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 2gx8_1_A DATA FIRST_RESID 4 DATA SEQUENCE IPNGHEIISL FESMYPKHLA MEGDKIGLQI GALNKPVRHV LIALDVTEEV DATA SEQUENCE VDEAIQLGAN VIIAHHPLIF NPLKAIHTDK AYGKIIEKCI KNDIAIYAAH DATA SEQUENCE TNVDVAKGGV NDLLAEALGL QNTEVLAPTY AEEMKKVVVF VPVTHAEEVR DATA SEQUENCE KALGDAGAGH IGNYSHCTFS SEGTGTFVPQ XXXXXXXXXX XQLERVEEVR DATA SEQUENCE IETIIPASLQ RKVIKAMVTA HPYEEVAYDV YPLDNKGETL GLGKIGYLQE DATA SEQUENCE EMTLGQFAEH VKQSLDVKGA RVVGKLDDKV RKVAVLGGDG NKYINQAKFK DATA SEQUENCE GADVYVTGDM YYHVAHDAMM LGLNIVDPGH NVEKVMKQGV QKQLQEKVDA DATA SEQUENCE KKLNVHIHAS QLHTDPFIFV 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.101 176.117 -0.027 0.000 1.063 4 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 4 I CB 0.000 37.986 38.000 -0.024 0.000 1.214 5 P HA 0.417 nan 4.420 nan 0.000 0.281 5 P C -0.831 176.458 177.300 -0.019 0.000 1.281 5 P CA -0.385 62.701 63.100 -0.023 0.000 0.811 5 P CB 1.066 32.748 31.700 -0.031 0.000 1.154 6 N N -1.635 117.063 118.700 -0.004 0.000 2.408 6 N HA 0.250 4.992 4.740 0.002 0.000 0.260 6 N C 1.625 177.112 175.510 -0.038 0.000 1.242 6 N CA -0.298 52.749 53.050 -0.005 0.000 0.959 6 N CB 0.514 39.033 38.487 0.054 0.000 1.201 6 N HN 0.544 nan 8.380 nan 0.000 0.511 7 G N -0.352 108.388 108.800 -0.100 0.000 2.408 7 G HA2 -0.234 3.728 3.960 0.002 0.000 0.217 7 G HA3 -0.234 3.728 3.960 0.002 0.000 0.217 7 G C 1.067 175.884 174.900 -0.140 0.000 1.150 7 G CA 0.733 45.740 45.100 -0.155 0.000 0.776 7 G HN 0.607 nan 8.290 nan 0.000 0.542 8 H N 1.537 120.592 119.070 -0.025 0.000 2.319 8 H HA -0.117 4.441 4.556 0.004 0.000 0.297 8 H C 2.673 177.991 175.328 -0.017 0.000 1.097 8 H CA 1.756 57.795 56.048 -0.015 0.000 1.285 8 H CB -0.259 29.504 29.762 0.003 0.000 1.368 8 H HN 0.670 nan 8.280 nan 0.000 0.495 9 E N 0.606 120.868 120.200 0.104 0.000 2.072 9 E HA -0.114 4.238 4.350 0.002 0.000 0.191 9 E C 2.332 178.947 176.600 0.024 0.000 0.985 9 E CA 1.134 57.565 56.400 0.053 0.000 0.801 9 E CB -0.443 29.277 29.700 0.033 0.000 0.750 9 E HN 0.397 nan 8.360 nan 0.000 0.452 10 I N 1.067 121.633 120.570 -0.006 0.000 2.226 10 I HA -0.226 3.946 4.170 0.002 0.000 0.245 10 I C 2.504 178.606 176.117 -0.025 0.000 1.100 10 I CA 1.076 62.362 61.300 -0.022 0.000 1.374 10 I CB -0.186 37.780 38.000 -0.056 0.000 1.057 10 I HN 0.049 nan 8.210 nan 0.000 0.413 11 I N -0.167 120.356 120.570 -0.079 0.000 2.676 11 I HA -0.226 3.945 4.170 0.002 0.000 0.259 11 I C 2.665 178.809 176.117 0.046 0.000 1.194 11 I CA 0.858 62.075 61.300 -0.137 0.000 1.473 11 I CB -0.122 37.649 38.000 -0.381 0.000 1.096 11 I HN 0.186 nan 8.210 nan 0.000 0.443 12 S N 0.809 116.548 115.700 0.065 0.000 2.383 12 S HA -0.099 4.373 4.470 0.002 0.000 0.227 12 S C 2.020 176.664 174.600 0.074 0.000 1.026 12 S CA 1.162 59.410 58.200 0.079 0.000 0.981 12 S CB -0.168 63.069 63.200 0.062 0.000 0.818 12 S HN 0.379 nan 8.310 nan 0.000 0.472 13 L N -0.107 121.158 121.223 0.070 0.000 2.109 13 L HA 0.047 4.388 4.340 0.002 0.000 0.207 13 L C 2.296 179.219 176.870 0.087 0.000 1.086 13 L CA 1.396 56.270 54.840 0.057 0.000 0.760 13 L CB -0.590 41.496 42.059 0.046 0.000 0.910 13 L HN 0.391 nan 8.230 nan 0.000 0.437 14 F N 1.148 121.095 119.950 -0.006 0.000 2.134 14 F HA -0.207 4.321 4.527 0.002 0.000 0.299 14 F C 2.385 178.250 175.800 0.109 0.000 1.097 14 F CA 1.645 59.676 58.000 0.052 0.000 1.264 14 F CB -0.033 38.951 39.000 -0.025 0.000 1.001 14 F HN 0.031 nan 8.300 nan 0.000 0.479 15 E N -0.193 120.106 120.200 0.165 0.000 2.208 15 E HA -0.162 4.189 4.350 0.002 0.000 0.193 15 E C 2.305 178.867 176.600 -0.062 0.000 0.988 15 E CA 1.111 57.557 56.400 0.076 0.000 0.828 15 E CB -0.208 29.602 29.700 0.184 0.000 0.763 15 E HN 0.529 nan 8.360 nan 0.000 0.478 16 S N 0.437 116.103 115.700 -0.057 0.000 2.419 16 S HA -0.141 4.330 4.470 0.002 0.000 0.233 16 S C 1.948 176.439 174.600 -0.183 0.000 1.016 16 S CA 0.906 59.055 58.200 -0.085 0.000 0.974 16 S CB -0.138 63.031 63.200 -0.053 0.000 0.786 16 S HN 0.178 nan 8.310 nan 0.000 0.492 17 M N -0.759 118.666 119.600 -0.290 0.000 2.466 17 M HA 0.226 4.707 4.480 0.002 0.000 0.265 17 M C -0.057 175.743 176.300 -0.832 0.000 1.122 17 M CA 0.810 55.792 55.300 -0.529 0.000 1.157 17 M CB 0.131 32.373 32.600 -0.596 0.000 1.352 17 M HN 0.271 nan 8.290 nan 0.000 0.464 18 Y N 0.268 120.292 120.300 -0.460 0.000 2.562 18 Y HA 0.365 4.916 4.550 0.002 0.000 0.363 18 Y C -2.368 173.374 175.900 -0.264 0.000 0.991 18 Y CA -2.644 55.212 58.100 -0.407 0.000 1.121 18 Y CB -0.179 37.901 38.460 -0.634 0.000 1.159 18 Y HN -0.016 nan 8.280 nan 0.000 0.651 19 P HA -0.010 nan 4.420 nan 0.000 0.266 19 P C 0.537 177.631 177.300 -0.343 0.000 1.193 19 P CA 0.050 62.937 63.100 -0.356 0.000 0.770 19 P CB 1.054 32.307 31.700 -0.744 0.000 0.836 20 K N 1.672 121.947 120.400 -0.208 0.000 2.217 20 K HA -0.138 4.184 4.320 0.002 0.000 0.202 20 K C 1.816 178.363 176.600 -0.088 0.000 1.051 20 K CA 1.187 57.435 56.287 -0.064 0.000 0.952 20 K CB -0.428 32.100 32.500 0.048 0.000 0.736 20 K HN 0.724 nan 8.250 nan 0.000 0.453 21 H N 0.533 119.594 119.070 -0.016 0.000 2.521 21 H HA 0.018 4.575 4.556 0.002 0.000 0.286 21 H C 1.835 177.101 175.328 -0.103 0.000 1.034 21 H CA 0.397 56.419 56.048 -0.042 0.000 1.278 21 H CB -0.335 29.392 29.762 -0.059 0.000 1.386 21 H HN 0.116 nan 8.280 nan 0.000 0.567 22 L N 1.103 122.216 121.223 -0.183 0.000 2.201 22 L HA 0.056 4.398 4.340 0.002 0.000 0.212 22 L C 1.674 178.552 176.870 0.013 0.000 1.105 22 L CA 0.261 55.041 54.840 -0.099 0.000 0.775 22 L CB -0.361 41.600 42.059 -0.165 0.000 0.913 22 L HN 0.249 nan 8.230 nan 0.000 0.440 23 A N 0.690 123.524 122.820 0.024 0.000 2.520 23 A HA 0.190 4.512 4.320 0.002 0.000 0.235 23 A C 0.675 178.310 177.584 0.085 0.000 1.065 23 A CA -0.059 52.014 52.037 0.059 0.000 0.764 23 A CB 0.186 19.228 19.000 0.071 0.000 1.002 23 A HN 0.072 nan 8.150 nan 0.000 0.502 24 M N 0.581 120.235 119.600 0.090 0.000 2.114 24 M HA 0.109 4.590 4.480 0.002 0.000 0.293 24 M C 1.397 177.764 176.300 0.110 0.000 1.201 24 M CA -0.016 55.348 55.300 0.107 0.000 1.107 24 M CB -0.463 32.206 32.600 0.116 0.000 1.405 24 M HN 1.067 nan 8.290 nan 0.000 0.486 25 E N 1.124 121.389 120.200 0.108 0.000 2.103 25 E HA -0.220 4.132 4.350 0.002 0.000 0.229 25 E C 0.961 177.612 176.600 0.085 0.000 1.061 25 E CA 2.096 58.551 56.400 0.093 0.000 0.916 25 E CB -0.201 29.552 29.700 0.088 0.000 0.806 25 E HN 0.906 nan 8.360 nan 0.000 0.489 26 G N 0.692 109.550 108.800 0.097 0.000 4.294 26 G HA2 0.085 4.046 3.960 0.002 0.000 0.301 26 G HA3 0.085 4.046 3.960 0.002 0.000 0.301 26 G C -0.860 174.102 174.900 0.105 0.000 1.321 26 G CA -0.373 44.770 45.100 0.071 0.000 1.190 26 G HN 0.148 nan 8.290 nan 0.000 0.600 27 D N 0.757 121.240 120.400 0.139 0.000 2.313 27 D HA 0.315 4.956 4.640 0.002 0.000 0.247 27 D C 0.028 176.406 176.300 0.130 0.000 1.094 27 D CA -0.112 54.016 54.000 0.213 0.000 0.925 27 D CB 0.988 41.916 40.800 0.214 0.000 1.188 27 D HN -0.123 nan 8.370 nan 0.000 0.430 28 K N 3.750 124.250 120.400 0.167 0.000 2.419 28 K HA 0.346 4.667 4.320 0.002 0.000 0.244 28 K C -0.173 176.457 176.600 0.050 0.000 1.045 28 K CA -0.446 55.875 56.287 0.057 0.000 1.004 28 K CB 0.088 32.589 32.500 0.001 0.000 1.376 28 K HN 0.474 nan 8.250 nan 0.000 0.460 29 I N -2.663 117.907 120.570 0.000 0.000 3.264 29 I HA 0.860 5.031 4.170 0.002 0.000 0.309 29 I C 0.456 176.458 176.117 -0.192 0.000 1.099 29 I CA -0.811 60.440 61.300 -0.082 0.000 0.989 29 I CB 2.034 40.022 38.000 -0.019 0.000 1.250 29 I HN 0.541 nan 8.210 nan 0.000 0.478 30 G N 1.454 109.975 108.800 -0.465 0.000 2.627 30 G HA2 -0.132 3.829 3.960 0.002 0.000 0.214 30 G HA3 -0.132 3.829 3.960 0.002 0.000 0.214 30 G C -1.087 173.492 174.900 -0.535 0.000 1.331 30 G CA -0.277 44.502 45.100 -0.534 0.000 0.891 30 G HN 0.964 nan 8.290 nan 0.000 0.539 31 L N 0.960 122.101 121.223 -0.137 0.000 2.500 31 L HA 0.436 4.778 4.340 0.002 0.000 0.272 31 L C 1.559 178.410 176.870 -0.033 0.000 1.149 31 L CA 1.054 55.903 54.840 0.015 0.000 0.897 31 L CB 0.663 42.792 42.059 0.117 0.000 1.178 31 L HN 0.708 nan 8.230 nan 0.000 0.473 32 Q N 4.317 124.092 119.800 -0.041 0.000 2.324 32 Q HA 0.331 4.673 4.340 0.002 0.000 0.207 32 Q C -0.304 175.687 176.000 -0.016 0.000 0.928 32 Q CA 0.702 56.486 55.803 -0.033 0.000 0.890 32 Q CB 0.619 29.335 28.738 -0.037 0.000 1.001 32 Q HN 0.638 nan 8.270 nan 0.000 0.517 33 I N -0.488 120.076 120.570 -0.011 0.000 2.656 33 I HA 0.468 4.639 4.170 0.002 0.000 0.292 33 I C -0.013 176.099 176.117 -0.008 0.000 1.144 33 I CA -0.557 60.734 61.300 -0.015 0.000 1.038 33 I CB 2.337 40.319 38.000 -0.030 0.000 1.244 33 I HN 0.277 nan 8.210 nan 0.000 0.420 34 G N 3.970 112.764 108.800 -0.010 0.000 2.582 34 G HA2 0.257 4.218 3.960 0.002 0.000 0.222 34 G HA3 0.257 4.218 3.960 0.002 0.000 0.222 34 G C -1.171 173.725 174.900 -0.007 0.000 1.311 34 G CA -0.217 44.877 45.100 -0.011 0.000 0.915 34 G HN 1.165 nan 8.290 nan 0.000 0.528 35 A N -1.467 121.341 122.820 -0.019 0.000 2.454 35 A HA 0.850 5.171 4.320 0.002 0.000 0.302 35 A C 0.593 178.120 177.584 -0.094 0.000 1.079 35 A CA -0.130 51.890 52.037 -0.028 0.000 0.731 35 A CB 1.575 20.569 19.000 -0.010 0.000 1.299 35 A HN 1.361 nan 8.150 nan 0.000 0.413 36 L N 0.481 121.579 121.223 -0.207 0.000 2.664 36 L HA 0.115 4.457 4.340 0.002 0.000 0.233 36 L C 0.544 177.167 176.870 -0.412 0.000 1.113 36 L CA -0.024 54.552 54.840 -0.439 0.000 0.896 36 L CB 0.021 41.584 42.059 -0.826 0.000 1.163 36 L HN 0.821 nan 8.230 nan 0.000 0.497 37 N N 2.049 120.659 118.700 -0.150 0.000 3.303 37 N HA 0.055 4.797 4.740 0.002 0.000 0.304 37 N C -0.489 175.024 175.510 0.007 0.000 1.302 37 N CA -0.131 52.943 53.050 0.040 0.000 1.213 37 N CB -0.180 38.403 38.487 0.160 0.000 1.481 37 N HN 0.358 nan 8.380 nan 0.000 0.546 38 K N -1.444 118.939 120.400 -0.029 0.000 2.498 38 K HA 0.585 4.907 4.320 0.002 0.000 0.254 38 K C -3.412 173.176 176.600 -0.020 0.000 0.933 38 K CA -1.982 54.293 56.287 -0.019 0.000 0.806 38 K CB 1.880 34.363 32.500 -0.028 0.000 1.301 38 K HN -0.154 nan 8.250 nan 0.000 0.432 39 P HA 0.045 nan 4.420 nan 0.000 0.268 39 P C -0.978 176.313 177.300 -0.015 0.000 1.204 39 P CA -0.421 62.673 63.100 -0.010 0.000 0.768 39 P CB 0.721 32.419 31.700 -0.003 0.000 0.842 40 V N 4.590 124.490 119.914 -0.025 0.000 2.482 40 V HA 0.318 4.440 4.120 0.002 0.000 0.295 40 V C 0.995 177.062 176.094 -0.045 0.000 1.026 40 V CA -0.301 61.985 62.300 -0.024 0.000 0.856 40 V CB 1.765 33.566 31.823 -0.036 0.000 1.001 40 V HN 0.419 nan 8.190 nan 0.000 0.424 41 R N 2.318 122.794 120.500 -0.040 0.000 2.195 41 R HA 0.258 4.599 4.340 0.002 0.000 0.197 41 R C 0.449 176.551 176.300 -0.330 0.000 0.990 41 R CA 1.009 57.007 56.100 -0.171 0.000 1.048 41 R CB 0.377 30.601 30.300 -0.127 0.000 0.997 41 R HN 0.750 nan 8.270 nan 0.000 0.502 42 H N -0.775 118.356 119.070 0.103 0.000 2.717 42 H HA 0.470 5.027 4.556 0.002 0.000 0.366 42 H C -1.257 174.144 175.328 0.122 0.000 1.132 42 H CA -0.926 55.229 56.048 0.178 0.000 1.180 42 H CB 2.199 32.066 29.762 0.175 0.000 1.678 42 H HN -0.182 nan 8.280 nan 0.000 0.537 43 V N 3.593 123.680 119.914 0.288 0.000 2.656 43 V HA 0.200 4.322 4.120 0.002 0.000 0.307 43 V C -0.505 175.708 176.094 0.198 0.000 1.051 43 V CA -0.793 61.599 62.300 0.154 0.000 0.893 43 V CB 2.565 34.421 31.823 0.055 0.000 0.999 43 V HN 0.414 nan 8.190 nan 0.000 0.426 44 L N 5.975 127.263 121.223 0.107 0.000 2.313 44 L HA 0.630 4.972 4.340 0.002 0.000 0.283 44 L C -0.648 176.253 176.870 0.051 0.000 1.013 44 L CA -0.032 54.864 54.840 0.092 0.000 0.816 44 L CB 1.204 43.285 42.059 0.037 0.000 1.236 44 L HN 0.415 nan 8.230 nan 0.000 0.419 45 I N 4.893 125.500 120.570 0.061 0.000 2.353 45 I HA 0.706 4.877 4.170 0.002 0.000 0.293 45 I C 0.302 176.438 176.117 0.032 0.000 0.992 45 I CA -0.355 60.966 61.300 0.035 0.000 1.268 45 I CB 0.805 38.832 38.000 0.045 0.000 1.387 45 I HN 0.776 nan 8.210 nan 0.000 0.478 46 A N 5.037 127.870 122.820 0.022 0.000 2.532 46 A HA 0.686 5.008 4.320 0.002 0.000 0.290 46 A C -0.055 177.540 177.584 0.018 0.000 1.143 46 A CA -0.416 51.633 52.037 0.020 0.000 0.728 46 A CB 1.691 20.701 19.000 0.018 0.000 1.317 46 A HN 0.566 nan 8.150 nan 0.000 0.414 47 L N -0.116 121.113 121.223 0.010 0.000 2.194 47 L HA 0.370 4.712 4.340 0.002 0.000 0.197 47 L C -0.210 176.665 176.870 0.008 0.000 1.106 47 L CA 1.422 56.254 54.840 -0.015 0.000 0.785 47 L CB -0.079 41.975 42.059 -0.009 0.000 0.960 47 L HN 0.663 nan 8.230 nan 0.000 0.465 48 D N 0.165 120.600 120.400 0.058 0.000 2.256 48 D HA 0.296 4.937 4.640 0.002 0.000 0.246 48 D C -0.743 175.582 176.300 0.042 0.000 1.042 48 D CA -0.332 53.719 54.000 0.085 0.000 0.841 48 D CB 2.440 43.288 40.800 0.081 0.000 1.223 48 D HN -0.108 nan 8.370 nan 0.000 0.470 49 V N 2.742 122.680 119.914 0.040 0.000 2.276 49 V HA 0.110 4.232 4.120 0.002 0.000 0.249 49 V C 0.942 177.048 176.094 0.020 0.000 1.160 49 V CA -0.178 62.136 62.300 0.022 0.000 1.042 49 V CB -0.308 31.524 31.823 0.016 0.000 1.224 49 V HN 0.591 nan 8.190 nan 0.000 0.496 50 T N -0.153 114.408 114.554 0.012 0.000 2.881 50 T HA 0.315 4.666 4.350 0.002 0.000 0.278 50 T C 1.018 175.716 174.700 -0.003 0.000 0.982 50 T CA -0.525 61.580 62.100 0.008 0.000 0.989 50 T CB 1.770 70.640 68.868 0.003 0.000 1.058 50 T HN 0.533 nan 8.240 nan 0.000 0.529 51 E N -0.026 120.170 120.200 -0.006 0.000 2.204 51 E HA -0.174 4.177 4.350 0.002 0.000 0.195 51 E C 1.614 178.205 176.600 -0.015 0.000 0.990 51 E CA 1.108 57.499 56.400 -0.015 0.000 0.821 51 E CB 0.015 29.706 29.700 -0.015 0.000 0.750 51 E HN 0.746 nan 8.360 nan 0.000 0.477 52 E N -0.442 119.752 120.200 -0.009 0.000 2.107 52 E HA -0.122 4.230 4.350 0.002 0.000 0.191 52 E C 1.994 178.587 176.600 -0.011 0.000 0.982 52 E CA 0.843 57.238 56.400 -0.008 0.000 0.809 52 E CB 0.022 29.722 29.700 -0.001 0.000 0.756 52 E HN 0.075 nan 8.360 nan 0.000 0.459 53 V N 0.336 120.246 119.914 -0.008 0.000 2.427 53 V HA -0.204 3.917 4.120 0.002 0.000 0.248 53 V C 2.116 178.199 176.094 -0.018 0.000 1.051 53 V CA 1.228 63.523 62.300 -0.009 0.000 1.048 53 V CB -0.280 31.543 31.823 -0.001 0.000 0.666 53 V HN 0.149 nan 8.190 nan 0.000 0.456 54 V N -0.007 119.894 119.914 -0.021 0.000 2.427 54 V HA -0.222 3.899 4.120 0.002 0.000 0.248 54 V C 2.235 178.308 176.094 -0.034 0.000 1.051 54 V CA 1.983 64.266 62.300 -0.028 0.000 1.048 54 V CB -0.694 31.110 31.823 -0.033 0.000 0.666 54 V HN 0.525 nan 8.190 nan 0.000 0.456 55 D N -0.222 120.159 120.400 -0.031 0.000 2.144 55 D HA -0.174 4.467 4.640 0.002 0.000 0.199 55 D C 2.170 178.443 176.300 -0.046 0.000 0.984 55 D CA 1.320 55.299 54.000 -0.035 0.000 0.834 55 D CB -0.094 40.689 40.800 -0.029 0.000 0.955 55 D HN 0.593 nan 8.370 nan 0.000 0.465 56 E N 0.493 120.666 120.200 -0.044 0.000 2.047 56 E HA -0.162 4.189 4.350 0.002 0.000 0.191 56 E C 2.013 178.560 176.600 -0.088 0.000 0.987 56 E CA 0.970 57.334 56.400 -0.060 0.000 0.799 56 E CB 0.029 29.703 29.700 -0.042 0.000 0.752 56 E HN 0.142 nan 8.360 nan 0.000 0.449 57 A N 1.355 124.132 122.820 -0.072 0.000 1.892 57 A HA -0.217 4.105 4.320 0.002 0.000 0.218 57 A C 2.191 179.720 177.584 -0.091 0.000 1.188 57 A CA 1.700 53.689 52.037 -0.080 0.000 0.631 57 A CB -0.804 18.169 19.000 -0.045 0.000 0.822 57 A HN 0.359 nan 8.150 nan 0.000 0.447 58 I N -1.179 119.349 120.570 -0.070 0.000 2.208 58 I HA -0.297 3.875 4.170 0.002 0.000 0.245 58 I C 2.777 178.842 176.117 -0.086 0.000 1.097 58 I CA 1.847 63.107 61.300 -0.065 0.000 1.363 58 I CB -0.273 37.697 38.000 -0.049 0.000 1.051 58 I HN 0.382 nan 8.210 nan 0.000 0.413 59 Q N 0.660 120.402 119.800 -0.095 0.000 2.167 59 Q HA -0.079 4.262 4.340 0.002 0.000 0.202 59 Q C 2.112 178.012 176.000 -0.166 0.000 0.970 59 Q CA 1.309 57.048 55.803 -0.107 0.000 0.855 59 Q CB -0.021 28.663 28.738 -0.090 0.000 0.911 59 Q HN 0.491 nan 8.270 nan 0.000 0.438 60 L N -1.889 119.198 121.223 -0.227 0.000 2.240 60 L HA 0.115 4.456 4.340 0.002 0.000 0.211 60 L C 1.196 177.792 176.870 -0.456 0.000 1.106 60 L CA 0.631 55.235 54.840 -0.393 0.000 0.793 60 L CB -0.113 41.639 42.059 -0.512 0.000 0.927 60 L HN 0.498 nan 8.230 nan 0.000 0.446 61 G N 0.111 108.759 108.800 -0.253 0.000 2.132 61 G HA2 -0.217 3.744 3.960 0.002 0.000 0.228 61 G HA3 -0.217 3.744 3.960 0.002 0.000 0.228 61 G C 0.217 175.101 174.900 -0.027 0.000 1.000 61 G CA -0.015 44.998 45.100 -0.145 0.000 0.693 61 G HN 0.487 nan 8.290 nan 0.000 0.515 62 A N 0.253 123.041 122.820 -0.052 0.000 2.328 62 A HA 0.657 4.979 4.320 0.002 0.000 0.284 62 A C 1.004 178.607 177.584 0.031 0.000 1.160 62 A CA 0.311 52.381 52.037 0.054 0.000 0.818 62 A CB 0.385 19.394 19.000 0.015 0.000 1.087 62 A HN 0.976 nan 8.150 nan 0.000 0.504 63 N N 1.244 119.972 118.700 0.046 0.000 2.200 63 N HA 0.174 4.915 4.740 0.002 0.000 0.224 63 N C -0.849 174.660 175.510 -0.002 0.000 1.179 63 N CA 0.010 53.068 53.050 0.013 0.000 0.877 63 N CB 0.526 39.020 38.487 0.012 0.000 1.072 63 N HN 0.207 nan 8.380 nan 0.000 0.519 64 V N 1.272 121.187 119.914 0.003 0.000 2.686 64 V HA 0.494 4.615 4.120 0.002 0.000 0.306 64 V C -0.662 175.428 176.094 -0.007 0.000 1.065 64 V CA -0.741 61.549 62.300 -0.016 0.000 0.894 64 V CB 2.402 34.195 31.823 -0.049 0.000 1.004 64 V HN 0.033 nan 8.190 nan 0.000 0.424 65 I N 5.208 125.774 120.570 -0.006 0.000 2.418 65 I HA 0.503 4.674 4.170 0.002 0.000 0.287 65 I C -0.752 175.365 176.117 0.000 0.000 1.008 65 I CA -0.432 60.867 61.300 -0.002 0.000 1.104 65 I CB 2.044 40.044 38.000 0.002 0.000 1.264 65 I HN 0.432 nan 8.210 nan 0.000 0.438 66 I N 5.771 126.324 120.570 -0.029 0.000 2.312 66 I HA 0.523 4.695 4.170 0.002 0.000 0.290 66 I C 0.236 176.347 176.117 -0.009 0.000 1.008 66 I CA -0.177 61.097 61.300 -0.045 0.000 1.226 66 I CB 1.482 39.342 38.000 -0.233 0.000 1.371 66 I HN 0.612 nan 8.210 nan 0.000 0.468 67 A N 4.192 127.025 122.820 0.021 0.000 2.374 67 A HA 0.386 4.708 4.320 0.002 0.000 0.317 67 A C 0.224 177.844 177.584 0.060 0.000 1.094 67 A CA -0.487 51.568 52.037 0.030 0.000 0.765 67 A CB 0.927 19.940 19.000 0.021 0.000 1.268 67 A HN 0.803 nan 8.150 nan 0.000 0.438 68 H N 0.816 119.846 119.070 -0.066 0.000 2.395 68 H HA 0.033 4.590 4.556 0.002 0.000 0.299 68 H C 0.204 175.502 175.328 -0.050 0.000 1.070 68 H CA 1.864 57.869 56.048 -0.072 0.000 1.356 68 H CB -0.168 29.492 29.762 -0.171 0.000 1.401 68 H HN 0.778 nan 8.280 nan 0.000 0.524 69 H N 1.061 120.062 119.070 -0.115 0.000 2.604 69 H HA 0.227 4.785 4.556 0.002 0.000 0.306 69 H C -2.199 173.007 175.328 -0.204 0.000 1.075 69 H CA -2.595 53.276 56.048 -0.293 0.000 1.357 69 H CB 0.991 30.627 29.762 -0.210 0.000 1.426 69 H HN 0.309 nan 8.280 nan 0.000 0.470 70 P HA -0.118 nan 4.420 nan 0.000 0.263 70 P C 0.552 177.879 177.300 0.044 0.000 1.195 70 P CA -0.054 63.040 63.100 -0.010 0.000 0.762 70 P CB 0.742 32.483 31.700 0.068 0.000 0.799 71 L N 5.321 126.578 121.223 0.057 0.000 2.056 71 L HA 0.021 4.363 4.340 0.002 0.000 0.207 71 L C 0.774 177.761 176.870 0.194 0.000 1.078 71 L CA 1.688 56.593 54.840 0.108 0.000 0.749 71 L CB -0.381 41.712 42.059 0.056 0.000 0.901 71 L HN 0.298 nan 8.230 nan 0.000 0.433 72 I N 0.006 120.661 120.570 0.141 0.000 2.307 72 I HA 0.046 4.218 4.170 0.002 0.000 0.287 72 I C 0.354 176.553 176.117 0.136 0.000 1.054 72 I CA -0.136 61.261 61.300 0.160 0.000 1.218 72 I CB 0.679 38.730 38.000 0.084 0.000 1.398 72 I HN 0.133 nan 8.210 nan 0.000 0.475 73 F N 6.067 126.009 119.950 -0.013 0.000 2.343 73 F HA 0.233 4.762 4.527 0.003 0.000 0.286 73 F C 1.019 176.799 175.800 -0.034 0.000 1.057 73 F CA 0.287 58.259 58.000 -0.047 0.000 1.365 73 F CB 0.447 39.395 39.000 -0.086 0.000 1.114 73 F HN 0.327 nan 8.300 nan 0.000 0.545 74 N N 3.290 121.980 118.700 -0.017 0.000 2.455 74 N HA 0.227 4.968 4.740 0.002 0.000 0.280 74 N C -2.536 172.935 175.510 -0.066 0.000 1.055 74 N CA -1.385 51.605 53.050 -0.100 0.000 0.961 74 N CB 0.726 39.197 38.487 -0.027 0.000 1.121 74 N HN 0.010 nan 8.380 nan 0.000 0.476 75 P HA 0.072 nan 4.420 nan 0.000 0.268 75 P C -0.331 176.961 177.300 -0.013 0.000 1.205 75 P CA 0.019 63.091 63.100 -0.047 0.000 0.771 75 P CB 0.830 32.494 31.700 -0.060 0.000 0.858 76 L N 3.482 124.710 121.223 0.009 0.000 2.369 76 L HA 0.166 4.507 4.340 0.002 0.000 0.279 76 L C 1.618 178.481 176.870 -0.011 0.000 1.108 76 L CA -0.122 54.730 54.840 0.020 0.000 0.852 76 L CB 0.132 42.212 42.059 0.036 0.000 1.169 76 L HN 0.341 nan 8.230 nan 0.000 0.452 77 K N 2.719 123.110 120.400 -0.015 0.000 2.418 77 K HA 0.331 4.652 4.320 0.002 0.000 0.195 77 K C 0.399 176.961 176.600 -0.063 0.000 1.035 77 K CA 0.297 56.570 56.287 -0.024 0.000 1.003 77 K CB 0.387 32.886 32.500 -0.002 0.000 0.793 77 K HN 0.725 nan 8.250 nan 0.000 0.494 78 A N 0.932 123.683 122.820 -0.115 0.000 2.566 78 A HA 0.582 4.903 4.320 0.002 0.000 0.290 78 A C -1.704 175.714 177.584 -0.277 0.000 1.071 78 A CA -0.836 51.037 52.037 -0.273 0.000 0.658 78 A CB 0.929 19.586 19.000 -0.571 0.000 1.285 78 A HN 0.115 nan 8.150 nan 0.000 0.427 79 I N 1.685 122.059 120.570 -0.327 0.000 2.521 79 I HA 0.276 4.447 4.170 0.002 0.000 0.277 79 I C -0.988 175.015 176.117 -0.191 0.000 1.054 79 I CA -0.205 60.982 61.300 -0.189 0.000 1.117 79 I CB 1.212 39.144 38.000 -0.115 0.000 1.217 79 I HN 0.656 nan 8.210 nan 0.000 0.469 80 H N 3.473 122.563 119.070 0.033 0.000 2.761 80 H HA 0.127 4.684 4.556 0.003 0.000 0.284 80 H C 1.398 176.733 175.328 0.011 0.000 1.105 80 H CA -0.284 55.779 56.048 0.024 0.000 1.352 80 H CB 1.029 30.813 29.762 0.036 0.000 1.423 80 H HN 0.594 nan 8.280 nan 0.000 0.464 81 T N -1.299 113.321 114.554 0.110 0.000 3.113 81 T HA -0.142 4.210 4.350 0.002 0.000 0.263 81 T C 1.040 175.766 174.700 0.044 0.000 1.143 81 T CA 0.644 62.773 62.100 0.048 0.000 1.090 81 T CB 0.022 68.901 68.868 0.017 0.000 0.922 81 T HN 0.638 nan 8.240 nan 0.000 0.521 82 D N -0.139 120.297 120.400 0.059 0.000 2.368 82 D HA 0.182 4.824 4.640 0.002 0.000 0.218 82 D C 0.268 176.588 176.300 0.033 0.000 1.112 82 D CA -0.305 53.714 54.000 0.031 0.000 0.834 82 D CB 0.084 40.893 40.800 0.015 0.000 0.953 82 D HN 0.320 nan 8.370 nan 0.000 0.505 83 K N -0.099 120.339 120.400 0.063 0.000 2.156 83 K HA 0.621 4.943 4.320 0.002 0.000 0.254 83 K C 0.774 177.419 176.600 0.075 0.000 0.950 83 K CA -0.553 55.777 56.287 0.073 0.000 0.849 83 K CB 2.128 34.701 32.500 0.121 0.000 1.100 83 K HN -0.105 nan 8.250 nan 0.000 0.434 84 A N 1.889 124.751 122.820 0.071 0.000 1.940 84 A HA -0.230 4.091 4.320 0.002 0.000 0.219 84 A C 1.889 179.529 177.584 0.094 0.000 1.176 84 A CA 1.592 53.667 52.037 0.064 0.000 0.631 84 A CB -0.614 18.417 19.000 0.052 0.000 0.814 84 A HN 0.842 nan 8.150 nan 0.000 0.446 85 Y N 0.567 120.870 120.300 0.005 0.000 2.184 85 Y HA 0.038 4.589 4.550 0.002 0.000 0.290 85 Y C 2.481 178.385 175.900 0.006 0.000 1.129 85 Y CA 1.299 59.401 58.100 0.003 0.000 1.144 85 Y CB -0.836 37.629 38.460 0.008 0.000 0.995 85 Y HN 0.218 nan 8.280 nan 0.000 0.513 86 G N 0.012 108.809 108.800 -0.004 0.000 2.432 86 G HA2 -0.247 3.715 3.960 0.002 0.000 0.219 86 G HA3 -0.247 3.715 3.960 0.002 0.000 0.219 86 G C 1.665 176.496 174.900 -0.114 0.000 1.135 86 G CA 0.875 45.918 45.100 -0.095 0.000 0.767 86 G HN 0.384 nan 8.290 nan 0.000 0.550 87 K N -0.168 120.194 120.400 -0.063 0.000 2.148 87 K HA 0.117 4.438 4.320 0.002 0.000 0.204 87 K C 2.355 178.902 176.600 -0.088 0.000 1.050 87 K CA 0.584 56.837 56.287 -0.056 0.000 0.942 87 K CB -0.155 32.331 32.500 -0.023 0.000 0.724 87 K HN 0.327 nan 8.250 nan 0.000 0.446 88 I N 1.020 121.515 120.570 -0.125 0.000 2.179 88 I HA -0.292 3.879 4.170 0.002 0.000 0.242 88 I C 2.210 178.227 176.117 -0.167 0.000 1.088 88 I CA 1.363 62.583 61.300 -0.133 0.000 1.357 88 I CB -0.281 37.629 38.000 -0.149 0.000 1.051 88 I HN 0.111 nan 8.210 nan 0.000 0.409 89 I N 0.493 120.906 120.570 -0.261 0.000 2.226 89 I HA -0.290 3.882 4.170 0.002 0.000 0.245 89 I C 2.632 178.669 176.117 -0.134 0.000 1.100 89 I CA 1.386 62.551 61.300 -0.225 0.000 1.374 89 I CB -0.408 37.408 38.000 -0.306 0.000 1.057 89 I HN 0.315 nan 8.210 nan 0.000 0.413 90 E N 2.028 122.159 120.200 -0.115 0.000 2.058 90 E HA -0.298 4.054 4.350 0.002 0.000 0.194 90 E C 2.130 178.695 176.600 -0.059 0.000 0.997 90 E CA 1.913 58.269 56.400 -0.073 0.000 0.801 90 E CB 0.008 29.676 29.700 -0.054 0.000 0.746 90 E HN 0.556 nan 8.360 nan 0.000 0.450 91 K N -0.400 119.965 120.400 -0.059 0.000 2.296 91 K HA -0.017 4.305 4.320 0.002 0.000 0.200 91 K C 2.187 178.760 176.600 -0.046 0.000 1.048 91 K CA 1.074 57.333 56.287 -0.047 0.000 0.966 91 K CB -0.224 32.252 32.500 -0.040 0.000 0.754 91 K HN 0.117 nan 8.250 nan 0.000 0.466 92 C N 1.360 120.626 119.300 -0.056 0.000 2.432 92 C HA -0.043 4.418 4.460 0.002 0.000 0.277 92 C C 2.544 177.509 174.990 -0.041 0.000 1.249 92 C CA 0.265 59.254 59.018 -0.049 0.000 1.725 92 C CB -0.652 27.053 27.740 -0.058 0.000 2.028 92 C HN 0.495 nan 8.230 nan 0.000 0.477 93 I N 1.211 121.753 120.570 -0.046 0.000 2.163 93 I HA -0.176 3.995 4.170 0.002 0.000 0.243 93 I C 2.404 178.503 176.117 -0.029 0.000 1.085 93 I CA 1.752 63.030 61.300 -0.037 0.000 1.347 93 I CB -1.298 36.678 38.000 -0.041 0.000 1.044 93 I HN 0.453 nan 8.210 nan 0.000 0.408 94 K N 0.501 120.883 120.400 -0.030 0.000 2.283 94 K HA -0.067 4.254 4.320 0.002 0.000 0.202 94 K C 1.007 177.594 176.600 -0.022 0.000 1.048 94 K CA 0.763 57.035 56.287 -0.024 0.000 0.948 94 K CB -0.027 32.459 32.500 -0.025 0.000 0.742 94 K HN 0.428 nan 8.250 nan 0.000 0.458 95 N N 1.228 119.914 118.700 -0.024 0.000 2.234 95 N HA -0.013 4.729 4.740 0.002 0.000 0.227 95 N C -0.982 174.517 175.510 -0.019 0.000 1.151 95 N CA 0.143 53.180 53.050 -0.021 0.000 0.865 95 N CB 0.833 39.305 38.487 -0.025 0.000 1.066 95 N HN 0.003 nan 8.380 nan 0.000 0.515 96 D N 1.156 121.545 120.400 -0.019 0.000 2.702 96 D HA -0.186 4.455 4.640 0.002 0.000 0.233 96 D C -0.122 176.168 176.300 -0.017 0.000 1.164 96 D CA 0.824 54.814 54.000 -0.017 0.000 0.638 96 D CB -1.437 39.356 40.800 -0.012 0.000 1.041 96 D HN 0.481 nan 8.370 nan 0.000 0.422 97 I N 0.208 120.765 120.570 -0.021 0.000 2.325 97 I HA 0.344 4.515 4.170 0.002 0.000 0.291 97 I C 1.014 177.119 176.117 -0.019 0.000 1.019 97 I CA -0.620 60.668 61.300 -0.019 0.000 1.302 97 I CB 1.199 39.185 38.000 -0.023 0.000 1.401 97 I HN 0.071 nan 8.210 nan 0.000 0.485 98 A N 8.181 130.991 122.820 -0.016 0.000 2.331 98 A HA 0.647 4.968 4.320 0.002 0.000 0.283 98 A C -0.368 177.218 177.584 0.004 0.000 1.142 98 A CA -0.381 51.650 52.037 -0.010 0.000 0.812 98 A CB 0.427 19.415 19.000 -0.019 0.000 1.074 98 A HN 0.560 nan 8.150 nan 0.000 0.497 99 I N 2.550 123.128 120.570 0.014 0.000 2.382 99 I HA 0.210 4.381 4.170 0.002 0.000 0.286 99 I C -0.944 175.206 176.117 0.055 0.000 1.002 99 I CA -0.217 61.096 61.300 0.022 0.000 1.135 99 I CB 0.940 38.938 38.000 -0.004 0.000 1.288 99 I HN 0.749 nan 8.210 nan 0.000 0.448 100 Y N 5.741 125.996 120.300 -0.076 0.000 2.352 100 Y HA 0.712 5.263 4.550 0.002 0.000 0.339 100 Y C -0.184 175.667 175.900 -0.081 0.000 0.992 100 Y CA -0.712 57.335 58.100 -0.088 0.000 1.100 100 Y CB 1.723 40.093 38.460 -0.150 0.000 1.192 100 Y HN 0.645 nan 8.280 nan 0.000 0.458 101 A N 4.430 126.973 122.820 -0.462 0.000 2.292 101 A HA 0.807 5.128 4.320 0.002 0.000 0.319 101 A C -0.947 176.463 177.584 -0.289 0.000 1.206 101 A CA -0.242 51.640 52.037 -0.259 0.000 0.835 101 A CB 0.219 19.125 19.000 -0.156 0.000 1.164 101 A HN 1.116 nan 8.150 nan 0.000 0.505 102 A N 2.333 125.155 122.820 0.003 0.000 2.709 102 A HA 0.522 4.843 4.320 0.002 0.000 0.332 102 A C 0.207 177.946 177.584 0.257 0.000 1.241 102 A CA -0.360 51.792 52.037 0.192 0.000 0.782 102 A CB -0.241 18.969 19.000 0.350 0.000 1.109 102 A HN 1.080 nan 8.150 nan 0.000 0.472 103 H N 1.602 120.709 119.070 0.061 0.000 2.599 103 H HA -0.011 4.546 4.556 0.002 0.000 0.330 103 H C 2.175 177.584 175.328 0.135 0.000 1.312 103 H CA 1.426 57.466 56.048 -0.014 0.000 1.985 103 H CB 0.467 30.200 29.762 -0.048 0.000 1.570 103 H HN 0.595 nan 8.280 nan 0.000 0.647 104 T N -0.801 113.648 114.554 -0.176 0.000 3.025 104 T HA -0.142 4.210 4.350 0.002 0.000 0.270 104 T C 1.249 175.964 174.700 0.026 0.000 1.126 104 T CA 1.357 63.373 62.100 -0.140 0.000 1.105 104 T CB -0.872 67.919 68.868 -0.127 0.000 0.884 104 T HN 0.617 nan 8.240 nan 0.000 0.522 105 N N 1.098 119.847 118.700 0.081 0.000 2.244 105 N HA -0.049 4.693 4.740 0.002 0.000 0.183 105 N C 1.523 177.141 175.510 0.180 0.000 1.016 105 N CA 0.697 53.808 53.050 0.101 0.000 0.866 105 N CB -0.407 38.140 38.487 0.100 0.000 0.980 105 N HN 0.261 nan 8.380 nan 0.000 0.430 106 V N 1.208 121.206 119.914 0.141 0.000 2.871 106 V HA -0.101 4.021 4.120 0.002 0.000 0.256 106 V C 1.501 177.627 176.094 0.053 0.000 1.082 106 V CA 1.276 63.588 62.300 0.020 0.000 1.105 106 V CB -0.319 31.393 31.823 -0.185 0.000 0.713 106 V HN 0.301 nan 8.190 nan 0.000 0.473 107 D N -0.090 120.358 120.400 0.081 0.000 2.234 107 D HA -0.046 4.596 4.640 0.002 0.000 0.205 107 D C 2.026 178.341 176.300 0.024 0.000 0.962 107 D CA 1.004 55.021 54.000 0.028 0.000 0.855 107 D CB 0.583 41.390 40.800 0.012 0.000 0.951 107 D HN 0.361 nan 8.370 nan 0.000 0.500 108 V N 1.201 121.144 119.914 0.049 0.000 2.581 108 V HA 0.118 4.239 4.120 0.002 0.000 0.240 108 V C 1.253 177.372 176.094 0.042 0.000 1.054 108 V CA 0.465 62.789 62.300 0.040 0.000 1.076 108 V CB -0.256 31.590 31.823 0.039 0.000 0.748 108 V HN 0.076 nan 8.190 nan 0.000 0.474 109 A N 0.506 123.363 122.820 0.063 0.000 2.448 109 A HA 0.159 4.480 4.320 0.002 0.000 0.239 109 A C 0.428 177.990 177.584 -0.037 0.000 1.080 109 A CA 0.011 52.034 52.037 -0.022 0.000 0.779 109 A CB -0.142 18.782 19.000 -0.128 0.000 1.026 109 A HN 0.468 nan 8.150 nan 0.000 0.499 110 K N 0.095 120.436 120.400 -0.098 0.000 2.489 110 K HA 0.288 4.610 4.320 0.002 0.000 0.278 110 K C 1.236 177.781 176.600 -0.091 0.000 1.000 110 K CA 1.218 57.457 56.287 -0.079 0.000 1.012 110 K CB 0.102 32.547 32.500 -0.092 0.000 0.903 110 K HN 1.450 nan 8.250 nan 0.000 0.485 111 G N 1.893 110.675 108.800 -0.031 0.000 2.168 111 G HA2 -0.266 3.695 3.960 0.002 0.000 0.263 111 G HA3 -0.266 3.695 3.960 0.002 0.000 0.263 111 G C 0.554 175.502 174.900 0.080 0.000 0.977 111 G CA 0.114 45.214 45.100 0.001 0.000 0.659 111 G HN 0.877 nan 8.290 nan 0.000 0.533 112 G N -0.950 107.911 108.800 0.100 0.000 2.525 112 G HA2 0.484 4.445 3.960 0.002 0.000 0.276 112 G HA3 0.484 4.445 3.960 0.002 0.000 0.276 112 G C 1.388 176.307 174.900 0.032 0.000 1.388 112 G CA 0.530 45.724 45.100 0.158 0.000 1.050 112 G HN 0.767 nan 8.290 nan 0.000 0.520 113 V N 0.732 120.620 119.914 -0.043 0.000 2.324 113 V HA -0.222 3.899 4.120 0.002 0.000 0.250 113 V C 2.543 178.608 176.094 -0.047 0.000 1.060 113 V CA 2.019 64.259 62.300 -0.101 0.000 1.042 113 V CB -0.505 31.198 31.823 -0.200 0.000 0.650 113 V HN 0.601 nan 8.190 nan 0.000 0.450 114 N N -0.294 118.390 118.700 -0.026 0.000 2.409 114 N HA -0.102 4.639 4.740 0.002 0.000 0.179 114 N C 1.500 177.009 175.510 -0.001 0.000 1.032 114 N CA 1.037 54.079 53.050 -0.014 0.000 0.898 114 N CB -0.187 38.292 38.487 -0.015 0.000 0.971 114 N HN 0.489 nan 8.380 nan 0.000 0.441 115 D N 1.156 121.558 120.400 0.004 0.000 2.103 115 D HA 0.001 4.642 4.640 0.002 0.000 0.199 115 D C 2.224 178.529 176.300 0.008 0.000 0.978 115 D CA 0.391 54.396 54.000 0.008 0.000 0.829 115 D CB -0.070 40.735 40.800 0.008 0.000 0.981 115 D HN 0.167 nan 8.370 nan 0.000 0.464 116 L N 0.390 121.616 121.223 0.004 0.000 2.012 116 L HA -0.187 4.155 4.340 0.002 0.000 0.210 116 L C 2.620 179.488 176.870 -0.003 0.000 1.073 116 L CA 0.893 55.733 54.840 0.000 0.000 0.748 116 L CB -0.472 41.583 42.059 -0.007 0.000 0.891 116 L HN 0.043 nan 8.230 nan 0.000 0.431 117 L N -0.627 120.591 121.223 -0.008 0.000 2.083 117 L HA -0.179 4.162 4.340 0.002 0.000 0.209 117 L C 2.876 179.754 176.870 0.014 0.000 1.083 117 L CA 1.054 55.890 54.840 -0.006 0.000 0.752 117 L CB -0.763 41.290 42.059 -0.010 0.000 0.899 117 L HN 0.249 nan 8.230 nan 0.000 0.433 118 A N 0.761 123.595 122.820 0.023 0.000 1.877 118 A HA -0.217 4.104 4.320 0.002 0.000 0.216 118 A C 2.249 179.861 177.584 0.046 0.000 1.186 118 A CA 1.764 53.825 52.037 0.041 0.000 0.620 118 A CB -0.531 18.488 19.000 0.030 0.000 0.822 118 A HN 0.602 nan 8.150 nan 0.000 0.443 119 E N -0.013 120.206 120.200 0.032 0.000 2.150 119 E HA -0.032 4.320 4.350 0.002 0.000 0.193 119 E C 1.947 178.566 176.600 0.032 0.000 0.985 119 E CA 1.034 57.454 56.400 0.034 0.000 0.814 119 E CB -0.403 29.312 29.700 0.024 0.000 0.752 119 E HN 0.485 nan 8.360 nan 0.000 0.466 120 A N 1.788 124.617 122.820 0.015 0.000 1.969 120 A HA -0.004 4.318 4.320 0.002 0.000 0.218 120 A C 2.252 179.825 177.584 -0.019 0.000 1.169 120 A CA 0.745 52.777 52.037 -0.008 0.000 0.635 120 A CB -0.471 18.512 19.000 -0.027 0.000 0.810 120 A HN 0.238 nan 8.150 nan 0.000 0.445 121 L N -1.139 120.096 121.223 0.020 0.000 2.554 121 L HA 0.183 4.524 4.340 0.002 0.000 0.226 121 L C 1.535 178.544 176.870 0.231 0.000 1.137 121 L CA 0.487 55.373 54.840 0.075 0.000 0.863 121 L CB -0.259 41.892 42.059 0.153 0.000 0.985 121 L HN 0.555 nan 8.230 nan 0.000 0.451 122 G N 1.023 109.912 108.800 0.148 0.000 2.198 122 G HA2 -0.261 3.700 3.960 0.002 0.000 0.257 122 G HA3 -0.261 3.700 3.960 0.002 0.000 0.257 122 G C 0.099 175.080 174.900 0.136 0.000 1.042 122 G CA -0.261 44.927 45.100 0.147 0.000 0.791 122 G HN 0.221 nan 8.290 nan 0.000 0.502 123 L N 0.044 121.339 121.223 0.120 0.000 2.380 123 L HA 0.398 4.740 4.340 0.002 0.000 0.273 123 L C 0.630 177.554 176.870 0.089 0.000 1.138 123 L CA -0.421 54.480 54.840 0.101 0.000 0.832 123 L CB 0.751 42.855 42.059 0.074 0.000 1.124 123 L HN 0.163 nan 8.230 nan 0.000 0.454 124 Q N 2.141 122.010 119.800 0.115 0.000 2.257 124 Q HA 0.264 4.605 4.340 0.002 0.000 0.262 124 Q C -0.232 175.863 176.000 0.159 0.000 0.997 124 Q CA -0.827 55.046 55.803 0.117 0.000 0.873 124 Q CB 1.442 30.245 28.738 0.108 0.000 1.312 124 Q HN 0.493 nan 8.270 nan 0.000 0.450 125 N N 0.556 119.328 118.700 0.120 0.000 2.705 125 N HA -0.144 4.597 4.740 0.002 0.000 0.255 125 N C -0.585 174.988 175.510 0.106 0.000 1.008 125 N CA 1.291 54.417 53.050 0.127 0.000 0.742 125 N CB -1.584 37.013 38.487 0.183 0.000 0.906 125 N HN 0.769 nan 8.380 nan 0.000 0.541 126 T N -1.977 112.611 114.554 0.056 0.000 2.919 126 T HA 0.400 4.751 4.350 0.002 0.000 0.302 126 T C 0.266 174.974 174.700 0.012 0.000 1.031 126 T CA -0.321 61.789 62.100 0.016 0.000 1.127 126 T CB 2.024 70.899 68.868 0.011 0.000 0.952 126 T HN 0.079 nan 8.240 nan 0.000 0.540 127 E N 1.567 121.762 120.200 -0.008 0.000 2.336 127 E HA 0.415 4.766 4.350 0.002 0.000 0.267 127 E C -0.442 176.152 176.600 -0.011 0.000 0.906 127 E CA -0.983 55.416 56.400 -0.002 0.000 0.781 127 E CB 2.340 32.039 29.700 -0.001 0.000 1.261 127 E HN 0.526 nan 8.360 nan 0.000 0.436 128 V N 2.610 122.523 119.914 -0.002 0.000 2.673 128 V HA -0.098 4.023 4.120 0.002 0.000 0.303 128 V C 1.531 177.615 176.094 -0.016 0.000 1.046 128 V CA 0.339 62.635 62.300 -0.006 0.000 1.126 128 V CB 0.378 32.206 31.823 0.008 0.000 0.934 128 V HN 0.610 nan 8.190 nan 0.000 0.487 129 L N 5.532 126.733 121.223 -0.036 0.000 2.022 129 L HA 0.325 4.666 4.340 0.002 0.000 0.204 129 L C 1.223 178.075 176.870 -0.030 0.000 1.076 129 L CA 1.960 56.771 54.840 -0.048 0.000 0.749 129 L CB -0.270 41.738 42.059 -0.084 0.000 0.903 129 L HN 0.737 nan 8.230 nan 0.000 0.439 130 A N 0.163 122.943 122.820 -0.066 0.000 2.360 130 A HA 0.654 4.975 4.320 0.002 0.000 0.309 130 A C -2.528 175.058 177.584 0.003 0.000 1.311 130 A CA -1.455 50.571 52.037 -0.020 0.000 0.805 130 A CB -0.075 18.882 19.000 -0.071 0.000 1.144 130 A HN 0.169 nan 8.150 nan 0.000 0.486 131 P HA 0.117 nan 4.420 nan 0.000 0.265 131 P C 0.933 178.274 177.300 0.068 0.000 1.193 131 P CA 0.583 63.711 63.100 0.046 0.000 0.765 131 P CB 0.969 32.693 31.700 0.039 0.000 0.823 132 T N -0.536 114.074 114.554 0.094 0.000 2.993 132 T HA 0.193 4.545 4.350 0.002 0.000 0.260 132 T C -0.368 174.449 174.700 0.196 0.000 0.939 132 T CA -0.057 62.120 62.100 0.128 0.000 0.886 132 T CB -0.148 68.794 68.868 0.123 0.000 1.209 132 T HN 0.335 nan 8.240 nan 0.000 0.518 133 Y N 0.887 121.212 120.300 0.042 0.000 2.519 133 Y HA 0.669 5.220 4.550 0.002 0.000 0.336 133 Y C -1.975 173.941 175.900 0.027 0.000 1.089 133 Y CA -1.113 57.013 58.100 0.043 0.000 1.025 133 Y CB 1.759 40.264 38.460 0.074 0.000 1.318 133 Y HN 0.341 nan 8.280 nan 0.000 0.452 134 A N 4.951 127.296 122.820 -0.792 0.000 2.437 134 A HA 0.448 4.769 4.320 0.002 0.000 0.293 134 A C -1.343 175.694 177.584 -0.912 0.000 1.038 134 A CA -0.758 50.921 52.037 -0.596 0.000 0.708 134 A CB 1.274 20.113 19.000 -0.267 0.000 1.251 134 A HN 0.796 nan 8.150 nan 0.000 0.409 135 E N 2.033 121.852 120.200 -0.634 0.000 2.392 135 E HA 0.151 4.502 4.350 0.002 0.000 0.264 135 E C -0.281 176.193 176.600 -0.209 0.000 1.024 135 E CA -0.096 56.084 56.400 -0.366 0.000 0.903 135 E CB 0.557 30.249 29.700 -0.013 0.000 0.963 135 E HN 0.650 nan 8.360 nan 0.000 0.432 136 E N 3.151 123.263 120.200 -0.147 0.000 2.373 136 E HA 0.086 4.438 4.350 0.002 0.000 0.267 136 E C -0.244 176.335 176.600 -0.036 0.000 1.032 136 E CA -0.062 56.290 56.400 -0.081 0.000 0.889 136 E CB 0.758 30.427 29.700 -0.053 0.000 0.984 136 E HN 0.368 nan 8.360 nan 0.000 0.425 137 M N 2.086 121.672 119.600 -0.022 0.000 2.578 137 M HA 0.430 4.911 4.480 0.002 0.000 0.321 137 M C -0.290 176.022 176.300 0.020 0.000 1.182 137 M CA -0.865 54.435 55.300 0.000 0.000 0.965 137 M CB 1.414 34.012 32.600 -0.002 0.000 1.694 137 M HN 0.204 nan 8.290 nan 0.000 0.461 138 K N 1.221 121.643 120.400 0.037 0.000 2.443 138 K HA 0.591 4.912 4.320 0.002 0.000 0.251 138 K C -1.113 175.536 176.600 0.081 0.000 0.972 138 K CA -0.907 55.421 56.287 0.068 0.000 0.833 138 K CB 2.335 34.879 32.500 0.074 0.000 1.317 138 K HN 0.400 nan 8.250 nan 0.000 0.441 139 K N 0.907 121.385 120.400 0.131 0.000 2.307 139 K HA 0.370 4.692 4.320 0.002 0.000 0.263 139 K C -1.108 175.620 176.600 0.213 0.000 0.973 139 K CA -0.545 55.816 56.287 0.123 0.000 0.846 139 K CB 1.184 33.716 32.500 0.052 0.000 1.100 139 K HN 0.303 nan 8.250 nan 0.000 0.438 140 V N 5.043 125.045 119.914 0.146 0.000 2.407 140 V HA 0.420 4.542 4.120 0.002 0.000 0.278 140 V C -0.606 175.573 176.094 0.141 0.000 1.037 140 V CA -0.844 61.554 62.300 0.163 0.000 0.900 140 V CB 1.514 33.390 31.823 0.088 0.000 0.983 140 V HN 0.499 nan 8.190 nan 0.000 0.459 141 V N 5.703 125.732 119.914 0.193 0.000 2.487 141 V HA 0.568 4.689 4.120 0.002 0.000 0.298 141 V C -0.320 175.767 176.094 -0.012 0.000 1.028 141 V CA -0.607 61.730 62.300 0.063 0.000 0.860 141 V CB 1.892 33.801 31.823 0.143 0.000 0.991 141 V HN 0.594 nan 8.190 nan 0.000 0.427 142 V N 5.760 125.571 119.914 -0.171 0.000 2.735 142 V HA 0.675 4.796 4.120 0.002 0.000 0.310 142 V C -1.272 174.614 176.094 -0.346 0.000 1.061 142 V CA -0.548 61.694 62.300 -0.097 0.000 0.913 142 V CB 2.076 33.925 31.823 0.043 0.000 1.005 142 V HN 0.665 nan 8.190 nan 0.000 0.428 143 F N 5.104 125.157 119.950 0.171 0.000 2.420 143 F HA 0.766 5.293 4.527 0.001 0.000 0.342 143 F C 0.093 176.041 175.800 0.246 0.000 1.113 143 F CA -0.543 57.558 58.000 0.168 0.000 1.059 143 F CB 1.835 40.921 39.000 0.143 0.000 1.128 143 F HN 0.239 nan 8.300 nan 0.000 0.475 144 V N 3.371 123.431 119.914 0.243 0.000 2.888 144 V HA 0.461 4.583 4.120 0.002 0.000 0.309 144 V C -2.414 173.692 176.094 0.019 0.000 1.114 144 V CA -2.166 60.166 62.300 0.053 0.000 0.940 144 V CB 2.312 34.102 31.823 -0.055 0.000 1.021 144 V HN 0.484 nan 8.190 nan 0.000 0.426 145 P HA 0.175 nan 4.420 nan 0.000 0.271 145 P C 1.053 178.363 177.300 0.017 0.000 1.218 145 P CA 0.112 63.225 63.100 0.021 0.000 0.780 145 P CB 1.326 33.041 31.700 0.025 0.000 0.901 146 V N 2.443 122.377 119.914 0.032 0.000 2.317 146 V HA -0.301 3.820 4.120 0.002 0.000 0.251 146 V C 2.668 178.746 176.094 -0.027 0.000 1.065 146 V CA 3.144 65.445 62.300 0.003 0.000 1.049 146 V CB -2.151 29.677 31.823 0.009 0.000 0.651 146 V HN 0.740 nan 8.190 nan 0.000 0.450 147 T N -2.111 112.432 114.554 -0.017 0.000 2.869 147 T HA -0.263 4.089 4.350 0.002 0.000 0.270 147 T C 1.336 175.831 174.700 -0.341 0.000 1.082 147 T CA 2.180 64.196 62.100 -0.140 0.000 1.123 147 T CB -0.443 68.358 68.868 -0.113 0.000 0.856 147 T HN 0.701 nan 8.240 nan 0.000 0.499 148 H N -0.539 118.449 119.070 -0.136 0.000 3.058 148 H HA 0.717 5.275 4.556 0.003 0.000 0.266 148 H C 2.150 177.388 175.328 -0.149 0.000 1.135 148 H CA -0.028 55.922 56.048 -0.164 0.000 1.174 148 H CB 0.017 29.620 29.762 -0.264 0.000 1.581 148 H HN 0.407 nan 8.280 nan 0.000 0.553 149 A N 0.967 123.767 122.820 -0.033 0.000 1.917 149 A HA -0.291 4.030 4.320 0.002 0.000 0.219 149 A C 2.141 179.700 177.584 -0.041 0.000 1.182 149 A CA 2.313 54.323 52.037 -0.044 0.000 0.633 149 A CB -0.208 18.764 19.000 -0.047 0.000 0.819 149 A HN 0.400 nan 8.150 nan 0.000 0.448 150 E N 0.015 120.185 120.200 -0.050 0.000 2.106 150 E HA -0.143 4.209 4.350 0.002 0.000 0.192 150 E C 1.924 178.507 176.600 -0.027 0.000 0.984 150 E CA 1.508 57.882 56.400 -0.043 0.000 0.806 150 E CB -0.223 29.444 29.700 -0.055 0.000 0.750 150 E HN 0.720 nan 8.360 nan 0.000 0.458 151 E N -0.426 119.757 120.200 -0.028 0.000 2.077 151 E HA -0.161 4.190 4.350 0.002 0.000 0.193 151 E C 2.130 178.732 176.600 0.002 0.000 0.989 151 E CA 1.428 57.823 56.400 -0.008 0.000 0.800 151 E CB -0.002 29.704 29.700 0.010 0.000 0.746 151 E HN 0.159 nan 8.360 nan 0.000 0.452 152 V N 1.288 121.199 119.914 -0.004 0.000 2.358 152 V HA -0.247 3.874 4.120 0.002 0.000 0.246 152 V C 2.278 178.376 176.094 0.006 0.000 1.047 152 V CA 1.695 63.996 62.300 0.002 0.000 1.035 152 V CB -0.467 31.357 31.823 0.001 0.000 0.658 152 V HN 0.198 nan 8.190 nan 0.000 0.452 153 R N 0.077 120.579 120.500 0.003 0.000 2.081 153 R HA -0.203 4.138 4.340 0.002 0.000 0.235 153 R C 2.433 178.764 176.300 0.052 0.000 1.131 153 R CA 1.776 57.886 56.100 0.017 0.000 0.960 153 R CB -0.364 29.941 30.300 0.008 0.000 0.856 153 R HN 0.464 nan 8.270 nan 0.000 0.436 154 K N 0.748 121.179 120.400 0.053 0.000 2.057 154 K HA -0.139 4.182 4.320 0.002 0.000 0.207 154 K C 2.087 178.735 176.600 0.080 0.000 1.049 154 K CA 1.450 57.792 56.287 0.092 0.000 0.931 154 K CB -0.127 32.402 32.500 0.048 0.000 0.714 154 K HN 0.150 nan 8.250 nan 0.000 0.440 155 A N 1.413 124.255 122.820 0.037 0.000 1.865 155 A HA -0.179 4.143 4.320 0.002 0.000 0.217 155 A C 2.155 179.738 177.584 -0.000 0.000 1.191 155 A CA 1.659 53.706 52.037 0.018 0.000 0.623 155 A CB -0.830 18.174 19.000 0.007 0.000 0.826 155 A HN 0.352 nan 8.150 nan 0.000 0.444 156 L N -0.848 120.371 121.223 -0.006 0.000 2.013 156 L HA -0.208 4.133 4.340 0.002 0.000 0.212 156 L C 2.821 179.650 176.870 -0.068 0.000 1.073 156 L CA 1.417 56.239 54.840 -0.029 0.000 0.753 156 L CB -0.764 41.284 42.059 -0.019 0.000 0.890 156 L HN 0.532 nan 8.230 nan 0.000 0.432 157 G N -1.043 107.704 108.800 -0.088 0.000 2.394 157 G HA2 -0.214 3.747 3.960 0.002 0.000 0.215 157 G HA3 -0.214 3.747 3.960 0.002 0.000 0.215 157 G C 1.065 175.675 174.900 -0.484 0.000 1.165 157 G CA 0.624 45.486 45.100 -0.396 0.000 0.784 157 G HN 0.281 nan 8.290 nan 0.000 0.535 158 D N 0.981 121.308 120.400 -0.122 0.000 2.182 158 D HA -0.020 4.622 4.640 0.002 0.000 0.201 158 D C 2.588 178.868 176.300 -0.033 0.000 0.986 158 D CA 1.128 55.132 54.000 0.006 0.000 0.847 158 D CB -0.177 40.671 40.800 0.079 0.000 0.942 158 D HN 0.331 nan 8.370 nan 0.000 0.467 159 A N -0.880 121.910 122.820 -0.050 0.000 2.208 159 A HA 0.428 4.749 4.320 0.002 0.000 0.209 159 A C 1.806 179.365 177.584 -0.041 0.000 1.161 159 A CA 1.176 53.192 52.037 -0.036 0.000 0.782 159 A CB -0.008 18.972 19.000 -0.034 0.000 0.816 159 A HN 0.271 nan 8.150 nan 0.000 0.477 160 G N -2.387 106.372 108.800 -0.068 0.000 2.184 160 G HA2 0.171 4.132 3.960 0.002 0.000 0.206 160 G HA3 0.171 4.132 3.960 0.002 0.000 0.206 160 G C 0.392 175.285 174.900 -0.012 0.000 0.995 160 G CA 0.114 45.198 45.100 -0.027 0.000 0.651 160 G HN 1.443 nan 8.290 nan 0.000 0.511 161 A N 0.113 122.905 122.820 -0.046 0.000 2.386 161 A HA 0.720 5.041 4.320 0.002 0.000 0.248 161 A C 1.948 179.522 177.584 -0.017 0.000 1.082 161 A CA 1.240 53.265 52.037 -0.020 0.000 0.789 161 A CB 0.084 19.068 19.000 -0.026 0.000 1.025 161 A HN 2.263 nan 8.150 nan 0.000 0.490 162 G N 0.189 109.001 108.800 0.021 0.000 2.283 162 G HA2 -0.230 3.732 3.960 0.002 0.000 0.280 162 G HA3 -0.230 3.732 3.960 0.002 0.000 0.280 162 G C 0.187 175.123 174.900 0.059 0.000 1.029 162 G CA 0.738 45.859 45.100 0.035 0.000 0.840 162 G HN 1.267 nan 8.290 nan 0.000 0.505 163 H N 0.269 119.337 119.070 -0.004 0.000 2.746 163 H HA 0.556 5.113 4.556 0.002 0.000 0.269 163 H C -0.395 174.953 175.328 0.033 0.000 1.248 163 H CA -0.769 55.286 56.048 0.013 0.000 1.258 163 H CB 0.012 29.764 29.762 -0.016 0.000 1.441 163 H HN 0.180 nan 8.280 nan 0.000 0.508 164 I N 3.676 124.393 120.570 0.244 0.000 2.534 164 I HA 0.252 4.423 4.170 0.002 0.000 0.288 164 I C 1.148 177.389 176.117 0.206 0.000 1.077 164 I CA 0.171 61.588 61.300 0.195 0.000 1.051 164 I CB 1.237 39.308 38.000 0.119 0.000 1.234 164 I HN 0.803 nan 8.210 nan 0.000 0.425 165 G N 7.262 116.165 108.800 0.172 0.000 2.550 165 G HA2 -0.298 3.663 3.960 0.002 0.000 0.277 165 G HA3 -0.298 3.663 3.960 0.002 0.000 0.277 165 G C 0.579 175.543 174.900 0.107 0.000 1.190 165 G CA 0.196 45.379 45.100 0.139 0.000 0.971 165 G HN 0.629 nan 8.290 nan 0.000 0.559 166 N N 0.697 119.403 118.700 0.011 0.000 2.370 166 N HA 0.175 4.916 4.740 0.002 0.000 0.198 166 N C -0.331 174.891 175.510 -0.480 0.000 1.156 166 N CA 0.626 53.538 53.050 -0.229 0.000 0.839 166 N CB 0.110 38.385 38.487 -0.354 0.000 0.989 166 N HN 0.426 nan 8.380 nan 0.000 0.468 167 Y N -0.678 119.609 120.300 -0.022 0.000 2.549 167 Y HA 0.404 4.955 4.550 0.002 0.000 0.339 167 Y C 0.423 176.202 175.900 -0.202 0.000 1.053 167 Y CA -0.805 57.253 58.100 -0.071 0.000 1.105 167 Y CB 1.840 40.284 38.460 -0.027 0.000 1.258 167 Y HN -0.292 nan 8.280 nan 0.000 0.478 168 S N -0.569 115.109 115.700 -0.036 0.000 2.595 168 S HA 0.479 4.950 4.470 0.002 0.000 0.281 168 S C -1.201 173.457 174.600 0.097 0.000 1.117 168 S CA -0.560 57.526 58.200 -0.191 0.000 0.873 168 S CB 0.422 63.466 63.200 -0.260 0.000 1.108 168 S HN 0.862 nan 8.310 nan 0.000 0.477 169 H N -0.715 118.320 119.070 -0.058 0.000 2.791 169 H HA -0.156 4.401 4.556 0.003 0.000 0.302 169 H C -0.190 175.138 175.328 0.000 0.000 1.198 169 H CA 0.773 56.812 56.048 -0.015 0.000 1.145 169 H CB -2.481 27.270 29.762 -0.018 0.000 1.385 169 H HN 0.537 nan 8.280 nan 0.000 0.409 170 C N 1.594 120.941 119.300 0.078 0.000 2.482 170 C HA 0.549 5.011 4.460 0.002 0.000 0.378 170 C C 1.106 176.127 174.990 0.051 0.000 1.284 170 C CA 0.408 59.461 59.018 0.057 0.000 1.826 170 C CB -0.430 27.335 27.740 0.041 0.000 2.473 170 C HN 0.648 nan 8.230 nan 0.000 0.562 171 T N 0.551 115.139 114.554 0.056 0.000 2.864 171 T HA 0.728 5.079 4.350 0.002 0.000 0.299 171 T C -1.076 173.689 174.700 0.107 0.000 1.166 171 T CA -0.549 61.587 62.100 0.060 0.000 1.007 171 T CB 1.680 70.563 68.868 0.025 0.000 1.219 171 T HN 0.450 nan 8.240 nan 0.000 0.506 172 F N 0.947 120.876 119.950 -0.034 0.000 2.539 172 F HA 0.689 5.217 4.527 0.002 0.000 0.318 172 F C -0.997 174.779 175.800 -0.040 0.000 1.135 172 F CA -0.337 57.641 58.000 -0.037 0.000 0.915 172 F CB 2.072 41.046 39.000 -0.042 0.000 1.176 172 F HN 0.731 nan 8.300 nan 0.000 0.440 173 S N 3.371 118.627 115.700 -0.740 0.000 2.473 173 S HA 0.722 5.193 4.470 0.002 0.000 0.307 173 S C -1.057 173.144 174.600 -0.664 0.000 1.094 173 S CA -0.755 57.147 58.200 -0.497 0.000 1.070 173 S CB 1.702 64.718 63.200 -0.306 0.000 1.019 173 S HN 0.600 nan 8.310 nan 0.000 0.480 174 S N 1.988 117.522 115.700 -0.276 0.000 2.513 174 S HA 0.446 4.917 4.470 0.002 0.000 0.299 174 S C -0.723 173.861 174.600 -0.026 0.000 1.087 174 S CA -1.003 57.128 58.200 -0.114 0.000 1.012 174 S CB 1.542 64.808 63.200 0.109 0.000 1.044 174 S HN 0.693 nan 8.310 nan 0.000 0.485 175 E N 0.432 120.629 120.200 -0.005 0.000 2.231 175 E HA 0.674 5.025 4.350 0.002 0.000 0.277 175 E C 0.174 176.816 176.600 0.070 0.000 0.999 175 E CA -0.526 55.894 56.400 0.033 0.000 0.827 175 E CB 1.641 31.350 29.700 0.016 0.000 1.101 175 E HN 0.784 nan 8.360 nan 0.000 0.393 176 G N 0.804 109.661 108.800 0.096 0.000 2.561 176 G HA2 0.273 4.234 3.960 0.002 0.000 0.310 176 G HA3 0.273 4.234 3.960 0.002 0.000 0.310 176 G C -1.231 173.733 174.900 0.107 0.000 1.292 176 G CA -0.559 44.602 45.100 0.102 0.000 0.811 176 G HN 0.353 nan 8.290 nan 0.000 0.482 177 T N 0.184 114.796 114.554 0.096 0.000 2.771 177 T HA 0.640 4.991 4.350 0.002 0.000 0.281 177 T C 0.296 175.048 174.700 0.087 0.000 0.982 177 T CA 0.131 62.284 62.100 0.089 0.000 0.978 177 T CB 1.421 70.326 68.868 0.063 0.000 0.930 177 T HN 0.955 nan 8.240 nan 0.000 0.447 178 G N 1.998 110.863 108.800 0.107 0.000 2.379 178 G HA2 0.599 4.561 3.960 0.002 0.000 0.327 178 G HA3 0.599 4.561 3.960 0.002 0.000 0.327 178 G C -0.111 174.877 174.900 0.147 0.000 1.145 178 G CA -0.686 44.467 45.100 0.089 0.000 0.905 178 G HN 0.759 nan 8.290 nan 0.000 0.466 179 T N -0.904 113.715 114.554 0.108 0.000 2.918 179 T HA 0.818 5.170 4.350 0.002 0.000 0.286 179 T C -0.627 174.191 174.700 0.198 0.000 1.026 179 T CA -0.818 61.334 62.100 0.086 0.000 1.031 179 T CB 1.482 70.348 68.868 -0.004 0.000 1.046 179 T HN 1.168 nan 8.240 nan 0.000 0.479 180 F N -0.969 118.963 119.950 -0.030 0.000 2.672 180 F HA 0.663 5.191 4.527 0.003 0.000 0.311 180 F C -1.965 173.818 175.800 -0.029 0.000 1.113 180 F CA -1.470 56.510 58.000 -0.034 0.000 0.996 180 F CB 1.113 40.091 39.000 -0.037 0.000 1.286 180 F HN 0.412 nan 8.300 nan 0.000 0.441 181 V N 3.778 123.732 119.914 0.067 0.000 2.266 181 V HA 0.383 4.504 4.120 0.002 0.000 0.271 181 V C -2.025 174.124 176.094 0.093 0.000 1.032 181 V CA -1.426 60.870 62.300 -0.007 0.000 0.806 181 V CB 0.910 32.718 31.823 -0.026 0.000 1.052 181 V HN 0.677 nan 8.190 nan 0.000 0.449 182 P HA 0.143 nan 4.420 nan 0.000 0.263 182 P C -0.333 177.005 177.300 0.064 0.000 1.195 182 P CA 0.072 63.263 63.100 0.152 0.000 0.762 182 P CB 0.830 32.643 31.700 0.188 0.000 0.799 196 L N -0.435 120.716 121.223 -0.121 0.000 2.416 196 L HA 0.494 4.836 4.340 0.002 0.000 0.272 196 L C 0.518 177.229 176.870 -0.266 0.000 1.161 196 L CA 0.347 55.079 54.840 -0.179 0.000 0.845 196 L CB 0.104 42.089 42.059 -0.124 0.000 1.119 196 L HN 0.168 nan 8.230 nan 0.000 0.464 197 E N 2.964 122.863 120.200 -0.501 0.000 2.222 197 E HA 0.577 4.929 4.350 0.002 0.000 0.272 197 E C -0.398 175.883 176.600 -0.532 0.000 0.982 197 E CA -0.578 55.440 56.400 -0.637 0.000 0.842 197 E CB 2.174 31.137 29.700 -1.228 0.000 1.144 197 E HN 0.756 nan 8.360 nan 0.000 0.397 198 R N -1.014 119.335 120.500 -0.253 0.000 2.744 198 R HA 0.716 5.057 4.340 0.002 0.000 0.279 198 R C -0.929 175.424 176.300 0.088 0.000 0.977 198 R CA -0.863 55.208 56.100 -0.049 0.000 0.906 198 R CB 1.331 31.616 30.300 -0.025 0.000 1.197 198 R HN 0.250 nan 8.270 nan 0.000 0.463 199 V N -1.410 118.615 119.914 0.184 0.000 2.888 199 V HA 0.450 4.571 4.120 0.002 0.000 0.309 199 V C -0.458 175.726 176.094 0.149 0.000 1.114 199 V CA -1.243 61.173 62.300 0.194 0.000 0.940 199 V CB 2.035 34.029 31.823 0.285 0.000 1.021 199 V HN 0.760 nan 8.190 nan 0.000 0.426 200 E N 2.631 122.902 120.200 0.119 0.000 2.344 200 E HA 0.450 4.802 4.350 0.002 0.000 0.270 200 E C -0.376 176.299 176.600 0.124 0.000 1.021 200 E CA 0.233 56.695 56.400 0.104 0.000 0.887 200 E CB 1.315 31.061 29.700 0.077 0.000 0.997 200 E HN 0.851 nan 8.360 nan 0.000 0.429 201 E N 0.407 120.687 120.200 0.133 0.000 2.446 201 E HA 0.475 4.826 4.350 0.002 0.000 0.276 201 E C -1.089 175.593 176.600 0.137 0.000 0.969 201 E CA -0.960 55.534 56.400 0.157 0.000 0.800 201 E CB 2.032 31.873 29.700 0.235 0.000 1.341 201 E HN 0.097 nan 8.360 nan 0.000 0.460 202 V N 1.355 121.343 119.914 0.123 0.000 2.417 202 V HA 0.400 4.521 4.120 0.002 0.000 0.291 202 V C -0.191 175.933 176.094 0.050 0.000 1.024 202 V CA -0.742 61.593 62.300 0.060 0.000 0.861 202 V CB 1.422 33.243 31.823 -0.003 0.000 0.985 202 V HN 0.512 nan 8.190 nan 0.000 0.436 203 R N 5.127 125.627 120.500 -0.001 0.000 2.215 203 R HA 0.580 4.921 4.340 0.002 0.000 0.337 203 R C -1.157 175.039 176.300 -0.173 0.000 1.010 203 R CA -0.428 55.547 56.100 -0.208 0.000 0.871 203 R CB 0.529 30.804 30.300 -0.042 0.000 1.134 203 R HN 0.733 nan 8.270 nan 0.000 0.477 204 I N 4.998 125.442 120.570 -0.210 0.000 2.336 204 I HA 0.201 4.372 4.170 0.002 0.000 0.292 204 I C 0.080 176.149 176.117 -0.079 0.000 0.991 204 I CA -0.470 60.763 61.300 -0.113 0.000 1.227 204 I CB 1.626 39.576 38.000 -0.083 0.000 1.366 204 I HN 0.628 nan 8.210 nan 0.000 0.466 205 E N 4.194 124.398 120.200 0.007 0.000 2.256 205 E HA 0.762 5.113 4.350 0.002 0.000 0.267 205 E C -0.984 175.644 176.600 0.046 0.000 0.892 205 E CA -0.773 55.644 56.400 0.028 0.000 0.775 205 E CB 2.703 32.426 29.700 0.039 0.000 1.207 205 E HN 0.409 nan 8.360 nan 0.000 0.420 206 T N 1.880 116.455 114.554 0.035 0.000 2.885 206 T HA 0.322 4.673 4.350 0.002 0.000 0.322 206 T C -1.414 173.306 174.700 0.032 0.000 1.387 206 T CA -0.696 61.424 62.100 0.033 0.000 1.041 206 T CB 1.283 70.164 68.868 0.022 0.000 1.287 206 T HN 0.611 nan 8.240 nan 0.000 0.491 207 I N 5.257 125.844 120.570 0.028 0.000 2.440 207 I HA 0.711 4.882 4.170 0.002 0.000 0.294 207 I C -0.566 175.570 176.117 0.030 0.000 0.995 207 I CA -0.898 60.419 61.300 0.029 0.000 1.306 207 I CB 0.535 38.548 38.000 0.021 0.000 1.407 207 I HN 0.679 nan 8.210 nan 0.000 0.501 208 I N 5.239 125.828 120.570 0.031 0.000 2.865 208 I HA 0.652 4.823 4.170 0.002 0.000 0.302 208 I C -2.838 173.292 176.117 0.022 0.000 1.140 208 I CA -2.434 58.881 61.300 0.025 0.000 1.021 208 I CB 2.154 40.167 38.000 0.021 0.000 1.233 208 I HN 0.252 nan 8.210 nan 0.000 0.427 209 P HA 0.191 nan 4.420 nan 0.000 0.279 209 P C 0.536 177.845 177.300 0.016 0.000 1.239 209 P CA -0.211 62.897 63.100 0.012 0.000 0.789 209 P CB 1.620 33.326 31.700 0.009 0.000 0.933 210 A N 3.462 126.291 122.820 0.015 0.000 1.927 210 A HA -0.253 4.068 4.320 0.002 0.000 0.220 210 A C 2.220 179.817 177.584 0.021 0.000 1.185 210 A CA 2.772 54.820 52.037 0.019 0.000 0.639 210 A CB -1.866 17.141 19.000 0.012 0.000 0.820 210 A HN 0.669 nan 8.150 nan 0.000 0.451 211 S N -0.485 115.229 115.700 0.024 0.000 2.442 211 S HA -0.006 4.465 4.470 0.002 0.000 0.236 211 S C 1.589 176.199 174.600 0.017 0.000 1.007 211 S CA 1.349 59.565 58.200 0.026 0.000 0.965 211 S CB -0.527 62.695 63.200 0.037 0.000 0.773 211 S HN 0.469 nan 8.310 nan 0.000 0.504 212 L N 0.710 121.940 121.223 0.011 0.000 2.558 212 L HA 0.124 4.466 4.340 0.002 0.000 0.225 212 L C 2.798 179.668 176.870 0.001 0.000 1.128 212 L CA 0.335 55.176 54.840 0.003 0.000 0.868 212 L CB -0.466 41.591 42.059 -0.003 0.000 1.006 212 L HN 0.443 nan 8.230 nan 0.000 0.454 213 Q N 0.808 120.614 119.800 0.009 0.000 2.029 213 Q HA -0.298 4.043 4.340 0.002 0.000 0.209 213 Q C 2.273 178.271 176.000 -0.004 0.000 0.999 213 Q CA 2.160 57.969 55.803 0.009 0.000 0.857 213 Q CB 0.036 28.791 28.738 0.028 0.000 0.926 213 Q HN 0.397 nan 8.270 nan 0.000 0.415 214 R N 0.120 120.622 120.500 0.003 0.000 2.083 214 R HA -0.181 4.161 4.340 0.002 0.000 0.237 214 R C 2.524 178.813 176.300 -0.019 0.000 1.137 214 R CA 1.858 57.957 56.100 -0.003 0.000 0.951 214 R CB -0.282 30.022 30.300 0.007 0.000 0.851 214 R HN 0.226 nan 8.270 nan 0.000 0.434 215 K N 0.532 120.923 120.400 -0.015 0.000 2.026 215 K HA -0.137 4.184 4.320 0.002 0.000 0.208 215 K C 1.935 178.514 176.600 -0.034 0.000 1.048 215 K CA 1.562 57.837 56.287 -0.020 0.000 0.929 215 K CB -0.011 32.481 32.500 -0.013 0.000 0.713 215 K HN 0.010 nan 8.250 nan 0.000 0.439 216 V N 1.868 121.759 119.914 -0.039 0.000 2.270 216 V HA -0.261 3.860 4.120 0.002 0.000 0.245 216 V C 2.441 178.478 176.094 -0.095 0.000 1.043 216 V CA 1.431 63.698 62.300 -0.055 0.000 1.014 216 V CB -0.361 31.436 31.823 -0.044 0.000 0.645 216 V HN 0.336 nan 8.190 nan 0.000 0.447 217 I N 0.217 120.711 120.570 -0.127 0.000 2.163 217 I HA -0.283 3.888 4.170 0.002 0.000 0.243 217 I C 2.442 178.451 176.117 -0.180 0.000 1.085 217 I CA 1.865 63.021 61.300 -0.239 0.000 1.347 217 I CB -1.293 36.544 38.000 -0.271 0.000 1.044 217 I HN 0.388 nan 8.210 nan 0.000 0.408 218 K N 0.841 121.182 120.400 -0.099 0.000 2.074 218 K HA -0.196 4.126 4.320 0.002 0.000 0.209 218 K C 2.156 178.723 176.600 -0.055 0.000 1.048 218 K CA 1.823 58.072 56.287 -0.063 0.000 0.926 218 K CB -0.009 32.470 32.500 -0.034 0.000 0.713 218 K HN 0.298 nan 8.250 nan 0.000 0.444 219 A N 1.155 123.943 122.820 -0.052 0.000 1.929 219 A HA -0.143 4.179 4.320 0.002 0.000 0.216 219 A C 2.096 179.658 177.584 -0.037 0.000 1.176 219 A CA 1.405 53.421 52.037 -0.035 0.000 0.628 219 A CB -0.463 18.520 19.000 -0.028 0.000 0.816 219 A HN 0.483 nan 8.150 nan 0.000 0.444 220 M N -0.216 119.344 119.600 -0.066 0.000 2.117 220 M HA -0.127 4.354 4.480 0.002 0.000 0.262 220 M C 1.876 178.154 176.300 -0.037 0.000 1.065 220 M CA 1.881 57.144 55.300 -0.061 0.000 1.114 220 M CB -0.199 32.325 32.600 -0.128 0.000 1.361 220 M HN 0.216 nan 8.290 nan 0.000 0.408 221 V N 0.261 120.126 119.914 -0.082 0.000 2.307 221 V HA -0.244 3.877 4.120 0.002 0.000 0.245 221 V C 2.285 178.389 176.094 0.017 0.000 1.045 221 V CA 2.304 64.574 62.300 -0.049 0.000 1.024 221 V CB -1.116 30.660 31.823 -0.077 0.000 0.651 221 V HN 0.550 nan 8.190 nan 0.000 0.449 222 T N 0.558 115.113 114.554 0.003 0.000 2.737 222 T HA -0.217 4.135 4.350 0.002 0.000 0.269 222 T C 1.862 176.576 174.700 0.024 0.000 1.040 222 T CA 1.799 63.907 62.100 0.014 0.000 1.142 222 T CB -0.370 68.501 68.868 0.004 0.000 0.861 222 T HN 0.574 nan 8.240 nan 0.000 0.456 223 A N 0.317 123.152 122.820 0.025 0.000 2.123 223 A HA 0.050 4.371 4.320 0.002 0.000 0.214 223 A C 1.063 178.654 177.584 0.013 0.000 1.152 223 A CA 0.107 52.157 52.037 0.021 0.000 0.728 223 A CB -0.474 18.536 19.000 0.017 0.000 0.814 223 A HN 0.564 nan 8.150 nan 0.000 0.464 224 H N 1.039 120.065 119.070 -0.073 0.000 2.848 224 H HA 0.101 4.659 4.556 0.004 0.000 0.341 224 H C -1.506 173.691 175.328 -0.219 0.000 1.060 224 H CA -0.935 55.033 56.048 -0.134 0.000 1.444 224 H CB 1.282 30.988 29.762 -0.093 0.000 1.446 224 H HN 0.115 nan 8.280 nan 0.000 0.583 225 P HA -0.098 nan 4.420 nan 0.000 0.226 225 P C -0.533 176.648 177.300 -0.199 0.000 1.153 225 P CA 1.075 63.762 63.100 -0.688 0.000 0.777 225 P CB 0.232 31.050 31.700 -1.470 0.000 0.794 226 Y N -0.597 119.762 120.300 0.098 0.000 2.567 226 Y HA 0.315 4.866 4.550 0.001 0.000 0.333 226 Y C 1.974 177.930 175.900 0.094 0.000 1.106 226 Y CA -2.063 56.102 58.100 0.108 0.000 1.157 226 Y CB 0.460 39.003 38.460 0.137 0.000 1.277 226 Y HN -0.192 nan 8.280 nan 0.000 0.490 227 E N 0.603 120.930 120.200 0.213 0.000 2.051 227 E HA -0.122 4.229 4.350 0.002 0.000 0.189 227 E C -0.143 176.503 176.600 0.076 0.000 0.979 227 E CA 0.593 57.055 56.400 0.103 0.000 0.803 227 E CB 0.188 29.921 29.700 0.055 0.000 0.761 227 E HN 0.545 nan 8.360 nan 0.000 0.451 228 E N 0.962 121.202 120.200 0.067 0.000 2.129 228 E HA 0.142 4.494 4.350 0.002 0.000 0.283 228 E C -1.508 175.108 176.600 0.027 0.000 1.080 228 E CA -0.291 56.125 56.400 0.027 0.000 0.867 228 E CB 1.174 30.861 29.700 -0.021 0.000 1.056 228 E HN 0.002 nan 8.360 nan 0.000 0.404 229 V N 3.958 123.850 119.914 -0.038 0.000 2.370 229 V HA 0.599 4.720 4.120 0.002 0.000 0.283 229 V C 0.122 176.227 176.094 0.019 0.000 1.023 229 V CA -0.776 61.408 62.300 -0.193 0.000 0.857 229 V CB 1.287 32.944 31.823 -0.276 0.000 0.985 229 V HN 0.801 nan 8.190 nan 0.000 0.443 230 A N 6.329 129.183 122.820 0.057 0.000 2.279 230 A HA 0.760 5.082 4.320 0.002 0.000 0.306 230 A C -0.690 177.085 177.584 0.318 0.000 1.300 230 A CA -0.302 51.812 52.037 0.129 0.000 0.925 230 A CB -0.102 18.957 19.000 0.098 0.000 1.152 230 A HN 1.089 nan 8.150 nan 0.000 0.544 231 Y N 0.083 120.453 120.300 0.117 0.000 2.588 231 Y HA 0.790 5.340 4.550 0.000 0.000 0.343 231 Y C -1.162 174.791 175.900 0.089 0.000 1.065 231 Y CA -1.617 56.554 58.100 0.117 0.000 1.038 231 Y CB 1.470 39.948 38.460 0.029 0.000 1.297 231 Y HN 0.442 nan 8.280 nan 0.000 0.467 232 D N 1.505 122.002 120.400 0.162 0.000 2.575 232 D HA 0.532 5.173 4.640 0.002 0.000 0.236 232 D C -1.332 175.013 176.300 0.075 0.000 1.075 232 D CA -0.526 53.447 54.000 -0.044 0.000 0.860 232 D CB 3.145 43.869 40.800 -0.126 0.000 1.475 232 D HN 0.468 nan 8.370 nan 0.000 0.474 233 V N 2.216 122.100 119.914 -0.051 0.000 2.378 233 V HA 0.286 4.408 4.120 0.002 0.000 0.288 233 V C -1.024 175.035 176.094 -0.059 0.000 1.016 233 V CA -0.694 61.641 62.300 0.058 0.000 0.840 233 V CB 0.639 32.524 31.823 0.104 0.000 0.994 233 V HN 0.393 nan 8.190 nan 0.000 0.431 234 Y N 6.092 126.422 120.300 0.050 0.000 2.361 234 Y HA 0.525 5.078 4.550 0.004 0.000 0.332 234 Y C -2.001 173.913 175.900 0.023 0.000 1.101 234 Y CA -2.877 55.243 58.100 0.033 0.000 1.137 234 Y CB 1.615 40.093 38.460 0.030 0.000 1.207 234 Y HN 0.420 nan 8.280 nan 0.000 0.463 235 P HA 0.182 nan 4.420 nan 0.000 0.276 235 P C -0.851 176.506 177.300 0.094 0.000 1.230 235 P CA 0.165 63.322 63.100 0.096 0.000 0.776 235 P CB 1.123 32.860 31.700 0.062 0.000 0.888 236 L N 2.356 123.612 121.223 0.055 0.000 2.303 236 L HA 0.360 4.702 4.340 0.002 0.000 0.266 236 L C 1.232 178.107 176.870 0.009 0.000 1.011 236 L CA -0.665 54.192 54.840 0.029 0.000 0.818 236 L CB 1.383 43.452 42.059 0.016 0.000 1.326 236 L HN 0.177 nan 8.230 nan 0.000 0.435 237 D N -0.275 120.124 120.400 -0.001 0.000 2.347 237 D HA -0.001 4.640 4.640 0.002 0.000 0.213 237 D C 0.041 176.330 176.300 -0.019 0.000 0.985 237 D CA 0.443 54.437 54.000 -0.011 0.000 0.879 237 D CB -0.016 40.778 40.800 -0.010 0.000 0.919 237 D HN 0.367 nan 8.370 nan 0.000 0.526 238 N N 1.834 120.525 118.700 -0.016 0.000 2.356 238 N HA -0.015 4.727 4.740 0.002 0.000 0.252 238 N C 0.257 175.750 175.510 -0.029 0.000 1.241 238 N CA 0.513 53.552 53.050 -0.019 0.000 0.861 238 N CB 0.543 39.022 38.487 -0.013 0.000 1.075 238 N HN -0.154 nan 8.380 nan 0.000 0.461 239 K N 0.585 120.964 120.400 -0.035 0.000 2.221 239 K HA 0.599 4.920 4.320 0.002 0.000 0.243 239 K C 0.742 177.314 176.600 -0.047 0.000 0.968 239 K CA -0.783 55.469 56.287 -0.058 0.000 0.846 239 K CB 1.549 34.005 32.500 -0.073 0.000 1.141 239 K HN 0.595 nan 8.250 nan 0.000 0.434 240 G N 0.009 108.769 108.800 -0.066 0.000 2.546 240 G HA2 0.076 4.037 3.960 0.002 0.000 0.239 240 G HA3 0.076 4.037 3.960 0.002 0.000 0.239 240 G C -0.616 174.266 174.900 -0.030 0.000 1.476 240 G CA -0.222 44.856 45.100 -0.037 0.000 1.064 240 G HN 0.583 nan 8.290 nan 0.000 0.561 241 E N -0.627 119.572 120.200 -0.002 0.000 2.384 241 E HA 0.204 4.555 4.350 0.002 0.000 0.266 241 E C -0.356 176.256 176.600 0.021 0.000 1.012 241 E CA -0.062 56.347 56.400 0.015 0.000 0.901 241 E CB 0.353 30.072 29.700 0.031 0.000 0.967 241 E HN 0.178 nan 8.360 nan 0.000 0.435 242 T N 4.866 119.431 114.554 0.019 0.000 2.832 242 T HA 0.337 4.688 4.350 0.002 0.000 0.296 242 T C -0.167 174.577 174.700 0.073 0.000 0.968 242 T CA -0.199 61.919 62.100 0.031 0.000 1.107 242 T CB 0.207 69.085 68.868 0.017 0.000 0.916 242 T HN 0.327 nan 8.240 nan 0.000 0.517 243 L N 2.172 123.471 121.223 0.128 0.000 2.323 243 L HA 0.905 5.247 4.340 0.002 0.000 0.265 243 L C 0.705 177.639 176.870 0.107 0.000 1.012 243 L CA -0.737 54.178 54.840 0.126 0.000 0.820 243 L CB 2.254 44.420 42.059 0.178 0.000 1.334 243 L HN 0.841 nan 8.230 nan 0.000 0.427 244 G N 0.584 109.421 108.800 0.061 0.000 2.510 244 G HA2 0.442 4.404 3.960 0.002 0.000 0.277 244 G HA3 0.442 4.404 3.960 0.002 0.000 0.277 244 G C -1.978 172.911 174.900 -0.018 0.000 1.223 244 G CA -0.754 44.365 45.100 0.031 0.000 0.887 244 G HN 0.310 nan 8.290 nan 0.000 0.485 245 L N 1.337 122.508 121.223 -0.086 0.000 2.296 245 L HA 0.622 4.963 4.340 0.002 0.000 0.286 245 L C 0.964 177.737 176.870 -0.162 0.000 1.023 245 L CA 0.300 55.045 54.840 -0.159 0.000 0.812 245 L CB 0.970 42.830 42.059 -0.331 0.000 1.223 245 L HN 1.555 nan 8.230 nan 0.000 0.421 246 G N 2.932 111.674 108.800 -0.097 0.000 2.860 246 G HA2 -0.146 3.815 3.960 0.002 0.000 0.553 246 G HA3 -0.146 3.815 3.960 0.002 0.000 0.553 246 G C -1.092 173.788 174.900 -0.033 0.000 1.439 246 G CA -0.792 44.278 45.100 -0.050 0.000 0.879 246 G HN 0.460 nan 8.290 nan 0.000 0.545 247 K N -0.715 119.679 120.400 -0.010 0.000 2.426 247 K HA 0.722 5.043 4.320 0.002 0.000 0.251 247 K C -0.562 176.023 176.600 -0.024 0.000 0.941 247 K CA -0.794 55.484 56.287 -0.014 0.000 0.808 247 K CB 2.653 35.152 32.500 -0.002 0.000 1.265 247 K HN 0.860 nan 8.250 nan 0.000 0.432 248 I N 0.349 120.885 120.570 -0.056 0.000 2.498 248 I HA 0.689 4.860 4.170 0.002 0.000 0.290 248 I C -0.414 175.603 176.117 -0.168 0.000 1.032 248 I CA -0.136 61.098 61.300 -0.110 0.000 1.073 248 I CB 1.733 39.656 38.000 -0.128 0.000 1.251 248 I HN 0.721 nan 8.210 nan 0.000 0.426 249 G N 5.189 113.841 108.800 -0.246 0.000 2.706 249 G HA2 0.462 4.423 3.960 0.002 0.000 0.307 249 G HA3 0.462 4.423 3.960 0.002 0.000 0.307 249 G C -2.249 172.382 174.900 -0.449 0.000 1.307 249 G CA -0.513 44.409 45.100 -0.298 0.000 0.790 249 G HN 0.458 nan 8.290 nan 0.000 0.503 250 Y N -0.589 119.704 120.300 -0.011 0.000 2.485 250 Y HA 0.626 5.177 4.550 0.002 0.000 0.345 250 Y C 0.550 176.442 175.900 -0.014 0.000 0.998 250 Y CA -0.799 57.285 58.100 -0.026 0.000 1.059 250 Y CB 2.035 40.478 38.460 -0.029 0.000 1.234 250 Y HN 0.306 nan 8.280 nan 0.000 0.461 251 L N 2.060 123.362 121.223 0.132 0.000 2.436 251 L HA 0.155 4.497 4.340 0.002 0.000 0.265 251 L C 1.334 178.242 176.870 0.064 0.000 1.168 251 L CA 0.009 54.892 54.840 0.071 0.000 0.815 251 L CB 0.766 42.826 42.059 0.001 0.000 1.109 251 L HN 0.772 nan 8.230 nan 0.000 0.462 252 Q N 0.410 120.231 119.800 0.035 0.000 2.226 252 Q HA -0.089 4.252 4.340 0.002 0.000 0.204 252 Q C -0.001 175.996 176.000 -0.005 0.000 0.975 252 Q CA 1.279 57.092 55.803 0.015 0.000 0.866 252 Q CB 0.294 29.039 28.738 0.012 0.000 0.915 252 Q HN 0.507 nan 8.270 nan 0.000 0.440 253 E N -0.496 119.695 120.200 -0.015 0.000 2.366 253 E HA 0.136 4.487 4.350 0.002 0.000 0.278 253 E C -1.596 174.989 176.600 -0.025 0.000 0.923 253 E CA -0.451 55.936 56.400 -0.022 0.000 0.761 253 E CB 1.612 31.297 29.700 -0.025 0.000 1.231 253 E HN 0.035 nan 8.360 nan 0.000 0.443 254 E N 3.885 124.072 120.200 -0.021 0.000 2.413 254 E HA 0.178 4.529 4.350 0.002 0.000 0.263 254 E C -0.685 175.904 176.600 -0.018 0.000 1.015 254 E CA 0.133 56.520 56.400 -0.020 0.000 0.916 254 E CB 0.565 30.256 29.700 -0.016 0.000 0.947 254 E HN 0.461 nan 8.360 nan 0.000 0.440 255 M N 1.332 120.924 119.600 -0.013 0.000 2.575 255 M HA 0.389 4.870 4.480 0.002 0.000 0.284 255 M C -0.375 175.941 176.300 0.028 0.000 1.253 255 M CA -0.977 54.330 55.300 0.011 0.000 0.861 255 M CB 1.773 34.386 32.600 0.023 0.000 1.733 255 M HN 0.426 nan 8.290 nan 0.000 0.462 256 T N -0.432 114.147 114.554 0.042 0.000 2.813 256 T HA 0.216 4.567 4.350 0.002 0.000 0.297 256 T C 0.838 175.592 174.700 0.089 0.000 1.036 256 T CA -0.579 61.549 62.100 0.047 0.000 1.044 256 T CB 0.957 69.850 68.868 0.042 0.000 0.993 256 T HN 0.738 nan 8.240 nan 0.000 0.535 257 L N 2.454 123.726 121.223 0.083 0.000 2.042 257 L HA 0.152 4.494 4.340 0.002 0.000 0.210 257 L C 2.574 179.533 176.870 0.147 0.000 1.076 257 L CA 2.555 57.474 54.840 0.133 0.000 0.749 257 L CB -1.494 40.619 42.059 0.091 0.000 0.893 257 L HN 0.985 nan 8.230 nan 0.000 0.432 258 G N -0.692 108.160 108.800 0.087 0.000 2.476 258 G HA2 -0.350 3.612 3.960 0.002 0.000 0.218 258 G HA3 -0.350 3.612 3.960 0.002 0.000 0.218 258 G C 1.341 176.277 174.900 0.060 0.000 1.164 258 G CA 0.924 46.060 45.100 0.059 0.000 0.768 258 G HN 0.699 nan 8.290 nan 0.000 0.560 259 Q N -1.028 118.818 119.800 0.077 0.000 2.172 259 Q HA 0.017 4.359 4.340 0.002 0.000 0.200 259 Q C 2.317 178.388 176.000 0.119 0.000 0.964 259 Q CA 1.089 56.936 55.803 0.074 0.000 0.855 259 Q CB -0.577 28.195 28.738 0.057 0.000 0.918 259 Q HN 0.408 nan 8.270 nan 0.000 0.444 260 F N 2.318 122.289 119.950 0.034 0.000 2.171 260 F HA -0.061 4.467 4.527 0.002 0.000 0.300 260 F C 2.221 178.079 175.800 0.097 0.000 1.090 260 F CA 1.206 59.251 58.000 0.074 0.000 1.293 260 F CB -0.473 38.557 39.000 0.050 0.000 1.013 260 F HN 0.148 nan 8.300 nan 0.000 0.486 261 A N 0.160 122.919 122.820 -0.102 0.000 1.933 261 A HA -0.152 4.170 4.320 0.002 0.000 0.218 261 A C 2.160 179.620 177.584 -0.207 0.000 1.175 261 A CA 1.698 53.611 52.037 -0.207 0.000 0.628 261 A CB -0.670 18.298 19.000 -0.054 0.000 0.814 261 A HN 0.428 nan 8.150 nan 0.000 0.444 262 E N -0.678 119.460 120.200 -0.103 0.000 2.072 262 E HA -0.184 4.168 4.350 0.002 0.000 0.191 262 E C 1.884 178.426 176.600 -0.096 0.000 0.985 262 E CA 1.206 57.556 56.400 -0.083 0.000 0.801 262 E CB -0.642 29.043 29.700 -0.025 0.000 0.750 262 E HN 0.878 nan 8.360 nan 0.000 0.452 263 H N 0.740 119.698 119.070 -0.186 0.000 2.421 263 H HA -0.064 4.494 4.556 0.002 0.000 0.298 263 H C 1.944 177.121 175.328 -0.252 0.000 1.087 263 H CA 1.296 57.243 56.048 -0.168 0.000 1.330 263 H CB 0.344 30.052 29.762 -0.089 0.000 1.388 263 H HN -0.056 nan 8.280 nan 0.000 0.526 264 V N 1.543 121.156 119.914 -0.502 0.000 2.307 264 V HA -0.228 3.894 4.120 0.002 0.000 0.245 264 V C 2.543 178.443 176.094 -0.322 0.000 1.045 264 V CA 1.949 63.949 62.300 -0.500 0.000 1.024 264 V CB -0.368 31.112 31.823 -0.571 0.000 0.651 264 V HN 0.381 nan 8.190 nan 0.000 0.449 265 K N -0.484 119.759 120.400 -0.263 0.000 2.097 265 K HA -0.183 4.138 4.320 0.002 0.000 0.206 265 K C 2.304 178.804 176.600 -0.166 0.000 1.049 265 K CA 1.201 57.368 56.287 -0.200 0.000 0.933 265 K CB -0.216 32.174 32.500 -0.183 0.000 0.717 265 K HN 0.438 nan 8.250 nan 0.000 0.442 266 Q N 0.481 120.181 119.800 -0.166 0.000 2.046 266 Q HA -0.063 4.278 4.340 0.002 0.000 0.200 266 Q C 2.301 178.208 176.000 -0.155 0.000 0.975 266 Q CA 1.366 57.092 55.803 -0.130 0.000 0.836 266 Q CB -0.207 28.478 28.738 -0.089 0.000 0.896 266 Q HN 0.201 nan 8.270 nan 0.000 0.428 267 S N 0.856 116.403 115.700 -0.254 0.000 2.382 267 S HA -0.017 4.454 4.470 0.002 0.000 0.228 267 S C 1.789 176.296 174.600 -0.155 0.000 1.027 267 S CA 0.807 58.861 58.200 -0.243 0.000 0.991 267 S CB 0.011 62.966 63.200 -0.409 0.000 0.823 267 S HN 0.287 nan 8.310 nan 0.000 0.469 268 L N 0.899 122.031 121.223 -0.152 0.000 2.769 268 L HA 0.285 4.626 4.340 0.002 0.000 0.240 268 L C -0.083 176.749 176.870 -0.062 0.000 1.163 268 L CA -0.105 54.677 54.840 -0.097 0.000 0.962 268 L CB -0.406 41.591 42.059 -0.103 0.000 1.258 268 L HN 0.146 nan 8.230 nan 0.000 0.513 269 D N 1.733 122.090 120.400 -0.071 0.000 2.802 269 D HA -0.162 4.480 4.640 0.002 0.000 0.229 269 D C -0.355 175.926 176.300 -0.033 0.000 1.203 269 D CA 0.602 54.573 54.000 -0.049 0.000 0.712 269 D CB -0.198 40.589 40.800 -0.023 0.000 0.973 269 D HN 0.192 nan 8.370 nan 0.000 0.407 270 V N -1.061 118.810 119.914 -0.072 0.000 2.680 270 V HA 0.527 4.648 4.120 0.002 0.000 0.309 270 V C 1.158 177.171 176.094 -0.134 0.000 1.052 270 V CA -0.798 61.458 62.300 -0.074 0.000 0.908 270 V CB 2.251 34.017 31.823 -0.096 0.000 1.001 270 V HN 0.006 nan 8.190 nan 0.000 0.431 271 K N 2.745 123.070 120.400 -0.125 0.000 2.296 271 K HA 0.274 4.595 4.320 0.002 0.000 0.200 271 K C 0.742 177.169 176.600 -0.289 0.000 1.048 271 K CA 1.144 57.346 56.287 -0.141 0.000 0.966 271 K CB 0.280 32.746 32.500 -0.056 0.000 0.754 271 K HN 1.029 nan 8.250 nan 0.000 0.466 272 G N -0.287 108.161 108.800 -0.587 0.000 2.692 272 G HA2 0.653 4.614 3.960 0.002 0.000 0.291 272 G HA3 0.653 4.614 3.960 0.002 0.000 0.291 272 G C -1.785 172.394 174.900 -1.201 0.000 1.423 272 G CA -0.296 44.143 45.100 -1.102 0.000 0.843 272 G HN 0.149 nan 8.290 nan 0.000 0.486 273 A N 0.220 122.539 122.820 -0.835 0.000 2.604 273 A HA 0.854 5.175 4.320 0.002 0.000 0.295 273 A C -0.794 176.764 177.584 -0.045 0.000 1.067 273 A CA -0.787 51.036 52.037 -0.356 0.000 0.683 273 A CB 1.568 20.423 19.000 -0.242 0.000 1.281 273 A HN 0.681 nan 8.150 nan 0.000 0.407 274 R N 0.512 121.058 120.500 0.077 0.000 2.393 274 R HA 0.636 4.978 4.340 0.002 0.000 0.310 274 R C -1.203 175.111 176.300 0.023 0.000 0.968 274 R CA -0.619 55.536 56.100 0.093 0.000 0.867 274 R CB 2.007 32.364 30.300 0.095 0.000 1.124 274 R HN 0.429 nan 8.270 nan 0.000 0.450 275 V N 3.534 123.461 119.914 0.021 0.000 2.495 275 V HA 0.356 4.478 4.120 0.002 0.000 0.298 275 V C -0.239 175.860 176.094 0.007 0.000 1.031 275 V CA -0.864 61.446 62.300 0.017 0.000 0.871 275 V CB 2.070 33.907 31.823 0.024 0.000 0.988 275 V HN 0.444 nan 8.190 nan 0.000 0.432 276 V N 3.991 123.908 119.914 0.005 0.000 2.370 276 V HA 0.973 5.095 4.120 0.002 0.000 0.283 276 V C 0.571 176.668 176.094 0.006 0.000 1.023 276 V CA 0.630 62.922 62.300 -0.015 0.000 0.857 276 V CB 0.762 32.567 31.823 -0.030 0.000 0.985 276 V HN 1.346 nan 8.190 nan 0.000 0.443 277 G N 4.694 113.493 108.800 -0.002 0.000 2.371 277 G HA2 -0.039 3.923 3.960 0.002 0.000 0.663 277 G HA3 -0.039 3.923 3.960 0.002 0.000 0.663 277 G C -1.003 173.906 174.900 0.016 0.000 1.311 277 G CA -1.069 44.038 45.100 0.011 0.000 0.985 277 G HN 0.568 nan 8.290 nan 0.000 0.566 278 K N 0.695 121.106 120.400 0.018 0.000 2.312 278 K HA 0.362 4.683 4.320 0.002 0.000 0.287 278 K C 1.618 178.235 176.600 0.027 0.000 1.062 278 K CA -0.492 55.807 56.287 0.020 0.000 0.934 278 K CB 1.033 33.543 32.500 0.017 0.000 1.027 278 K HN 0.413 nan 8.250 nan 0.000 0.478 279 L N 1.947 123.187 121.223 0.028 0.000 2.187 279 L HA -0.232 4.110 4.340 0.002 0.000 0.213 279 L C 1.175 178.065 176.870 0.034 0.000 1.100 279 L CA 1.042 55.903 54.840 0.035 0.000 0.765 279 L CB -0.240 41.836 42.059 0.029 0.000 0.904 279 L HN 0.618 nan 8.230 nan 0.000 0.437 280 D N -0.501 119.915 120.400 0.026 0.000 2.289 280 D HA -0.038 4.604 4.640 0.002 0.000 0.207 280 D C 0.401 176.712 176.300 0.019 0.000 0.966 280 D CA 0.443 54.456 54.000 0.021 0.000 0.868 280 D CB -0.180 40.630 40.800 0.017 0.000 0.943 280 D HN 0.499 nan 8.370 nan 0.000 0.514 281 D N 0.107 120.519 120.400 0.019 0.000 2.344 281 D HA 0.111 4.753 4.640 0.002 0.000 0.244 281 D C 0.022 176.329 176.300 0.012 0.000 1.134 281 D CA -0.270 53.738 54.000 0.013 0.000 0.930 281 D CB 0.925 41.731 40.800 0.010 0.000 1.175 281 D HN -0.222 nan 8.370 nan 0.000 0.437 282 K N 0.053 120.454 120.400 0.003 0.000 2.270 282 K HA 0.490 4.812 4.320 0.002 0.000 0.276 282 K C -0.871 175.716 176.600 -0.022 0.000 1.023 282 K CA -0.769 55.515 56.287 -0.005 0.000 0.955 282 K CB 1.382 33.878 32.500 -0.006 0.000 0.975 282 K HN 0.213 nan 8.250 nan 0.000 0.471 283 V N 2.904 122.795 119.914 -0.039 0.000 2.638 283 V HA 0.328 4.450 4.120 0.002 0.000 0.306 283 V C 0.125 176.155 176.094 -0.107 0.000 1.052 283 V CA -0.512 61.729 62.300 -0.098 0.000 0.885 283 V CB 1.729 33.460 31.823 -0.154 0.000 0.999 283 V HN 0.862 nan 8.190 nan 0.000 0.424 284 R N 3.571 124.009 120.500 -0.103 0.000 3.059 284 R HA 0.349 4.690 4.340 0.002 0.000 0.161 284 R C 0.540 176.825 176.300 -0.025 0.000 0.758 284 R CA 0.219 56.298 56.100 -0.035 0.000 1.064 284 R CB 0.208 30.529 30.300 0.035 0.000 1.538 284 R HN 0.497 nan 8.270 nan 0.000 0.574 285 K N 1.183 121.544 120.400 -0.065 0.000 2.227 285 K HA 0.452 4.773 4.320 0.002 0.000 0.280 285 K C -1.273 175.178 176.600 -0.249 0.000 1.041 285 K CA -0.489 55.662 56.287 -0.228 0.000 0.905 285 K CB 1.498 33.838 32.500 -0.266 0.000 1.068 285 K HN -0.016 nan 8.250 nan 0.000 0.470 286 V N 3.056 122.817 119.914 -0.256 0.000 2.540 286 V HA 0.578 4.700 4.120 0.002 0.000 0.302 286 V C -0.480 175.566 176.094 -0.080 0.000 1.035 286 V CA -0.968 61.222 62.300 -0.184 0.000 0.873 286 V CB 1.522 33.241 31.823 -0.173 0.000 0.992 286 V HN 0.943 nan 8.190 nan 0.000 0.428 287 A N 3.769 126.604 122.820 0.025 0.000 2.325 287 A HA 0.923 5.244 4.320 0.002 0.000 0.333 287 A C -0.839 176.898 177.584 0.255 0.000 1.155 287 A CA -0.657 51.435 52.037 0.092 0.000 0.814 287 A CB 1.845 20.860 19.000 0.026 0.000 1.206 287 A HN 1.050 nan 8.150 nan 0.000 0.482 288 V N 2.871 122.908 119.914 0.205 0.000 2.888 288 V HA 0.792 4.913 4.120 0.002 0.000 0.309 288 V C -2.053 174.136 176.094 0.159 0.000 1.114 288 V CA -0.614 61.789 62.300 0.172 0.000 0.940 288 V CB 1.888 33.767 31.823 0.095 0.000 1.021 288 V HN 1.176 nan 8.190 nan 0.000 0.426 289 L N 5.860 127.147 121.223 0.106 0.000 2.562 289 L HA 0.861 5.203 4.340 0.002 0.000 0.266 289 L C 0.040 176.889 176.870 -0.034 0.000 0.949 289 L CA 0.401 55.276 54.840 0.058 0.000 0.879 289 L CB 1.478 43.631 42.059 0.157 0.000 1.278 289 L HN 0.846 nan 8.230 nan 0.000 0.404 290 G N 2.192 110.962 108.800 -0.050 0.000 2.503 290 G HA2 0.569 4.530 3.960 0.002 0.000 0.257 290 G HA3 0.569 4.530 3.960 0.002 0.000 0.257 290 G C 0.326 175.136 174.900 -0.150 0.000 1.214 290 G CA 0.498 45.544 45.100 -0.091 0.000 0.839 290 G HN 1.665 nan 8.290 nan 0.000 0.559 291 G N 0.811 109.397 108.800 -0.356 0.000 2.527 291 G HA2 -0.140 3.821 3.960 0.002 0.000 0.227 291 G HA3 -0.140 3.821 3.960 0.002 0.000 0.227 291 G C -0.269 174.375 174.900 -0.426 0.000 1.291 291 G CA 0.281 44.903 45.100 -0.796 0.000 0.904 291 G HN 1.043 nan 8.290 nan 0.000 0.577 292 D N 1.386 121.690 120.400 -0.160 0.000 2.393 292 D HA 0.514 5.155 4.640 0.002 0.000 0.232 292 D C 1.035 177.380 176.300 0.074 0.000 1.192 292 D CA 0.762 54.768 54.000 0.010 0.000 0.882 292 D CB 0.164 41.039 40.800 0.125 0.000 1.038 292 D HN 1.074 nan 8.370 nan 0.000 0.499 293 G N 3.625 112.462 108.800 0.061 0.000 3.936 293 G HA2 -0.053 3.909 3.960 0.002 0.000 0.296 293 G HA3 -0.053 3.909 3.960 0.002 0.000 0.296 293 G C 1.106 176.188 174.900 0.304 0.000 1.121 293 G CA -0.434 44.838 45.100 0.286 0.000 0.899 293 G HN 0.417 nan 8.290 nan 0.000 0.542 294 N N 1.213 119.977 118.700 0.106 0.000 2.104 294 N HA -0.109 4.632 4.740 0.002 0.000 0.190 294 N C 1.906 177.469 175.510 0.088 0.000 1.024 294 N CA 0.900 53.993 53.050 0.072 0.000 0.853 294 N CB 0.073 38.549 38.487 -0.020 0.000 1.008 294 N HN 0.363 nan 8.380 nan 0.000 0.424 295 K N -0.048 120.340 120.400 -0.021 0.000 2.281 295 K HA -0.133 4.188 4.320 0.002 0.000 0.203 295 K C 0.720 177.017 176.600 -0.504 0.000 1.046 295 K CA 1.063 57.148 56.287 -0.336 0.000 0.938 295 K CB -0.069 32.007 32.500 -0.706 0.000 0.737 295 K HN 0.378 nan 8.250 nan 0.000 0.458 296 Y N -0.019 120.340 120.300 0.099 0.000 2.507 296 Y HA 0.172 4.723 4.550 0.002 0.000 0.254 296 Y C 1.513 177.333 175.900 -0.133 0.000 1.171 296 Y CA -0.653 57.448 58.100 0.002 0.000 1.238 296 Y CB -0.310 38.152 38.460 0.004 0.000 1.148 296 Y HN 0.008 nan 8.280 nan 0.000 0.525 297 I N -1.822 118.788 120.570 0.067 0.000 2.264 297 I HA -0.303 3.869 4.170 0.002 0.000 0.248 297 I C 1.519 177.609 176.117 -0.045 0.000 1.111 297 I CA 1.964 63.266 61.300 0.004 0.000 1.382 297 I CB -0.464 37.616 38.000 0.133 0.000 1.060 297 I HN 0.077 nan 8.210 nan 0.000 0.418 298 N N 0.609 119.304 118.700 -0.009 0.000 2.120 298 N HA -0.228 4.513 4.740 0.002 0.000 0.188 298 N C 1.924 177.454 175.510 0.034 0.000 1.024 298 N CA 1.413 54.469 53.050 0.010 0.000 0.852 298 N CB -0.180 38.302 38.487 -0.009 0.000 1.003 298 N HN 0.434 nan 8.380 nan 0.000 0.424 299 Q N 0.782 120.596 119.800 0.022 0.000 2.079 299 Q HA 0.074 4.415 4.340 0.002 0.000 0.200 299 Q C 1.867 177.874 176.000 0.012 0.000 0.974 299 Q CA 1.584 57.425 55.803 0.063 0.000 0.840 299 Q CB -0.364 28.438 28.738 0.105 0.000 0.898 299 Q HN 0.364 nan 8.270 nan 0.000 0.430 300 A N 0.452 123.182 122.820 -0.149 0.000 1.883 300 A HA -0.223 4.099 4.320 0.002 0.000 0.217 300 A C 2.074 179.591 177.584 -0.113 0.000 1.186 300 A CA 2.055 53.937 52.037 -0.258 0.000 0.624 300 A CB -0.672 17.924 19.000 -0.673 0.000 0.822 300 A HN 0.330 nan 8.150 nan 0.000 0.444 301 K N -0.876 119.493 120.400 -0.052 0.000 2.057 301 K HA -0.108 4.213 4.320 0.002 0.000 0.207 301 K C 1.617 178.234 176.600 0.029 0.000 1.049 301 K CA 1.688 57.974 56.287 -0.002 0.000 0.931 301 K CB -0.657 31.862 32.500 0.031 0.000 0.714 301 K HN 0.373 nan 8.250 nan 0.000 0.440 302 F N 1.297 121.216 119.950 -0.052 0.000 2.216 302 F HA -0.077 4.451 4.527 0.002 0.000 0.300 302 F C 1.332 177.110 175.800 -0.037 0.000 1.085 302 F CA 1.367 59.346 58.000 -0.035 0.000 1.326 302 F CB 0.138 39.122 39.000 -0.026 0.000 1.027 302 F HN -0.076 nan 8.300 nan 0.000 0.497 303 K N 0.463 120.846 120.400 -0.028 0.000 2.525 303 K HA 0.158 4.480 4.320 0.002 0.000 0.192 303 K C 1.293 177.800 176.600 -0.156 0.000 1.029 303 K CA 0.819 57.042 56.287 -0.105 0.000 1.029 303 K CB -0.624 31.860 32.500 -0.027 0.000 0.814 303 K HN 0.445 nan 8.250 nan 0.000 0.503 304 G N 1.116 109.822 108.800 -0.158 0.000 2.132 304 G HA2 -0.282 3.679 3.960 0.002 0.000 0.228 304 G HA3 -0.282 3.679 3.960 0.002 0.000 0.228 304 G C 0.206 175.040 174.900 -0.111 0.000 1.000 304 G CA 0.166 45.189 45.100 -0.128 0.000 0.693 304 G HN 0.456 nan 8.290 nan 0.000 0.515 305 A N 0.016 122.770 122.820 -0.110 0.000 2.454 305 A HA 0.536 4.858 4.320 0.002 0.000 0.260 305 A C 1.178 178.717 177.584 -0.076 0.000 1.106 305 A CA 0.659 52.630 52.037 -0.109 0.000 0.780 305 A CB 0.330 19.273 19.000 -0.094 0.000 1.044 305 A HN 0.198 nan 8.150 nan 0.000 0.498 306 D N 0.447 120.790 120.400 -0.093 0.000 2.317 306 D HA 0.106 4.747 4.640 0.002 0.000 0.211 306 D C 0.241 176.498 176.300 -0.072 0.000 0.966 306 D CA 1.295 55.248 54.000 -0.078 0.000 0.876 306 D CB 0.524 41.265 40.800 -0.098 0.000 0.927 306 D HN 0.329 nan 8.370 nan 0.000 0.519 307 V N -0.444 119.425 119.914 -0.075 0.000 3.177 307 V HA 0.317 4.438 4.120 0.002 0.000 0.287 307 V C -2.249 173.909 176.094 0.107 0.000 1.465 307 V CA -0.978 61.319 62.300 -0.005 0.000 1.020 307 V CB 2.466 34.231 31.823 -0.097 0.000 1.152 307 V HN 0.074 nan 8.190 nan 0.000 0.448 308 Y N 4.770 125.086 120.300 0.027 0.000 2.338 308 Y HA 0.754 5.305 4.550 0.002 0.000 0.333 308 Y C -0.941 175.013 175.900 0.089 0.000 0.968 308 Y CA -0.909 57.218 58.100 0.044 0.000 1.123 308 Y CB 2.066 40.546 38.460 0.033 0.000 1.165 308 Y HN 0.544 nan 8.280 nan 0.000 0.452 309 V N 6.371 126.307 119.914 0.038 0.000 2.364 309 V HA 0.474 4.596 4.120 0.002 0.000 0.272 309 V C -0.036 175.847 176.094 -0.351 0.000 1.036 309 V CA 0.057 62.301 62.300 -0.094 0.000 0.880 309 V CB 1.109 32.972 31.823 0.066 0.000 0.991 309 V HN 0.897 nan 8.190 nan 0.000 0.460 310 T N 3.246 117.541 114.554 -0.431 0.000 2.802 310 T HA 0.682 5.033 4.350 0.002 0.000 0.311 310 T C -0.136 174.416 174.700 -0.247 0.000 1.405 310 T CA 0.159 62.013 62.100 -0.411 0.000 1.016 310 T CB 1.853 70.286 68.868 -0.725 0.000 1.352 310 T HN 0.862 nan 8.240 nan 0.000 0.498 311 G N 0.058 108.752 108.800 -0.177 0.000 2.552 311 G HA2 0.571 4.532 3.960 0.002 0.000 0.324 311 G HA3 0.571 4.532 3.960 0.002 0.000 0.324 311 G C -0.579 174.269 174.900 -0.088 0.000 1.217 311 G CA -0.326 44.721 45.100 -0.090 0.000 0.989 311 G HN 0.795 nan 8.290 nan 0.000 0.490 312 D N -1.539 118.837 120.400 -0.040 0.000 2.945 312 D HA -0.162 4.479 4.640 0.002 0.000 0.225 312 D C 0.673 176.783 176.300 -0.316 0.000 1.158 312 D CA 0.906 54.848 54.000 -0.096 0.000 0.805 312 D CB -0.870 39.921 40.800 -0.015 0.000 1.098 312 D HN 0.354 nan 8.370 nan 0.000 0.426 313 M N 0.959 120.422 119.600 -0.228 0.000 2.390 313 M HA 0.062 4.543 4.480 0.002 0.000 0.353 313 M C -0.312 175.908 176.300 -0.132 0.000 1.623 313 M CA 0.513 55.679 55.300 -0.223 0.000 1.065 313 M CB 0.024 32.556 32.600 -0.115 0.000 2.025 313 M HN -0.001 nan 8.290 nan 0.000 0.461 314 Y N 3.823 124.163 120.300 0.068 0.000 2.316 314 Y HA 0.092 4.643 4.550 0.002 0.000 0.324 314 Y C 0.904 176.871 175.900 0.111 0.000 1.267 314 Y CA -0.710 57.446 58.100 0.094 0.000 1.311 314 Y CB 0.148 38.678 38.460 0.117 0.000 1.267 314 Y HN 0.706 nan 8.280 nan 0.000 0.516 315 Y N 1.174 121.555 120.300 0.134 0.000 2.030 315 Y HA -0.350 4.201 4.550 0.002 0.000 0.274 315 Y C 2.442 178.386 175.900 0.073 0.000 1.153 315 Y CA 2.155 60.258 58.100 0.005 0.000 1.115 315 Y CB -0.401 37.961 38.460 -0.163 0.000 0.969 315 Y HN 0.647 nan 8.280 nan 0.000 0.488 316 H N -1.386 117.870 119.070 0.311 0.000 2.456 316 H HA -0.089 4.468 4.556 0.002 0.000 0.296 316 H C 2.374 177.787 175.328 0.141 0.000 1.079 316 H CA 1.582 57.743 56.048 0.188 0.000 1.322 316 H CB -0.457 29.421 29.762 0.193 0.000 1.388 316 H HN 0.324 nan 8.280 nan 0.000 0.538 317 V N 0.651 120.728 119.914 0.271 0.000 2.719 317 V HA -0.087 4.034 4.120 0.002 0.000 0.252 317 V C 2.663 178.817 176.094 0.100 0.000 1.065 317 V CA 1.081 63.496 62.300 0.193 0.000 1.086 317 V CB -0.673 31.285 31.823 0.224 0.000 0.700 317 V HN 0.412 nan 8.190 nan 0.000 0.467 318 A N -0.894 121.945 122.820 0.033 0.000 1.898 318 A HA -0.212 4.109 4.320 0.002 0.000 0.216 318 A C 2.130 179.637 177.584 -0.128 0.000 1.181 318 A CA 1.479 53.472 52.037 -0.074 0.000 0.620 318 A CB -0.741 18.162 19.000 -0.160 0.000 0.819 318 A HN 0.603 nan 8.150 nan 0.000 0.442 319 H N 0.230 119.223 119.070 -0.127 0.000 2.352 319 H HA -0.131 4.426 4.556 0.002 0.000 0.299 319 H C 1.556 176.872 175.328 -0.019 0.000 1.097 319 H CA 1.853 57.840 56.048 -0.101 0.000 1.311 319 H CB -0.156 29.528 29.762 -0.129 0.000 1.377 319 H HN 0.464 nan 8.280 nan 0.000 0.504 320 D N 0.460 120.938 120.400 0.131 0.000 2.117 320 D HA -0.090 4.552 4.640 0.002 0.000 0.197 320 D C 2.328 178.669 176.300 0.069 0.000 0.987 320 D CA 1.109 55.166 54.000 0.095 0.000 0.829 320 D CB -0.420 40.437 40.800 0.095 0.000 0.961 320 D HN 0.315 nan 8.370 nan 0.000 0.460 321 A N 0.956 123.813 122.820 0.062 0.000 1.892 321 A HA -0.230 4.091 4.320 0.002 0.000 0.218 321 A C 2.316 179.922 177.584 0.038 0.000 1.188 321 A CA 1.780 53.851 52.037 0.058 0.000 0.631 321 A CB -0.669 18.369 19.000 0.064 0.000 0.822 321 A HN 0.161 nan 8.150 nan 0.000 0.447 322 M N -1.364 118.244 119.600 0.012 0.000 2.065 322 M HA -0.207 4.274 4.480 0.002 0.000 0.259 322 M C 2.465 178.784 176.300 0.032 0.000 1.069 322 M CA 2.066 57.370 55.300 0.007 0.000 1.110 322 M CB -0.475 32.111 32.600 -0.024 0.000 1.328 322 M HN 0.427 nan 8.290 nan 0.000 0.405 323 M N -0.183 119.447 119.600 0.049 0.000 2.267 323 M HA -0.198 4.284 4.480 0.002 0.000 0.263 323 M C 1.917 178.241 176.300 0.039 0.000 1.063 323 M CA 1.304 56.632 55.300 0.047 0.000 1.090 323 M CB -0.391 32.242 32.600 0.054 0.000 1.392 323 M HN 0.318 nan 8.290 nan 0.000 0.422 324 L N -0.671 120.577 121.223 0.041 0.000 2.313 324 L HA 0.037 4.378 4.340 0.002 0.000 0.214 324 L C 1.232 178.121 176.870 0.032 0.000 1.119 324 L CA 0.512 55.375 54.840 0.039 0.000 0.809 324 L CB -0.608 41.477 42.059 0.043 0.000 0.933 324 L HN 0.600 nan 8.230 nan 0.000 0.449 325 G N 1.291 110.108 108.800 0.029 0.000 2.204 325 G HA2 -0.257 3.705 3.960 0.002 0.000 0.244 325 G HA3 -0.257 3.705 3.960 0.002 0.000 0.244 325 G C -0.523 174.390 174.900 0.023 0.000 1.062 325 G CA 0.035 45.148 45.100 0.022 0.000 0.798 325 G HN 0.163 nan 8.290 nan 0.000 0.496 326 L N 0.506 121.748 121.223 0.033 0.000 2.325 326 L HA 0.684 5.026 4.340 0.002 0.000 0.281 326 L C -0.204 176.700 176.870 0.057 0.000 1.004 326 L CA -1.327 53.540 54.840 0.045 0.000 0.823 326 L CB 1.093 43.188 42.059 0.061 0.000 1.236 326 L HN 0.137 nan 8.230 nan 0.000 0.415 327 N N 5.595 124.328 118.700 0.056 0.000 2.513 327 N HA 0.492 5.234 4.740 0.002 0.000 0.274 327 N C -0.825 174.746 175.510 0.101 0.000 1.189 327 N CA -0.216 52.871 53.050 0.063 0.000 0.975 327 N CB 1.527 40.046 38.487 0.053 0.000 1.157 327 N HN 0.441 nan 8.380 nan 0.000 0.465 328 I N 1.010 121.629 120.570 0.082 0.000 2.647 328 I HA 0.342 4.513 4.170 0.002 0.000 0.295 328 I C -0.503 175.650 176.117 0.059 0.000 1.078 328 I CA -0.783 60.558 61.300 0.069 0.000 1.048 328 I CB 1.791 39.803 38.000 0.020 0.000 1.239 328 I HN 0.032 nan 8.210 nan 0.000 0.421 329 V N 3.917 123.864 119.914 0.055 0.000 2.444 329 V HA 0.371 4.492 4.120 0.002 0.000 0.294 329 V C -0.640 175.421 176.094 -0.056 0.000 1.022 329 V CA -0.469 61.842 62.300 0.017 0.000 0.850 329 V CB 2.142 33.984 31.823 0.032 0.000 0.992 329 V HN 0.702 nan 8.190 nan 0.000 0.426 330 D N 7.145 127.510 120.400 -0.059 0.000 2.464 330 D HA 0.393 5.034 4.640 0.002 0.000 0.243 330 D C -1.832 174.438 176.300 -0.049 0.000 1.104 330 D CA -2.021 51.937 54.000 -0.071 0.000 0.883 330 D CB 2.356 43.119 40.800 -0.061 0.000 1.050 330 D HN 0.279 nan 8.370 nan 0.000 0.524 331 P HA 0.239 nan 4.420 nan 0.000 0.257 331 P C 0.416 177.717 177.300 0.001 0.000 1.281 331 P CA 0.113 63.162 63.100 -0.084 0.000 0.826 331 P CB 0.246 31.883 31.700 -0.105 0.000 1.237 332 G N 0.416 109.238 108.800 0.036 0.000 2.719 332 G HA2 -0.235 3.726 3.960 0.002 0.000 0.686 332 G HA3 -0.235 3.726 3.960 0.002 0.000 0.686 332 G C 0.145 175.129 174.900 0.139 0.000 1.201 332 G CA -0.093 45.076 45.100 0.115 0.000 0.768 332 G HN 0.320 nan 8.290 nan 0.000 0.629 333 H N 0.802 119.925 119.070 0.088 0.000 2.456 333 H HA -0.037 4.521 4.556 0.002 0.000 0.296 333 H C 2.406 177.809 175.328 0.125 0.000 1.079 333 H CA 1.723 57.833 56.048 0.104 0.000 1.322 333 H CB 0.172 30.009 29.762 0.125 0.000 1.388 333 H HN 0.501 nan 8.280 nan 0.000 0.538 334 N N 0.386 119.268 118.700 0.304 0.000 2.443 334 N HA -0.139 4.603 4.740 0.002 0.000 0.184 334 N C 1.779 177.359 175.510 0.117 0.000 1.037 334 N CA 0.618 53.784 53.050 0.193 0.000 0.896 334 N CB -0.016 38.524 38.487 0.089 0.000 0.959 334 N HN 0.278 nan 8.380 nan 0.000 0.442 335 V N 1.416 121.387 119.914 0.094 0.000 2.982 335 V HA -0.152 3.969 4.120 0.002 0.000 0.265 335 V C 1.464 177.568 176.094 0.017 0.000 1.122 335 V CA 1.471 63.792 62.300 0.036 0.000 1.143 335 V CB -0.432 31.392 31.823 0.002 0.000 0.726 335 V HN 0.311 nan 8.190 nan 0.000 0.507 336 E N -0.057 120.167 120.200 0.040 0.000 2.516 336 E HA -0.178 4.173 4.350 0.002 0.000 0.199 336 E C 1.942 178.528 176.600 -0.023 0.000 1.069 336 E CA 0.509 56.908 56.400 -0.001 0.000 0.876 336 E CB -0.034 29.694 29.700 0.047 0.000 0.843 336 E HN 0.780 nan 8.360 nan 0.000 0.530 337 K N 0.693 121.097 120.400 0.007 0.000 2.286 337 K HA -0.169 4.153 4.320 0.002 0.000 0.203 337 K C 2.060 178.651 176.600 -0.014 0.000 1.045 337 K CA 1.577 57.863 56.287 -0.001 0.000 0.935 337 K CB -0.785 31.724 32.500 0.014 0.000 0.737 337 K HN 0.125 nan 8.250 nan 0.000 0.460 338 V N -0.099 119.802 119.914 -0.021 0.000 2.453 338 V HA -0.278 3.844 4.120 0.002 0.000 0.252 338 V C 2.451 178.526 176.094 -0.032 0.000 1.068 338 V CA 1.895 64.183 62.300 -0.021 0.000 1.070 338 V CB -0.933 30.876 31.823 -0.023 0.000 0.664 338 V HN 0.484 nan 8.190 nan 0.000 0.461 339 M N 0.810 120.367 119.600 -0.072 0.000 2.346 339 M HA -0.177 4.304 4.480 0.002 0.000 0.263 339 M C 1.879 178.152 176.300 -0.044 0.000 1.064 339 M CA 1.958 57.200 55.300 -0.097 0.000 1.083 339 M CB -0.912 31.541 32.600 -0.244 0.000 1.399 339 M HN 0.509 nan 8.290 nan 0.000 0.435 340 K N 0.272 120.659 120.400 -0.021 0.000 1.984 340 K HA -0.115 4.206 4.320 0.002 0.000 0.209 340 K C 2.063 178.679 176.600 0.026 0.000 1.046 340 K CA 1.780 58.072 56.287 0.009 0.000 0.934 340 K CB -0.273 32.237 32.500 0.016 0.000 0.717 340 K HN 0.538 nan 8.250 nan 0.000 0.438 341 Q N -0.043 119.771 119.800 0.024 0.000 2.297 341 Q HA -0.052 4.290 4.340 0.002 0.000 0.204 341 Q C 2.122 178.142 176.000 0.033 0.000 0.962 341 Q CA 0.960 56.780 55.803 0.030 0.000 0.879 341 Q CB -0.010 28.743 28.738 0.025 0.000 0.947 341 Q HN 0.438 nan 8.270 nan 0.000 0.462 342 G N 0.746 109.563 108.800 0.028 0.000 2.453 342 G HA2 -0.222 3.740 3.960 0.002 0.000 0.215 342 G HA3 -0.222 3.740 3.960 0.002 0.000 0.215 342 G C 1.490 176.434 174.900 0.073 0.000 1.201 342 G CA 0.746 45.870 45.100 0.040 0.000 0.784 342 G HN 0.208 nan 8.290 nan 0.000 0.545 343 V N 0.863 120.827 119.914 0.084 0.000 2.407 343 V HA -0.205 3.917 4.120 0.002 0.000 0.248 343 V C 2.803 178.978 176.094 0.135 0.000 1.055 343 V CA 2.113 64.501 62.300 0.146 0.000 1.049 343 V CB -0.281 31.623 31.823 0.134 0.000 0.662 343 V HN 0.475 nan 8.190 nan 0.000 0.455 344 Q N 0.315 120.168 119.800 0.088 0.000 2.061 344 Q HA -0.281 4.061 4.340 0.002 0.000 0.204 344 Q C 2.459 178.493 176.000 0.056 0.000 0.984 344 Q CA 1.886 57.730 55.803 0.069 0.000 0.846 344 Q CB -0.216 28.552 28.738 0.050 0.000 0.902 344 Q HN 0.465 nan 8.270 nan 0.000 0.421 345 K N 0.619 121.049 120.400 0.050 0.000 2.002 345 K HA -0.190 4.131 4.320 0.002 0.000 0.209 345 K C 2.019 178.643 176.600 0.040 0.000 1.048 345 K CA 1.914 58.222 56.287 0.036 0.000 0.930 345 K CB -0.213 32.305 32.500 0.031 0.000 0.714 345 K HN 0.364 nan 8.250 nan 0.000 0.438 346 Q N 0.179 120.016 119.800 0.060 0.000 2.124 346 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 346 Q C 2.058 178.097 176.000 0.066 0.000 0.977 346 Q CA 1.296 57.133 55.803 0.057 0.000 0.850 346 Q CB -0.108 28.681 28.738 0.084 0.000 0.901 346 Q HN 0.157 nan 8.270 nan 0.000 0.429 347 L N 0.348 121.635 121.223 0.107 0.000 2.179 347 L HA -0.121 4.220 4.340 0.002 0.000 0.208 347 L C 2.205 179.106 176.870 0.052 0.000 1.096 347 L CA 1.660 56.567 54.840 0.112 0.000 0.779 347 L CB -0.314 41.854 42.059 0.182 0.000 0.922 347 L HN 0.091 nan 8.230 nan 0.000 0.443 348 Q N -0.046 119.774 119.800 0.033 0.000 2.124 348 Q HA -0.197 4.144 4.340 0.002 0.000 0.202 348 Q C 2.050 178.049 176.000 -0.003 0.000 0.977 348 Q CA 1.881 57.686 55.803 0.003 0.000 0.850 348 Q CB -0.081 28.656 28.738 -0.002 0.000 0.901 348 Q HN 0.611 nan 8.270 nan 0.000 0.429 349 E N -0.430 119.773 120.200 0.005 0.000 2.110 349 E HA -0.170 4.181 4.350 0.002 0.000 0.193 349 E C 1.833 178.429 176.600 -0.007 0.000 0.988 349 E CA 0.849 57.248 56.400 -0.002 0.000 0.804 349 E CB 0.079 29.777 29.700 -0.002 0.000 0.745 349 E HN 0.211 nan 8.360 nan 0.000 0.458 350 K N 0.661 121.061 120.400 -0.000 0.000 2.031 350 K HA -0.060 4.261 4.320 0.002 0.000 0.205 350 K C 2.234 178.829 176.600 -0.008 0.000 1.049 350 K CA 0.498 56.783 56.287 -0.004 0.000 0.939 350 K CB -0.719 31.785 32.500 0.007 0.000 0.717 350 K HN 0.054 nan 8.250 nan 0.000 0.438 351 V N 2.341 122.250 119.914 -0.010 0.000 2.427 351 V HA -0.213 3.908 4.120 0.002 0.000 0.248 351 V C 1.351 177.421 176.094 -0.040 0.000 1.051 351 V CA 1.931 64.215 62.300 -0.027 0.000 1.048 351 V CB -0.210 31.590 31.823 -0.038 0.000 0.666 351 V HN 0.211 nan 8.190 nan 0.000 0.456 352 D N 0.401 120.778 120.400 -0.037 0.000 2.144 352 D HA -0.058 4.584 4.640 0.002 0.000 0.200 352 D C 2.181 178.464 176.300 -0.027 0.000 0.978 352 D CA 1.509 55.487 54.000 -0.037 0.000 0.833 352 D CB -0.356 40.427 40.800 -0.029 0.000 0.961 352 D HN 0.515 nan 8.370 nan 0.000 0.470 353 A N 0.867 123.674 122.820 -0.021 0.000 1.972 353 A HA -0.138 4.184 4.320 0.002 0.000 0.219 353 A C 1.813 179.386 177.584 -0.017 0.000 1.169 353 A CA 1.169 53.196 52.037 -0.017 0.000 0.635 353 A CB -0.135 18.856 19.000 -0.015 0.000 0.810 353 A HN -0.010 nan 8.150 nan 0.000 0.446 354 K N -0.301 120.087 120.400 -0.019 0.000 2.458 354 K HA 0.046 4.367 4.320 0.002 0.000 0.194 354 K C -0.261 176.325 176.600 -0.023 0.000 1.024 354 K CA 0.038 56.314 56.287 -0.018 0.000 1.108 354 K CB 0.252 32.742 32.500 -0.016 0.000 0.846 354 K HN 0.335 nan 8.250 nan 0.000 0.518 355 K N 0.505 120.888 120.400 -0.028 0.000 3.096 355 K HA -0.177 4.144 4.320 0.002 0.000 0.266 355 K C -0.322 176.253 176.600 -0.043 0.000 1.043 355 K CA 0.580 56.848 56.287 -0.032 0.000 0.758 355 K CB -2.436 30.050 32.500 -0.023 0.000 1.260 355 K HN 0.261 nan 8.250 nan 0.000 0.481 356 L N 0.607 121.797 121.223 -0.055 0.000 2.307 356 L HA 0.289 4.631 4.340 0.002 0.000 0.282 356 L C 1.164 177.965 176.870 -0.115 0.000 1.051 356 L CA -0.638 54.159 54.840 -0.071 0.000 0.804 356 L CB 1.038 43.060 42.059 -0.063 0.000 1.197 356 L HN 0.019 nan 8.230 nan 0.000 0.431 357 N N 3.111 121.734 118.700 -0.128 0.000 3.188 357 N HA 0.241 4.982 4.740 0.002 0.000 0.279 357 N C -1.334 173.998 175.510 -0.297 0.000 1.213 357 N CA -0.014 52.919 53.050 -0.195 0.000 1.138 357 N CB 0.254 38.669 38.487 -0.121 0.000 1.417 357 N HN 0.282 nan 8.380 nan 0.000 0.526 358 V N 2.145 121.832 119.914 -0.378 0.000 2.876 358 V HA 0.393 4.514 4.120 0.002 0.000 0.312 358 V C -0.469 175.313 176.094 -0.519 0.000 1.085 358 V CA -0.976 61.093 62.300 -0.385 0.000 0.945 358 V CB 2.204 33.915 31.823 -0.187 0.000 1.017 358 V HN 0.365 nan 8.190 nan 0.000 0.428 359 H N 3.947 122.939 119.070 -0.130 0.000 2.481 359 H HA 0.535 5.092 4.556 0.003 0.000 0.333 359 H C -1.001 174.261 175.328 -0.110 0.000 1.066 359 H CA -0.615 55.361 56.048 -0.122 0.000 1.209 359 H CB 2.155 31.884 29.762 -0.055 0.000 1.445 359 H HN 0.350 nan 8.280 nan 0.000 0.488 360 I N 4.442 124.968 120.570 -0.074 0.000 2.336 360 I HA 0.181 4.353 4.170 0.002 0.000 0.292 360 I C 0.581 176.618 176.117 -0.134 0.000 0.991 360 I CA -0.343 60.944 61.300 -0.023 0.000 1.227 360 I CB 0.622 38.627 38.000 0.009 0.000 1.366 360 I HN 0.487 nan 8.210 nan 0.000 0.466 361 H N 4.172 123.296 119.070 0.090 0.000 2.569 361 H HA 0.665 5.222 4.556 0.002 0.000 0.357 361 H C -0.459 174.895 175.328 0.044 0.000 1.153 361 H CA -0.857 55.230 56.048 0.066 0.000 1.193 361 H CB 2.525 32.322 29.762 0.057 0.000 1.602 361 H HN 0.688 nan 8.280 nan 0.000 0.523 362 A N 2.335 125.244 122.820 0.148 0.000 2.276 362 A HA 0.248 4.569 4.320 0.002 0.000 0.316 362 A C 0.481 178.115 177.584 0.083 0.000 1.229 362 A CA -0.540 51.552 52.037 0.092 0.000 0.851 362 A CB 0.778 19.816 19.000 0.063 0.000 1.165 362 A HN 0.637 nan 8.150 nan 0.000 0.513 363 S N 1.306 117.042 115.700 0.061 0.000 2.563 363 S HA 0.006 4.478 4.470 0.002 0.000 0.294 363 S C 0.887 175.513 174.600 0.043 0.000 1.279 363 S CA -0.014 58.212 58.200 0.042 0.000 1.069 363 S CB 0.271 63.488 63.200 0.029 0.000 0.828 363 S HN 0.650 nan 8.310 nan 0.000 0.497 364 Q N 3.081 122.905 119.800 0.040 0.000 2.392 364 Q HA 0.220 4.561 4.340 0.002 0.000 0.203 364 Q C 0.035 176.069 176.000 0.056 0.000 0.917 364 Q CA 0.251 56.081 55.803 0.045 0.000 0.939 364 Q CB -0.047 28.712 28.738 0.035 0.000 1.063 364 Q HN 0.662 nan 8.270 nan 0.000 0.516 365 L N 1.331 122.583 121.223 0.049 0.000 2.380 365 L HA 0.168 4.509 4.340 0.002 0.000 0.273 365 L C 0.731 177.654 176.870 0.089 0.000 1.138 365 L CA -0.259 54.618 54.840 0.063 0.000 0.832 365 L CB 0.317 42.398 42.059 0.036 0.000 1.124 365 L HN 0.090 nan 8.230 nan 0.000 0.454 366 H N 2.867 121.947 119.070 0.017 0.000 2.800 366 H HA 0.077 4.634 4.556 0.002 0.000 0.291 366 H C 0.193 175.536 175.328 0.025 0.000 1.076 366 H CA 0.092 56.155 56.048 0.024 0.000 1.452 366 H CB 1.151 30.928 29.762 0.024 0.000 1.461 366 H HN 0.750 nan 8.280 nan 0.000 0.488 367 T N 0.815 115.207 114.554 -0.270 0.000 3.215 367 T HA 0.006 4.358 4.350 0.002 0.000 0.271 367 T C 0.192 174.769 174.700 -0.205 0.000 1.012 367 T CA -0.790 61.214 62.100 -0.160 0.000 0.899 367 T CB 0.007 68.833 68.868 -0.070 0.000 1.089 367 T HN 0.388 nan 8.240 nan 0.000 0.552 368 D N 2.789 122.960 120.400 -0.381 0.000 2.343 368 D HA 0.268 4.909 4.640 0.002 0.000 0.255 368 D C -1.395 174.878 176.300 -0.045 0.000 1.187 368 D CA -2.121 51.797 54.000 -0.136 0.000 0.875 368 D CB 1.914 42.699 40.800 -0.026 0.000 1.136 368 D HN 0.070 nan 8.370 nan 0.000 0.469 369 P HA 0.059 nan 4.420 nan 0.000 0.225 369 P C -0.124 177.016 177.300 -0.267 0.000 1.156 369 P CA 0.411 63.345 63.100 -0.277 0.000 0.787 369 P CB 0.087 31.482 31.700 -0.508 0.000 0.802 370 F N 0.016 120.001 119.950 0.058 0.000 2.396 370 F HA 0.337 4.865 4.527 0.002 0.000 0.343 370 F C 0.902 176.787 175.800 0.141 0.000 1.104 370 F CA -0.652 57.385 58.000 0.063 0.000 1.161 370 F CB 0.753 39.789 39.000 0.060 0.000 1.146 370 F HN -0.313 nan 8.300 nan 0.000 0.522 371 I N 3.656 124.401 120.570 0.292 0.000 2.436 371 I HA 0.242 4.414 4.170 0.002 0.000 0.289 371 I C -0.933 175.325 176.117 0.235 0.000 1.010 371 I CA -0.708 60.746 61.300 0.257 0.000 1.098 371 I CB 1.525 39.614 38.000 0.149 0.000 1.266 371 I HN 0.377 nan 8.210 nan 0.000 0.434 372 F N 6.531 126.530 119.950 0.083 0.000 2.438 372 F HA 0.350 4.878 4.527 0.002 0.000 0.356 372 F C 0.547 176.367 175.800 0.033 0.000 1.099 372 F CA -0.182 57.846 58.000 0.047 0.000 1.185 372 F CB 1.155 40.169 39.000 0.022 0.000 1.115 372 F HN 0.149 nan 8.300 nan 0.000 0.526 373 V N 0.000 119.982 119.914 0.114 0.000 2.409 373 V HA 0.000 4.121 4.120 0.002 0.000 0.244 373 V CA 0.000 62.350 62.300 0.084 0.000 1.235 373 V CB 0.000 31.849 31.823 0.043 0.000 1.184 373 V HN 0.000 nan 8.190 nan 0.000 0.556