -0.068 56.126 56.287 -0.156 0.000 1.054 113 K CB -0.780 31.648 32.500 -0.120 0.000 0.824 113 K HN 0.525 nan 8.250 nan 0.000 0.510 114 N N 0.784 119.320 118.700 -0.273 0.000 2.344 114 N HA -0.107 4.632 4.740 -0.001 0.000 0.236 114 N C 0.043 175.454 175.510 -0.165 0.000 1.279 114 N CA 0.153 53.048 53.050 -0.258 0.000 0.882 114 N CB 0.492 38.694 38.487 -0.475 0.000 1.110 114 N HN -0.213 nan 8.380 nan 0.000 0.436 115 D N 0.238 120.581 120.400 -0.094 0.000 2.559 115 D HA 0.209 4.848 4.640 -0.001 0.000 0.234 115 D C 0.397 176.687 176.300 -0.017 0.000 1.226 115 D CA -0.147 53.823 54.000 -0.051 0.000 0.830 115 D CB -0.019 40.758 40.800 -0.039 0.000 1.028 115 D HN 0.527 nan 8.370 nan 0.000 0.492 116 L N -0.588 120.653 121.223 0.030 0.000 2.200 116 L HA 0.120 4.460 4.340 -0.001 0.000 0.200 116 L C 2.345 179.299 176.870 0.141 0.000 1.072 116 L CA 0.866 55.778 54.840 0.118 0.000 0.787 116 L CB -0.502 41.741 42.059 0.307 0.000 0.957 116 L HN -0.053 nan 8.230 nan 0.000 0.459 117 S N -0.751 115.056 115.700 0.177 0.000 2.368 117 S HA 0.019 4.488 4.470 -0.001 0.000 0.225 117 S C 0.967 175.612 174.600 0.075 0.000 1.030 117 S CA 1.176 59.470 58.200 0.157 0.000 0.999 117 S CB -0.052 63.242 63.200 0.157 0.000 0.844 117 S HN 0.196 nan 8.310 nan 0.000 0.459 118 M N 1.709 121.335 119.600 0.043 0.000 2.353 118 M HA 0.281 4.760 4.480 -0.001 0.000 0.218 118 M C -3.010 173.303 176.300 0.021 0.000 1.044 118 M CA -1.548 53.767 55.300 0.026 0.000 0.615 118 M CB 1.173 33.781 32.600 0.014 0.000 1.531 118 M HN -0.056 nan 8.290 nan 0.000 0.378 119 P HA 0.202 nan 4.420 nan 0.000 0.267 119 P C 0.088 177.403 177.300 0.024 0.000 1.205 119 P CA 0.098 63.217 63.100 0.030 0.000 0.765 119 P CB 1.149 32.881 31.700 0.053 0.000 0.828 120 R N 1.955 122.477 120.500 0.036 0.000 2.254 120 R HA 0.184 4.523 4.340 -0.001 0.000 0.193 120 R C 1.220 177.590 176.300 0.117 0.000 0.929 120 R CA 0.506 56.640 56.100 0.057 0.000 1.038 120 R CB -0.137 30.195 30.300 0.053 0.000 1.009 120 R HN 0.770 nan 8.270 nan 0.000 0.512 121 G N 2.369 111.250 108.800 0.135 0.000 2.246 121 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.273 121 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.273 121 G C 0.101 175.214 174.900 0.355 0.000 1.055 121 G CA 0.766 46.024 45.100 0.264 0.000 0.851 121 G HN 0.466 nan 8.290 nan 0.000 0.500 122 T N -3.558 111.097 114.554 0.167 0.000 2.831 122 T HA 0.798 5.147 4.350 -0.001 0.000 0.287 122 T C 0.686 175.256 174.700 -0.216 0.000 1.070 122 T CA -1.134 60.979 62.100 0.021 0.000 1.010 122 T CB 1.600 70.484 68.868 0.027 0.000 1.264 122 T HN 0.149 nan 8.240 nan 0.000 0.532 123 M N 1.408 120.769 119.600 -0.399 0.000 2.113 123 M HA 0.203 4.682 4.480 -0.001 0.000 0.288 123 M C 1.776 177.983 176.300 -0.154 0.000 1.225 123 M CA -0.161 54.944 55.300 -0.325 0.000 1.148 123 M CB 0.009 32.424 32.600 -0.308 0.000 1.388 123 M HN 0.729 nan 8.290 nan 0.000 0.469 124 Q N 1.102 120.831 119.800 -0.119 0.000 2.181 124 Q HA -0.185 4.154 4.340 -0.001 0.000 0.205 124 Q C 1.035 176.997 176.000 -0.065 0.000 0.980 124 Q CA 1.807 57.561 55.803 -0.081 0.000 0.862 124 Q CB -0.498 28.197 28.738 -0.072 0.000 0.905 124 Q HN 0.733 nan 8.270 nan 0.000 0.429 125 D N -1.313 119.047 120.400 -0.065 0.000 2.336 125 D HA 0.032 4.671 4.640 -0.001 0.000 0.229 125 D C 0.998 177.276 176.300 -0.037 0.000 1.061 125 D CA 0.812 54.785 54.000 -0.045 0.000 0.875 125 D CB -0.264 40.513 40.800 -0.038 0.000 0.904 125 D HN 0.271 nan 8.370 nan 0.000 0.525 126 G N -0.124 108.652 108.800 -0.041 0.000 2.143 126 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.249 126 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.249 126 G C 0.396 175.291 174.900 -0.008 0.000 0.981 126 G CA 0.728 45.819 45.100 -0.016 0.000 0.665 126 G HN 0.872 nan 8.290 nan 0.000 0.528 127 T N -2.687 111.847 114.554 -0.033 0.000 2.926 127 T HA 0.784 5.133 4.350 -0.001 0.000 0.289 127 T C -0.109 174.573 174.700 -0.030 0.000 1.054 127 T CA 0.287 62.375 62.100 -0.020 0.000 1.015 127 T CB 2.252 71.107 68.868 -0.022 0.000 1.167 127 T HN 1.166 nan 8.240 nan 0.000 0.526 128 S N -0.748 114.971 115.700 0.033 0.000 2.537 128 S HA 0.464 4.933 4.470 -0.001 0.000 0.301 128 S C 0.651 175.308 174.600 0.096 0.000 1.092 128 S CA -0.952 57.344 58.200 0.160 0.000 1.048 128 S CB 1.028 64.348 63.200 0.199 0.000 1.053 128 S HN 0.654 nan 8.310 nan 0.000 0.501 129 R N 1.911 122.494 120.500 0.138 0.000 2.317 129 R HA 0.213 4.552 4.340 -0.001 0.000 0.208 129 R C -0.880 175.256 176.300 -0.273 0.000 0.914 129 R CA 0.278 56.282 56.100 -0.160 0.000 1.060 129 R CB -0.392 29.741 30.300 -0.278 0.000 1.015 129 R HN 0.508 nan 8.270 nan 0.000 0.498 130 F N 0.606 120.566 119.950 0.017 0.000 2.458 130 F HA 0.329 4.855 4.527 -0.002 0.000 0.336 130 F C 0.754 176.536 175.800 -0.031 0.000 1.114 130 F CA -0.966 57.001 58.000 -0.055 0.000 0.987 130 F CB 1.784 40.686 39.000 -0.163 0.000 1.130 130 F HN -0.207 nan 8.300 nan 0.000 0.458 131 T N -0.790 113.881 114.554 0.195 0.000 2.906 131 T HA 0.670 5.019 4.350 -0.001 0.000 0.295 131 T C -1.286 173.488 174.700 0.124 0.000 1.061 131 T CA -0.883 61.293 62.100 0.126 0.000 1.000 131 T CB 1.602 70.528 68.868 0.096 0.000 1.103 131 T HN 0.822 nan 8.240 nan 0.000 0.486 132 C N 3.317 122.700 119.300 0.140 0.000 2.642 132 C HA 0.658 5.117 4.460 -0.001 0.000 0.344 132 C C 0.449 175.610 174.990 0.286 0.000 1.110 132 C CA -0.499 58.637 59.018 0.196 0.000 1.298 132 C CB -0.080 27.757 27.740 0.161 0.000 1.827 132 C HN 1.177 nan 8.230 nan 0.000 0.467 133 R N 4.004 124.631 120.500 0.211 0.000 3.416 133 R HA -0.190 4.149 4.340 -0.001 0.000 0.263 133 R C 1.177 177.552 176.300 0.125 0.000 1.053 133 R CA 1.149 57.340 56.100 0.151 0.000 0.705 133 R CB -1.917 28.463 30.300 0.132 0.000 1.124 133 R HN 2.095 nan 8.270 nan 0.000 0.444 134 G N -0.651 108.218 108.800 0.115 0.000 2.184 134 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.264 134 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.264 134 G C 0.019 174.979 174.900 0.101 0.000 0.975 134 G CA 0.904 46.057 45.100 0.088 0.000 0.642 134 G HN 0.405 nan 8.290 nan 0.000 0.536 135 K N 1.359 121.849 120.400 0.150 0.000 2.207 135 K HA 0.530 4.849 4.320 -0.001 0.000 0.255 135 K C -2.547 174.121 176.600 0.113 0.000 0.941 135 K CA -2.147 54.231 56.287 0.152 0.000 0.825 135 K CB 2.475 35.128 32.500 0.254 0.000 1.119 135 K HN 0.013 nan 8.250 nan 0.000 0.430 136 P HA 0.104 nan 4.420 nan 0.000 0.271 136 P C -0.658 176.618 177.300 -0.040 0.000 1.216 136 P CA -0.038 63.072 63.100 0.016 0.000 0.771 136 P CB 0.563 32.249 31.700 -0.022 0.000 0.864 137 I N 3.048 123.601 120.570 -0.028 0.000 2.433 137 I HA 0.279 4.448 4.170 -0.001 0.000 0.292 137 I C 0.837 176.949 176.117 -0.008 0.000 1.001 137 I CA -0.965 60.285 61.300 -0.084 0.000 1.119 137 I CB 0.647 38.554 38.000 -0.155 0.000 1.289 137 I HN 0.412 nan 8.210 nan 0.000 0.438 138 H N 4.505 123.624 119.070 0.081 0.000 2.707 138 H HA 0.204 4.760 4.556 -0.001 0.000 0.359 138 H C 0.347 175.804 175.328 0.215 0.000 1.113 138 H CA 0.309 56.467 56.048 0.183 0.000 1.422 138 H CB 0.514 30.362 29.762 0.143 0.000 1.443 138 H HN 0.398 nan 8.280 nan 0.000 0.591 139 H N 1.014 120.321 119.070 0.394 0.000 2.597 139 H HA 0.108 4.663 4.556 -0.002 0.000 0.370 139 H C -0.676 174.865 175.328 0.355 0.000 1.281 139 H CA 0.043 56.321 56.048 0.383 0.000 1.422 139 H CB 0.932 30.868 29.762 0.291 0.000 1.524 139 H HN 0.391 nan 8.280 nan 0.000 0.607 140 F N 1.279 121.378 119.950 0.248 0.000 2.579 140 F HA 0.184 4.710 4.527 -0.001 0.000 0.325 140 F C -0.103 175.768 175.800 0.118 0.000 1.162 140 F CA -0.880 57.195 58.000 0.125 0.000 0.946 140 F CB 0.117 39.148 39.000 0.052 0.000 1.211 140 F HN 0.557 nan 8.300 nan 0.000 0.447 141 L N 5.964 126.990 121.223 -0.328 0.000 4.001 141 L HA -0.274 4.065 4.340 -0.001 0.000 0.413 141 L C 1.187 178.015 176.870 -0.069 0.000 1.185 141 L CA 0.864 55.520 54.840 -0.306 0.000 0.963 141 L CB -1.994 39.732 42.059 -0.555 0.000 1.976 141 L HN 1.216 nan 8.230 nan 0.000 0.939 142 G N -0.949 107.866 108.800 0.025 0.000 2.187 142 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.261 142 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.261 142 G C 0.689 175.653 174.900 0.107 0.000 1.000 142 G CA 1.461 46.589 45.100 0.047 0.000 0.718 142 G HN 0.731 nan 8.290 nan 0.000 0.519 143 T N -4.842 109.805 114.554 0.155 0.000 3.221 143 T HA 0.450 4.799 4.350 -0.001 0.000 0.250 143 T C 1.188 176.021 174.700 0.223 0.000 0.988 143 T CA 1.128 63.325 62.100 0.163 0.000 1.163 143 T CB 0.165 69.113 68.868 0.132 0.000 1.098 143 T HN 1.327 nan 8.240 nan 0.000 0.422 144 S N 2.133 117.977 115.700 0.239 0.000 3.386 144 S HA -0.136 4.333 4.470 -0.001 0.000 0.403 144 S C 0.920 175.582 174.600 0.104 0.000 0.893 144 S CA 0.744 59.057 58.200 0.188 0.000 1.336 144 S CB -1.715 61.653 63.200 0.280 0.000 0.925 144 S HN 1.081 nan 8.310 nan 0.000 0.589 145 T N -2.432 112.131 114.554 0.015 0.000 3.107 145 T HA 0.236 4.585 4.350 -0.001 0.000 0.249 145 T C 0.438 175.266 174.700 0.213 0.000 1.096 145 T CA -0.032 62.096 62.100 0.047 0.000 1.012 145 T CB -0.159 68.734 68.868 0.042 0.000 0.977 145 T HN 0.332 nan 8.240 nan 0.000 0.527 146 F N 2.988 123.013 119.950 0.126 0.000 2.733 146 F HA 0.660 5.186 4.527 -0.001 0.000 0.344 146 F C 0.783 176.665 175.800 0.136 0.000 1.179 146 F CA -1.468 56.662 58.000 0.218 0.000 1.316 146 F CB -1.184 37.900 39.000 0.141 0.000 1.577 146 F HN 0.181 nan 8.300 nan 0.000 0.591 147 S N -0.570 115.174 115.700 0.074 0.000 2.537 147 S HA 0.267 4.736 4.470 -0.001 0.000 0.271 147 S C 0.624 174.934 174.600 -0.482 0.000 1.148 147 S CA -0.522 57.624 58.200 -0.090 0.000 0.868 147 S CB 1.408 64.576 63.200 -0.052 0.000 1.115 147 S HN 0.379 nan 8.310 nan 0.000 0.461 148 Q N 1.032 120.606 119.800 -0.377 0.000 2.170 148 Q HA -0.016 4.323 4.340 -0.001 0.000 0.203 148 Q C -0.660 174.924 176.000 -0.694 0.000 0.976 148 Q CA 1.452 56.878 55.803 -0.629 0.000 0.858 148 Q CB 0.061 28.706 28.738 -0.154 0.000 0.907 148 Q HN 0.663 nan 8.270 nan 0.000 0.433 149 Y N -1.657 118.523 120.300 -0.199 0.000 2.477 149 Y HA 0.396 4.945 4.550 -0.001 0.000 0.347 149 Y C -0.085 175.838 175.900 0.040 0.000 0.981 149 Y CA -0.745 57.297 58.100 -0.096 0.000 1.033 149 Y CB 2.448 40.890 38.460 -0.030 0.000 1.245 149 Y HN -0.312 nan 8.280 nan 0.000 0.455 150 T N 1.486 116.149 114.554 0.182 0.000 2.887 150 T HA 0.792 5.141 4.350 -0.001 0.000 0.292 150 T C -1.813 172.960 174.700 0.122 0.000 1.087 150 T CA -0.560 61.688 62.100 0.247 0.000 1.009 150 T CB 1.245 70.260 68.868 0.246 0.000 1.203 150 T HN 0.336 nan 8.240 nan 0.000 0.518 151 V N 3.131 123.078 119.914 0.054 0.000 2.588 151 V HA 0.747 4.866 4.120 -0.001 0.000 0.304 151 V C -0.173 175.952 176.094 0.052 0.000 1.042 151 V CA -0.686 61.621 62.300 0.011 0.000 0.877 151 V CB 1.339 33.119 31.823 -0.071 0.000 0.996 151 V HN 0.850 nan 8.190 nan 0.000 0.425 152 V N 0.303 120.233 119.914 0.027 0.000 2.962 152 V HA 0.679 4.798 4.120 -0.001 0.000 0.313 152 V C -0.435 175.652 176.094 -0.012 0.000 1.099 152 V CA -0.859 61.452 62.300 0.018 0.000 0.971 152 V CB 2.176 34.019 31.823 0.033 0.000 1.028 152 V HN 0.737 nan 8.190 nan 0.000 0.430 153 D N 1.840 122.223 120.400 -0.029 0.000 2.399 153 D HA 0.057 4.697 4.640 -0.001 0.000 0.241 153 D C 0.921 177.217 176.300 -0.007 0.000 1.133 153 D CA 0.523 54.509 54.000 -0.022 0.000 0.890 153 D CB 1.882 42.656 40.800 -0.043 0.000 1.201 153 D HN 0.947 nan 8.370 nan 0.000 0.432 154 E N 1.427 121.635 120.200 0.015 0.000 2.118 154 E HA -0.205 4.144 4.350 -0.001 0.000 0.195 154 E C 2.001 178.598 176.600 -0.005 0.000 0.992 154 E CA 0.976 57.388 56.400 0.019 0.000 0.804 154 E CB -0.070 29.666 29.700 0.060 0.000 0.741 154 E HN 0.630 nan 8.360 nan 0.000 0.458 155 I N -1.747 118.809 120.570 -0.023 0.000 3.083 155 I HA -0.048 4.122 4.170 -0.001 0.000 0.273 155 I C 1.074 177.160 176.117 -0.052 0.000 1.297 155 I CA 0.846 62.121 61.300 -0.040 0.000 1.452 155 I CB 0.209 38.175 38.000 -0.057 0.000 1.078 155 I HN -0.121 nan 8.210 nan 0.000 0.484 156 S N 0.582 116.255 115.700 -0.045 0.000 2.588 156 S HA 0.447 4.916 4.470 -0.001 0.000 0.245 156 S C -0.106 174.472 174.600 -0.036 0.000 1.021 156 S CA -0.311 57.856 58.200 -0.054 0.000 1.006 156 S CB 0.527 63.701 63.200 -0.045 0.000 0.830 156 S HN 0.305 nan 8.310 nan 0.000 0.468 157 V N 1.065 120.963 119.914 -0.027 0.000 2.932 157 V HA 0.859 4.979 4.120 -0.001 0.000 0.307 157 V C -1.698 174.390 176.094 -0.010 0.000 1.147 157 V CA -0.629 61.663 62.300 -0.014 0.000 0.951 157 V CB 1.968 33.789 31.823 -0.002 0.000 1.031 157 V HN 0.256 nan 8.190 nan 0.000 0.426 158 A N 5.233 128.051 122.820 -0.003 0.000 2.371 158 A HA 0.738 5.057 4.320 -0.001 0.000 0.311 158 A C -0.640 176.950 177.584 0.011 0.000 1.068 158 A CA -0.759 51.282 52.037 0.006 0.000 0.744 158 A CB 1.465 20.473 19.000 0.014 0.000 1.239 158 A HN 0.884 nan 8.150 nan 0.000 0.435 159 K N 2.375 122.782 120.400 0.012 0.000 2.298 159 K HA 0.517 4.836 4.320 -0.001 0.000 0.280 159 K C -0.396 176.214 176.600 0.016 0.000 1.032 159 K CA -0.106 56.189 56.287 0.012 0.000 0.958 159 K CB 0.239 32.746 32.500 0.011 0.000 0.978 159 K HN 0.712 nan 8.250 nan 0.000 0.472 160 I N -0.836 119.744 120.570 0.016 0.000 3.206 160 I HA 0.363 4.533 4.170 -0.001 0.000 0.313 160 I C -0.406 175.722 176.117 0.018 0.000 1.103 160 I CA -1.230 60.082 61.300 0.021 0.000 0.985 160 I CB 1.472 39.487 38.000 0.026 0.000 1.240 160 I HN 0.490 nan 8.210 nan 0.000 0.464 161 D N 2.097 122.509 120.400 0.021 0.000 2.586 161 D HA 0.023 4.662 4.640 -0.001 0.000 0.234 161 D C 1.154 177.463 176.300 0.014 0.000 1.132 161 D CA 0.799 54.809 54.000 0.016 0.000 0.860 161 D CB 1.691 42.502 40.800 0.019 0.000 1.159 161 D HN 0.748 nan 8.370 nan 0.000 0.490 162 A N 4.027 126.852 122.820 0.009 0.000 2.076 162 A HA -0.068 4.251 4.320 -0.001 0.000 0.220 162 A C 1.891 179.479 177.584 0.007 0.000 1.160 162 A CA 1.755 53.796 52.037 0.007 0.000 0.653 162 A CB -0.182 18.820 19.000 0.004 0.000 0.801 162 A HN 0.627 nan 8.150 nan 0.000 0.455 163 A N -0.402 122.422 122.820 0.007 0.000 2.307 163 A HA 0.421 4.740 4.320 -0.001 0.000 0.218 163 A C 0.954 178.549 177.584 0.019 0.000 1.228 163 A CA 0.172 52.212 52.037 0.006 0.000 0.857 163 A CB -0.332 18.665 19.000 -0.005 0.000 0.897 163 A HN 0.294 nan 8.150 nan 0.000 0.495 164 S N 2.680 118.398 115.700 0.031 0.000 2.549 164 S HA 0.299 4.769 4.470 -0.001 0.000 0.286 164 S C -2.481 172.152 174.600 0.055 0.000 1.314 164 S CA -0.458 57.777 58.200 0.058 0.000 1.062 164 S CB 0.337 63.566 63.200 0.049 0.000 0.865 164 S HN 0.393 nan 8.310 nan 0.000 0.498 165 P HA 0.228 nan 4.420 nan 0.000 0.284 165 P C 0.337 177.652 177.300 0.025 0.000 1.343 165 P CA -0.340 62.796 63.100 0.060 0.000 0.826 165 P CB 0.463 32.221 31.700 0.096 0.000 0.956 166 L N 2.613 123.846 121.223 0.016 0.000 2.201 166 L HA -0.143 4.196 4.340 -0.001 0.000 0.212 166 L C 2.370 179.241 176.870 0.001 0.000 1.105 166 L CA 1.280 56.124 54.840 0.006 0.000 0.775 166 L CB -0.624 41.443 42.059 0.014 0.000 0.913 166 L HN 0.392 nan 8.230 nan 0.000 0.440 167 E N 0.989 121.192 120.200 0.006 0.000 2.418 167 E HA -0.172 4.177 4.350 -0.001 0.000 0.197 167 E C 1.353 177.938 176.600 -0.025 0.000 1.026 167 E CA 0.898 57.299 56.400 0.002 0.000 0.862 167 E CB 0.117 29.824 29.700 0.010 0.000 0.799 167 E HN 0.516 nan 8.360 nan 0.000 0.518 168 K N 0.537 120.901 120.400 -0.061 0.000 2.286 168 K HA 0.063 4.382 4.320 -0.001 0.000 0.203 168 K C 2.236 178.684 176.600 -0.254 0.000 1.078 168 K CA 0.911 57.106 56.287 -0.154 0.000 0.957 168 K CB 0.189 32.582 32.500 -0.177 0.000 1.018 168 K HN 0.090 nan 8.250 nan 0.000 0.484 169 V N 0.816 120.581 119.914 -0.249 0.000 3.141 169 V HA -0.165 3.954 4.120 -0.001 0.000 0.265 169 V C 2.400 178.437 176.094 -0.096 0.000 1.126 169 V CA 1.122 63.272 62.300 -0.250 0.000 1.141 169 V CB -1.628 30.090 31.823 -0.175 0.000 0.743 169 V HN 0.443 nan 8.190 nan 0.000 0.492 170 C N -0.093 119.178 119.300 -0.048 0.000 2.403 170 C HA -0.110 4.349 4.460 -0.001 0.000 0.282 170 C C 2.425 177.433 174.990 0.029 0.000 1.297 170 C CA 0.758 59.781 59.018 0.008 0.000 1.785 170 C CB -1.993 25.763 27.740 0.027 0.000 1.963 170 C HN 0.580 nan 8.230 nan 0.000 0.507 171 L N 0.550 121.773 121.223 0.000 0.000 2.265 171 L HA -0.052 4.287 4.340 -0.001 0.000 0.215 171 L C 2.686 179.642 176.870 0.144 0.000 1.117 171 L CA 1.323 56.196 54.840 0.055 0.000 0.782 171 L CB -0.525 41.547 42.059 0.022 0.000 0.914 171 L HN 0.341 nan 8.230 nan 0.000 0.441 172 I N -0.048 120.586 120.570 0.108 0.000 2.756 172 I HA -0.148 4.021 4.170 -0.001 0.000 0.262 172 I C 2.398 178.707 176.117 0.320 0.000 1.225 172 I CA 0.950 62.368 61.300 0.196 0.000 1.472 172 I CB -0.496 37.570 38.000 0.109 0.000 1.094 172 I HN 0.238 nan 8.210 nan 0.000 0.454 173 G N -0.861 108.099 108.800 0.267 0.000 2.534 173 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.217 173 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.217 173 G C 1.232 176.445 174.900 0.522 0.000 1.128 173 G CA 0.922 46.211 45.100 0.314 0.000 0.784 173 G HN 0.504 nan 8.290 nan 0.000 0.542 174 C N -2.627 116.977 119.300 0.506 0.000 3.273 174 C HA 0.443 4.902 4.460 -0.001 0.000 0.294 174 C C 2.827 178.064 174.990 0.411 0.000 2.302 174 C CA 1.457 60.854 59.018 0.633 0.000 1.481 174 C CB -0.414 27.566 27.740 0.399 0.000 1.652 174 C HN 0.315 nan 8.230 nan 0.000 0.650 175 G N 0.134 109.079 108.800 0.242 0.000 2.394 175 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.215 175 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.215 175 G C 1.318 176.287 174.900 0.114 0.000 1.165 175 G CA 1.277 46.477 45.100 0.167 0.000 0.784 175 G HN 0.577 nan 8.290 nan 0.000 0.535 176 F N 2.421 122.384 119.950 0.021 0.000 2.051 176 F HA -0.097 4.430 4.527 -0.001 0.000 0.296 176 F C 2.900 178.654 175.800 -0.076 0.000 1.122 176 F CA 2.035 59.996 58.000 -0.064 0.000 1.201 176 F CB -0.405 38.500 39.000 -0.157 0.000 0.978 176 F HN 0.150 nan 8.300 nan 0.000 0.472 177 S N -0.301 115.302 115.700 -0.163 0.000 2.383 177 S HA -0.204 4.265 4.470 -0.001 0.000 0.229 177 S C 1.946 176.397 174.600 -0.248 0.000 1.030 177 S CA 1.756 59.770 58.200 -0.311 0.000 1.002 177 S CB -0.809 62.117 63.200 -0.457 0.000 0.829 177 S HN 0.511 nan 8.310 nan 0.000 0.467 178 T N 1.560 116.022 114.554 -0.153 0.000 2.674 178 T HA -0.053 4.296 4.350 -0.001 0.000 0.265 178 T C 2.090 176.726 174.700 -0.108 0.000 1.039 178 T CA 1.451 63.521 62.100 -0.050 0.000 1.150 178 T CB -0.875 68.084 68.868 0.151 0.000 0.864 178 T HN 0.555 nan 8.240 nan 0.000 0.427 179 G N -0.481 108.232 108.800 -0.144 0.000 2.404 179 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.215 179 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.215 179 G C 1.403 176.138 174.900 -0.275 0.000 1.174 179 G CA 0.547 45.538 45.100 -0.182 0.000 0.780 179 G HN 0.498 nan 8.290 nan 0.000 0.537 180 Y N 1.792 121.749 120.300 -0.573 0.000 2.145 180 Y HA -0.048 4.502 4.550 -0.001 0.000 0.286 180 Y C 2.852 178.542 175.900 -0.350 0.000 1.145 180 Y CA 1.832 59.589 58.100 -0.572 0.000 1.148 180 Y CB -0.476 37.331 38.460 -1.089 0.000 0.981 180 Y HN 0.141 nan 8.280 nan 0.000 0.507 181 G N -1.033 107.671 108.800 -0.160 0.000 2.422 181 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.218 181 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.218 181 G C 1.846 176.509 174.900 -0.395 0.000 1.146 181 G CA 1.292 46.094 45.100 -0.496 0.000 0.769 181 G HN 0.534 nan 8.290 nan 0.000 0.547 182 S N 1.194 116.747 115.700 -0.245 0.000 2.387 182 S HA 0.034 4.503 4.470 -0.001 0.000 0.230 182 S C 2.523 177.130 174.600 0.012 0.000 1.035 182 S CA 1.761 59.916 58.200 -0.075 0.000 1.014 182 S CB -0.424 62.797 63.200 0.035 0.000 0.836 182 S HN 0.606 nan 8.310 nan 0.000 0.466 183 A N 0.953 123.643 122.820 -0.217 0.000 1.855 183 A HA 0.268 4.587 4.320 -0.001 0.000 0.213 183 A C 2.402 179.830 177.584 -0.260 0.000 1.195 183 A CA 1.309 53.202 52.037 -0.240 0.000 0.610 183 A CB -0.808 17.891 19.000 -0.502 0.000 0.837 183 A HN 0.472 nan 8.150 nan 0.000 0.444 184 V N -0.401 119.289 119.914 -0.372 0.000 2.725 184 V HA -0.041 4.078 4.120 -0.001 0.000 0.247 184 V C 2.334 178.288 176.094 -0.234 0.000 1.058 184 V CA 2.113 64.214 62.300 -0.331 0.000 1.080 184 V CB -0.200 31.372 31.823 -0.417 0.000 0.713 184 V HN 0.649 nan 8.190 nan 0.000 0.465 185 K N -0.689 119.546 120.400 -0.275 0.000 2.262 185 K HA 0.065 4.384 4.320 -0.001 0.000 0.200 185 K C 1.885 178.381 176.600 -0.174 0.000 1.058 185 K CA 0.688 56.825 56.287 -0.251 0.000 0.974 185 K CB 0.585 32.810 32.500 -0.458 0.000 0.910 185 K HN 0.200 nan 8.250 nan 0.000 0.484 186 V N 1.050 120.866 119.914 -0.162 0.000 2.341 186 V HA -0.000 4.119 4.120 -0.001 0.000 0.240 186 V C 2.293 178.378 176.094 -0.016 0.000 1.035 186 V CA 1.789 64.042 62.300 -0.079 0.000 1.033 186 V CB -0.162 31.622 31.823 -0.065 0.000 0.678 186 V HN 0.415 nan 8.190 nan 0.000 0.464 187 A N -1.022 121.809 122.820 0.018 0.000 1.930 187 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 187 A C 1.225 178.782 177.584 -0.045 0.000 1.175 187 A CA 1.146 53.208 52.037 0.041 0.000 0.627 187 A CB -0.384 18.663 19.000 0.078 0.000 0.815 187 A HN 0.604 nan 8.150 nan 0.000 0.443 188 K N -0.829 119.487 120.400 -0.140 0.000 3.393 188 K HA -0.111 4.208 4.320 -0.001 0.000 0.272 188 K C -0.490 175.883 176.600 -0.377 0.000 1.004 188 K CA 0.313 56.499 56.287 -0.169 0.000 0.764 188 K CB -2.172 30.302 32.500 -0.043 0.000 1.373 188 K HN 0.265 nan 8.250 nan 0.000 0.458 189 V N 1.501 121.026 119.914 -0.648 0.000 2.720 189 V HA -0.059 4.060 4.120 -0.001 0.000 0.307 189 V C 1.368 177.216 176.094 -0.409 0.000 1.071 189 V CA 0.936 62.625 62.300 -1.019 0.000 1.199 189 V CB 0.882 32.333 31.823 -0.619 0.000 0.900 189 V HN 0.546 nan 8.190 nan 0.000 0.494 190 T N 2.550 116.990 114.554 -0.189 0.000 2.943 190 T HA 0.453 4.802 4.350 -0.001 0.000 0.284 190 T C -0.311 174.414 174.700 0.041 0.000 1.015 190 T CA -0.773 61.343 62.100 0.027 0.000 1.042 190 T CB 1.348 70.314 68.868 0.164 0.000 1.055 190 T HN 0.670 nan 8.240 nan 0.000 0.500 191 Q N 0.160 119.976 119.800 0.028 0.000 2.300 191 Q HA 0.382 4.721 4.340 -0.001 0.000 0.280 191 Q C 1.365 177.393 176.000 0.047 0.000 1.033 191 Q CA 1.282 57.102 55.803 0.028 0.000 0.903 191 Q CB -0.293 28.456 28.738 0.019 0.000 1.195 191 Q HN 1.281 nan 8.270 nan 0.000 0.386 192 G N 2.349 111.178 108.800 0.048 0.000 2.176 192 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.253 192 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.253 192 G C 0.087 175.032 174.900 0.075 0.000 0.979 192 G CA 0.320 45.450 45.100 0.050 0.000 0.641 192 G HN 0.915 nan 8.290 nan 0.000 0.530 193 S N -0.510 115.262 115.700 0.120 0.000 2.624 193 S HA 0.681 5.150 4.470 -0.001 0.000 0.263 193 S C 0.103 174.802 174.600 0.164 0.000 1.287 193 S CA 0.554 58.865 58.200 0.185 0.000 0.990 193 S CB 1.795 65.227 63.200 0.386 0.000 0.950 193 S HN 0.567 nan 8.310 nan 0.000 0.561 194 T N 1.291 115.948 114.554 0.172 0.000 2.771 194 T HA 0.542 4.891 4.350 -0.001 0.000 0.281 194 T C -0.559 174.263 174.700 0.204 0.000 0.982 194 T CA -0.443 61.742 62.100 0.141 0.000 0.978 194 T CB 0.087 69.005 68.868 0.082 0.000 0.930 194 T HN 0.764 nan 8.240 nan 0.000 0.447 195 C N 2.764 122.186 119.300 0.203 0.000 2.493 195 C HA 0.942 5.401 4.460 -0.001 0.000 0.326 195 C C 0.397 175.500 174.990 0.189 0.000 1.200 195 C CA -0.843 58.346 59.018 0.284 0.000 1.739 195 C CB 0.851 28.785 27.740 0.323 0.000 2.300 195 C HN 1.003 nan 8.230 nan 0.000 0.500 196 A N 1.805 124.767 122.820 0.236 0.000 2.343 196 A HA 0.796 5.115 4.320 -0.001 0.000 0.316 196 A C -1.146 176.603 177.584 0.276 0.000 1.104 196 A CA -0.291 51.826 52.037 0.134 0.000 0.768 196 A CB 0.886 19.936 19.000 0.084 0.000 1.213 196 A HN 0.732 nan 8.150 nan 0.000 0.456 197 V N 2.838 122.816 119.914 0.108 0.000 2.376 197 V HA 0.389 4.508 4.120 -0.001 0.000 0.287 197 V C -1.214 174.926 176.094 0.076 0.000 1.015 197 V CA -0.251 62.169 62.300 0.201 0.000 0.834 197 V CB 0.776 32.643 31.823 0.073 0.000 1.001 197 V HN 0.710 nan 8.190 nan 0.000 0.428 198 F N 3.085 123.126 119.950 0.153 0.000 2.390 198 F HA 0.717 5.243 4.527 -0.002 0.000 0.361 198 F C 0.937 176.811 175.800 0.123 0.000 1.124 198 F CA -0.063 58.012 58.000 0.125 0.000 1.149 198 F CB 1.383 40.452 39.000 0.116 0.000 1.160 198 F HN 0.763 nan 8.300 nan 0.000 0.501 199 G N 4.082 113.023 108.800 0.235 0.000 3.421 199 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.686 199 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.686 199 G C -0.841 174.143 174.900 0.140 0.000 1.056 199 G CA -1.092 44.119 45.100 0.185 0.000 0.891 199 G HN 0.686 nan 8.290 nan 0.000 0.514 200 L N 2.717 124.017 121.223 0.128 0.000 3.141 200 L HA 0.453 4.792 4.340 -0.001 0.000 0.263 200 L C 1.562 178.488 176.870 0.093 0.000 1.312 200 L CA 0.027 54.934 54.840 0.113 0.000 1.012 200 L CB 0.230 42.381 42.059 0.154 0.000 1.408 200 L HN 0.768 nan 8.230 nan 0.000 0.559 201 G N -0.487 108.363 108.800 0.084 0.000 2.494 201 G HA2 0.329 4.288 3.960 -0.001 0.000 0.270 201 G HA3 0.329 4.288 3.960 -0.001 0.000 0.270 201 G C 1.057 175.996 174.900 0.065 0.000 1.423 201 G CA 0.237 45.378 45.100 0.067 0.000 1.055 201 G HN 0.249 nan 8.290 nan 0.000 0.536 202 G N -1.362 107.472 108.800 0.057 0.000 2.442 202 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.219 202 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.219 202 G C 1.609 176.549 174.900 0.067 0.000 1.141 202 G CA 1.500 46.639 45.100 0.065 0.000 0.763 202 G HN 0.408 nan 8.290 nan 0.000 0.554 203 V N 1.345 121.296 119.914 0.062 0.000 2.323 203 V HA 0.005 4.124 4.120 -0.001 0.000 0.244 203 V C 3.138 179.244 176.094 0.021 0.000 1.041 203 V CA 1.845 64.174 62.300 0.048 0.000 1.025 203 V CB -1.074 30.792 31.823 0.070 0.000 0.656 203 V HN 0.417 nan 8.190 nan 0.000 0.451 204 G N 0.021 108.847 108.800 0.043 0.000 2.422 204 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.218 204 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.218 204 G C 1.601 176.504 174.900 0.004 0.000 1.146 204 G CA 0.899 46.017 45.100 0.030 0.000 0.769 204 G HN 0.459 nan 8.290 nan 0.000 0.547 205 L N 0.768 122.012 121.223 0.035 0.000 2.083 205 L HA -0.084 4.255 4.340 -0.001 0.000 0.209 205 L C 3.134 180.029 176.870 0.040 0.000 1.083 205 L CA 1.204 56.072 54.840 0.046 0.000 0.752 205 L CB -0.307 41.797 42.059 0.075 0.000 0.899 205 L HN 0.168 nan 8.230 nan 0.000 0.433 206 S N -0.673 115.042 115.700 0.026 0.000 2.406 206 S HA -0.110 4.359 4.470 -0.001 0.000 0.228 206 S C 2.061 176.590 174.600 -0.118 0.000 1.020 206 S CA 0.886 59.079 58.200 -0.012 0.000 0.965 206 S CB -0.112 63.031 63.200 -0.096 0.000 0.798 206 S HN 0.153 nan 8.310 nan 0.000 0.488 207 V N 2.309 122.113 119.914 -0.184 0.000 2.287 207 V HA -0.203 3.916 4.120 -0.001 0.000 0.248 207 V C 2.060 177.959 176.094 -0.325 0.000 1.053 207 V CA 1.621 63.701 62.300 -0.367 0.000 1.027 207 V CB -0.680 30.851 31.823 -0.487 0.000 0.646 207 V HN 0.458 nan 8.190 nan 0.000 0.447 208 I N -0.841 119.627 120.570 -0.170 0.000 2.179 208 I HA -0.324 3.845 4.170 -0.001 0.000 0.242 208 I C 2.560 178.649 176.117 -0.047 0.000 1.088 208 I CA 1.877 63.117 61.300 -0.100 0.000 1.357 208 I CB -0.336 37.646 38.000 -0.030 0.000 1.051 208 I HN 0.275 nan 8.210 nan 0.000 0.409 209 M N 0.284 119.903 119.600 0.032 0.000 2.082 209 M HA -0.205 4.274 4.480 -0.001 0.000 0.258 209 M C 2.380 178.739 176.300 0.098 0.000 1.069 209 M CA 2.304 57.696 55.300 0.153 0.000 1.102 209 M CB -1.008 31.785 32.600 0.322 0.000 1.336 209 M HN 0.407 nan 8.290 nan 0.000 0.404 210 G N -0.750 107.985 108.800 -0.108 0.000 2.402 210 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.216 210 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.216 210 G C 1.495 176.186 174.900 -0.347 0.000 1.162 210 G CA 1.000 45.780 45.100 -0.532 0.000 0.777 210 G HN 0.483 nan 8.290 nan 0.000 0.539 211 C N 0.064 119.205 119.300 -0.266 0.000 2.429 211 C HA 0.042 4.501 4.460 -0.001 0.000 0.277 211 C C 2.730 177.663 174.990 -0.095 0.000 1.262 211 C CA 1.213 60.123 59.018 -0.181 0.000 1.733 211 C CB -0.593 27.066 27.740 -0.136 0.000 2.010 211 C HN 0.573 nan 8.230 nan 0.000 0.483 212 K N 1.190 121.560 120.400 -0.051 0.000 2.057 212 K HA -0.104 4.215 4.320 -0.001 0.000 0.206 212 K C 2.130 178.736 176.600 0.010 0.000 1.050 212 K CA 1.522 57.809 56.287 -0.000 0.000 0.935 212 K CB -0.315 32.204 32.500 0.033 0.000 0.715 212 K HN 0.382 nan 8.250 nan 0.000 0.439 213 A N 0.936 123.767 122.820 0.017 0.000 1.978 213 A HA -0.099 4.220 4.320 -0.001 0.000 0.220 213 A C 2.188 179.765 177.584 -0.011 0.000 1.170 213 A CA 1.843 53.909 52.037 0.049 0.000 0.636 213 A CB -0.662 18.411 19.000 0.122 0.000 0.810 213 A HN 0.480 nan 8.150 nan 0.000 0.448 214 A N -1.963 120.808 122.820 -0.082 0.000 2.238 214 A HA 0.405 4.724 4.320 -0.001 0.000 0.208 214 A C 1.746 179.302 177.584 -0.046 0.000 1.177 214 A CA 1.219 53.202 52.037 -0.090 0.000 0.804 214 A CB -0.867 18.032 19.000 -0.169 0.000 0.823 214 A HN 1.922 nan 8.150 nan 0.000 0.482 215 G N -1.836 106.951 108.800 -0.021 0.000 2.132 215 G HA2 0.124 4.083 3.960 -0.001 0.000 0.234 215 G HA3 0.124 4.083 3.960 -0.001 0.000 0.234 215 G C 0.398 175.305 174.900 0.011 0.000 0.989 215 G CA 0.206 45.307 45.100 0.002 0.000 0.676 215 G HN 1.584 nan 8.290 nan 0.000 0.522 216 A N -0.160 122.663 122.820 0.007 0.000 2.531 216 A HA 0.698 5.017 4.320 -0.001 0.000 0.236 216 A C 1.696 179.303 177.584 0.038 0.000 1.062 216 A CA 1.145 53.204 52.037 0.038 0.000 0.760 216 A CB 0.416 19.442 19.000 0.043 0.000 0.995 216 A HN 1.820 nan 8.150 nan 0.000 0.501 217 A N 2.939 125.789 122.820 0.049 0.000 1.975 217 A HA 0.170 4.489 4.320 -0.001 0.000 0.215 217 A C 1.197 178.802 177.584 0.034 0.000 1.170 217 A CA 0.858 52.918 52.037 0.038 0.000 0.656 217 A CB 0.062 19.084 19.000 0.038 0.000 0.821 217 A HN 0.780 nan 8.150 nan 0.000 0.449 218 R N -1.093 119.433 120.500 0.044 0.000 2.628 218 R HA 0.683 5.022 4.340 -0.001 0.000 0.288 218 R C -1.800 174.526 176.300 0.042 0.000 0.980 218 R CA -0.333 55.787 56.100 0.033 0.000 0.891 218 R CB 1.860 32.178 30.300 0.030 0.000 1.188 218 R HN 0.216 nan 8.270 nan 0.000 0.450 219 I N 4.543 125.124 120.570 0.019 0.000 2.517 219 I HA 0.333 4.502 4.170 -0.001 0.000 0.280 219 I C -0.601 175.504 176.117 -0.020 0.000 1.061 219 I CA -0.431 60.879 61.300 0.017 0.000 1.091 219 I CB 1.700 39.705 38.000 0.007 0.000 1.205 219 I HN 0.432 nan 8.210 nan 0.000 0.459 220 I N 5.295 125.847 120.570 -0.030 0.000 2.297 220 I HA 0.386 4.555 4.170 -0.001 0.000 0.291 220 I C 0.981 177.018 176.117 -0.133 0.000 1.033 220 I CA -0.245 60.998 61.300 -0.094 0.000 1.253 220 I CB 1.186 39.124 38.000 -0.103 0.000 1.396 220 I HN 0.587 nan 8.210 nan 0.000 0.476 221 G N 5.668 114.369 108.800 -0.166 0.000 2.395 221 G HA2 0.532 4.491 3.960 -0.001 0.000 0.283 221 G HA3 0.532 4.491 3.960 -0.001 0.000 0.283 221 G C -0.612 174.149 174.900 -0.231 0.000 1.178 221 G CA -0.248 44.756 45.100 -0.160 0.000 0.837 221 G HN 0.374 nan 8.290 nan 0.000 0.518 222 V N 2.987 122.785 119.914 -0.193 0.000 2.483 222 V HA 0.536 4.655 4.120 -0.001 0.000 0.297 222 V C -0.867 175.270 176.094 0.072 0.000 1.027 222 V CA -0.725 61.464 62.300 -0.185 0.000 0.855 222 V CB 1.693 33.142 31.823 -0.623 0.000 0.995 222 V HN 0.811 nan 8.190 nan 0.000 0.424 223 D N 2.559 123.128 120.400 0.282 0.000 2.717 223 D HA 0.356 4.995 4.640 -0.001 0.000 0.223 223 D C 0.583 177.022 176.300 0.231 0.000 1.240 223 D CA -0.489 53.672 54.000 0.269 0.000 0.801 223 D CB 2.582 43.552 40.800 0.283 0.000 1.556 223 D HN 0.499 nan 8.370 nan 0.000 0.462 224 I N -0.304 120.346 120.570 0.132 0.000 3.428 224 I HA 0.186 4.355 4.170 -0.001 0.000 0.286 224 I C 0.504 176.610 176.117 -0.019 0.000 1.287 224 I CA 0.167 61.515 61.300 0.080 0.000 1.396 224 I CB -0.066 37.983 38.000 0.082 0.000 1.062 224 I HN -0.039 nan 8.210 nan 0.000 0.471 225 N N 2.914 121.565 118.700 -0.082 0.000 2.546 225 N HA 0.112 4.851 4.740 -0.001 0.000 0.238 225 N C 0.853 176.088 175.510 -0.458 0.000 0.984 225 N CA -0.469 52.477 53.050 -0.175 0.000 0.935 225 N CB 1.061 39.493 38.487 -0.092 0.000 1.122 225 N HN 0.401 nan 8.380 nan 0.000 0.510 226 K N 1.586 121.625 120.400 -0.603 0.000 2.442 226 K HA -0.049 4.270 4.320 -0.001 0.000 0.198 226 K C -0.073 176.103 176.600 -0.707 0.000 1.042 226 K CA 0.909 56.497 56.287 -1.164 0.000 0.958 226 K CB 0.264 32.399 32.500 -0.608 0.000 0.766 226 K HN 0.212 nan 8.250 nan 0.000 0.474 227 D N 1.503 121.692 120.400 -0.350 0.000 2.351 227 D HA -0.080 4.559 4.640 -0.001 0.000 0.216 227 D C 1.198 177.431 176.300 -0.112 0.000 0.968 227 D CA 0.791 54.689 54.000 -0.170 0.000 0.899 227 D CB 0.158 40.903 40.800 -0.093 0.000 0.907 227 D HN 0.222 nan 8.370 nan 0.000 0.514 228 K N -0.112 120.192 120.400 -0.160 0.000 2.400 228 K HA 0.038 4.357 4.320 -0.001 0.000 0.194 228 K C 1.492 178.201 176.600 0.182 0.000 1.033 228 K CA 0.006 56.300 56.287 0.012 0.000 1.021 228 K CB -0.054 32.473 32.500 0.045 0.000 0.808 228 K HN 0.163 nan 8.250 nan 0.000 0.505 229 F N 1.396 121.360 119.950 0.023 0.000 2.206 229 F HA -0.011 4.515 4.527 -0.001 0.000 0.298 229 F C 2.415 178.226 175.800 0.019 0.000 1.090 229 F CA 0.265 58.276 58.000 0.019 0.000 1.323 229 F CB -1.277 37.734 39.000 0.018 0.000 1.028 229 F HN -0.033 nan 8.300 nan 0.000 0.492 230 A N 0.063 123.007 122.820 0.206 0.000 1.877 230 A HA -0.246 4.073 4.320 -0.001 0.000 0.216 230 A C 2.249 179.889 177.584 0.094 0.000 1.186 230 A CA 2.108 54.217 52.037 0.121 0.000 0.620 230 A CB -0.665 18.383 19.000 0.080 0.000 0.822 230 A HN 0.215 nan 8.150 nan 0.000 0.443 231 K N 0.221 120.675 120.400 0.091 0.000 2.097 231 K HA 0.081 4.400 4.320 -0.001 0.000 0.205 231 K C 1.953 178.601 176.600 0.080 0.000 1.050 231 K CA 1.560 57.892 56.287 0.075 0.000 0.938 231 K CB -0.635 31.907 32.500 0.069 0.000 0.718 231 K HN 0.311 nan 8.250 nan 0.000 0.442 232 A N 1.009 123.890 122.820 0.101 0.000 1.908 232 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 232 A C 1.978 179.592 177.584 0.051 0.000 1.181 232 A CA 1.972 54.057 52.037 0.080 0.000 0.627 232 A CB -0.467 18.593 19.000 0.099 0.000 0.818 232 A HN 0.388 nan 8.150 nan 0.000 0.445 233 K N -0.484 119.947 120.400 0.051 0.000 2.097 233 K HA -0.128 4.191 4.320 -0.001 0.000 0.205 233 K C 1.948 178.571 176.600 0.038 0.000 1.050 233 K CA 1.431 57.737 56.287 0.031 0.000 0.938 233 K CB -0.181 32.337 32.500 0.030 0.000 0.718 233 K HN 0.618 nan 8.250 nan 0.000 0.442 234 E N 0.453 120.681 120.200 0.047 0.000 2.118 234 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 234 E C 1.759 178.390 176.600 0.051 0.000 0.992 234 E CA 1.675 58.102 56.400 0.046 0.000 0.804 234 E CB -0.020 29.708 29.700 0.047 0.000 0.741 234 E HN 0.248 nan 8.360 nan 0.000 0.458 235 V N -3.851 116.098 119.914 0.058 0.000 3.649 235 V HA 0.435 4.554 4.120 -0.001 0.000 0.275 235 V C 1.104 177.233 176.094 0.059 0.000 1.281 235 V CA 0.639 62.981 62.300 0.070 0.000 1.143 235 V CB 0.451 32.326 31.823 0.086 0.000 0.892 235 V HN 0.288 nan 8.190 nan 0.000 0.441 236 G N -0.594 108.231 108.800 0.041 0.000 2.613 236 G HA2 0.115 4.074 3.960 -0.001 0.000 0.199 236 G HA3 0.115 4.074 3.960 -0.001 0.000 0.199 236 G C 0.405 175.313 174.900 0.012 0.000 0.991 236 G CA -0.028 45.089 45.100 0.029 0.000 0.756 236 G HN 1.340 nan 8.290 nan 0.000 0.515 237 A N 1.173 123.996 122.820 0.005 0.000 2.520 237 A HA 0.552 4.871 4.320 -0.001 0.000 0.245 237 A C 1.641 179.212 177.584 -0.022 0.000 1.072 237 A CA 1.600 53.626 52.037 -0.019 0.000 0.761 237 A CB 0.252 19.229 19.000 -0.038 0.000 1.004 237 A HN 1.255 nan 8.150 nan 0.000 0.499 238 T N -0.523 114.015 114.554 -0.027 0.000 3.054 238 T HA 0.193 4.542 4.350 -0.001 0.000 0.259 238 T C 0.351 175.025 174.700 -0.044 0.000 1.092 238 T CA 0.847 62.933 62.100 -0.023 0.000 1.121 238 T CB -0.279 68.583 68.868 -0.011 0.000 0.912 238 T HN 0.854 nan 8.240 nan 0.000 0.489 239 E N -0.704 119.449 120.200 -0.078 0.000 2.390 239 E HA 0.534 4.883 4.350 -0.001 0.000 0.280 239 E C -1.867 174.603 176.600 -0.217 0.000 0.992 239 E CA -1.091 55.239 56.400 -0.118 0.000 0.790 239 E CB 1.177 30.825 29.700 -0.086 0.000 1.248 239 E HN 0.116 nan 8.360 nan 0.000 0.447 240 C N 1.019 120.105 119.300 -0.356 0.000 2.626 240 C HA 0.780 5.239 4.460 -0.001 0.000 0.310 240 C C -0.391 174.220 174.990 -0.632 0.000 1.191 240 C CA -0.539 58.063 59.018 -0.694 0.000 1.517 240 C CB 1.303 28.192 27.740 -1.418 0.000 2.102 240 C HN 0.608 nan 8.230 nan 0.000 0.479 241 V N 1.035 120.666 119.914 -0.471 0.000 2.789 241 V HA 0.705 4.824 4.120 -0.001 0.000 0.311 241 V C -0.936 175.262 176.094 0.173 0.000 1.073 241 V CA -0.432 61.827 62.300 -0.068 0.000 0.921 241 V CB 1.963 33.793 31.823 0.012 0.000 1.009 241 V HN 0.820 nan 8.190 nan 0.000 0.426 242 N N 4.135 123.077 118.700 0.403 0.000 2.469 242 N HA 0.540 5.279 4.740 -0.001 0.000 0.253 242 N C -1.976 173.751 175.510 0.362 0.000 0.970 242 N CA -2.333 50.962 53.050 0.408 0.000 0.940 242 N CB 2.155 40.858 38.487 0.361 0.000 1.128 242 N HN 0.392 nan 8.380 nan 0.000 0.503 243 P HA -0.150 nan 4.420 nan 0.000 0.218 243 P C 0.661 178.123 177.300 0.270 0.000 1.146 243 P CA 1.410 64.668 63.100 0.263 0.000 0.813 243 P CB 0.343 32.149 31.700 0.177 0.000 0.778 244 Q N -0.982 118.933 119.800 0.191 0.000 2.364 244 Q HA -0.132 4.207 4.340 -0.001 0.000 0.207 244 Q C 1.062 177.116 176.000 0.090 0.000 0.970 244 Q CA 0.883 56.760 55.803 0.124 0.000 0.888 244 Q CB -0.427 28.360 28.738 0.082 0.000 0.951 244 Q HN 0.333 nan 8.270 nan 0.000 0.469 245 D N -0.809 119.640 120.400 0.081 0.000 2.355 245 D HA -0.020 4.619 4.640 -0.001 0.000 0.218 245 D C -0.471 175.664 176.300 -0.276 0.000 1.004 245 D CA 0.705 54.627 54.000 -0.130 0.000 0.880 245 D CB 0.211 40.852 40.800 -0.266 0.000 0.911 245 D HN 0.178 nan 8.370 nan 0.000 0.528 246 Y N 0.038 120.361 120.300 0.038 0.000 2.446 246 Y HA 0.285 4.835 4.550 -0.001 0.000 0.338 246 Y C 1.516 177.432 175.900 0.027 0.000 1.055 246 Y CA -0.836 57.282 58.100 0.030 0.000 1.101 246 Y CB 1.744 40.222 38.460 0.030 0.000 1.221 246 Y HN -0.402 nan 8.280 nan 0.000 0.460 247 K N 1.145 121.650 120.400 0.174 0.000 2.228 247 K HA 0.032 4.351 4.320 -0.001 0.000 0.202 247 K C -0.047 176.617 176.600 0.107 0.000 1.051 247 K CA 0.808 57.160 56.287 0.108 0.000 0.960 247 K CB 0.183 32.725 32.500 0.070 0.000 0.743 247 K HN 0.522 nan 8.250 nan 0.000 0.458 248 K N 1.396 121.874 120.400 0.130 0.000 2.087 248 K HA 0.224 4.543 4.320 -0.001 0.000 0.255 248 K C -2.596 174.036 176.600 0.054 0.000 0.988 248 K CA -2.205 54.124 56.287 0.071 0.000 0.915 248 K CB 0.656 33.184 32.500 0.047 0.000 1.043 248 K HN -0.216 nan 8.250 nan 0.000 0.457 249 P HA -0.035 nan 4.420 nan 0.000 0.267 249 P C 0.400 177.686 177.300 -0.023 0.000 1.200 249 P CA -0.041 63.068 63.100 0.015 0.000 0.772 249 P CB 0.410 32.114 31.700 0.006 0.000 0.855 250 I N 2.185 122.751 120.570 -0.007 0.000 2.493 250 I HA -0.231 3.938 4.170 -0.001 0.000 0.254 250 I C 2.174 178.273 176.117 -0.030 0.000 1.160 250 I CA 1.340 62.601 61.300 -0.066 0.000 1.445 250 I CB -0.630 37.378 38.000 0.014 0.000 1.086 250 I HN 0.378 nan 8.210 nan 0.000 0.433 251 Q N 0.358 120.170 119.800 0.021 0.000 2.135 251 Q HA -0.296 4.043 4.340 -0.001 0.000 0.204 251 Q C 1.948 177.925 176.000 -0.038 0.000 0.981 251 Q CA 2.122 57.931 55.803 0.011 0.000 0.856 251 Q CB -0.879 27.847 28.738 -0.020 0.000 0.902 251 Q HN 0.708 nan 8.270 nan 0.000 0.425 252 E N 0.534 120.702 120.200 -0.053 0.000 2.072 252 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 252 E C 2.178 178.727 176.600 -0.084 0.000 0.985 252 E CA 1.158 57.522 56.400 -0.059 0.000 0.801 252 E CB 0.215 29.890 29.700 -0.043 0.000 0.750 252 E HN 0.245 nan 8.360 nan 0.000 0.452 253 V N 1.343 121.171 119.914 -0.143 0.000 2.287 253 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 253 V C 2.452 178.449 176.094 -0.163 0.000 1.053 253 V CA 1.637 63.802 62.300 -0.224 0.000 1.027 253 V CB -0.468 31.027 31.823 -0.546 0.000 0.646 253 V HN 0.335 nan 8.190 nan 0.000 0.447 254 L N -0.485 120.656 121.223 -0.136 0.000 2.093 254 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 254 L C 2.629 179.462 176.870 -0.061 0.000 1.085 254 L CA 1.771 56.557 54.840 -0.091 0.000 0.755 254 L CB -0.926 41.105 42.059 -0.046 0.000 0.904 254 L HN 0.353 nan 8.230 nan 0.000 0.435 255 T N -1.012 113.507 114.554 -0.059 0.000 2.746 255 T HA -0.223 4.126 4.350 -0.001 0.000 0.267 255 T C 1.842 176.512 174.700 -0.050 0.000 1.039 255 T CA 1.398 63.463 62.100 -0.058 0.000 1.142 255 T CB -0.156 68.674 68.868 -0.065 0.000 0.866 255 T HN 0.313 nan 8.240 nan 0.000 0.444 256 E N 1.065 121.235 120.200 -0.049 0.000 2.077 256 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 256 E C 2.189 178.772 176.600 -0.029 0.000 0.989 256 E CA 1.108 57.487 56.400 -0.035 0.000 0.800 256 E CB -0.262 29.420 29.700 -0.030 0.000 0.746 256 E HN 0.507 nan 8.360 nan 0.000 0.452 257 M N 0.511 120.088 119.600 -0.038 0.000 2.159 257 M HA -0.132 4.347 4.480 -0.001 0.000 0.263 257 M C 2.070 178.359 176.300 -0.019 0.000 1.063 257 M CA 1.802 57.086 55.300 -0.028 0.000 1.110 257 M CB -0.094 32.479 32.600 -0.044 0.000 1.374 257 M HN 0.056 nan 8.290 nan 0.000 0.411 258 S N -0.812 114.874 115.700 -0.023 0.000 2.597 258 S HA 0.127 4.597 4.470 -0.001 0.000 0.224 258 S C 0.297 174.891 174.600 -0.009 0.000 0.955 258 S CA -0.472 57.721 58.200 -0.012 0.000 0.933 258 S CB -0.439 62.752 63.200 -0.014 0.000 0.788 258 S HN 0.493 nan 8.310 nan 0.000 0.488 259 N N 1.450 120.142 118.700 -0.013 0.000 2.725 259 N HA -0.177 4.562 4.740 -0.001 0.000 0.251 259 N C 0.703 176.203 175.510 -0.017 0.000 1.031 259 N CA 1.056 54.100 53.050 -0.010 0.000 0.720 259 N CB -1.663 36.825 38.487 0.001 0.000 0.930 259 N HN 1.051 nan 8.380 nan 0.000 0.543 260 G N -2.028 106.751 108.800 -0.036 0.000 2.198 260 G HA2 0.351 4.310 3.960 -0.001 0.000 0.156 260 G HA3 0.351 4.310 3.960 -0.001 0.000 0.156 260 G C 0.282 175.125 174.900 -0.096 0.000 1.012 260 G CA 0.357 45.422 45.100 -0.059 0.000 0.692 260 G HN 1.429 nan 8.290 nan 0.000 0.492 261 G N -1.825 106.925 108.800 -0.084 0.000 2.465 261 G HA2 0.496 4.455 3.960 -0.001 0.000 0.681 261 G HA3 0.496 4.455 3.960 -0.001 0.000 0.681 261 G C -0.035 174.812 174.900 -0.088 0.000 1.340 261 G CA 0.136 45.169 45.100 -0.111 0.000 0.884 261 G HN 1.891 nan 8.290 nan 0.000 0.650 262 V N -0.946 118.923 119.914 -0.075 0.000 3.036 262 V HA 0.631 4.750 4.120 -0.001 0.000 0.308 262 V C 1.095 177.133 176.094 -0.094 0.000 1.070 262 V CA 0.574 62.853 62.300 -0.035 0.000 1.056 262 V CB 1.648 33.483 31.823 0.019 0.000 1.084 262 V HN 0.719 nan 8.190 nan 0.000 0.471 263 D N 0.960 121.318 120.400 -0.070 0.000 2.123 263 D HA 0.071 4.710 4.640 -0.001 0.000 0.200 263 D C -0.096 175.754 176.300 -0.750 0.000 0.976 263 D CA 1.962 55.768 54.000 -0.323 0.000 0.831 263 D CB 0.086 40.736 40.800 -0.250 0.000 0.974 263 D HN 0.575 nan 8.370 nan 0.000 0.469 264 F N -0.135 119.823 119.950 0.013 0.000 2.574 264 F HA 0.239 4.765 4.527 -0.002 0.000 0.313 264 F C 0.006 175.737 175.800 -0.114 0.000 1.130 264 F CA -1.016 56.927 58.000 -0.095 0.000 0.936 264 F CB 2.050 41.039 39.000 -0.017 0.000 1.219 264 F HN -0.320 nan 8.300 nan 0.000 0.445 265 S N 1.596 117.207 115.700 -0.149 0.000 2.599 265 S HA 0.892 5.361 4.470 -0.001 0.000 0.294 265 S C -1.402 172.962 174.600 -0.394 0.000 1.094 265 S CA -0.696 57.480 58.200 -0.039 0.000 0.931 265 S CB 1.876 65.135 63.200 0.099 0.000 1.093 265 S HN 0.333 nan 8.310 nan 0.000 0.488 266 F N 0.445 120.546 119.950 0.250 0.000 2.557 266 F HA 0.478 5.004 4.527 -0.001 0.000 0.316 266 F C 0.122 176.063 175.800 0.235 0.000 1.141 266 F CA -0.635 57.482 58.000 0.195 0.000 0.922 266 F CB 1.942 41.030 39.000 0.145 0.000 1.194 266 F HN 0.604 nan 8.300 nan 0.000 0.443 267 E N 2.973 123.333 120.200 0.267 0.000 2.115 267 E HA 0.425 4.774 4.350 -0.001 0.000 0.282 267 E C -0.799 175.930 176.600 0.215 0.000 0.987 267 E CA -0.124 56.389 56.400 0.188 0.000 0.797 267 E CB 1.576 31.311 29.700 0.059 0.000 1.086 267 E HN 0.522 nan 8.360 nan 0.000 0.397 268 V N 6.456 126.513 119.914 0.238 0.000 2.771 268 V HA 0.226 4.345 4.120 -0.001 0.000 0.355 268 V C 0.745 176.943 176.094 0.173 0.000 1.289 268 V CA -0.081 62.333 62.300 0.190 0.000 1.231 268 V CB -0.423 31.504 31.823 0.173 0.000 1.396 268 V HN 0.605 nan 8.190 nan 0.000 0.628 269 I N 0.374 121.044 120.570 0.168 0.000 3.669 269 I HA 0.599 4.768 4.170 -0.001 0.000 0.255 269 I C 1.551 177.764 176.117 0.160 0.000 1.144 269 I CA 0.696 62.092 61.300 0.161 0.000 1.447 269 I CB 0.587 38.685 38.000 0.162 0.000 1.622 269 I HN 0.419 nan 8.210 nan 0.000 0.435 270 G N 2.444 111.319 108.800 0.125 0.000 2.245 270 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.130 270 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.130 270 G C -0.273 174.657 174.900 0.049 0.000 1.040 270 G CA -0.678 44.478 45.100 0.092 0.000 0.713 270 G HN 0.218 nan 8.290 nan 0.000 0.488 271 R N -0.584 119.945 120.500 0.048 0.000 2.686 271 R HA 0.630 4.969 4.340 -0.001 0.000 0.286 271 R C 1.482 177.794 176.300 0.021 0.000 0.969 271 R CA -0.998 55.121 56.100 0.032 0.000 0.898 271 R CB 1.426 31.754 30.300 0.047 0.000 1.183 271 R HN 0.079 nan 8.270 nan 0.000 0.456 272 L N 1.764 122.996 121.223 0.015 0.000 2.046 272 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 272 L C 2.081 178.965 176.870 0.024 0.000 1.077 272 L CA 1.649 56.502 54.840 0.021 0.000 0.747 272 L CB -0.445 41.624 42.059 0.015 0.000 0.896 272 L HN 0.805 nan 8.230 nan 0.000 0.432 273 D N -0.347 120.062 120.400 0.014 0.000 2.117 273 D HA -0.208 4.431 4.640 -0.001 0.000 0.197 273 D C 1.812 178.093 176.300 -0.032 0.000 0.987 273 D CA 2.124 56.125 54.000 0.002 0.000 0.829 273 D CB -0.484 40.324 40.800 0.012 0.000 0.961 273 D HN 0.407 nan 8.370 nan 0.000 0.460 274 T N -1.307 113.225 114.554 -0.037 0.000 2.995 274 T HA -0.027 4.322 4.350 -0.001 0.000 0.269 274 T C 2.303 176.870 174.700 -0.221 0.000 1.091 274 T CA 0.592 62.609 62.100 -0.140 0.000 1.128 274 T CB -0.362 68.475 68.868 -0.052 0.000 0.891 274 T HN 0.084 nan 8.240 nan 0.000 0.492 275 M N 0.878 120.443 119.600 -0.058 0.000 2.117 275 M HA -0.037 4.442 4.480 -0.001 0.000 0.262 275 M C 2.433 178.764 176.300 0.051 0.000 1.065 275 M CA 1.316 56.648 55.300 0.054 0.000 1.114 275 M CB -0.516 32.180 32.600 0.160 0.000 1.361 275 M HN 0.145 nan 8.290 nan 0.000 0.408 276 V N -0.437 119.480 119.914 0.005 0.000 2.453 276 V HA -0.201 3.918 4.120 -0.001 0.000 0.247 276 V C 2.284 178.252 176.094 -0.210 0.000 1.048 276 V CA 2.024 64.263 62.300 -0.102 0.000 1.049 276 V CB -0.984 30.810 31.823 -0.047 0.000 0.672 276 V HN 0.486 nan 8.190 nan 0.000 0.457 277 T N 0.583 115.013 114.554 -0.206 0.000 2.746 277 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 277 T C 2.083 176.576 174.700 -0.345 0.000 1.039 277 T CA 1.722 63.686 62.100 -0.228 0.000 1.142 277 T CB -0.393 68.364 68.868 -0.185 0.000 0.866 277 T HN 0.566 nan 8.240 nan 0.000 0.444 278 A N 1.138 123.600 122.820 -0.597 0.000 1.902 278 A HA -0.006 4.314 4.320 -0.001 0.000 0.217 278 A C 2.233 179.639 177.584 -0.298 0.000 1.181 278 A CA 1.290 52.979 52.037 -0.581 0.000 0.623 278 A CB -0.778 17.849 19.000 -0.622 0.000 0.818 278 A HN 0.418 nan 8.150 nan 0.000 0.443 279 L N -0.200 120.796 121.223 -0.379 0.000 2.017 279 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 279 L C 2.572 179.206 176.870 -0.394 0.000 1.073 279 L CA 2.674 57.185 54.840 -0.549 0.000 0.745 279 L CB -0.824 40.582 42.059 -1.088 0.000 0.894 279 L HN 0.326 nan 8.230 nan 0.000 0.432 280 S N -1.258 114.248 115.700 -0.323 0.000 2.382 280 S HA -0.221 4.248 4.470 -0.001 0.000 0.228 280 S C 2.289 176.786 174.600 -0.170 0.000 1.027 280 S CA 1.316 59.376 58.200 -0.234 0.000 0.991 280 S CB -0.854 62.237 63.200 -0.181 0.000 0.823 280 S HN 0.794 nan 8.310 nan 0.000 0.469 281 C N 1.176 120.405 119.300 -0.119 0.000 2.500 281 C HA 0.399 4.859 4.460 -0.001 0.000 0.273 281 C C 1.369 176.309 174.990 -0.084 0.000 1.428 281 C CA -1.441 57.545 59.018 -0.053 0.000 1.766 281 C CB -2.397 25.388 27.740 0.076 0.000 1.817 281 C HN 0.535 nan 8.230 nan 0.000 0.543 282 C N 2.648 121.863 119.300 -0.140 0.000 2.644 282 C HA 0.254 4.713 4.460 -0.001 0.000 0.417 282 C C 0.751 175.593 174.990 -0.247 0.000 1.304 282 C CA 0.034 58.938 59.018 -0.189 0.000 2.035 282 C CB -0.140 27.463 27.740 -0.229 0.000 2.673 282 C HN 0.633 nan 8.230 nan 0.000 0.602 283 Q N 2.303 121.910 119.800 -0.321 0.000 2.286 283 Q HA -0.039 4.300 4.340 -0.001 0.000 0.290 283 Q C 1.321 177.048 176.000 -0.456 0.000 1.049 283 Q CA 0.642 56.173 55.803 -0.453 0.000 0.923 283 Q CB 0.537 28.819 28.738 -0.761 0.000 1.183 283 Q HN 0.944 nan 8.270 nan 0.000 0.383 284 E N 3.088 123.077 120.200 -0.350 0.000 2.268 284 E HA -0.154 4.195 4.350 -0.001 0.000 0.195 284 E C 0.980 177.433 176.600 -0.245 0.000 0.995 284 E CA 1.194 57.437 56.400 -0.262 0.000 0.836 284 E CB 0.018 29.603 29.700 -0.192 0.000 0.763 284 E HN 0.575 nan 8.360 nan 0.000 0.491 285 A N 0.599 123.233 122.820 -0.310 0.000 1.997 285 A HA 0.042 4.361 4.320 -0.001 0.000 0.212 285 A C 1.247 178.771 177.584 -0.099 0.000 1.178 285 A CA 0.752 52.684 52.037 -0.175 0.000 0.698 285 A CB -0.225 18.721 19.000 -0.089 0.000 0.842 285 A HN 0.552 nan 8.150 nan 0.000 0.458 286 Y N -3.044 117.191 120.300 -0.109 0.000 2.728 286 Y HA 0.526 5.075 4.550 -0.001 0.000 0.256 286 Y C 0.696 176.481 175.900 -0.192 0.000 1.112 286 Y CA -1.147 56.878 58.100 -0.125 0.000 1.240 286 Y CB -0.822 37.572 38.460 -0.110 0.000 1.337 286 Y HN 0.105 nan 8.280 nan 0.000 0.559 287 G N 1.316 109.938 108.800 -0.296 0.000 2.594 287 G HA2 0.448 4.408 3.960 -0.001 0.000 0.243 287 G HA3 0.448 4.408 3.960 -0.001 0.000 0.243 287 G C -0.995 173.773 174.900 -0.220 0.000 1.229 287 G CA -0.088 44.839 45.100 -0.288 0.000 0.843 287 G HN 0.123 nan 8.290 nan 0.000 0.578 288 V N 0.199 119.958 119.914 -0.259 0.000 2.638 288 V HA 0.614 4.733 4.120 -0.001 0.000 0.306 288 V C -0.070 175.943 176.094 -0.135 0.000 1.052 288 V CA -0.735 61.489 62.300 -0.126 0.000 0.885 288 V CB 1.860 33.684 31.823 0.002 0.000 0.999 288 V HN 0.823 nan 8.190 nan 0.000 0.424 289 S N 3.323 118.974 115.700 -0.082 0.000 2.532 289 S HA 0.803 5.272 4.470 -0.001 0.000 0.299 289 S C -1.071 173.565 174.600 0.060 0.000 1.105 289 S CA -0.432 57.717 58.200 -0.084 0.000 1.018 289 S CB 1.651 64.781 63.200 -0.117 0.000 1.021 289 S HN 0.490 nan 8.310 nan 0.000 0.483 290 V N 6.188 126.048 119.914 -0.090 0.000 2.448 290 V HA 0.496 4.616 4.120 -0.001 0.000 0.295 290 V C -0.255 175.891 176.094 0.087 0.000 1.025 290 V CA -0.686 61.616 62.300 0.002 0.000 0.859 290 V CB 1.494 33.305 31.823 -0.020 0.000 0.988 290 V HN 0.828 nan 8.190 nan 0.000 0.431 291 I N 4.835 125.440 120.570 0.058 0.000 2.352 291 I HA 0.232 4.401 4.170 -0.001 0.000 0.290 291 I C 0.735 176.879 176.117 0.045 0.000 1.036 291 I CA 0.033 61.358 61.300 0.042 0.000 1.336 291 I CB 1.486 39.440 38.000 -0.077 0.000 1.407 291 I HN 0.413 nan 8.210 nan 0.000 0.497 292 V N 5.075 125.049 119.914 0.099 0.000 3.151 292 V HA 0.162 4.281 4.120 -0.001 0.000 0.241 292 V C 1.320 177.471 176.094 0.095 0.000 1.173 292 V CA 0.251 62.612 62.300 0.101 0.000 1.154 292 V CB 0.085 31.992 31.823 0.140 0.000 0.898 292 V HN 0.852 nan 8.190 nan 0.000 0.473 293 G N 0.667 109.529 108.800 0.104 0.000 2.544 293 G HA2 0.367 4.326 3.960 -0.001 0.000 0.242 293 G HA3 0.367 4.326 3.960 -0.001 0.000 0.242 293 G C -0.561 174.390 174.900 0.084 0.000 1.247 293 G CA 0.041 45.210 45.100 0.116 0.000 0.840 293 G HN 0.106 nan 8.290 nan 0.000 0.578 294 V N 5.070 125.060 119.914 0.126 0.000 2.350 294 V HA 0.343 4.462 4.120 -0.001 0.000 0.276 294 V C -1.524 174.549 176.094 -0.035 0.000 1.028 294 V CA -1.081 61.257 62.300 0.064 0.000 0.860 294 V CB 1.432 33.345 31.823 0.150 0.000 0.990 294 V HN 0.714 nan 8.190 nan 0.000 0.453 295 P HA 0.502 nan 4.420 nan 0.000 0.284 295 P C -2.930 174.292 177.300 -0.130 0.000 1.287 295 P CA -2.493 60.553 63.100 -0.090 0.000 0.824 295 P CB 0.692 32.361 31.700 -0.051 0.000 1.180 296 P HA 0.088 nan 4.420 nan 0.000 0.268 296 P C -0.334 176.925 177.300 -0.068 0.000 1.205 296 P CA 0.349 63.388 63.100 -0.103 0.000 0.771 296 P CB -0.159 31.500 31.700 -0.067 0.000 0.858 297 D N 1.678 122.042 120.400 -0.059 0.000 2.533 297 D HA -0.012 4.627 4.640 -0.001 0.000 0.236 297 D C 0.069 176.352 176.300 -0.028 0.000 1.137 297 D CA 1.175 55.153 54.000 -0.036 0.000 0.867 297 D CB -0.076 40.710 40.800 -0.023 0.000 1.170 297 D HN 0.308 nan 8.370 nan 0.000 0.474 298 S N 0.624 116.310 115.700 -0.024 0.000 3.382 298 S HA -0.198 4.271 4.470 -0.001 0.000 0.293 298 S C -0.384 174.204 174.600 -0.020 0.000 1.262 298 S CA 0.456 58.645 58.200 -0.019 0.000 0.969 298 S CB -0.984 62.209 63.200 -0.013 0.000 1.136 298 S HN 0.644 nan 8.310 nan 0.000 0.635 299 Q N 1.332 121.117 119.800 -0.025 0.000 2.256 299 Q HA 0.458 4.797 4.340 -0.001 0.000 0.257 299 Q C 0.112 176.099 176.000 -0.022 0.000 0.936 299 Q CA -0.134 55.657 55.803 -0.020 0.000 0.903 299 Q CB 0.774 29.500 28.738 -0.020 0.000 1.263 299 Q HN 0.516 nan 8.270 nan 0.000 0.440 300 N N 1.641 120.332 118.700 -0.015 0.000 2.487 300 N HA 0.400 5.139 4.740 -0.001 0.000 0.292 300 N C -0.377 175.132 175.510 -0.001 0.000 1.108 300 N CA -0.567 52.475 53.050 -0.013 0.000 0.956 300 N CB 1.050 39.532 38.487 -0.008 0.000 1.176 300 N HN 0.284 nan 8.380 nan 0.000 0.484 301 L N -0.751 120.477 121.223 0.008 0.000 2.416 301 L HA 0.648 4.987 4.340 -0.001 0.000 0.262 301 L C -0.026 176.870 176.870 0.045 0.000 1.093 301 L CA -0.297 54.564 54.840 0.035 0.000 0.801 301 L CB 1.055 43.156 42.059 0.071 0.000 1.191 301 L HN 0.228 nan 8.230 nan 0.000 0.459 302 S N 1.791 117.519 115.700 0.046 0.000 2.482 302 S HA 0.901 5.371 4.470 -0.001 0.000 0.303 302 S C -0.509 174.119 174.600 0.046 0.000 1.091 302 S CA -0.579 57.644 58.200 0.039 0.000 1.057 302 S CB 1.399 64.610 63.200 0.020 0.000 1.031 302 S HN 0.777 nan 8.310 nan 0.000 0.485 303 M N 1.594 121.222 119.600 0.046 0.000 2.603 303 M HA 0.571 5.050 4.480 -0.001 0.000 0.275 303 M C -1.357 174.943 176.300 -0.000 0.000 1.226 303 M CA -0.756 54.554 55.300 0.017 0.000 0.870 303 M CB 1.072 33.694 32.600 0.036 0.000 1.716 303 M HN 0.304 nan 8.290 nan 0.000 0.482 304 N N 2.297 120.975 118.700 -0.037 0.000 2.414 304 N HA 0.438 5.177 4.740 -0.001 0.000 0.256 304 N C -2.040 173.443 175.510 -0.046 0.000 1.029 304 N CA -1.799 51.229 53.050 -0.037 0.000 0.948 304 N CB 1.390 39.847 38.487 -0.049 0.000 1.102 304 N HN 0.594 nan 8.380 nan 0.000 0.496 305 P HA -0.080 nan 4.420 nan 0.000 0.230 305 P C 1.422 178.699 177.300 -0.038 0.000 1.158 305 P CA 0.556 63.646 63.100 -0.016 0.000 0.769 305 P CB 0.288 31.991 31.700 0.006 0.000 0.807 306 M N -0.664 118.908 119.600 -0.047 0.000 2.267 306 M HA -0.086 4.394 4.480 -0.001 0.000 0.263 306 M C 2.116 178.366 176.300 -0.084 0.000 1.063 306 M CA 1.119 56.385 55.300 -0.056 0.000 1.090 306 M CB -1.454 31.114 32.600 -0.053 0.000 1.392 306 M HN 0.033 nan 8.290 nan 0.000 0.422 307 L N -0.702 120.453 121.223 -0.113 0.000 2.079 307 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 307 L C 2.270 179.043 176.870 -0.160 0.000 1.081 307 L CA 1.070 55.811 54.840 -0.166 0.000 0.752 307 L CB -0.593 41.321 42.059 -0.242 0.000 0.896 307 L HN 0.293 nan 8.230 nan 0.000 0.433 308 L N -1.523 119.631 121.223 -0.114 0.000 2.168 308 L HA -0.117 4.222 4.340 -0.001 0.000 0.203 308 L C 2.394 179.233 176.870 -0.051 0.000 1.078 308 L CA 0.208 55.004 54.840 -0.073 0.000 0.780 308 L CB -0.289 41.763 42.059 -0.011 0.000 0.939 308 L HN 0.154 nan 8.230 nan 0.000 0.451 309 L N 0.317 121.514 121.223 -0.044 0.000 2.127 309 L HA -0.224 4.115 4.340 -0.001 0.000 0.211 309 L C 2.743 179.589 176.870 -0.041 0.000 1.089 309 L CA 1.990 56.811 54.840 -0.033 0.000 0.757 309 L CB -0.391 41.651 42.059 -0.029 0.000 0.899 309 L HN 0.351 nan 8.230 nan 0.000 0.434 310 S N -1.675 113.989 115.700 -0.060 0.000 2.447 310 S HA 0.135 4.604 4.470 -0.001 0.000 0.233 310 S C 1.559 176.121 174.600 -0.063 0.000 1.006 310 S CA 0.675 58.836 58.200 -0.065 0.000 0.957 310 S CB -0.082 63.065 63.200 -0.088 0.000 0.773 310 S HN 0.636 nan 8.310 nan 0.000 0.507 311 G N 0.458 109.219 108.800 -0.065 0.000 2.559 311 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.202 311 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.202 311 G C 0.038 174.900 174.900 -0.063 0.000 0.992 311 G CA -0.717 44.353 45.100 -0.049 0.000 0.764 311 G HN 0.426 nan 8.290 nan 0.000 0.525 312 R N 0.859 121.297 120.500 -0.104 0.000 2.698 312 R HA 0.439 4.778 4.340 -0.001 0.000 0.266 312 R C -0.336 175.929 176.300 -0.059 0.000 1.026 312 R CA 0.849 56.875 56.100 -0.123 0.000 1.102 312 R CB 0.298 30.480 30.300 -0.196 0.000 0.978 312 R HN 0.129 nan 8.270 nan 0.000 0.436 313 T N 1.970 116.501 114.554 -0.040 0.000 2.797 313 T HA 0.236 4.585 4.350 -0.001 0.000 0.279 313 T C -1.258 173.502 174.700 0.100 0.000 0.991 313 T CA -0.465 61.656 62.100 0.035 0.000 0.979 313 T CB 0.824 69.713 68.868 0.035 0.000 0.943 313 T HN 0.398 nan 8.240 nan 0.000 0.444 314 W N 4.171 125.434 121.300 -0.062 0.000 2.600 314 W HA 0.608 5.267 4.660 -0.002 0.000 0.325 314 W C -0.712 175.771 176.519 -0.059 0.000 1.034 314 W CA -1.569 55.733 57.345 -0.071 0.000 1.226 314 W CB 0.883 30.302 29.460 -0.070 0.000 1.379 314 W HN 0.600 nan 8.180 nan 0.000 0.466 315 K N 2.822 123.299 120.400 0.127 0.000 2.495 315 K HA 0.885 5.204 4.320 -0.001 0.000 0.268 315 K C -0.210 176.322 176.600 -0.114 0.000 1.008 315 K CA -1.146 55.115 56.287 -0.043 0.000 0.882 315 K CB 2.192 34.690 32.500 -0.005 0.000 1.443 315 K HN 0.480 nan 8.250 nan 0.000 0.447 316 G N -0.277 108.436 108.800 -0.144 0.000 2.818 316 G HA2 0.724 4.683 3.960 -0.001 0.000 0.286 316 G HA3 0.724 4.683 3.960 -0.001 0.000 0.286 316 G C -1.145 173.697 174.900 -0.097 0.000 1.364 316 G CA -0.720 44.305 45.100 -0.125 0.000 0.938 316 G HN 0.883 nan 8.290 nan 0.000 0.490 317 C N -0.862 118.393 119.300 -0.075 0.000 3.285 317 C HA 0.780 5.239 4.460 -0.001 0.000 0.325 317 C C -1.097 173.870 174.990 -0.039 0.000 1.304 317 C CA -1.159 57.817 59.018 -0.069 0.000 1.319 317 C CB 0.726 28.440 27.740 -0.044 0.000 1.640 317 C HN 0.647 nan 8.230 nan 0.000 0.477 318 I N 2.408 122.960 120.570 -0.030 0.000 2.412 318 I HA 0.455 4.624 4.170 -0.001 0.000 0.296 318 I C 0.450 176.720 176.117 0.254 0.000 0.987 318 I CA -0.238 61.127 61.300 0.109 0.000 1.180 318 I CB 1.014 39.032 38.000 0.031 0.000 1.340 318 I HN 1.025 nan 8.210 nan 0.000 0.455 319 F N 5.797 125.854 119.950 0.178 0.000 3.091 319 F HA -0.255 4.271 4.527 -0.001 0.000 0.288 319 F C 1.221 177.103 175.800 0.137 0.000 0.907 319 F CA 1.002 59.102 58.000 0.167 0.000 1.028 319 F CB -1.175 37.794 39.000 -0.052 0.000 1.022 319 F HN 0.891 nan 8.300 nan 0.000 0.665 320 G N -0.120 108.659 108.800 -0.035 0.000 2.168 320 G HA2 0.085 4.045 3.960 -0.001 0.000 0.257 320 G HA3 0.085 4.045 3.960 -0.001 0.000 0.257 320 G C 2.235 176.889 174.900 -0.411 0.000 0.997 320 G CA 1.135 46.089 45.100 -0.244 0.000 0.708 320 G HN 2.326 nan 8.290 nan 0.000 0.520 321 G N -1.997 106.694 108.800 -0.181 0.000 2.184 321 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.264 321 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.264 321 G C 0.367 175.197 174.900 -0.118 0.000 0.975 321 G CA 0.553 45.560 45.100 -0.155 0.000 0.642 321 G HN 1.203 nan 8.290 nan 0.000 0.536 322 F N 1.662 121.614 119.950 0.003 0.000 2.456 322 F HA 0.401 4.927 4.527 -0.001 0.000 0.358 322 F C 1.327 177.227 175.800 0.167 0.000 1.095 322 F CA -0.318 57.708 58.000 0.043 0.000 1.216 322 F CB 0.765 39.716 39.000 -0.083 0.000 1.125 322 F HN -0.066 nan 8.300 nan 0.000 0.549 323 K N 2.423 123.021 120.400 0.329 0.000 2.395 323 K HA 0.027 4.346 4.320 -0.001 0.000 0.283 323 K C 1.211 177.955 176.600 0.241 0.000 1.068 323 K CA 0.211 56.634 56.287 0.227 0.000 1.039 323 K CB 0.475 33.069 32.500 0.157 0.000 0.924 323 K HN 0.795 nan 8.250 nan 0.000 0.468 324 S N 3.426 119.242 115.700 0.194 0.000 2.356 324 S HA -0.228 4.241 4.470 -0.001 0.000 0.223 324 S C 1.914 176.577 174.600 0.104 0.000 1.032 324 S CA 0.995 59.304 58.200 0.181 0.000 1.005 324 S CB -0.067 63.060 63.200 -0.121 0.000 0.867 324 S HN 0.645 nan 8.310 nan 0.000 0.449 325 K N 1.019 121.445 120.400 0.043 0.000 2.155 325 K HA -0.062 4.257 4.320 -0.001 0.000 0.203 325 K C 1.433 178.060 176.600 0.044 0.000 1.052 325 K CA 1.373 57.676 56.287 0.027 0.000 0.948 325 K CB -0.173 32.330 32.500 0.005 0.000 0.728 325 K HN 0.280 nan 8.250 nan 0.000 0.448 326 D N -0.161 120.276 120.400 0.062 0.000 2.117 326 D HA -0.087 4.552 4.640 -0.001 0.000 0.198 326 D C 1.775 178.109 176.300 0.057 0.000 0.982 326 D CA 1.180 55.217 54.000 0.062 0.000 0.828 326 D CB 0.008 40.855 40.800 0.077 0.000 0.967 326 D HN 0.110 nan 8.370 nan 0.000 0.464 327 S N -0.239 115.502 115.700 0.068 0.000 2.421 327 S HA -0.016 4.453 4.470 -0.001 0.000 0.224 327 S C 2.327 176.889 174.600 -0.063 0.000 1.035 327 S CA 0.035 58.222 58.200 -0.021 0.000 0.953 327 S CB 0.051 63.194 63.200 -0.095 0.000 0.810 327 S HN 0.033 nan 8.310 nan 0.000 0.497 328 V N 3.159 123.090 119.914 0.028 0.000 2.282 328 V HA -0.134 3.985 4.120 -0.001 0.000 0.249 328 V C -0.855 175.259 176.094 0.034 0.000 1.057 328 V CA 1.927 64.258 62.300 0.051 0.000 1.032 328 V CB -1.600 30.291 31.823 0.113 0.000 0.645 328 V HN 0.335 nan 8.190 nan 0.000 0.447 329 P HA -0.126 nan 4.420 nan 0.000 0.218 329 P C 1.582 178.902 177.300 0.033 0.000 1.149 329 P CA 1.183 64.302 63.100 0.032 0.000 0.817 329 P CB 0.021 31.738 31.700 0.027 0.000 0.785 330 K N 0.127 120.542 120.400 0.025 0.000 2.057 330 K HA -0.059 4.260 4.320 -0.001 0.000 0.206 330 K C 1.931 178.566 176.600 0.058 0.000 1.050 330 K CA 1.311 57.618 56.287 0.034 0.000 0.935 330 K CB -1.249 31.270 32.500 0.030 0.000 0.715 330 K HN 0.028 nan 8.250 nan 0.000 0.439 331 L N -0.250 120.996 121.223 0.038 0.000 2.046 331 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 331 L C 2.234 179.235 176.870 0.219 0.000 1.077 331 L CA 0.953 55.880 54.840 0.145 0.000 0.747 331 L CB -0.445 41.623 42.059 0.015 0.000 0.896 331 L HN -0.013 nan 8.230 nan 0.000 0.432 332 V N -0.012 119.976 119.914 0.124 0.000 2.343 332 V HA -0.308 3.812 4.120 -0.001 0.000 0.247 332 V C 2.746 178.891 176.094 0.084 0.000 1.051 332 V CA 1.820 64.187 62.300 0.112 0.000 1.036 332 V CB -0.888 30.978 31.823 0.071 0.000 0.654 332 V HN 0.495 nan 8.190 nan 0.000 0.451 333 A N -0.120 122.728 122.820 0.048 0.000 1.908 333 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 333 A C 1.981 179.544 177.584 -0.035 0.000 1.181 333 A CA 2.114 54.155 52.037 0.007 0.000 0.627 333 A CB -0.636 18.372 19.000 0.013 0.000 0.818 333 A HN 0.545 nan 8.150 nan 0.000 0.445 334 D N -1.161 119.237 120.400 -0.004 0.000 2.117 334 D HA -0.125 4.514 4.640 -0.001 0.000 0.197 334 D C 1.584 177.670 176.300 -0.358 0.000 0.987 334 D CA 1.223 55.186 54.000 -0.062 0.000 0.829 334 D CB -0.457 40.432 40.800 0.149 0.000 0.961 334 D HN 0.474 nan 8.370 nan 0.000 0.460 335 F N 1.076 120.616 119.950 -0.684 0.000 2.134 335 F HA -0.123 4.403 4.527 -0.002 0.000 0.299 335 F C 2.249 177.760 175.800 -0.481 0.000 1.097 335 F CA 1.270 58.692 58.000 -0.964 0.000 1.264 335 F CB -0.306 38.255 39.000 -0.732 0.000 1.001 335 F HN -0.151 nan 8.300 nan 0.000 0.479 336 M N -0.083 119.277 119.600 -0.401 0.000 2.296 336 M HA -0.094 4.385 4.480 -0.001 0.000 0.265 336 M C 1.993 178.081 176.300 -0.352 0.000 1.064 336 M CA 1.390 56.457 55.300 -0.389 0.000 1.109 336 M CB -0.547 31.965 32.600 -0.147 0.000 1.396 336 M HN 0.277 nan 8.290 nan 0.000 0.430 337 A N 0.068 122.714 122.820 -0.289 0.000 2.278 337 A HA 0.048 4.367 4.320 -0.001 0.000 0.212 337 A C 0.733 178.163 177.584 -0.256 0.000 1.213 337 A CA 0.162 52.068 52.037 -0.218 0.000 0.840 337 A CB -0.460 18.460 19.000 -0.133 0.000 0.866 337 A HN 0.539 nan 8.150 nan 0.000 0.489 338 K N -1.176 118.981 120.400 -0.404 0.000 3.192 338 K HA -0.211 4.108 4.320 -0.001 0.000 0.278 338 K C 0.588 177.034 176.600 -0.256 0.000 1.164 338 K CA 1.215 57.276 56.287 -0.377 0.000 0.816 338 K CB -1.512 30.832 32.500 -0.259 0.000 1.256 338 K HN 0.610 nan 8.250 nan 0.000 0.497 339 K N 0.054 120.287 120.400 -0.278 0.000 2.296 339 K HA -0.018 4.301 4.320 -0.001 0.000 0.200 339 K C 0.702 177.341 176.600 0.065 0.000 1.048 339 K CA 1.282 57.524 56.287 -0.074 0.000 0.966 339 K CB -0.004 32.509 32.500 0.021 0.000 0.754 339 K HN 0.359 nan 8.250 nan 0.000 0.466 340 F N -1.877 118.050 119.950 -0.038 0.000 2.685 340 F HA 0.680 5.206 4.527 -0.001 0.000 0.315 340 F C -1.423 174.366 175.800 -0.018 0.000 1.126 340 F CA -1.844 56.136 58.000 -0.034 0.000 0.950 340 F CB 0.892 39.809 39.000 -0.139 0.000 1.360 340 F HN -0.301 nan 8.300 nan 0.000 0.469 341 A N 1.372 124.343 122.820 0.252 0.000 2.340 341 A HA 0.790 5.110 4.320 -0.001 0.000 0.331 341 A C -0.458 177.239 177.584 0.188 0.000 1.140 341 A CA -0.723 51.432 52.037 0.198 0.000 0.801 341 A CB 1.218 20.297 19.000 0.130 0.000 1.234 341 A HN 0.984 nan 8.150 nan 0.000 0.469 342 L N 0.189 121.501 121.223 0.148 0.000 2.609 342 L HA 0.104 4.443 4.340 -0.001 0.000 0.230 342 L C 1.105 177.991 176.870 0.028 0.000 1.064 342 L CA 0.122 54.951 54.840 -0.018 0.000 0.873 342 L CB -0.098 41.793 42.059 -0.279 0.000 1.139 342 L HN 0.655 nan 8.230 nan 0.000 0.490 343 D N 1.084 121.523 120.400 0.066 0.000 2.172 343 D HA -0.160 4.479 4.640 -0.001 0.000 0.196 343 D C -0.687 175.637 176.300 0.041 0.000 0.999 343 D CA 1.461 55.488 54.000 0.046 0.000 0.856 343 D CB -1.202 39.628 40.800 0.050 0.000 0.934 343 D HN 0.239 nan 8.370 nan 0.000 0.453 344 P HA -0.060 nan 4.420 nan 0.000 0.221 344 P C 1.417 178.752 177.300 0.058 0.000 1.145 344 P CA 0.736 63.871 63.100 0.059 0.000 0.795 344 P CB -0.017 31.731 31.700 0.079 0.000 0.775 345 L N -1.915 119.346 121.223 0.064 0.000 2.418 345 L HA 0.074 4.413 4.340 -0.001 0.000 0.218 345 L C 1.035 177.932 176.870 0.045 0.000 1.125 345 L CA 0.239 55.117 54.840 0.064 0.000 0.835 345 L CB -0.308 41.800 42.059 0.081 0.000 0.953 345 L HN -0.086 nan 8.230 nan 0.000 0.454 346 I N 0.370 120.957 120.570 0.027 0.000 2.297 346 I HA 0.044 4.213 4.170 -0.001 0.000 0.291 346 I C 1.232 177.347 176.117 -0.005 0.000 1.033 346 I CA -0.061 61.249 61.300 0.016 0.000 1.253 346 I CB 1.515 39.517 38.000 0.003 0.000 1.396 346 I HN 0.054 nan 8.210 nan 0.000 0.476 347 T N 0.530 115.090 114.554 0.010 0.000 2.990 347 T HA 0.220 4.569 4.350 -0.001 0.000 0.249 347 T C 0.357 174.824 174.700 -0.388 0.000 1.039 347 T CA 0.271 62.306 62.100 -0.110 0.000 1.036 347 T CB 0.021 68.898 68.868 0.014 0.000 0.994 347 T HN 0.515 nan 8.240 nan 0.000 0.489 348 H N -0.530 118.525 119.070 -0.024 0.000 2.974 348 H HA 0.702 5.257 4.556 -0.002 0.000 0.366 348 H C -1.618 173.688 175.328 -0.037 0.000 1.155 348 H CA -0.776 55.254 56.048 -0.031 0.000 1.186 348 H CB 2.342 32.079 29.762 -0.041 0.000 1.799 348 H HN 0.034 nan 8.280 nan 0.000 0.541 349 V N 4.165 124.121 119.914 0.070 0.000 2.482 349 V HA 0.397 4.516 4.120 -0.001 0.000 0.295 349 V C -0.711 175.390 176.094 0.013 0.000 1.026 349 V CA -0.533 61.781 62.300 0.023 0.000 0.856 349 V CB 1.249 33.074 31.823 0.003 0.000 1.001 349 V HN 0.491 nan 8.190 nan 0.000 0.424 350 L N 6.068 127.282 121.223 -0.014 0.000 2.354 350 L HA 0.664 5.003 4.340 -0.001 0.000 0.264 350 L C -2.467 174.368 176.870 -0.059 0.000 1.008 350 L CA -2.179 52.641 54.840 -0.034 0.000 0.819 350 L CB 3.069 45.095 42.059 -0.055 0.000 1.339 350 L HN 0.355 nan 8.230 nan 0.000 0.420 351 P HA -0.041 nan 4.420 nan 0.000 0.269 351 P C 0.512 177.750 177.300 -0.102 0.000 1.215 351 P CA -0.151 62.913 63.100 -0.059 0.000 0.780 351 P CB 0.569 32.249 31.700 -0.034 0.000 0.898 352 F N 2.747 122.500 119.950 -0.327 0.000 2.154 352 F HA -0.230 4.296 4.527 -0.002 0.000 0.301 352 F C 1.675 177.316 175.800 -0.265 0.000 1.087 352 F CA 1.887 59.618 58.000 -0.447 0.000 1.274 352 F CB -0.670 37.898 39.000 -0.720 0.000 1.009 352 F HN 0.270 nan 8.300 nan 0.000 0.485 353 E N 0.284 120.313 120.200 -0.284 0.000 2.331 353 E HA -0.175 4.174 4.350 -0.001 0.000 0.199 353 E C 1.338 177.763 176.600 -0.292 0.000 1.008 353 E CA 1.178 57.394 56.400 -0.306 0.000 0.843 353 E CB -0.302 29.334 29.700 -0.106 0.000 0.761 353 E HN 0.411 nan 8.360 nan 0.000 0.507 354 K N 0.248 120.498 120.400 -0.249 0.000 2.577 354 K HA 0.196 4.515 4.320 -0.001 0.000 0.210 354 K C 1.359 177.831 176.600 -0.214 0.000 1.048 354 K CA -0.167 56.010 56.287 -0.184 0.000 1.188 354 K CB 0.119 32.549 32.500 -0.116 0.000 0.910 354 K HN 0.162 nan 8.250 nan 0.000 0.483 355 I N 1.134 121.490 120.570 -0.357 0.000 2.194 355 I HA -0.391 3.778 4.170 -0.001 0.000 0.246 355 I C 1.492 177.567 176.117 -0.071 0.000 1.093 355 I CA 1.572 62.666 61.300 -0.343 0.000 1.355 355 I CB 0.111 37.687 38.000 -0.707 0.000 1.046 355 I HN 0.329 nan 8.210 nan 0.000 0.413 356 N N 0.787 119.449 118.700 -0.063 0.000 2.120 356 N HA -0.213 4.526 4.740 -0.001 0.000 0.188 356 N C 1.703 177.254 175.510 0.068 0.000 1.024 356 N CA 1.580 54.666 53.050 0.060 0.000 0.852 356 N CB -0.302 38.194 38.487 0.015 0.000 1.003 356 N HN 0.469 nan 8.380 nan 0.000 0.424 357 E N 0.291 120.485 120.200 -0.009 0.000 2.085 357 E HA -0.077 4.272 4.350 -0.001 0.000 0.194 357 E C 2.069 178.640 176.600 -0.048 0.000 0.994 357 E CA 1.167 57.549 56.400 -0.030 0.000 0.801 357 E CB -0.653 29.014 29.700 -0.056 0.000 0.743 357 E HN 0.407 nan 8.360 nan 0.000 0.453 358 G N -0.227 108.536 108.800 -0.062 0.000 2.440 358 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.218 358 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.218 358 G C 1.239 176.052 174.900 -0.145 0.000 1.154 358 G CA 0.580 45.599 45.100 -0.137 0.000 0.767 358 G HN 0.172 nan 8.290 nan 0.000 0.552 359 F N 1.351 121.249 119.950 -0.087 0.000 2.186 359 F HA 0.040 4.566 4.527 -0.001 0.000 0.299 359 F C 2.399 178.182 175.800 -0.028 0.000 1.090 359 F CA 1.247 59.235 58.000 -0.020 0.000 1.307 359 F CB 0.000 39.044 39.000 0.073 0.000 1.019 359 F HN 0.061 nan 8.300 nan 0.000 0.489 360 D N 0.152 120.621 120.400 0.115 0.000 2.144 360 D HA -0.132 4.507 4.640 -0.001 0.000 0.199 360 D C 2.453 178.738 176.300 -0.025 0.000 0.984 360 D CA 1.017 55.042 54.000 0.041 0.000 0.834 360 D CB -0.468 40.341 40.800 0.015 0.000 0.955 360 D HN 0.240 nan 8.370 nan 0.000 0.465 361 L N 0.114 121.281 121.223 -0.093 0.000 2.046 361 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 361 L C 2.388 179.182 176.870 -0.127 0.000 1.077 361 L CA 0.484 55.222 54.840 -0.170 0.000 0.747 361 L CB -0.295 41.545 42.059 -0.365 0.000 0.896 361 L HN 0.075 nan 8.230 nan 0.000 0.432 362 L N -0.033 121.117 121.223 -0.121 0.000 1.994 362 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 362 L C 2.710 179.563 176.870 -0.027 0.000 1.071 362 L CA 1.728 56.514 54.840 -0.090 0.000 0.745 362 L CB -0.411 41.560 42.059 -0.147 0.000 0.892 362 L HN 0.061 nan 8.230 nan 0.000 0.431 363 R N -0.587 119.918 120.500 0.008 0.000 2.120 363 R HA -0.109 4.230 4.340 -0.001 0.000 0.234 363 R C 2.282 178.593 176.300 0.019 0.000 1.123 363 R CA 1.377 57.499 56.100 0.036 0.000 0.975 363 R CB -0.567 29.772 30.300 0.065 0.000 0.866 363 R HN 0.650 nan 8.270 nan 0.000 0.446 364 S N -0.935 114.765 115.700 0.000 0.000 2.561 364 S HA 0.071 4.540 4.470 -0.001 0.000 0.225 364 S C 1.488 176.086 174.600 -0.004 0.000 0.977 364 S CA 0.552 58.750 58.200 -0.003 0.000 0.926 364 S CB 0.490 63.682 63.200 -0.014 0.000 0.769 364 S HN 0.521 nan 8.310 nan 0.000 0.533 365 G N 1.112 109.908 108.800 -0.006 0.000 2.175 365 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.244 365 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.244 365 G C 0.564 175.463 174.900 -0.001 0.000 0.982 365 G CA 0.482 45.581 45.100 -0.002 0.000 0.641 365 G HN 0.597 nan 8.290 nan 0.000 0.527 366 E N 0.607 120.802 120.200 -0.008 0.000 2.170 366 E HA 0.172 4.521 4.350 -0.001 0.000 0.191 366 E C 1.581 178.223 176.600 0.071 0.000 0.981 366 E CA 1.082 57.494 56.400 0.020 0.000 0.830 366 E CB 0.033 29.735 29.700 0.004 0.000 0.775 366 E HN 0.725 nan 8.360 nan 0.000 0.470 367 S N -0.619 115.088 115.700 0.013 0.000 2.690 367 S HA 0.335 4.804 4.470 -0.001 0.000 0.291 367 S C 0.845 175.480 174.600 0.059 0.000 1.138 367 S CA -1.053 57.193 58.200 0.077 0.000 1.013 367 S CB 1.458 64.601 63.200 -0.096 0.000 1.053 367 S HN 0.077 nan 8.310 nan 0.000 0.539 368 I N 0.087 120.710 120.570 0.089 0.000 4.682 368 I HA 0.329 4.498 4.170 -0.001 0.000 0.229 368 I C 0.710 176.846 176.117 0.032 0.000 0.980 368 I CA 0.393 61.725 61.300 0.055 0.000 1.588 368 I CB -0.681 37.356 38.000 0.062 0.000 1.448 368 I HN 0.524 nan 8.210 nan 0.000 0.457 369 R N 1.441 121.967 120.500 0.044 0.000 2.338 369 R HA 0.408 4.748 4.340 -0.001 0.000 0.317 369 R C -0.873 175.449 176.300 0.036 0.000 0.968 369 R CA -0.294 55.816 56.100 0.015 0.000 0.849 369 R CB 1.182 31.493 30.300 0.018 0.000 1.128 369 R HN 0.229 nan 8.270 nan 0.000 0.448 370 T N 4.246 118.789 114.554 -0.017 0.000 2.771 370 T HA 0.380 4.729 4.350 -0.001 0.000 0.291 370 T C 0.523 175.202 174.700 -0.035 0.000 0.954 370 T CA -0.377 61.714 62.100 -0.015 0.000 1.045 370 T CB 0.685 69.493 68.868 -0.100 0.000 0.917 370 T HN 0.185 nan 8.240 nan 0.000 0.484 371 I N 4.461 125.025 120.570 -0.011 0.000 2.321 371 I HA 0.319 4.488 4.170 -0.001 0.000 0.291 371 I C 0.138 176.232 176.117 -0.040 0.000 0.998 371 I CA -0.822 60.468 61.300 -0.016 0.000 1.227 371 I CB 0.877 38.875 38.000 -0.004 0.000 1.368 371 I HN 0.483 nan 8.210 nan 0.000 0.466 372 L N 6.302 127.487 121.223 -0.063 0.000 2.276 372 L HA 0.389 4.728 4.340 -0.001 0.000 0.286 372 L C 0.517 177.278 176.870 -0.182 0.000 1.061 372 L CA -0.437 54.325 54.840 -0.129 0.000 0.807 372 L CB 1.284 43.254 42.059 -0.149 0.000 1.177 372 L HN 0.649 nan 8.230 nan 0.000 0.429 373 T N -0.630 113.821 114.554 -0.171 0.000 2.797 373 T HA 0.573 4.922 4.350 -0.001 0.000 0.279 373 T C -0.142 174.442 174.700 -0.194 0.000 0.991 373 T CA -0.618 61.411 62.100 -0.118 0.000 0.979 373 T CB 0.950 69.803 68.868 -0.025 0.000 0.943 373 T HN 0.096 nan 8.240 nan 0.000 0.444 374 F N 0.000 119.940 119.950 -0.016 0.000 2.286 374 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 374 F CA 0.000 57.972 58.000 -0.046 0.000 1.383 374 F CB 0.000 38.888 39.000 -0.188 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574