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 2ioy_1_B DATA FIRST_RESID 2 DATA SEQUENCE KTIGLVISTL NNPFFVTLKN GAEEKAKELG YKIIVEDSQN DSSKELSNVE DATA SEQUENCE DLIQQKVDVL LINPVDSDAV VTAIKEANSK NIPVITIDRS ANGGDVVCHI DATA SEQUENCE ASDNVKGGEM AAEFIAKALK GKGNVVELEG IPGASAARDR GKGFDEAIAK DATA SEQUENCE YPDIKIVAKQ AADFDRSKGL SVMENILQAQ PKIDAVFAQN DEMALGAIKA DATA SEQUENCE IEAANRQGII VVGFDGTEDA LKAIKEGKMA ATIAQQPALM GSLGVEMADK DATA SEQUENCE YLKGEKIPNF IPAELKLITK ENVQ 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.665 176.600 0.109 0.000 0.988 2 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 2 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 3 T N 1.469 116.131 114.554 0.182 0.000 2.881 3 T HA 0.543 4.894 4.350 0.002 0.000 0.290 3 T C -0.579 174.211 174.700 0.150 0.000 1.000 3 T CA -0.588 61.609 62.100 0.163 0.000 0.978 3 T CB 0.948 69.865 68.868 0.083 0.000 0.997 3 T HN 0.316 nan 8.240 nan 0.000 0.443 4 I N 2.004 122.641 120.570 0.111 0.000 2.412 4 I HA 0.570 4.741 4.170 0.002 0.000 0.296 4 I C 0.845 176.971 176.117 0.015 0.000 0.987 4 I CA -0.669 60.646 61.300 0.025 0.000 1.180 4 I CB 1.592 39.557 38.000 -0.057 0.000 1.340 4 I HN 0.723 nan 8.210 nan 0.000 0.455 5 G N 6.286 115.087 108.800 0.002 0.000 2.335 5 G HA2 0.561 4.522 3.960 0.002 0.000 0.314 5 G HA3 0.561 4.522 3.960 0.002 0.000 0.314 5 G C -1.304 173.588 174.900 -0.014 0.000 1.129 5 G CA -0.307 44.791 45.100 -0.002 0.000 0.912 5 G HN 0.373 nan 8.290 nan 0.000 0.443 6 L N 3.947 125.162 121.223 -0.014 0.000 2.319 6 L HA 0.651 4.993 4.340 0.002 0.000 0.281 6 L C -0.772 176.086 176.870 -0.021 0.000 1.005 6 L CA -0.829 54.000 54.840 -0.018 0.000 0.828 6 L CB 1.908 43.957 42.059 -0.017 0.000 1.227 6 L HN 0.239 nan 8.230 nan 0.000 0.415 7 V N 7.013 126.912 119.914 -0.026 0.000 2.357 7 V HA 0.516 4.637 4.120 0.002 0.000 0.284 7 V C -0.189 175.868 176.094 -0.061 0.000 1.018 7 V CA -0.407 61.870 62.300 -0.038 0.000 0.841 7 V CB 1.494 33.298 31.823 -0.032 0.000 0.991 7 V HN 0.730 nan 8.190 nan 0.000 0.437 8 I N 3.593 124.108 120.570 -0.092 0.000 2.509 8 I HA 0.338 4.509 4.170 0.002 0.000 0.293 8 I C 1.509 177.471 176.117 -0.259 0.000 1.020 8 I CA -0.037 61.157 61.300 -0.177 0.000 1.088 8 I CB 2.619 40.544 38.000 -0.124 0.000 1.267 8 I HN 0.736 nan 8.210 nan 0.000 0.430 9 S N 3.564 118.997 115.700 -0.445 0.000 2.359 9 S HA -0.119 4.352 4.470 0.002 0.000 0.223 9 S C 0.841 175.282 174.600 -0.263 0.000 1.039 9 S CA 1.412 59.395 58.200 -0.361 0.000 1.042 9 S CB -0.299 62.636 63.200 -0.443 0.000 0.915 9 S HN 0.738 nan 8.310 nan 0.000 0.439 10 T N -0.821 113.530 114.554 -0.337 0.000 3.012 10 T HA 0.526 4.877 4.350 0.002 0.000 0.330 10 T C -0.356 174.342 174.700 -0.003 0.000 1.321 10 T CA -0.737 61.303 62.100 -0.101 0.000 1.067 10 T CB 1.256 70.123 68.868 -0.002 0.000 1.235 10 T HN 0.204 nan 8.240 nan 0.000 0.479 11 L N 3.643 124.886 121.223 0.034 0.000 2.611 11 L HA 0.278 4.619 4.340 0.002 0.000 0.229 11 L C 2.044 178.969 176.870 0.092 0.000 1.137 11 L CA 0.019 54.908 54.840 0.082 0.000 0.901 11 L CB -0.203 41.883 42.059 0.045 0.000 1.098 11 L HN 0.581 nan 8.230 nan 0.000 0.456 12 N N 0.559 119.314 118.700 0.091 0.000 2.396 12 N HA -0.127 4.614 4.740 0.002 0.000 0.180 12 N C 0.721 176.295 175.510 0.107 0.000 1.028 12 N CA 0.463 53.563 53.050 0.083 0.000 0.893 12 N CB 0.123 38.651 38.487 0.070 0.000 0.967 12 N HN 0.145 nan 8.380 nan 0.000 0.440 13 N N 0.014 118.816 118.700 0.170 0.000 2.422 13 N HA 0.213 4.954 4.740 0.002 0.000 0.266 13 N C -2.087 173.514 175.510 0.152 0.000 1.007 13 N CA -2.110 51.046 53.050 0.176 0.000 0.941 13 N CB 1.575 40.233 38.487 0.286 0.000 1.115 13 N HN -0.050 nan 8.380 nan 0.000 0.492 14 P HA -0.099 nan 4.420 nan 0.000 0.219 14 P C 1.182 178.500 177.300 0.030 0.000 1.146 14 P CA 0.853 63.985 63.100 0.053 0.000 0.808 14 P CB -0.014 31.706 31.700 0.033 0.000 0.779 15 F N -0.493 119.364 119.950 -0.155 0.000 2.095 15 F HA -0.216 4.312 4.527 0.002 0.000 0.298 15 F C 1.809 177.437 175.800 -0.287 0.000 1.104 15 F CA 1.658 59.480 58.000 -0.297 0.000 1.232 15 F CB -0.716 37.957 39.000 -0.545 0.000 0.987 15 F HN -0.215 nan 8.300 nan 0.000 0.475 16 F N -0.353 119.651 119.950 0.091 0.000 2.367 16 F HA -0.062 4.466 4.527 0.002 0.000 0.298 16 F C 2.272 178.025 175.800 -0.078 0.000 1.094 16 F CA 0.861 58.855 58.000 -0.011 0.000 1.409 16 F CB -1.174 37.886 39.000 0.100 0.000 1.064 16 F HN -0.197 nan 8.300 nan 0.000 0.528 17 V N -0.416 119.558 119.914 0.100 0.000 2.287 17 V HA -0.312 3.809 4.120 0.002 0.000 0.248 17 V C 2.270 178.337 176.094 -0.045 0.000 1.053 17 V CA 2.475 64.792 62.300 0.028 0.000 1.027 17 V CB -1.150 30.688 31.823 0.025 0.000 0.646 17 V HN 0.347 nan 8.190 nan 0.000 0.447 18 T N 0.221 114.703 114.554 -0.119 0.000 2.746 18 T HA -0.176 4.175 4.350 0.002 0.000 0.267 18 T C 1.904 176.484 174.700 -0.201 0.000 1.039 18 T CA 1.760 63.759 62.100 -0.169 0.000 1.142 18 T CB -0.310 68.423 68.868 -0.226 0.000 0.866 18 T HN 0.382 nan 8.240 nan 0.000 0.444 19 L N 0.956 122.009 121.223 -0.283 0.000 2.046 19 L HA -0.114 4.227 4.340 0.002 0.000 0.208 19 L C 2.641 179.459 176.870 -0.086 0.000 1.077 19 L CA 1.683 56.389 54.840 -0.223 0.000 0.747 19 L CB -0.333 41.583 42.059 -0.238 0.000 0.896 19 L HN 0.169 nan 8.230 nan 0.000 0.432 20 K N -0.140 120.238 120.400 -0.036 0.000 2.032 20 K HA -0.242 4.080 4.320 0.002 0.000 0.209 20 K C 1.812 178.393 176.600 -0.031 0.000 1.048 20 K CA 2.021 58.299 56.287 -0.015 0.000 0.927 20 K CB -0.150 32.355 32.500 0.007 0.000 0.712 20 K HN 0.402 nan 8.250 nan 0.000 0.441 21 N N 0.268 118.943 118.700 -0.042 0.000 2.166 21 N HA -0.114 4.627 4.740 0.002 0.000 0.186 21 N C 1.832 177.315 175.510 -0.045 0.000 1.019 21 N CA 1.375 54.401 53.050 -0.039 0.000 0.856 21 N CB -0.680 37.782 38.487 -0.042 0.000 0.993 21 N HN 0.433 nan 8.380 nan 0.000 0.426 22 G N 0.609 109.370 108.800 -0.064 0.000 2.418 22 G HA2 -0.159 3.802 3.960 0.002 0.000 0.217 22 G HA3 -0.159 3.802 3.960 0.002 0.000 0.217 22 G C 1.677 176.547 174.900 -0.050 0.000 1.158 22 G CA 1.145 46.207 45.100 -0.062 0.000 0.771 22 G HN 0.443 nan 8.290 nan 0.000 0.545 23 A N 0.909 123.699 122.820 -0.049 0.000 1.877 23 A HA -0.040 4.281 4.320 0.002 0.000 0.216 23 A C 2.168 179.734 177.584 -0.030 0.000 1.186 23 A CA 1.967 53.978 52.037 -0.043 0.000 0.620 23 A CB -0.435 18.542 19.000 -0.039 0.000 0.822 23 A HN 0.455 nan 8.150 nan 0.000 0.443 24 E N -0.391 119.797 120.200 -0.021 0.000 2.051 24 E HA -0.211 4.140 4.350 0.002 0.000 0.192 24 E C 2.041 178.640 176.600 -0.002 0.000 0.991 24 E CA 1.418 57.814 56.400 -0.007 0.000 0.799 24 E CB -0.199 29.497 29.700 -0.006 0.000 0.748 24 E HN 0.746 nan 8.360 nan 0.000 0.449 25 E N 0.668 120.861 120.200 -0.011 0.000 2.077 25 E HA -0.216 4.135 4.350 0.002 0.000 0.193 25 E C 2.003 178.603 176.600 -0.000 0.000 0.989 25 E CA 1.051 57.447 56.400 -0.007 0.000 0.800 25 E CB 0.037 29.727 29.700 -0.016 0.000 0.746 25 E HN -0.082 nan 8.360 nan 0.000 0.452 26 K N 0.789 121.184 120.400 -0.009 0.000 2.103 26 K HA -0.012 4.309 4.320 0.002 0.000 0.204 26 K C 1.773 178.385 176.600 0.020 0.000 1.052 26 K CA 1.153 57.437 56.287 -0.004 0.000 0.945 26 K CB -0.304 32.180 32.500 -0.027 0.000 0.722 26 K HN 0.114 nan 8.250 nan 0.000 0.443 27 A N 0.977 123.808 122.820 0.018 0.000 1.858 27 A HA -0.214 4.108 4.320 0.002 0.000 0.216 27 A C 2.126 179.779 177.584 0.116 0.000 1.190 27 A CA 1.984 54.063 52.037 0.071 0.000 0.617 27 A CB -0.620 18.410 19.000 0.049 0.000 0.827 27 A HN 0.371 nan 8.150 nan 0.000 0.443 28 K N -0.363 120.075 120.400 0.065 0.000 2.020 28 K HA -0.262 4.059 4.320 0.002 0.000 0.212 28 K C 2.141 178.772 176.600 0.052 0.000 1.050 28 K CA 1.991 58.308 56.287 0.051 0.000 0.929 28 K CB -0.231 32.286 32.500 0.027 0.000 0.714 28 K HN 0.644 nan 8.250 nan 0.000 0.443 29 E N 0.296 120.524 120.200 0.047 0.000 2.118 29 E HA -0.188 4.163 4.350 0.002 0.000 0.195 29 E C 1.668 178.306 176.600 0.064 0.000 0.992 29 E CA 1.117 57.542 56.400 0.042 0.000 0.804 29 E CB 0.045 29.762 29.700 0.029 0.000 0.741 29 E HN 0.373 nan 8.360 nan 0.000 0.458 30 L N -0.871 120.421 121.223 0.116 0.000 2.607 30 L HA 0.233 4.574 4.340 0.002 0.000 0.228 30 L C 1.224 178.184 176.870 0.149 0.000 1.123 30 L CA 0.376 55.322 54.840 0.176 0.000 0.890 30 L CB 0.523 42.755 42.059 0.289 0.000 1.103 30 L HN 0.407 nan 8.230 nan 0.000 0.468 31 G N -0.650 108.209 108.800 0.097 0.000 2.132 31 G HA2 -0.302 3.659 3.960 0.002 0.000 0.228 31 G HA3 -0.302 3.659 3.960 0.002 0.000 0.228 31 G C -0.205 174.634 174.900 -0.102 0.000 1.000 31 G CA -0.404 44.682 45.100 -0.024 0.000 0.693 31 G HN 0.267 nan 8.290 nan 0.000 0.515 32 Y N 0.622 120.924 120.300 0.003 0.000 2.361 32 Y HA 0.549 5.101 4.550 0.002 0.000 0.332 32 Y C 1.134 177.036 175.900 0.003 0.000 1.101 32 Y CA -0.690 57.413 58.100 0.005 0.000 1.137 32 Y CB 1.083 39.547 38.460 0.007 0.000 1.207 32 Y HN 0.028 nan 8.280 nan 0.000 0.463 33 K N 3.265 123.754 120.400 0.149 0.000 2.202 33 K HA 0.473 4.794 4.320 0.002 0.000 0.264 33 K C -1.031 175.636 176.600 0.111 0.000 1.010 33 K CA -0.364 55.981 56.287 0.098 0.000 0.940 33 K CB 1.181 33.716 32.500 0.060 0.000 0.983 33 K HN 0.578 nan 8.250 nan 0.000 0.475 34 I N 2.790 123.399 120.570 0.065 0.000 2.534 34 I HA 0.330 4.501 4.170 0.002 0.000 0.288 34 I C -1.484 174.648 176.117 0.026 0.000 1.077 34 I CA -0.754 60.571 61.300 0.042 0.000 1.051 34 I CB 1.190 39.206 38.000 0.027 0.000 1.234 34 I HN 0.520 nan 8.210 nan 0.000 0.425 35 I N 7.941 128.522 120.570 0.019 0.000 2.382 35 I HA 0.368 4.539 4.170 0.002 0.000 0.286 35 I C -0.756 175.363 176.117 0.004 0.000 1.002 35 I CA -0.834 60.473 61.300 0.012 0.000 1.135 35 I CB 1.723 39.730 38.000 0.013 0.000 1.288 35 I HN 0.175 nan 8.210 nan 0.000 0.448 36 V N 6.451 126.366 119.914 0.001 0.000 2.394 36 V HA 0.354 4.475 4.120 0.002 0.000 0.282 36 V C -0.014 176.076 176.094 -0.007 0.000 1.031 36 V CA -0.578 61.719 62.300 -0.004 0.000 0.881 36 V CB 1.385 33.206 31.823 -0.003 0.000 0.982 36 V HN 0.664 nan 8.190 nan 0.000 0.451 37 E N 2.637 122.829 120.200 -0.013 0.000 2.210 37 E HA 0.318 4.669 4.350 0.002 0.000 0.266 37 E C -1.318 175.265 176.600 -0.028 0.000 0.883 37 E CA -0.805 55.586 56.400 -0.016 0.000 0.761 37 E CB 2.567 32.258 29.700 -0.015 0.000 1.156 37 E HN 0.576 nan 8.360 nan 0.000 0.412 38 D N 1.336 121.721 120.400 -0.025 0.000 2.316 38 D HA 0.092 4.733 4.640 0.002 0.000 0.245 38 D C 0.242 176.519 176.300 -0.039 0.000 1.171 38 D CA -0.061 53.917 54.000 -0.036 0.000 0.856 38 D CB 1.173 41.961 40.800 -0.020 0.000 1.090 38 D HN 0.182 nan 8.370 nan 0.000 0.476 39 S N 2.644 118.310 115.700 -0.058 0.000 2.561 39 S HA -0.086 4.385 4.470 0.002 0.000 0.225 39 S C 0.660 175.236 174.600 -0.039 0.000 0.977 39 S CA 0.084 58.255 58.200 -0.049 0.000 0.926 39 S CB -0.144 63.018 63.200 -0.062 0.000 0.769 39 S HN 0.679 nan 8.310 nan 0.000 0.533 40 Q N 0.669 120.447 119.800 -0.037 0.000 2.494 40 Q HA -0.203 4.138 4.340 0.002 0.000 0.272 40 Q C -0.499 175.492 176.000 -0.015 0.000 1.145 40 Q CA 0.316 56.108 55.803 -0.019 0.000 0.943 40 Q CB -1.854 26.878 28.738 -0.011 0.000 1.338 40 Q HN 0.392 nan 8.270 nan 0.000 0.492 41 N N 0.094 118.778 118.700 -0.027 0.000 2.708 41 N HA -0.173 4.568 4.740 0.002 0.000 0.249 41 N C -1.081 174.422 175.510 -0.011 0.000 1.097 41 N CA 1.823 54.865 53.050 -0.014 0.000 0.710 41 N CB -0.459 38.037 38.487 0.014 0.000 1.032 41 N HN 0.622 nan 8.380 nan 0.000 0.551 42 D N -0.920 119.469 120.400 -0.018 0.000 2.593 42 D HA 0.353 4.994 4.640 0.002 0.000 0.251 42 D C 0.434 176.723 176.300 -0.018 0.000 1.140 42 D CA -0.371 53.620 54.000 -0.014 0.000 0.855 42 D CB 1.044 41.836 40.800 -0.012 0.000 1.267 42 D HN -0.080 nan 8.370 nan 0.000 0.532 43 S N 1.396 117.087 115.700 -0.015 0.000 2.423 43 S HA -0.092 4.380 4.470 0.002 0.000 0.231 43 S C 1.871 176.463 174.600 -0.014 0.000 1.014 43 S CA 0.654 58.845 58.200 -0.016 0.000 0.965 43 S CB 0.212 63.404 63.200 -0.013 0.000 0.785 43 S HN 0.473 nan 8.310 nan 0.000 0.495 44 S N 1.403 117.096 115.700 -0.012 0.000 2.387 44 S HA -0.031 4.440 4.470 0.002 0.000 0.226 44 S C 1.874 176.467 174.600 -0.011 0.000 1.026 44 S CA 1.101 59.295 58.200 -0.011 0.000 0.972 44 S CB -0.190 63.005 63.200 -0.009 0.000 0.814 44 S HN 0.329 nan 8.310 nan 0.000 0.477 45 K N 2.042 122.434 120.400 -0.013 0.000 2.057 45 K HA -0.013 4.308 4.320 0.002 0.000 0.206 45 K C 2.013 178.603 176.600 -0.018 0.000 1.050 45 K CA 1.442 57.720 56.287 -0.014 0.000 0.935 45 K CB -0.425 32.066 32.500 -0.015 0.000 0.715 45 K HN 0.427 nan 8.250 nan 0.000 0.439 46 E N -0.137 120.050 120.200 -0.022 0.000 2.070 46 E HA -0.239 4.112 4.350 0.002 0.000 0.197 46 E C 1.901 178.490 176.600 -0.019 0.000 1.004 46 E CA 1.542 57.927 56.400 -0.025 0.000 0.805 46 E CB -0.227 29.457 29.700 -0.028 0.000 0.744 46 E HN 0.255 nan 8.360 nan 0.000 0.451 47 L N 1.019 122.233 121.223 -0.015 0.000 2.046 47 L HA -0.189 4.152 4.340 0.002 0.000 0.208 47 L C 2.520 179.384 176.870 -0.010 0.000 1.077 47 L CA 2.480 57.313 54.840 -0.012 0.000 0.747 47 L CB -0.703 41.350 42.059 -0.010 0.000 0.896 47 L HN 0.264 nan 8.230 nan 0.000 0.432 48 S N -1.018 114.677 115.700 -0.010 0.000 2.383 48 S HA -0.162 4.309 4.470 0.002 0.000 0.227 48 S C 1.878 176.473 174.600 -0.008 0.000 1.026 48 S CA 1.147 59.342 58.200 -0.008 0.000 0.981 48 S CB -0.849 62.347 63.200 -0.007 0.000 0.818 48 S HN 0.529 nan 8.310 nan 0.000 0.472 49 N N 1.831 120.525 118.700 -0.011 0.000 2.084 49 N HA -0.018 4.723 4.740 0.002 0.000 0.190 49 N C 1.802 177.307 175.510 -0.010 0.000 1.030 49 N CA 1.419 54.463 53.050 -0.011 0.000 0.849 49 N CB -0.986 37.491 38.487 -0.017 0.000 1.012 49 N HN 0.349 nan 8.380 nan 0.000 0.423 50 V N 1.555 121.463 119.914 -0.011 0.000 2.343 50 V HA -0.188 3.933 4.120 0.002 0.000 0.247 50 V C 2.024 178.115 176.094 -0.005 0.000 1.051 50 V CA 1.543 63.838 62.300 -0.009 0.000 1.036 50 V CB -0.498 31.319 31.823 -0.011 0.000 0.654 50 V HN 0.332 nan 8.190 nan 0.000 0.451 51 E N -0.129 120.068 120.200 -0.005 0.000 2.110 51 E HA -0.277 4.074 4.350 0.002 0.000 0.193 51 E C 1.975 178.575 176.600 -0.001 0.000 0.988 51 E CA 1.490 57.889 56.400 -0.002 0.000 0.804 51 E CB -0.197 29.501 29.700 -0.003 0.000 0.745 51 E HN 0.657 nan 8.360 nan 0.000 0.458 52 D N 0.648 121.047 120.400 -0.001 0.000 2.097 52 D HA -0.142 4.499 4.640 0.002 0.000 0.195 52 D C 1.880 178.181 176.300 0.002 0.000 0.989 52 D CA 0.996 54.996 54.000 0.000 0.000 0.827 52 D CB -0.049 40.751 40.800 -0.001 0.000 0.966 52 D HN 0.092 nan 8.370 nan 0.000 0.456 53 L N -0.026 121.198 121.223 0.001 0.000 2.093 53 L HA -0.069 4.272 4.340 0.002 0.000 0.208 53 L C 2.631 179.505 176.870 0.007 0.000 1.085 53 L CA 0.557 55.400 54.840 0.004 0.000 0.755 53 L CB -0.306 41.754 42.059 0.002 0.000 0.904 53 L HN 0.127 nan 8.230 nan 0.000 0.435 54 I N -0.639 119.934 120.570 0.005 0.000 2.208 54 I HA -0.329 3.842 4.170 0.002 0.000 0.245 54 I C 2.672 178.795 176.117 0.009 0.000 1.097 54 I CA 1.371 62.675 61.300 0.007 0.000 1.363 54 I CB -0.305 37.698 38.000 0.005 0.000 1.051 54 I HN 0.360 nan 8.210 nan 0.000 0.413 55 Q N 0.184 119.988 119.800 0.007 0.000 2.167 55 Q HA -0.228 4.114 4.340 0.002 0.000 0.202 55 Q C 2.035 178.040 176.000 0.009 0.000 0.970 55 Q CA 1.203 57.010 55.803 0.007 0.000 0.855 55 Q CB -0.107 28.634 28.738 0.005 0.000 0.911 55 Q HN 0.620 nan 8.270 nan 0.000 0.438 56 Q N 0.455 120.261 119.800 0.010 0.000 2.472 56 Q HA -0.054 4.288 4.340 0.002 0.000 0.208 56 Q C -0.385 175.625 176.000 0.016 0.000 0.958 56 Q CA 0.258 56.068 55.803 0.012 0.000 0.932 56 Q CB 0.135 28.880 28.738 0.012 0.000 1.007 56 Q HN 0.222 nan 8.270 nan 0.000 0.508 57 K N -0.249 120.161 120.400 0.016 0.000 3.125 57 K HA -0.143 4.178 4.320 0.002 0.000 0.268 57 K C -0.116 176.501 176.600 0.029 0.000 1.078 57 K CA 0.395 56.694 56.287 0.021 0.000 0.775 57 K CB -2.603 29.909 32.500 0.020 0.000 1.253 57 K HN 0.205 nan 8.250 nan 0.000 0.486 58 V N -2.025 117.906 119.914 0.028 0.000 3.032 58 V HA -0.033 4.089 4.120 0.002 0.000 0.307 58 V C 1.379 177.501 176.094 0.047 0.000 1.097 58 V CA 0.257 62.580 62.300 0.038 0.000 1.191 58 V CB 0.969 32.810 31.823 0.029 0.000 0.964 58 V HN 0.250 nan 8.190 nan 0.000 0.494 59 D N 1.179 121.622 120.400 0.070 0.000 2.249 59 D HA 0.124 4.765 4.640 0.002 0.000 0.205 59 D C 0.403 176.748 176.300 0.074 0.000 0.962 59 D CA 1.353 55.406 54.000 0.088 0.000 0.860 59 D CB 1.198 42.080 40.800 0.136 0.000 0.955 59 D HN 0.484 nan 8.370 nan 0.000 0.505 60 V N 0.755 120.696 119.914 0.044 0.000 3.012 60 V HA 0.395 4.516 4.120 0.002 0.000 0.307 60 V C -1.975 174.107 176.094 -0.020 0.000 1.166 60 V CA -0.941 61.358 62.300 -0.001 0.000 0.974 60 V CB 2.706 34.516 31.823 -0.021 0.000 1.040 60 V HN -0.090 nan 8.190 nan 0.000 0.428 61 L N 6.352 127.554 121.223 -0.036 0.000 2.305 61 L HA 0.670 5.011 4.340 0.002 0.000 0.284 61 L C -1.038 175.808 176.870 -0.040 0.000 1.013 61 L CA -0.033 54.789 54.840 -0.031 0.000 0.819 61 L CB 1.371 43.415 42.059 -0.024 0.000 1.227 61 L HN 0.645 nan 8.230 nan 0.000 0.417 62 L N 6.701 127.904 121.223 -0.035 0.000 2.282 62 L HA 0.551 4.892 4.340 0.002 0.000 0.288 62 L C -0.594 176.268 176.870 -0.012 0.000 1.033 62 L CA -0.376 54.449 54.840 -0.026 0.000 0.807 62 L CB 1.231 43.270 42.059 -0.033 0.000 1.209 62 L HN 0.539 nan 8.230 nan 0.000 0.423 63 I N 3.362 123.934 120.570 0.003 0.000 2.498 63 I HA 0.263 4.434 4.170 0.002 0.000 0.290 63 I C -0.322 175.812 176.117 0.029 0.000 1.032 63 I CA -0.404 60.898 61.300 0.003 0.000 1.073 63 I CB 2.240 40.239 38.000 -0.001 0.000 1.251 63 I HN 0.641 nan 8.210 nan 0.000 0.426 64 N N 7.811 126.513 118.700 0.003 0.000 2.707 64 N HA 0.352 5.093 4.740 0.002 0.000 0.235 64 N C -2.738 172.753 175.510 -0.030 0.000 1.028 64 N CA -1.520 51.538 53.050 0.014 0.000 0.906 64 N CB 1.363 39.826 38.487 -0.040 0.000 1.131 64 N HN 0.181 nan 8.380 nan 0.000 0.509 65 P HA -0.045 nan 4.420 nan 0.000 0.265 65 P C 1.101 178.394 177.300 -0.013 0.000 1.193 65 P CA -0.210 62.888 63.100 -0.004 0.000 0.765 65 P CB 1.247 32.954 31.700 0.012 0.000 0.823 66 V N 2.098 121.996 119.914 -0.026 0.000 2.358 66 V HA -0.140 3.981 4.120 0.002 0.000 0.246 66 V C 0.854 176.951 176.094 0.006 0.000 1.047 66 V CA 1.988 64.278 62.300 -0.018 0.000 1.035 66 V CB -0.698 31.109 31.823 -0.026 0.000 0.658 66 V HN 0.649 nan 8.190 nan 0.000 0.452 67 D N -2.877 117.524 120.400 0.001 0.000 2.857 67 D HA 0.313 4.954 4.640 0.002 0.000 0.227 67 D C 0.751 177.049 176.300 -0.002 0.000 1.192 67 D CA -0.067 53.935 54.000 0.002 0.000 0.857 67 D CB 2.098 42.895 40.800 -0.006 0.000 1.645 67 D HN -0.106 nan 8.370 nan 0.000 0.482 68 S N 1.518 117.217 115.700 -0.002 0.000 2.382 68 S HA -0.129 4.343 4.470 0.002 0.000 0.228 68 S C 0.903 175.492 174.600 -0.018 0.000 1.027 68 S CA 1.043 59.236 58.200 -0.012 0.000 0.991 68 S CB -0.068 63.123 63.200 -0.015 0.000 0.823 68 S HN 0.577 nan 8.310 nan 0.000 0.469 69 D N 0.968 121.359 120.400 -0.015 0.000 2.338 69 D HA 0.243 4.884 4.640 0.002 0.000 0.224 69 D C 2.166 178.457 176.300 -0.014 0.000 0.967 69 D CA 0.889 54.879 54.000 -0.016 0.000 0.896 69 D CB -0.461 40.330 40.800 -0.015 0.000 1.028 69 D HN 0.344 nan 8.370 nan 0.000 0.493 70 A N 1.145 123.957 122.820 -0.013 0.000 1.972 70 A HA -0.120 4.201 4.320 0.002 0.000 0.219 70 A C 2.318 179.895 177.584 -0.013 0.000 1.169 70 A CA 1.005 53.035 52.037 -0.012 0.000 0.635 70 A CB -0.771 18.222 19.000 -0.012 0.000 0.810 70 A HN 0.163 nan 8.150 nan 0.000 0.446 71 V N -0.064 119.842 119.914 -0.013 0.000 2.720 71 V HA -0.172 3.949 4.120 0.002 0.000 0.256 71 V C 2.345 178.430 176.094 -0.014 0.000 1.082 71 V CA 1.954 64.246 62.300 -0.014 0.000 1.101 71 V CB -0.404 31.411 31.823 -0.014 0.000 0.693 71 V HN 0.355 nan 8.190 nan 0.000 0.479 72 V N 0.169 120.074 119.914 -0.015 0.000 2.324 72 V HA -0.300 3.821 4.120 0.002 0.000 0.250 72 V C 2.547 178.634 176.094 -0.012 0.000 1.060 72 V CA 2.791 65.082 62.300 -0.015 0.000 1.042 72 V CB -1.241 30.573 31.823 -0.015 0.000 0.650 72 V HN 0.662 nan 8.190 nan 0.000 0.450 73 T N 0.391 114.939 114.554 -0.011 0.000 2.684 73 T HA -0.211 4.140 4.350 0.002 0.000 0.267 73 T C 2.060 176.755 174.700 -0.008 0.000 1.036 73 T CA 1.790 63.884 62.100 -0.009 0.000 1.148 73 T CB -0.470 68.393 68.868 -0.008 0.000 0.863 73 T HN 0.604 nan 8.240 nan 0.000 0.436 74 A N 0.820 123.635 122.820 -0.010 0.000 1.902 74 A HA 0.004 4.325 4.320 0.002 0.000 0.217 74 A C 2.303 179.881 177.584 -0.010 0.000 1.181 74 A CA 1.159 53.190 52.037 -0.010 0.000 0.623 74 A CB -0.729 18.264 19.000 -0.012 0.000 0.818 74 A HN 0.526 nan 8.150 nan 0.000 0.443 75 I N -0.627 119.936 120.570 -0.011 0.000 2.252 75 I HA -0.246 3.925 4.170 0.002 0.000 0.245 75 I C 2.418 178.529 176.117 -0.010 0.000 1.102 75 I CA 1.439 62.731 61.300 -0.013 0.000 1.385 75 I CB -0.242 37.749 38.000 -0.015 0.000 1.064 75 I HN 0.273 nan 8.210 nan 0.000 0.414 76 K N 0.566 120.961 120.400 -0.008 0.000 2.147 76 K HA -0.197 4.124 4.320 0.002 0.000 0.205 76 K C 1.935 178.533 176.600 -0.003 0.000 1.049 76 K CA 1.322 57.606 56.287 -0.005 0.000 0.936 76 K CB -0.110 32.388 32.500 -0.005 0.000 0.722 76 K HN 0.396 nan 8.250 nan 0.000 0.446 77 E N 0.318 120.516 120.200 -0.003 0.000 2.106 77 E HA -0.152 4.199 4.350 0.002 0.000 0.192 77 E C 2.006 178.605 176.600 -0.000 0.000 0.984 77 E CA 0.891 57.290 56.400 -0.001 0.000 0.806 77 E CB -0.023 29.675 29.700 -0.002 0.000 0.750 77 E HN 0.316 nan 8.360 nan 0.000 0.458 78 A N 1.494 124.312 122.820 -0.003 0.000 1.898 78 A HA -0.199 4.122 4.320 0.002 0.000 0.216 78 A C 1.768 179.352 177.584 0.000 0.000 1.181 78 A CA 1.478 53.514 52.037 -0.003 0.000 0.620 78 A CB -0.638 18.357 19.000 -0.009 0.000 0.819 78 A HN 0.204 nan 8.150 nan 0.000 0.442 79 N N 0.365 119.064 118.700 -0.001 0.000 2.069 79 N HA -0.182 4.560 4.740 0.002 0.000 0.191 79 N C 1.970 177.486 175.510 0.010 0.000 1.031 79 N CA 1.688 54.740 53.050 0.004 0.000 0.852 79 N CB -0.174 38.314 38.487 0.002 0.000 1.018 79 N HN 0.629 nan 8.380 nan 0.000 0.423 80 S N 0.336 116.040 115.700 0.008 0.000 2.474 80 S HA 0.013 4.485 4.470 0.002 0.000 0.235 80 S C 1.304 175.911 174.600 0.012 0.000 0.997 80 S CA 0.799 59.004 58.200 0.009 0.000 0.949 80 S CB 0.151 63.355 63.200 0.006 0.000 0.766 80 S HN 0.127 nan 8.310 nan 0.000 0.517 81 K N 1.622 122.029 120.400 0.012 0.000 2.399 81 K HA 0.228 4.549 4.320 0.002 0.000 0.204 81 K C 0.231 176.844 176.600 0.021 0.000 1.023 81 K CA -0.079 56.217 56.287 0.015 0.000 1.127 81 K CB -0.558 31.950 32.500 0.012 0.000 0.856 81 K HN 0.609 nan 8.250 nan 0.000 0.514 82 N N 1.292 120.007 118.700 0.025 0.000 2.735 82 N HA -0.193 4.549 4.740 0.002 0.000 0.248 82 N C -1.033 174.503 175.510 0.042 0.000 1.083 82 N CA 0.130 53.202 53.050 0.037 0.000 0.703 82 N CB -0.770 37.742 38.487 0.041 0.000 1.005 82 N HN 0.214 nan 8.380 nan 0.000 0.550 83 I N 1.652 122.237 120.570 0.026 0.000 2.330 83 I HA 0.329 4.500 4.170 0.002 0.000 0.289 83 I C -2.020 174.091 176.117 -0.010 0.000 1.001 83 I CA -1.899 59.413 61.300 0.019 0.000 1.193 83 I CB 1.388 39.395 38.000 0.011 0.000 1.345 83 I HN -0.044 nan 8.210 nan 0.000 0.461 84 P HA 0.077 nan 4.420 nan 0.000 0.268 84 P C -0.657 176.557 177.300 -0.144 0.000 1.205 84 P CA -0.051 62.956 63.100 -0.156 0.000 0.771 84 P CB 0.818 32.306 31.700 -0.353 0.000 0.858 85 V N 5.111 124.936 119.914 -0.147 0.000 2.448 85 V HA 0.395 4.516 4.120 0.002 0.000 0.295 85 V C 0.359 176.394 176.094 -0.098 0.000 1.025 85 V CA -0.465 61.779 62.300 -0.094 0.000 0.859 85 V CB 1.416 33.207 31.823 -0.053 0.000 0.988 85 V HN 0.395 nan 8.190 nan 0.000 0.431 86 I N 4.304 124.832 120.570 -0.070 0.000 2.404 86 I HA 0.461 4.632 4.170 0.002 0.000 0.293 86 I C 0.446 176.580 176.117 0.029 0.000 0.992 86 I CA -0.310 60.972 61.300 -0.031 0.000 1.149 86 I CB 2.407 40.374 38.000 -0.054 0.000 1.315 86 I HN 0.717 nan 8.210 nan 0.000 0.446 87 T N 4.755 119.375 114.554 0.110 0.000 2.907 87 T HA 0.749 5.100 4.350 0.002 0.000 0.284 87 T C -0.435 174.406 174.700 0.236 0.000 1.004 87 T CA -0.605 61.607 62.100 0.187 0.000 1.063 87 T CB 1.526 70.523 68.868 0.215 0.000 0.992 87 T HN 0.343 nan 8.240 nan 0.000 0.483 88 I N 1.952 122.634 120.570 0.187 0.000 2.533 88 I HA 0.364 4.536 4.170 0.002 0.000 0.290 88 I C 0.494 176.740 176.117 0.214 0.000 1.056 88 I CA -0.540 60.838 61.300 0.130 0.000 1.057 88 I CB 1.969 40.018 38.000 0.082 0.000 1.240 88 I HN 1.015 nan 8.210 nan 0.000 0.423 89 D N 3.417 123.929 120.400 0.188 0.000 2.593 89 D HA -0.223 4.419 4.640 0.002 0.000 0.176 89 D C 0.010 176.492 176.300 0.304 0.000 1.580 89 D CA 1.846 56.006 54.000 0.265 0.000 1.831 89 D CB -0.132 40.919 40.800 0.418 0.000 1.384 89 D HN 0.677 nan 8.370 nan 0.000 0.479 90 R N -0.086 120.622 120.500 0.347 0.000 2.673 90 R HA 0.665 5.007 4.340 0.002 0.000 0.281 90 R C -0.574 175.866 176.300 0.233 0.000 0.991 90 R CA -0.270 55.996 56.100 0.276 0.000 0.896 90 R CB 2.130 32.537 30.300 0.178 0.000 1.201 90 R HN 0.206 nan 8.270 nan 0.000 0.457 91 S N 0.754 116.459 115.700 0.008 0.000 2.672 91 S HA 0.742 5.213 4.470 0.002 0.000 0.276 91 S C -0.042 174.477 174.600 -0.135 0.000 1.207 91 S CA -0.876 57.133 58.200 -0.317 0.000 1.002 91 S CB 1.754 64.662 63.200 -0.488 0.000 0.998 91 S HN 0.672 nan 8.310 nan 0.000 0.542 92 A N 0.736 123.468 122.820 -0.146 0.000 2.312 92 A HA 0.493 4.814 4.320 0.002 0.000 0.328 92 A C 0.340 177.876 177.584 -0.079 0.000 1.158 92 A CA -0.928 51.062 52.037 -0.078 0.000 0.821 92 A CB 0.277 19.246 19.000 -0.052 0.000 1.170 92 A HN 0.988 nan 8.150 nan 0.000 0.490 93 N N 1.049 119.717 118.700 -0.052 0.000 2.455 93 N HA 0.383 5.125 4.740 0.002 0.000 0.258 93 N C 0.224 175.714 175.510 -0.033 0.000 1.158 93 N CA 0.536 53.559 53.050 -0.044 0.000 0.893 93 N CB 0.096 38.563 38.487 -0.034 0.000 1.173 93 N HN 0.965 nan 8.380 nan 0.000 0.503 94 G N -1.130 107.650 108.800 -0.034 0.000 2.320 94 G HA2 0.408 4.369 3.960 0.002 0.000 0.297 94 G HA3 0.408 4.369 3.960 0.002 0.000 0.297 94 G C -0.435 174.452 174.900 -0.021 0.000 1.344 94 G CA -0.171 44.914 45.100 -0.023 0.000 0.851 94 G HN 0.416 nan 8.290 nan 0.000 0.567 95 G N -0.748 108.043 108.800 -0.015 0.000 2.846 95 G HA2 0.233 4.194 3.960 0.002 0.000 0.660 95 G HA3 0.233 4.194 3.960 0.002 0.000 0.660 95 G C -0.887 174.007 174.900 -0.011 0.000 1.464 95 G CA 0.129 45.222 45.100 -0.012 0.000 0.891 95 G HN 0.961 nan 8.290 nan 0.000 0.552 96 D N -0.067 120.328 120.400 -0.008 0.000 2.313 96 D HA 0.493 5.135 4.640 0.002 0.000 0.239 96 D C 0.185 176.474 176.300 -0.017 0.000 1.142 96 D CA 0.038 54.035 54.000 -0.006 0.000 0.847 96 D CB 1.633 42.435 40.800 0.002 0.000 1.082 96 D HN 0.427 nan 8.370 nan 0.000 0.480 97 V N 2.621 122.527 119.914 -0.014 0.000 2.540 97 V HA 0.114 4.235 4.120 0.002 0.000 0.302 97 V C 1.418 177.501 176.094 -0.018 0.000 1.035 97 V CA -0.740 61.547 62.300 -0.021 0.000 0.873 97 V CB 1.954 33.777 31.823 0.001 0.000 0.992 97 V HN 0.443 nan 8.190 nan 0.000 0.428 98 V N 1.055 120.923 119.914 -0.076 0.000 2.788 98 V HA 0.220 4.341 4.120 0.002 0.000 0.251 98 V C 0.577 176.664 176.094 -0.012 0.000 1.068 98 V CA 0.680 62.930 62.300 -0.084 0.000 1.090 98 V CB 0.106 31.727 31.823 -0.337 0.000 0.710 98 V HN 0.792 nan 8.190 nan 0.000 0.467 99 C N 0.161 119.462 119.300 0.002 0.000 2.985 99 C HA 0.719 5.180 4.460 0.002 0.000 0.332 99 C C -1.144 173.929 174.990 0.137 0.000 1.164 99 C CA -0.555 58.499 59.018 0.059 0.000 1.347 99 C CB 1.129 28.875 27.740 0.010 0.000 1.764 99 C HN 0.778 nan 8.230 nan 0.000 0.489 100 H N 3.622 122.744 119.070 0.087 0.000 2.547 100 H HA 0.786 5.343 4.556 0.002 0.000 0.342 100 H C -1.099 174.285 175.328 0.092 0.000 1.048 100 H CA -0.413 55.717 56.048 0.136 0.000 1.204 100 H CB 0.921 30.822 29.762 0.232 0.000 1.493 100 H HN 0.634 nan 8.280 nan 0.000 0.511 101 I N 4.645 124.956 120.570 -0.431 0.000 2.418 101 I HA 0.708 4.880 4.170 0.002 0.000 0.287 101 I C -0.533 175.321 176.117 -0.438 0.000 1.008 101 I CA -0.385 60.662 61.300 -0.421 0.000 1.104 101 I CB 1.477 39.349 38.000 -0.214 0.000 1.264 101 I HN 0.776 nan 8.210 nan 0.000 0.438 102 A N 3.679 126.312 122.820 -0.311 0.000 2.586 102 A HA 0.755 5.076 4.320 0.002 0.000 0.290 102 A C -0.856 176.776 177.584 0.081 0.000 1.086 102 A CA -0.589 51.419 52.037 -0.049 0.000 0.665 102 A CB 1.218 20.237 19.000 0.031 0.000 1.279 102 A HN 0.465 nan 8.150 nan 0.000 0.423 103 S N 0.427 116.218 115.700 0.152 0.000 2.600 103 S HA 0.301 4.773 4.470 0.002 0.000 0.265 103 S C -0.118 174.624 174.600 0.237 0.000 1.325 103 S CA -0.125 58.185 58.200 0.184 0.000 1.002 103 S CB 0.576 63.910 63.200 0.225 0.000 0.921 103 S HN 0.655 nan 8.310 nan 0.000 0.554 104 D N 1.324 121.860 120.400 0.226 0.000 2.498 104 D HA 0.081 4.722 4.640 0.002 0.000 0.229 104 D C 0.565 176.985 176.300 0.200 0.000 1.188 104 D CA -0.016 54.109 54.000 0.209 0.000 1.028 104 D CB -0.494 40.413 40.800 0.179 0.000 1.087 104 D HN 0.300 nan 8.370 nan 0.000 0.510 105 N N 2.034 120.841 118.700 0.178 0.000 2.396 105 N HA -0.093 4.648 4.740 0.002 0.000 0.180 105 N C 1.773 177.366 175.510 0.137 0.000 1.028 105 N CA 0.379 53.520 53.050 0.152 0.000 0.893 105 N CB 0.460 38.983 38.487 0.060 0.000 0.967 105 N HN 0.269 nan 8.380 nan 0.000 0.440 106 V N 1.451 121.437 119.914 0.119 0.000 2.307 106 V HA -0.201 3.920 4.120 0.002 0.000 0.245 106 V C 2.444 178.617 176.094 0.131 0.000 1.045 106 V CA 1.441 63.807 62.300 0.110 0.000 1.024 106 V CB -0.381 31.488 31.823 0.077 0.000 0.651 106 V HN 0.176 nan 8.190 nan 0.000 0.449 107 K N 1.300 121.779 120.400 0.131 0.000 2.103 107 K HA -0.114 4.207 4.320 0.002 0.000 0.207 107 K C 2.033 178.735 176.600 0.170 0.000 1.048 107 K CA 1.816 58.180 56.287 0.128 0.000 0.930 107 K CB -1.167 31.401 32.500 0.113 0.000 0.716 107 K HN 0.394 nan 8.250 nan 0.000 0.444 108 G N -0.472 108.487 108.800 0.264 0.000 2.440 108 G HA2 -0.233 3.728 3.960 0.002 0.000 0.218 108 G HA3 -0.233 3.728 3.960 0.002 0.000 0.218 108 G C 1.642 176.812 174.900 0.450 0.000 1.154 108 G CA 0.946 46.313 45.100 0.446 0.000 0.767 108 G HN 0.495 nan 8.290 nan 0.000 0.552 109 G N 0.494 109.495 108.800 0.335 0.000 2.422 109 G HA2 -0.118 3.843 3.960 0.002 0.000 0.218 109 G HA3 -0.118 3.843 3.960 0.002 0.000 0.218 109 G C 1.618 176.609 174.900 0.151 0.000 1.146 109 G CA 1.094 46.341 45.100 0.244 0.000 0.769 109 G HN 0.537 nan 8.290 nan 0.000 0.547 110 E N -0.077 120.198 120.200 0.125 0.000 2.077 110 E HA -0.112 4.239 4.350 0.002 0.000 0.193 110 E C 2.589 179.216 176.600 0.045 0.000 0.989 110 E CA 1.037 57.475 56.400 0.063 0.000 0.800 110 E CB -0.213 29.525 29.700 0.064 0.000 0.746 110 E HN 0.430 nan 8.360 nan 0.000 0.452 111 M N 0.491 120.131 119.600 0.067 0.000 2.108 111 M HA -0.180 4.302 4.480 0.002 0.000 0.261 111 M C 2.495 178.821 176.300 0.042 0.000 1.066 111 M CA 1.612 56.942 55.300 0.051 0.000 1.107 111 M CB -0.248 32.374 32.600 0.037 0.000 1.356 111 M HN 0.139 nan 8.290 nan 0.000 0.406 112 A N 0.257 123.072 122.820 -0.009 0.000 1.898 112 A HA -0.026 4.296 4.320 0.002 0.000 0.216 112 A C 2.375 179.975 177.584 0.026 0.000 1.181 112 A CA 1.830 53.817 52.037 -0.083 0.000 0.620 112 A CB -0.966 17.681 19.000 -0.588 0.000 0.819 112 A HN 0.489 nan 8.150 nan 0.000 0.442 113 A N -0.357 122.459 122.820 -0.007 0.000 1.877 113 A HA -0.165 4.156 4.320 0.002 0.000 0.216 113 A C 1.973 179.458 177.584 -0.164 0.000 1.186 113 A CA 1.742 53.648 52.037 -0.217 0.000 0.620 113 A CB -0.466 18.256 19.000 -0.463 0.000 0.822 113 A HN 0.447 nan 8.150 nan 0.000 0.443 114 E N -0.963 119.197 120.200 -0.066 0.000 2.077 114 E HA -0.174 4.177 4.350 0.002 0.000 0.193 114 E C 1.773 178.340 176.600 -0.055 0.000 0.989 114 E CA 1.156 57.527 56.400 -0.047 0.000 0.800 114 E CB -0.519 29.203 29.700 0.037 0.000 0.746 114 E HN 0.684 nan 8.360 nan 0.000 0.452 115 F N 1.453 121.353 119.950 -0.084 0.000 2.095 115 F HA -0.176 4.352 4.527 0.002 0.000 0.298 115 F C 2.246 177.996 175.800 -0.083 0.000 1.104 115 F CA 1.280 59.240 58.000 -0.066 0.000 1.232 115 F CB -0.301 38.676 39.000 -0.038 0.000 0.987 115 F HN -0.096 nan 8.300 nan 0.000 0.475 116 I N 0.218 120.748 120.570 -0.066 0.000 2.226 116 I HA -0.329 3.843 4.170 0.002 0.000 0.245 116 I C 2.675 178.613 176.117 -0.299 0.000 1.100 116 I CA 1.287 62.506 61.300 -0.135 0.000 1.374 116 I CB -0.883 37.161 38.000 0.073 0.000 1.057 116 I HN 0.279 nan 8.210 nan 0.000 0.413 117 A N 0.721 123.298 122.820 -0.405 0.000 1.898 117 A HA -0.214 4.107 4.320 0.002 0.000 0.216 117 A C 2.290 179.565 177.584 -0.515 0.000 1.181 117 A CA 1.612 53.258 52.037 -0.652 0.000 0.620 117 A CB -0.387 17.767 19.000 -1.410 0.000 0.819 117 A HN 0.323 nan 8.150 nan 0.000 0.442 118 K N -0.220 119.929 120.400 -0.418 0.000 2.025 118 K HA 0.022 4.343 4.320 0.002 0.000 0.207 118 K C 2.311 178.726 176.600 -0.309 0.000 1.049 118 K CA 1.073 57.187 56.287 -0.288 0.000 0.933 118 K CB -0.343 32.023 32.500 -0.222 0.000 0.714 118 K HN 0.403 nan 8.250 nan 0.000 0.438 119 A N 1.320 123.859 122.820 -0.469 0.000 1.940 119 A HA -0.125 4.196 4.320 0.002 0.000 0.219 119 A C 1.891 179.332 177.584 -0.239 0.000 1.176 119 A CA 1.328 53.110 52.037 -0.424 0.000 0.631 119 A CB -0.572 18.037 19.000 -0.653 0.000 0.814 119 A HN 0.199 nan 8.150 nan 0.000 0.446 120 L N -1.494 119.598 121.223 -0.219 0.000 2.612 120 L HA 0.079 4.420 4.340 0.002 0.000 0.230 120 L C 0.194 176.997 176.870 -0.111 0.000 1.140 120 L CA 0.116 54.873 54.840 -0.137 0.000 0.896 120 L CB -0.239 41.749 42.059 -0.119 0.000 1.065 120 L HN 0.353 nan 8.230 nan 0.000 0.447 121 K N 0.367 120.694 120.400 -0.122 0.000 3.035 121 K HA -0.235 4.086 4.320 0.002 0.000 0.262 121 K C 0.997 177.574 176.600 -0.039 0.000 1.024 121 K CA 0.360 56.604 56.287 -0.070 0.000 0.748 121 K CB -1.919 30.554 32.500 -0.045 0.000 1.247 121 K HN 0.617 nan 8.250 nan 0.000 0.482 122 G N 0.401 109.153 108.800 -0.080 0.000 2.160 122 G HA2 -0.367 3.594 3.960 0.002 0.000 0.251 122 G HA3 -0.367 3.594 3.960 0.002 0.000 0.251 122 G C -0.189 174.721 174.900 0.016 0.000 1.008 122 G CA 0.930 46.032 45.100 0.003 0.000 0.724 122 G HN 0.439 nan 8.290 nan 0.000 0.514 123 K N -0.753 119.629 120.400 -0.029 0.000 2.550 123 K HA 0.612 4.933 4.320 0.002 0.000 0.252 123 K C 0.056 176.645 176.600 -0.019 0.000 0.943 123 K CA 0.070 56.352 56.287 -0.009 0.000 0.806 123 K CB 1.339 33.838 32.500 -0.001 0.000 1.289 123 K HN 1.590 nan 8.250 nan 0.000 0.435 124 G N 1.936 110.733 108.800 -0.005 0.000 2.361 124 G HA2 -0.013 3.948 3.960 0.002 0.000 0.331 124 G HA3 -0.013 3.948 3.960 0.002 0.000 0.331 124 G C -1.973 172.936 174.900 0.014 0.000 1.324 124 G CA -1.072 44.029 45.100 0.001 0.000 0.984 124 G HN 0.489 nan 8.290 nan 0.000 0.586 125 N N -0.486 118.228 118.700 0.024 0.000 2.419 125 N HA 0.648 5.389 4.740 0.002 0.000 0.277 125 N C -0.310 175.234 175.510 0.058 0.000 1.006 125 N CA -0.277 52.796 53.050 0.038 0.000 0.923 125 N CB 1.893 40.400 38.487 0.032 0.000 1.140 125 N HN 0.525 nan 8.380 nan 0.000 0.488 126 V N 1.845 121.809 119.914 0.084 0.000 2.769 126 V HA 0.521 4.642 4.120 0.002 0.000 0.312 126 V C -0.094 176.083 176.094 0.138 0.000 1.061 126 V CA -0.805 61.576 62.300 0.135 0.000 0.931 126 V CB 2.344 34.289 31.823 0.204 0.000 1.010 126 V HN 0.259 nan 8.190 nan 0.000 0.433 127 V N 2.993 122.985 119.914 0.130 0.000 2.555 127 V HA 0.498 4.619 4.120 0.002 0.000 0.302 127 V C -0.311 175.826 176.094 0.071 0.000 1.038 127 V CA -0.560 61.791 62.300 0.086 0.000 0.887 127 V CB 1.833 33.683 31.823 0.046 0.000 0.991 127 V HN 0.972 nan 8.190 nan 0.000 0.434 128 E N 4.273 124.489 120.200 0.025 0.000 2.165 128 E HA 0.541 4.892 4.350 0.002 0.000 0.266 128 E C -1.470 175.046 176.600 -0.140 0.000 0.889 128 E CA -0.644 55.701 56.400 -0.092 0.000 0.756 128 E CB 1.423 31.085 29.700 -0.065 0.000 1.131 128 E HN 0.625 nan 8.360 nan 0.000 0.411 129 L N 4.614 125.702 121.223 -0.225 0.000 2.257 129 L HA 0.352 4.693 4.340 0.002 0.000 0.290 129 L C 0.044 176.721 176.870 -0.320 0.000 1.044 129 L CA -0.414 54.293 54.840 -0.222 0.000 0.810 129 L CB 0.996 42.944 42.059 -0.186 0.000 1.193 129 L HN 0.552 nan 8.230 nan 0.000 0.425 130 E N 1.565 121.599 120.200 -0.277 0.000 2.283 130 E HA 0.426 4.777 4.350 0.002 0.000 0.271 130 E C 0.343 176.671 176.600 -0.454 0.000 1.031 130 E CA -0.553 55.647 56.400 -0.334 0.000 0.868 130 E CB 1.523 31.080 29.700 -0.238 0.000 1.094 130 E HN 0.678 nan 8.360 nan 0.000 0.401 131 G N 1.193 109.565 108.800 -0.715 0.000 2.494 131 G HA2 0.244 4.205 3.960 0.002 0.000 0.270 131 G HA3 0.244 4.205 3.960 0.002 0.000 0.270 131 G C 0.019 174.355 174.900 -0.941 0.000 1.423 131 G CA -0.798 43.419 45.100 -1.473 0.000 1.055 131 G HN 0.464 nan 8.290 nan 0.000 0.536 132 I N 2.385 122.347 120.570 -1.013 0.000 2.581 132 I HA 0.068 4.239 4.170 0.002 0.000 0.285 132 I C -0.927 175.044 176.117 -0.243 0.000 1.129 132 I CA -1.054 60.026 61.300 -0.367 0.000 1.397 132 I CB 1.508 39.452 38.000 -0.094 0.000 1.399 132 I HN 0.344 nan 8.210 nan 0.000 0.537 133 P HA -0.100 nan 4.420 nan 0.000 0.226 133 P C 1.313 178.577 177.300 -0.061 0.000 1.153 133 P CA 0.883 63.914 63.100 -0.115 0.000 0.777 133 P CB 0.173 31.817 31.700 -0.094 0.000 0.794 134 G N -0.130 108.645 108.800 -0.042 0.000 2.776 134 G HA2 0.138 4.100 3.960 0.002 0.000 0.209 134 G HA3 0.138 4.100 3.960 0.002 0.000 0.209 134 G C 0.628 175.539 174.900 0.017 0.000 1.145 134 G CA 0.271 45.364 45.100 -0.012 0.000 0.791 134 G HN 0.481 nan 8.290 nan 0.000 0.530 135 A N 0.529 123.371 122.820 0.037 0.000 2.260 135 A HA 0.583 4.904 4.320 0.002 0.000 0.314 135 A C 1.573 179.205 177.584 0.081 0.000 1.257 135 A CA 0.382 52.484 52.037 0.107 0.000 0.871 135 A CB 0.933 20.099 19.000 0.277 0.000 1.166 135 A HN 0.476 nan 8.150 nan 0.000 0.522 136 S N 2.952 118.697 115.700 0.074 0.000 2.387 136 S HA -0.207 4.264 4.470 0.002 0.000 0.230 136 S C 1.962 176.605 174.600 0.072 0.000 1.035 136 S CA 1.571 59.805 58.200 0.057 0.000 1.014 136 S CB -0.652 62.580 63.200 0.052 0.000 0.836 136 S HN 1.403 nan 8.310 nan 0.000 0.466 137 A N 2.322 125.206 122.820 0.106 0.000 1.908 137 A HA 0.153 4.474 4.320 0.002 0.000 0.218 137 A C 2.566 180.181 177.584 0.052 0.000 1.181 137 A CA 2.150 54.230 52.037 0.072 0.000 0.627 137 A CB -1.528 17.497 19.000 0.041 0.000 0.818 137 A HN 0.910 nan 8.150 nan 0.000 0.445 138 A N -0.306 122.589 122.820 0.124 0.000 1.872 138 A HA -0.112 4.209 4.320 0.002 0.000 0.214 138 A C 2.234 179.790 177.584 -0.047 0.000 1.187 138 A CA 1.362 53.394 52.037 -0.007 0.000 0.614 138 A CB -0.476 18.384 19.000 -0.232 0.000 0.826 138 A HN 0.549 nan 8.150 nan 0.000 0.442 139 R N -0.144 120.342 120.500 -0.023 0.000 2.091 139 R HA -0.139 4.203 4.340 0.002 0.000 0.238 139 R C 1.611 177.921 176.300 0.017 0.000 1.136 139 R CA 1.550 57.644 56.100 -0.011 0.000 0.959 139 R CB -0.531 29.765 30.300 -0.007 0.000 0.856 139 R HN 0.464 nan 8.270 nan 0.000 0.437 140 D N 0.323 120.738 120.400 0.025 0.000 2.117 140 D HA -0.111 4.530 4.640 0.002 0.000 0.197 140 D C 2.014 178.353 176.300 0.064 0.000 0.987 140 D CA 1.151 55.177 54.000 0.043 0.000 0.829 140 D CB -0.155 40.674 40.800 0.048 0.000 0.961 140 D HN 0.157 nan 8.370 nan 0.000 0.460 141 R N 0.267 120.789 120.500 0.037 0.000 2.091 141 R HA -0.053 4.288 4.340 0.002 0.000 0.238 141 R C 2.418 178.841 176.300 0.206 0.000 1.136 141 R CA 1.395 57.553 56.100 0.096 0.000 0.959 141 R CB -0.589 29.699 30.300 -0.020 0.000 0.856 141 R HN 0.184 nan 8.270 nan 0.000 0.437 142 G N 1.063 109.941 108.800 0.130 0.000 2.418 142 G HA2 -0.267 3.694 3.960 0.002 0.000 0.217 142 G HA3 -0.267 3.694 3.960 0.002 0.000 0.217 142 G C 1.153 176.169 174.900 0.194 0.000 1.158 142 G CA 0.687 45.889 45.100 0.169 0.000 0.771 142 G HN 0.246 nan 8.290 nan 0.000 0.545 143 K N 0.093 120.568 120.400 0.125 0.000 2.026 143 K HA -0.038 4.283 4.320 0.002 0.000 0.208 143 K C 2.756 179.426 176.600 0.117 0.000 1.048 143 K CA 1.070 57.419 56.287 0.102 0.000 0.929 143 K CB -0.424 32.115 32.500 0.065 0.000 0.713 143 K HN 0.268 nan 8.250 nan 0.000 0.439 144 G N 0.676 109.558 108.800 0.137 0.000 2.402 144 G HA2 -0.263 3.699 3.960 0.002 0.000 0.216 144 G HA3 -0.263 3.699 3.960 0.002 0.000 0.216 144 G C 1.352 176.339 174.900 0.146 0.000 1.162 144 G CA 0.408 45.585 45.100 0.128 0.000 0.777 144 G HN 0.208 nan 8.290 nan 0.000 0.539 145 F N 2.121 122.101 119.950 0.050 0.000 2.095 145 F HA -0.080 4.448 4.527 0.002 0.000 0.298 145 F C 2.196 178.020 175.800 0.041 0.000 1.104 145 F CA 2.069 60.078 58.000 0.015 0.000 1.232 145 F CB -0.128 38.926 39.000 0.091 0.000 0.987 145 F HN 0.130 nan 8.300 nan 0.000 0.475 146 D N -0.237 120.258 120.400 0.158 0.000 2.178 146 D HA -0.161 4.480 4.640 0.002 0.000 0.202 146 D C 2.159 178.452 176.300 -0.011 0.000 0.974 146 D CA 1.236 55.268 54.000 0.052 0.000 0.841 146 D CB -0.440 40.431 40.800 0.119 0.000 0.953 146 D HN 0.491 nan 8.370 nan 0.000 0.478 147 E N 0.339 120.547 120.200 0.012 0.000 2.051 147 E HA -0.179 4.172 4.350 0.002 0.000 0.192 147 E C 1.905 178.493 176.600 -0.020 0.000 0.991 147 E CA 1.130 57.531 56.400 0.002 0.000 0.799 147 E CB 0.014 29.726 29.700 0.020 0.000 0.748 147 E HN 0.214 nan 8.360 nan 0.000 0.449 148 A N 0.501 123.297 122.820 -0.041 0.000 1.929 148 A HA -0.085 4.236 4.320 0.002 0.000 0.216 148 A C 2.033 179.613 177.584 -0.007 0.000 1.176 148 A CA 0.778 52.800 52.037 -0.026 0.000 0.628 148 A CB -0.293 18.685 19.000 -0.037 0.000 0.816 148 A HN 0.331 nan 8.150 nan 0.000 0.444 149 I N -0.232 120.239 120.570 -0.165 0.000 2.761 149 I HA -0.034 4.137 4.170 0.002 0.000 0.261 149 I C 2.528 178.645 176.117 -0.000 0.000 1.198 149 I CA 0.804 62.009 61.300 -0.159 0.000 1.482 149 I CB -0.209 37.493 38.000 -0.497 0.000 1.100 149 I HN 0.283 nan 8.210 nan 0.000 0.445 150 A N 0.044 122.850 122.820 -0.024 0.000 2.024 150 A HA -0.233 4.088 4.320 0.002 0.000 0.220 150 A C 2.219 179.789 177.584 -0.022 0.000 1.164 150 A CA 1.515 53.545 52.037 -0.010 0.000 0.643 150 A CB -0.572 18.418 19.000 -0.017 0.000 0.806 150 A HN 0.427 nan 8.150 nan 0.000 0.451 151 K N -1.669 118.704 120.400 -0.045 0.000 2.442 151 K HA -0.081 4.240 4.320 0.002 0.000 0.198 151 K C -0.675 175.709 176.600 -0.360 0.000 1.042 151 K CA 0.646 56.808 56.287 -0.208 0.000 0.958 151 K CB -0.127 32.192 32.500 -0.302 0.000 0.766 151 K HN 0.623 nan 8.250 nan 0.000 0.474 152 Y N 0.249 120.509 120.300 -0.066 0.000 2.842 152 Y HA 0.197 4.748 4.550 0.002 0.000 0.334 152 Y C -1.962 173.909 175.900 -0.049 0.000 1.019 152 Y CA -2.646 55.419 58.100 -0.059 0.000 1.258 152 Y CB 1.169 39.584 38.460 -0.074 0.000 1.106 152 Y HN -0.035 nan 8.280 nan 0.000 0.545 153 P HA -0.144 nan 4.420 nan 0.000 0.219 153 P C 0.681 178.003 177.300 0.037 0.000 1.146 153 P CA 1.488 64.603 63.100 0.025 0.000 0.808 153 P CB 0.436 32.135 31.700 -0.002 0.000 0.779 154 D N -1.066 119.365 120.400 0.052 0.000 2.349 154 D HA 0.073 4.714 4.640 0.002 0.000 0.224 154 D C 0.656 176.976 176.300 0.035 0.000 1.029 154 D CA 0.421 54.444 54.000 0.038 0.000 0.879 154 D CB 0.052 40.873 40.800 0.035 0.000 0.906 154 D HN 0.261 nan 8.370 nan 0.000 0.528 155 I N 1.167 121.763 120.570 0.044 0.000 2.336 155 I HA 0.177 4.348 4.170 0.002 0.000 0.292 155 I C 0.077 176.210 176.117 0.026 0.000 0.991 155 I CA -0.497 60.815 61.300 0.021 0.000 1.227 155 I CB 1.181 39.174 38.000 -0.011 0.000 1.366 155 I HN -0.480 nan 8.210 nan 0.000 0.466 156 K N 7.103 127.520 120.400 0.030 0.000 2.323 156 K HA 0.572 4.893 4.320 0.002 0.000 0.259 156 K C -0.809 175.825 176.600 0.056 0.000 0.947 156 K CA -0.531 55.778 56.287 0.037 0.000 0.819 156 K CB 2.363 34.881 32.500 0.031 0.000 1.109 156 K HN 0.485 nan 8.250 nan 0.000 0.429 157 I N 4.196 124.808 120.570 0.071 0.000 2.322 157 I HA -0.026 4.145 4.170 0.002 0.000 0.292 157 I C 1.381 177.543 176.117 0.075 0.000 1.060 157 I CA -0.294 61.069 61.300 0.105 0.000 1.309 157 I CB 0.844 38.934 38.000 0.150 0.000 1.415 157 I HN 0.546 nan 8.210 nan 0.000 0.492 158 V N 3.290 123.244 119.914 0.067 0.000 3.174 158 V HA 0.441 4.562 4.120 0.002 0.000 0.254 158 V C 0.783 176.900 176.094 0.039 0.000 1.120 158 V CA 0.463 62.790 62.300 0.046 0.000 1.114 158 V CB -0.144 31.702 31.823 0.038 0.000 0.756 158 V HN 0.678 nan 8.190 nan 0.000 0.467 159 A N 0.194 123.041 122.820 0.046 0.000 2.549 159 A HA 0.789 5.110 4.320 0.002 0.000 0.297 159 A C -0.762 176.842 177.584 0.033 0.000 1.061 159 A CA -0.689 51.366 52.037 0.030 0.000 0.690 159 A CB 1.914 20.924 19.000 0.017 0.000 1.287 159 A HN 0.296 nan 8.150 nan 0.000 0.402 160 K N 2.000 122.410 120.400 0.016 0.000 2.687 160 K HA 0.517 4.838 4.320 0.002 0.000 0.249 160 K C -1.486 175.099 176.600 -0.025 0.000 0.994 160 K CA -0.085 56.204 56.287 0.003 0.000 0.913 160 K CB 1.106 33.625 32.500 0.032 0.000 1.202 160 K HN 0.822 nan 8.250 nan 0.000 0.460 161 Q N 1.743 121.511 119.800 -0.053 0.000 2.345 161 Q HA 0.509 4.850 4.340 0.002 0.000 0.275 161 Q C -1.272 174.667 176.000 -0.102 0.000 1.063 161 Q CA -1.013 54.751 55.803 -0.064 0.000 0.819 161 Q CB 2.400 31.108 28.738 -0.049 0.000 1.356 161 Q HN 0.714 nan 8.270 nan 0.000 0.418 162 A N 0.897 123.652 122.820 -0.109 0.000 2.401 162 A HA 0.584 4.905 4.320 0.002 0.000 0.259 162 A C 0.275 177.778 177.584 -0.135 0.000 1.103 162 A CA 0.361 52.306 52.037 -0.152 0.000 0.789 162 A CB 0.246 19.157 19.000 -0.148 0.000 1.035 162 A HN 0.783 nan 8.150 nan 0.000 0.491 163 A N 2.198 124.920 122.820 -0.164 0.000 2.606 163 A HA 0.495 4.816 4.320 0.002 0.000 0.290 163 A C 0.381 177.897 177.584 -0.114 0.000 1.174 163 A CA 0.742 52.710 52.037 -0.115 0.000 0.958 163 A CB -0.500 18.445 19.000 -0.091 0.000 1.194 163 A HN 1.514 nan 8.150 nan 0.000 0.526 164 D N -2.323 117.966 120.400 -0.185 0.000 3.012 164 D HA -0.284 4.357 4.640 0.002 0.000 0.222 164 D C -0.045 176.252 176.300 -0.005 0.000 1.167 164 D CA 1.235 55.152 54.000 -0.137 0.000 0.854 164 D CB -2.186 38.581 40.800 -0.054 0.000 1.107 164 D HN 0.744 nan 8.370 nan 0.000 0.421 165 F N -1.770 118.145 119.950 -0.058 0.000 3.034 165 F HA -0.204 4.324 4.527 0.002 0.000 0.286 165 F C 0.544 176.332 175.800 -0.021 0.000 0.804 165 F CA 1.293 59.262 58.000 -0.052 0.000 1.161 165 F CB -1.928 37.060 39.000 -0.020 0.000 1.317 165 F HN 0.465 nan 8.300 nan 0.000 0.453 166 D N -1.051 119.428 120.400 0.131 0.000 2.498 166 D HA 0.426 5.067 4.640 0.002 0.000 0.247 166 D C 1.018 177.345 176.300 0.046 0.000 1.070 166 D CA -0.647 53.404 54.000 0.085 0.000 0.842 166 D CB 1.126 41.962 40.800 0.060 0.000 1.361 166 D HN 0.066 nan 8.370 nan 0.000 0.484 167 R N 1.772 122.297 120.500 0.041 0.000 2.075 167 R HA -0.087 4.254 4.340 0.002 0.000 0.232 167 R C 1.270 177.579 176.300 0.015 0.000 1.126 167 R CA 1.474 57.588 56.100 0.025 0.000 0.963 167 R CB 0.016 30.332 30.300 0.026 0.000 0.858 167 R HN 0.440 nan 8.270 nan 0.000 0.435 168 S N 0.650 116.360 115.700 0.016 0.000 2.368 168 S HA -0.118 4.353 4.470 0.002 0.000 0.224 168 S C 1.711 176.312 174.600 0.002 0.000 1.029 168 S CA 1.353 59.559 58.200 0.009 0.000 0.988 168 S CB -0.145 63.061 63.200 0.011 0.000 0.838 168 S HN 0.207 nan 8.310 nan 0.000 0.462 169 K N 1.601 122.001 120.400 0.001 0.000 2.097 169 K HA 0.045 4.366 4.320 0.002 0.000 0.205 169 K C 2.030 178.618 176.600 -0.019 0.000 1.050 169 K CA 1.222 57.503 56.287 -0.011 0.000 0.938 169 K CB -0.993 31.497 32.500 -0.016 0.000 0.718 169 K HN 0.288 nan 8.250 nan 0.000 0.442 170 G N 1.152 109.942 108.800 -0.016 0.000 2.476 170 G HA2 -0.283 3.678 3.960 0.002 0.000 0.218 170 G HA3 -0.283 3.678 3.960 0.002 0.000 0.218 170 G C 1.522 176.411 174.900 -0.018 0.000 1.164 170 G CA 1.072 46.158 45.100 -0.024 0.000 0.768 170 G HN 0.362 nan 8.290 nan 0.000 0.560 171 L N 1.145 122.363 121.223 -0.009 0.000 2.017 171 L HA -0.103 4.238 4.340 0.002 0.000 0.208 171 L C 3.273 180.138 176.870 -0.008 0.000 1.073 171 L CA 2.234 57.071 54.840 -0.005 0.000 0.745 171 L CB -0.275 41.784 42.059 -0.001 0.000 0.894 171 L HN 0.423 nan 8.230 nan 0.000 0.432 172 S N -1.504 114.191 115.700 -0.009 0.000 2.357 172 S HA -0.129 4.342 4.470 0.002 0.000 0.221 172 S C 1.852 176.444 174.600 -0.014 0.000 1.031 172 S CA 1.067 59.261 58.200 -0.010 0.000 0.982 172 S CB -0.878 62.316 63.200 -0.009 0.000 0.853 172 S HN 0.249 nan 8.310 nan 0.000 0.458 173 V N 1.861 121.763 119.914 -0.020 0.000 2.287 173 V HA -0.172 3.949 4.120 0.002 0.000 0.248 173 V C 2.690 178.771 176.094 -0.021 0.000 1.053 173 V CA 2.359 64.644 62.300 -0.026 0.000 1.027 173 V CB -0.840 30.959 31.823 -0.040 0.000 0.646 173 V HN 0.492 nan 8.190 nan 0.000 0.447 174 M N -0.033 119.556 119.600 -0.020 0.000 2.175 174 M HA -0.143 4.338 4.480 0.002 0.000 0.264 174 M C 1.954 178.250 176.300 -0.007 0.000 1.063 174 M CA 1.705 56.997 55.300 -0.013 0.000 1.119 174 M CB -0.590 32.003 32.600 -0.011 0.000 1.377 174 M HN 0.368 nan 8.290 nan 0.000 0.415 175 E N -0.246 119.950 120.200 -0.006 0.000 2.070 175 E HA -0.242 4.109 4.350 0.002 0.000 0.197 175 E C 1.715 178.313 176.600 -0.003 0.000 1.004 175 E CA 1.566 57.965 56.400 -0.003 0.000 0.805 175 E CB -0.280 29.418 29.700 -0.003 0.000 0.744 175 E HN 0.553 nan 8.360 nan 0.000 0.451 176 N N 0.587 119.283 118.700 -0.006 0.000 2.104 176 N HA -0.144 4.598 4.740 0.002 0.000 0.190 176 N C 1.860 177.368 175.510 -0.004 0.000 1.024 176 N CA 0.996 54.043 53.050 -0.006 0.000 0.853 176 N CB -0.213 38.269 38.487 -0.009 0.000 1.008 176 N HN 0.211 nan 8.380 nan 0.000 0.424 177 I N 0.616 121.183 120.570 -0.004 0.000 2.286 177 I HA -0.174 3.997 4.170 0.002 0.000 0.245 177 I C 1.945 178.064 176.117 0.004 0.000 1.104 177 I CA 0.603 61.903 61.300 -0.001 0.000 1.397 177 I CB -0.198 37.800 38.000 -0.002 0.000 1.072 177 I HN 0.045 nan 8.210 nan 0.000 0.417 178 L N 0.173 121.398 121.223 0.004 0.000 2.042 178 L HA -0.278 4.063 4.340 0.002 0.000 0.210 178 L C 2.650 179.523 176.870 0.006 0.000 1.076 178 L CA 1.604 56.448 54.840 0.006 0.000 0.749 178 L CB -0.665 41.397 42.059 0.006 0.000 0.893 178 L HN 0.326 nan 8.230 nan 0.000 0.432 179 Q N -0.485 119.317 119.800 0.003 0.000 2.084 179 Q HA -0.162 4.179 4.340 0.002 0.000 0.202 179 Q C 2.342 178.344 176.000 0.004 0.000 0.978 179 Q CA 1.582 57.387 55.803 0.003 0.000 0.844 179 Q CB -0.215 28.524 28.738 0.001 0.000 0.898 179 Q HN 0.578 nan 8.270 nan 0.000 0.426 180 A N 0.020 122.842 122.820 0.004 0.000 2.123 180 A HA -0.032 4.289 4.320 0.002 0.000 0.214 180 A C 0.626 178.215 177.584 0.007 0.000 1.152 180 A CA 0.569 52.609 52.037 0.004 0.000 0.728 180 A CB 0.432 19.434 19.000 0.003 0.000 0.814 180 A HN 0.121 nan 8.150 nan 0.000 0.464 181 Q N -0.508 119.297 119.800 0.009 0.000 2.490 181 Q HA 0.234 4.575 4.340 0.002 0.000 0.255 181 Q C -2.418 173.589 176.000 0.012 0.000 0.997 181 Q CA -1.688 54.123 55.803 0.012 0.000 0.709 181 Q CB 1.899 30.646 28.738 0.015 0.000 1.255 181 Q HN 0.288 nan 8.270 nan 0.000 0.486 182 P HA -0.050 nan 4.420 nan 0.000 0.229 182 P C -0.299 177.008 177.300 0.012 0.000 1.160 182 P CA 0.616 63.722 63.100 0.010 0.000 0.777 182 P CB 0.688 32.393 31.700 0.009 0.000 0.814 183 K N 0.769 121.177 120.400 0.014 0.000 2.507 183 K HA 0.531 4.853 4.320 0.002 0.000 0.253 183 K C -0.472 176.140 176.600 0.020 0.000 0.969 183 K CA -0.395 55.901 56.287 0.015 0.000 0.908 183 K CB 1.585 34.094 32.500 0.014 0.000 1.127 183 K HN 0.024 nan 8.250 nan 0.000 0.437 184 I N 2.008 122.591 120.570 0.022 0.000 2.499 184 I HA 0.171 4.342 4.170 0.002 0.000 0.288 184 I C 0.089 176.224 176.117 0.030 0.000 1.048 184 I CA -0.521 60.797 61.300 0.030 0.000 1.062 184 I CB 2.110 40.128 38.000 0.031 0.000 1.238 184 I HN 0.579 nan 8.210 nan 0.000 0.426 185 D N 4.350 124.771 120.400 0.035 0.000 2.380 185 D HA 0.299 4.940 4.640 0.002 0.000 0.212 185 D C 0.380 176.706 176.300 0.044 0.000 1.021 185 D CA 0.530 54.548 54.000 0.030 0.000 0.884 185 D CB 1.406 42.217 40.800 0.017 0.000 1.001 185 D HN 0.558 nan 8.370 nan 0.000 0.506 186 A N 0.271 123.131 122.820 0.067 0.000 2.604 186 A HA 0.573 4.894 4.320 0.002 0.000 0.295 186 A C -1.489 176.166 177.584 0.119 0.000 1.067 186 A CA -0.516 51.580 52.037 0.098 0.000 0.683 186 A CB 1.845 20.913 19.000 0.113 0.000 1.281 186 A HN -0.111 nan 8.150 nan 0.000 0.407 187 V N 1.481 121.475 119.914 0.132 0.000 2.577 187 V HA 0.532 4.653 4.120 0.002 0.000 0.303 187 V C -1.261 174.941 176.094 0.179 0.000 1.042 187 V CA -0.343 62.028 62.300 0.118 0.000 0.872 187 V CB 1.540 33.399 31.823 0.061 0.000 0.998 187 V HN 0.868 nan 8.190 nan 0.000 0.423 188 F N 5.099 125.013 119.950 -0.061 0.000 2.385 188 F HA 0.810 5.338 4.527 0.002 0.000 0.360 188 F C 0.268 175.961 175.800 -0.177 0.000 1.122 188 F CA -1.238 56.661 58.000 -0.168 0.000 1.090 188 F CB 0.949 39.612 39.000 -0.563 0.000 1.150 188 F HN 0.569 nan 8.300 nan 0.000 0.472 189 A N 5.830 128.384 122.820 -0.443 0.000 2.276 189 A HA 0.359 4.680 4.320 0.002 0.000 0.316 189 A C 0.540 177.654 177.584 -0.784 0.000 1.229 189 A CA -0.524 51.206 52.037 -0.512 0.000 0.851 189 A CB 0.757 19.645 19.000 -0.187 0.000 1.165 189 A HN 0.901 nan 8.150 nan 0.000 0.513 190 Q N 0.728 120.074 119.800 -0.757 0.000 2.488 190 Q HA -0.060 4.281 4.340 0.002 0.000 0.211 190 Q C 0.198 176.147 176.000 -0.084 0.000 0.967 190 Q CA 0.727 56.182 55.803 -0.580 0.000 0.926 190 Q CB -0.022 28.463 28.738 -0.423 0.000 0.992 190 Q HN 0.853 nan 8.270 nan 0.000 0.506 191 N N -1.865 116.837 118.700 0.003 0.000 2.825 191 N HA 0.030 4.771 4.740 0.002 0.000 0.253 191 N C -0.506 175.017 175.510 0.022 0.000 1.426 191 N CA -0.478 52.595 53.050 0.037 0.000 0.851 191 N CB 0.734 39.171 38.487 -0.082 0.000 1.470 191 N HN -0.343 nan 8.380 nan 0.000 0.517 192 D N 0.112 120.521 120.400 0.014 0.000 2.178 192 D HA -0.096 4.545 4.640 0.002 0.000 0.201 192 D C 1.067 177.374 176.300 0.010 0.000 0.980 192 D CA 1.188 55.196 54.000 0.013 0.000 0.842 192 D CB 0.270 41.075 40.800 0.009 0.000 0.948 192 D HN 0.532 nan 8.370 nan 0.000 0.472 193 E N 0.261 120.468 120.200 0.013 0.000 2.051 193 E HA -0.099 4.252 4.350 0.002 0.000 0.192 193 E C 2.269 178.884 176.600 0.024 0.000 0.991 193 E CA 0.578 56.993 56.400 0.026 0.000 0.799 193 E CB -0.246 29.480 29.700 0.043 0.000 0.748 193 E HN 0.410 nan 8.360 nan 0.000 0.449 194 M N 0.256 119.872 119.600 0.026 0.000 2.159 194 M HA -0.124 4.357 4.480 0.002 0.000 0.263 194 M C 2.431 178.720 176.300 -0.018 0.000 1.063 194 M CA 1.431 56.729 55.300 -0.003 0.000 1.110 194 M CB -0.374 32.208 32.600 -0.030 0.000 1.374 194 M HN 0.040 nan 8.290 nan 0.000 0.411 195 A N 0.736 123.547 122.820 -0.016 0.000 1.908 195 A HA -0.141 4.180 4.320 0.002 0.000 0.218 195 A C 2.097 179.682 177.584 0.002 0.000 1.181 195 A CA 1.517 53.548 52.037 -0.009 0.000 0.627 195 A CB -0.918 18.085 19.000 0.006 0.000 0.818 195 A HN 0.457 nan 8.150 nan 0.000 0.445 196 L N -0.804 120.423 121.223 0.006 0.000 2.093 196 L HA -0.058 4.283 4.340 0.002 0.000 0.208 196 L C 2.811 179.685 176.870 0.007 0.000 1.085 196 L CA 0.937 55.782 54.840 0.009 0.000 0.755 196 L CB -0.679 41.386 42.059 0.010 0.000 0.904 196 L HN 0.476 nan 8.230 nan 0.000 0.435 197 G N -0.373 108.430 108.800 0.005 0.000 2.418 197 G HA2 -0.240 3.721 3.960 0.002 0.000 0.217 197 G HA3 -0.240 3.721 3.960 0.002 0.000 0.217 197 G C 1.797 176.696 174.900 -0.000 0.000 1.158 197 G CA 0.773 45.875 45.100 0.003 0.000 0.771 197 G HN 0.443 nan 8.290 nan 0.000 0.545 198 A N 0.894 123.711 122.820 -0.004 0.000 1.883 198 A HA -0.033 4.289 4.320 0.002 0.000 0.217 198 A C 2.403 179.990 177.584 0.005 0.000 1.186 198 A CA 1.436 53.470 52.037 -0.004 0.000 0.624 198 A CB -0.438 18.556 19.000 -0.009 0.000 0.822 198 A HN 0.380 nan 8.150 nan 0.000 0.444 199 I N -0.477 120.098 120.570 0.008 0.000 2.208 199 I HA -0.331 3.840 4.170 0.002 0.000 0.245 199 I C 2.502 178.625 176.117 0.010 0.000 1.097 199 I CA 1.841 63.149 61.300 0.012 0.000 1.363 199 I CB -0.276 37.733 38.000 0.014 0.000 1.051 199 I HN 0.339 nan 8.210 nan 0.000 0.413 200 K N 0.751 121.155 120.400 0.008 0.000 2.032 200 K HA -0.180 4.141 4.320 0.002 0.000 0.209 200 K C 2.274 178.878 176.600 0.006 0.000 1.048 200 K CA 1.659 57.951 56.287 0.007 0.000 0.927 200 K CB -0.366 32.137 32.500 0.006 0.000 0.712 200 K HN 0.322 nan 8.250 nan 0.000 0.441 201 A N 1.365 124.187 122.820 0.005 0.000 1.902 201 A HA -0.161 4.160 4.320 0.002 0.000 0.217 201 A C 2.155 179.743 177.584 0.006 0.000 1.181 201 A CA 1.392 53.432 52.037 0.004 0.000 0.623 201 A CB -0.631 18.369 19.000 0.001 0.000 0.818 201 A HN 0.196 nan 8.150 nan 0.000 0.443 202 I N -0.510 120.065 120.570 0.009 0.000 2.179 202 I HA -0.259 3.912 4.170 0.002 0.000 0.242 202 I C 2.501 178.625 176.117 0.011 0.000 1.088 202 I CA 1.655 62.962 61.300 0.011 0.000 1.357 202 I CB -0.424 37.586 38.000 0.016 0.000 1.051 202 I HN 0.410 nan 8.210 nan 0.000 0.409 203 E N 0.877 121.083 120.200 0.010 0.000 2.077 203 E HA -0.222 4.129 4.350 0.002 0.000 0.193 203 E C 2.338 178.943 176.600 0.008 0.000 0.989 203 E CA 1.298 57.704 56.400 0.010 0.000 0.800 203 E CB -0.226 29.479 29.700 0.009 0.000 0.746 203 E HN 0.525 nan 8.360 nan 0.000 0.452 204 A N 1.348 124.172 122.820 0.007 0.000 1.933 204 A HA -0.067 4.254 4.320 0.002 0.000 0.218 204 A C 2.295 179.882 177.584 0.006 0.000 1.175 204 A CA 1.534 53.575 52.037 0.006 0.000 0.628 204 A CB -0.442 18.561 19.000 0.005 0.000 0.814 204 A HN 0.275 nan 8.150 nan 0.000 0.444 205 A N -0.780 122.044 122.820 0.006 0.000 2.235 205 A HA 0.120 4.441 4.320 0.002 0.000 0.208 205 A C 0.745 178.333 177.584 0.007 0.000 1.172 205 A CA 0.532 52.573 52.037 0.006 0.000 0.786 205 A CB -0.541 18.463 19.000 0.007 0.000 0.804 205 A HN 0.558 nan 8.150 nan 0.000 0.479 206 N N -0.011 118.694 118.700 0.008 0.000 2.727 206 N HA -0.133 4.608 4.740 0.002 0.000 0.249 206 N C -0.780 174.735 175.510 0.009 0.000 1.048 206 N CA 0.715 53.770 53.050 0.008 0.000 0.714 206 N CB -0.663 37.828 38.487 0.007 0.000 0.959 206 N HN 0.455 nan 8.380 nan 0.000 0.544 207 R N 1.639 122.145 120.500 0.011 0.000 2.198 207 R HA 0.253 4.594 4.340 0.002 0.000 0.339 207 R C 0.963 177.271 176.300 0.014 0.000 1.020 207 R CA -0.005 56.102 56.100 0.012 0.000 0.864 207 R CB 0.860 31.167 30.300 0.013 0.000 1.105 207 R HN 0.359 nan 8.270 nan 0.000 0.463 208 Q N -0.152 119.656 119.800 0.013 0.000 0.567 208 Q HA -0.202 4.139 4.340 0.002 0.000 0.319 208 Q C 0.215 176.225 176.000 0.017 0.000 1.079 208 Q CA 1.104 56.916 55.803 0.014 0.000 0.350 208 Q CB -0.963 27.784 28.738 0.016 0.000 5.449 208 Q HN 0.853 nan 8.270 nan 0.000 0.341 209 G N 0.361 109.172 108.800 0.018 0.000 4.699 209 G HA2 0.532 4.493 3.960 0.002 0.000 0.308 209 G HA3 0.532 4.493 3.960 0.002 0.000 0.308 209 G C -0.218 174.698 174.900 0.027 0.000 1.399 209 G CA -0.377 44.736 45.100 0.021 0.000 1.221 209 G HN 0.319 nan 8.290 nan 0.000 0.596 210 I N 1.482 122.070 120.570 0.031 0.000 2.556 210 I HA 0.078 4.249 4.170 0.002 0.000 0.284 210 I C 0.157 176.306 176.117 0.054 0.000 1.114 210 I CA -0.380 60.944 61.300 0.040 0.000 1.418 210 I CB 1.131 39.154 38.000 0.039 0.000 1.394 210 I HN 0.058 nan 8.210 nan 0.000 0.552 211 I N 7.457 128.068 120.570 0.068 0.000 2.371 211 I HA 0.201 4.373 4.170 0.002 0.000 0.290 211 I C 0.100 176.289 176.117 0.120 0.000 1.028 211 I CA -0.205 61.155 61.300 0.100 0.000 1.345 211 I CB 1.116 39.181 38.000 0.109 0.000 1.407 211 I HN 0.151 nan 8.210 nan 0.000 0.501 212 V N 7.584 127.570 119.914 0.120 0.000 2.448 212 V HA 0.460 4.581 4.120 0.002 0.000 0.295 212 V C -0.063 176.113 176.094 0.137 0.000 1.025 212 V CA -0.667 61.702 62.300 0.115 0.000 0.859 212 V CB 2.386 34.251 31.823 0.071 0.000 0.988 212 V HN 0.424 nan 8.190 nan 0.000 0.431 213 V N 4.223 124.249 119.914 0.186 0.000 2.487 213 V HA 0.798 4.920 4.120 0.002 0.000 0.298 213 V C 0.650 176.892 176.094 0.247 0.000 1.028 213 V CA -0.044 62.378 62.300 0.203 0.000 0.860 213 V CB 1.556 33.551 31.823 0.287 0.000 0.991 213 V HN 0.944 nan 8.190 nan 0.000 0.427 214 G N 2.470 111.364 108.800 0.157 0.000 2.702 214 G HA2 0.741 4.703 3.960 0.002 0.000 0.254 214 G HA3 0.741 4.703 3.960 0.002 0.000 0.254 214 G C -1.621 173.434 174.900 0.259 0.000 1.380 214 G CA -0.451 44.737 45.100 0.148 0.000 1.042 214 G HN 0.451 nan 8.290 nan 0.000 0.557 215 F N -0.740 119.222 119.950 0.020 0.000 2.651 215 F HA 0.464 4.992 4.527 0.002 0.000 0.329 215 F C -0.415 175.335 175.800 -0.083 0.000 1.186 215 F CA -0.553 57.455 58.000 0.014 0.000 1.046 215 F CB 2.181 41.205 39.000 0.041 0.000 1.296 215 F HN 0.526 nan 8.300 nan 0.000 0.497 216 D N 2.383 122.761 120.400 -0.036 0.000 3.577 216 D HA -0.006 4.635 4.640 0.002 0.000 0.184 216 D C 0.964 177.271 176.300 0.012 0.000 0.467 216 D CA 1.081 55.096 54.000 0.025 0.000 0.751 216 D CB -1.019 39.793 40.800 0.019 0.000 1.577 216 D HN 1.156 nan 8.370 nan 0.000 0.505 217 G N 1.499 110.277 108.800 -0.037 0.000 2.225 217 G HA2 -0.195 3.766 3.960 0.002 0.000 0.264 217 G HA3 -0.195 3.766 3.960 0.002 0.000 0.264 217 G C 0.399 175.293 174.900 -0.008 0.000 1.060 217 G CA 1.326 46.401 45.100 -0.041 0.000 0.833 217 G HN 0.909 nan 8.290 nan 0.000 0.498 218 T N -2.751 111.810 114.554 0.012 0.000 2.795 218 T HA 0.410 4.761 4.350 0.002 0.000 0.314 218 T C 1.324 176.021 174.700 -0.005 0.000 1.069 218 T CA 0.674 62.782 62.100 0.013 0.000 1.071 218 T CB 1.249 70.132 68.868 0.025 0.000 0.988 218 T HN 0.382 nan 8.240 nan 0.000 0.543 219 E N 0.731 120.926 120.200 -0.008 0.000 2.085 219 E HA -0.175 4.176 4.350 0.002 0.000 0.194 219 E C 1.751 178.347 176.600 -0.007 0.000 0.994 219 E CA 1.458 57.851 56.400 -0.011 0.000 0.801 219 E CB -0.122 29.571 29.700 -0.011 0.000 0.743 219 E HN 0.666 nan 8.360 nan 0.000 0.453 220 D N 0.510 120.909 120.400 -0.001 0.000 2.149 220 D HA -0.148 4.493 4.640 0.002 0.000 0.198 220 D C 1.859 178.158 176.300 -0.001 0.000 0.990 220 D CA 1.296 55.296 54.000 0.001 0.000 0.839 220 D CB -0.232 40.572 40.800 0.006 0.000 0.948 220 D HN 0.182 nan 8.370 nan 0.000 0.460 221 A N 0.651 123.469 122.820 -0.003 0.000 1.873 221 A HA -0.095 4.227 4.320 0.002 0.000 0.215 221 A C 2.407 179.982 177.584 -0.015 0.000 1.186 221 A CA 0.809 52.842 52.037 -0.007 0.000 0.616 221 A CB -0.720 18.274 19.000 -0.010 0.000 0.823 221 A HN 0.196 nan 8.150 nan 0.000 0.442 222 L N -0.622 120.589 121.223 -0.020 0.000 2.046 222 L HA -0.194 4.148 4.340 0.002 0.000 0.208 222 L C 2.628 179.487 176.870 -0.017 0.000 1.077 222 L CA 1.903 56.728 54.840 -0.025 0.000 0.747 222 L CB -0.529 41.514 42.059 -0.026 0.000 0.896 222 L HN 0.470 nan 8.230 nan 0.000 0.432 223 K N 0.618 121.011 120.400 -0.011 0.000 2.063 223 K HA -0.207 4.114 4.320 0.002 0.000 0.208 223 K C 2.144 178.741 176.600 -0.004 0.000 1.048 223 K CA 1.438 57.721 56.287 -0.007 0.000 0.928 223 K CB -0.076 32.422 32.500 -0.004 0.000 0.713 223 K HN 0.276 nan 8.250 nan 0.000 0.442 224 A N 1.127 123.945 122.820 -0.004 0.000 1.933 224 A HA -0.118 4.203 4.320 0.002 0.000 0.218 224 A C 2.043 179.627 177.584 -0.000 0.000 1.175 224 A CA 1.345 53.382 52.037 0.001 0.000 0.628 224 A CB -0.466 18.536 19.000 0.003 0.000 0.814 224 A HN 0.342 nan 8.150 nan 0.000 0.444 225 I N -0.669 119.895 120.570 -0.009 0.000 2.252 225 I HA -0.245 3.926 4.170 0.002 0.000 0.245 225 I C 2.407 178.520 176.117 -0.007 0.000 1.102 225 I CA 1.463 62.755 61.300 -0.013 0.000 1.385 225 I CB -0.289 37.691 38.000 -0.032 0.000 1.064 225 I HN 0.280 nan 8.210 nan 0.000 0.414 226 K N 0.799 121.194 120.400 -0.008 0.000 2.103 226 K HA -0.195 4.126 4.320 0.002 0.000 0.207 226 K C 1.803 178.404 176.600 0.001 0.000 1.048 226 K CA 1.437 57.721 56.287 -0.005 0.000 0.930 226 K CB -0.132 32.364 32.500 -0.006 0.000 0.716 226 K HN 0.367 nan 8.250 nan 0.000 0.444 227 E N -0.654 119.548 120.200 0.002 0.000 2.427 227 E HA -0.022 4.329 4.350 0.002 0.000 0.196 227 E C 0.838 177.444 176.600 0.010 0.000 1.028 227 E CA 0.382 56.785 56.400 0.006 0.000 0.864 227 E CB 0.276 29.979 29.700 0.005 0.000 0.813 227 E HN 0.505 nan 8.360 nan 0.000 0.514 228 G N 1.516 110.324 108.800 0.012 0.000 2.143 228 G HA2 -0.344 3.618 3.960 0.002 0.000 0.249 228 G HA3 -0.344 3.618 3.960 0.002 0.000 0.249 228 G C 0.846 175.760 174.900 0.023 0.000 0.981 228 G CA 0.676 45.788 45.100 0.019 0.000 0.665 228 G HN 0.241 nan 8.290 nan 0.000 0.528 229 K N -1.125 119.287 120.400 0.019 0.000 2.186 229 K HA 0.305 4.626 4.320 0.002 0.000 0.202 229 K C 1.329 177.946 176.600 0.027 0.000 1.052 229 K CA 0.716 57.015 56.287 0.021 0.000 0.965 229 K CB 0.281 32.790 32.500 0.015 0.000 0.746 229 K HN 0.487 nan 8.250 nan 0.000 0.457 230 M N -0.379 119.235 119.600 0.023 0.000 2.383 230 M HA 0.262 4.743 4.480 0.002 0.000 0.325 230 M C 0.051 176.368 176.300 0.029 0.000 1.092 230 M CA -0.243 55.073 55.300 0.028 0.000 0.961 230 M CB 1.938 34.545 32.600 0.012 0.000 1.672 230 M HN 0.041 nan 8.290 nan 0.000 0.438 231 A N 3.516 126.369 122.820 0.055 0.000 1.935 231 A HA 0.632 4.953 4.320 0.002 0.000 0.214 231 A C 0.589 178.138 177.584 -0.057 0.000 1.178 231 A CA 1.138 53.224 52.037 0.083 0.000 0.640 231 A CB 0.002 19.141 19.000 0.233 0.000 0.825 231 A HN 0.903 nan 8.150 nan 0.000 0.447 232 A N -2.772 119.968 122.820 -0.132 0.000 2.601 232 A HA 0.637 4.958 4.320 0.002 0.000 0.291 232 A C -0.552 176.929 177.584 -0.171 0.000 1.075 232 A CA 0.302 52.147 52.037 -0.320 0.000 0.671 232 A CB 0.564 19.052 19.000 -0.853 0.000 1.277 232 A HN 0.482 nan 8.150 nan 0.000 0.417 233 T N 0.363 114.804 114.554 -0.190 0.000 2.883 233 T HA 0.558 4.909 4.350 0.002 0.000 0.301 233 T C -1.404 173.154 174.700 -0.237 0.000 1.158 233 T CA -0.460 61.556 62.100 -0.140 0.000 1.007 233 T CB 0.738 69.549 68.868 -0.095 0.000 1.186 233 T HN 0.598 nan 8.240 nan 0.000 0.499 234 I N 3.645 123.999 120.570 -0.361 0.000 2.291 234 I HA 0.415 4.586 4.170 0.002 0.000 0.292 234 I C 0.986 176.763 176.117 -0.567 0.000 1.064 234 I CA -0.801 60.157 61.300 -0.571 0.000 1.269 234 I CB -0.024 37.365 38.000 -1.018 0.000 1.418 234 I HN 0.761 nan 8.210 nan 0.000 0.485 235 A N 7.601 130.235 122.820 -0.309 0.000 2.450 235 A HA 0.371 4.692 4.320 0.002 0.000 0.255 235 A C 0.430 177.922 177.584 -0.153 0.000 1.096 235 A CA -0.217 51.706 52.037 -0.189 0.000 0.778 235 A CB 0.400 19.330 19.000 -0.117 0.000 1.031 235 A HN 0.761 nan 8.150 nan 0.000 0.494 236 Q N 0.643 120.416 119.800 -0.046 0.000 2.207 236 Q HA 0.418 4.759 4.340 0.002 0.000 0.237 236 Q C -0.744 175.291 176.000 0.058 0.000 0.998 236 Q CA -0.629 55.215 55.803 0.068 0.000 0.951 236 Q CB 1.112 30.007 28.738 0.263 0.000 1.213 236 Q HN 0.789 nan 8.270 nan 0.000 0.499 237 Q N 0.949 120.778 119.800 0.049 0.000 2.851 237 Q HA 0.190 4.532 4.340 0.002 0.000 0.331 237 Q C -1.933 174.012 176.000 -0.090 0.000 0.979 237 Q CA -1.543 54.243 55.803 -0.027 0.000 0.955 237 Q CB 0.991 29.711 28.738 -0.031 0.000 1.298 237 Q HN 0.377 nan 8.270 nan 0.000 0.432 238 P HA -0.238 nan 4.420 nan 0.000 0.215 238 P C 1.060 178.183 177.300 -0.296 0.000 1.153 238 P CA 1.432 64.240 63.100 -0.487 0.000 0.853 238 P CB 0.357 31.381 31.700 -1.127 0.000 0.788 239 A N -0.215 122.474 122.820 -0.218 0.000 1.930 239 A HA -0.149 4.172 4.320 0.002 0.000 0.217 239 A C 2.225 179.745 177.584 -0.108 0.000 1.175 239 A CA 1.433 53.382 52.037 -0.148 0.000 0.627 239 A CB -1.599 17.332 19.000 -0.115 0.000 0.815 239 A HN 0.175 nan 8.150 nan 0.000 0.443 240 L N -0.565 120.601 121.223 -0.096 0.000 2.083 240 L HA -0.097 4.245 4.340 0.002 0.000 0.209 240 L C 2.418 179.243 176.870 -0.076 0.000 1.083 240 L CA 1.929 56.724 54.840 -0.074 0.000 0.752 240 L CB -0.529 41.492 42.059 -0.063 0.000 0.899 240 L HN 0.433 nan 8.230 nan 0.000 0.433 241 M N -1.066 118.485 119.600 -0.081 0.000 2.117 241 M HA -0.136 4.345 4.480 0.002 0.000 0.262 241 M C 2.135 178.396 176.300 -0.064 0.000 1.065 241 M CA 1.808 57.068 55.300 -0.067 0.000 1.114 241 M CB -1.054 31.523 32.600 -0.038 0.000 1.361 241 M HN 0.459 nan 8.290 nan 0.000 0.408 242 G N -1.022 107.734 108.800 -0.074 0.000 2.408 242 G HA2 -0.199 3.762 3.960 0.002 0.000 0.217 242 G HA3 -0.199 3.762 3.960 0.002 0.000 0.217 242 G C 1.610 176.472 174.900 -0.063 0.000 1.150 242 G CA 1.122 46.185 45.100 -0.061 0.000 0.776 242 G HN 0.435 nan 8.290 nan 0.000 0.542 243 S N -0.036 115.625 115.700 -0.065 0.000 2.345 243 S HA 0.002 4.473 4.470 0.002 0.000 0.220 243 S C 2.444 177.007 174.600 -0.061 0.000 1.031 243 S CA 0.960 59.125 58.200 -0.058 0.000 0.996 243 S CB -0.319 62.849 63.200 -0.052 0.000 0.882 243 S HN 0.316 nan 8.310 nan 0.000 0.445 244 L N 0.928 122.113 121.223 -0.064 0.000 2.079 244 L HA -0.081 4.260 4.340 0.002 0.000 0.210 244 L C 2.715 179.543 176.870 -0.070 0.000 1.081 244 L CA 1.206 56.005 54.840 -0.068 0.000 0.752 244 L CB -1.012 40.998 42.059 -0.081 0.000 0.896 244 L HN 0.486 nan 8.230 nan 0.000 0.433 245 G N -0.483 108.275 108.800 -0.070 0.000 2.446 245 G HA2 -0.212 3.749 3.960 0.002 0.000 0.217 245 G HA3 -0.212 3.749 3.960 0.002 0.000 0.217 245 G C 1.565 176.409 174.900 -0.093 0.000 1.168 245 G CA 1.008 46.066 45.100 -0.070 0.000 0.771 245 G HN 0.211 nan 8.290 nan 0.000 0.551 246 V N 0.637 120.487 119.914 -0.107 0.000 2.358 246 V HA -0.144 3.977 4.120 0.002 0.000 0.246 246 V C 2.555 178.552 176.094 -0.162 0.000 1.047 246 V CA 2.193 64.392 62.300 -0.168 0.000 1.035 246 V CB -0.427 31.303 31.823 -0.155 0.000 0.658 246 V HN 0.568 nan 8.190 nan 0.000 0.452 247 E N -0.288 119.856 120.200 -0.093 0.000 2.085 247 E HA -0.249 4.102 4.350 0.002 0.000 0.194 247 E C 2.267 178.845 176.600 -0.037 0.000 0.994 247 E CA 1.522 57.889 56.400 -0.054 0.000 0.801 247 E CB -0.052 29.625 29.700 -0.038 0.000 0.743 247 E HN 0.361 nan 8.360 nan 0.000 0.453 248 M N 0.108 119.684 119.600 -0.039 0.000 2.254 248 M HA -0.020 4.461 4.480 0.002 0.000 0.265 248 M C 2.377 178.687 176.300 0.016 0.000 1.066 248 M CA 1.204 56.500 55.300 -0.005 0.000 1.123 248 M CB -1.009 31.580 32.600 -0.017 0.000 1.388 248 M HN 0.210 nan 8.290 nan 0.000 0.425 249 A N 0.479 123.271 122.820 -0.047 0.000 1.883 249 A HA -0.237 4.084 4.320 0.002 0.000 0.217 249 A C 1.966 179.554 177.584 0.008 0.000 1.186 249 A CA 2.378 54.386 52.037 -0.049 0.000 0.624 249 A CB -1.022 17.884 19.000 -0.157 0.000 0.822 249 A HN 0.467 nan 8.150 nan 0.000 0.444 250 D N -0.587 119.772 120.400 -0.067 0.000 2.087 250 D HA -0.185 4.456 4.640 0.002 0.000 0.192 250 D C 1.930 178.297 176.300 0.113 0.000 0.993 250 D CA 1.940 55.973 54.000 0.055 0.000 0.828 250 D CB -0.160 40.675 40.800 0.058 0.000 0.968 250 D HN 0.448 nan 8.370 nan 0.000 0.448 251 K N -1.133 119.315 120.400 0.080 0.000 2.074 251 K HA -0.235 4.086 4.320 0.002 0.000 0.209 251 K C 2.261 178.911 176.600 0.084 0.000 1.048 251 K CA 1.451 57.781 56.287 0.072 0.000 0.926 251 K CB -0.450 32.084 32.500 0.057 0.000 0.713 251 K HN 0.323 nan 8.250 nan 0.000 0.444 252 Y N 1.566 121.874 120.300 0.013 0.000 2.145 252 Y HA -0.198 4.354 4.550 0.002 0.000 0.286 252 Y C 1.831 177.749 175.900 0.030 0.000 1.145 252 Y CA 1.432 59.542 58.100 0.017 0.000 1.148 252 Y CB -0.144 38.321 38.460 0.009 0.000 0.981 252 Y HN -0.061 nan 8.280 nan 0.000 0.507 253 L N 0.076 121.404 121.223 0.175 0.000 2.131 253 L HA -0.228 4.113 4.340 0.002 0.000 0.210 253 L C 2.024 178.905 176.870 0.019 0.000 1.092 253 L CA 1.535 56.443 54.840 0.114 0.000 0.759 253 L CB -0.473 41.707 42.059 0.201 0.000 0.903 253 L HN 0.149 nan 8.230 nan 0.000 0.435 254 K N -0.045 120.368 120.400 0.023 0.000 2.525 254 K HA 0.068 4.389 4.320 0.002 0.000 0.192 254 K C 1.283 177.851 176.600 -0.053 0.000 1.029 254 K CA 0.589 56.876 56.287 -0.001 0.000 1.029 254 K CB 0.101 32.615 32.500 0.023 0.000 0.814 254 K HN 0.428 nan 8.250 nan 0.000 0.503 255 G N 1.650 110.373 108.800 -0.127 0.000 2.176 255 G HA2 -0.271 3.690 3.960 0.002 0.000 0.253 255 G HA3 -0.271 3.690 3.960 0.002 0.000 0.253 255 G C -0.358 174.465 174.900 -0.129 0.000 0.979 255 G CA -0.109 44.891 45.100 -0.167 0.000 0.641 255 G HN 0.393 nan 8.290 nan 0.000 0.530 256 E N 0.191 120.341 120.200 -0.084 0.000 2.373 256 E HA 0.474 4.825 4.350 0.002 0.000 0.263 256 E C 0.398 176.982 176.600 -0.026 0.000 1.073 256 E CA -0.496 55.881 56.400 -0.038 0.000 0.894 256 E CB 0.639 30.336 29.700 -0.006 0.000 1.008 256 E HN 0.134 nan 8.360 nan 0.000 0.420 257 K N 2.957 123.356 120.400 -0.002 0.000 2.322 257 K HA 0.209 4.530 4.320 0.002 0.000 0.283 257 K C -0.717 175.912 176.600 0.048 0.000 1.042 257 K CA -0.046 56.257 56.287 0.026 0.000 0.958 257 K CB 0.041 32.554 32.500 0.022 0.000 0.984 257 K HN 0.528 nan 8.250 nan 0.000 0.473 258 I N 0.775 121.395 120.570 0.083 0.000 2.910 258 I HA 0.677 4.848 4.170 0.002 0.000 0.310 258 I C -2.311 173.848 176.117 0.070 0.000 1.043 258 I CA -3.021 58.325 61.300 0.077 0.000 1.053 258 I CB 1.850 39.911 38.000 0.102 0.000 1.242 258 I HN 0.432 nan 8.210 nan 0.000 0.452 259 P HA 0.149 nan 4.420 nan 0.000 0.272 259 P C -0.371 176.972 177.300 0.073 0.000 1.230 259 P CA -0.163 62.968 63.100 0.052 0.000 0.788 259 P CB 0.392 32.101 31.700 0.016 0.000 0.949 260 N N 0.724 119.490 118.700 0.109 0.000 2.392 260 N HA 0.017 4.758 4.740 0.002 0.000 0.177 260 N C -0.500 175.151 175.510 0.235 0.000 1.066 260 N CA 0.352 53.487 53.050 0.142 0.000 0.895 260 N CB -0.143 38.423 38.487 0.132 0.000 0.988 260 N HN 0.356 nan 8.380 nan 0.000 0.457 261 F N 0.392 120.378 119.950 0.060 0.000 2.574 261 F HA 0.622 5.150 4.527 0.001 0.000 0.313 261 F C -1.773 174.041 175.800 0.023 0.000 1.130 261 F CA -1.509 56.527 58.000 0.060 0.000 0.936 261 F CB 1.426 40.477 39.000 0.085 0.000 1.219 261 F HN -0.153 nan 8.300 nan 0.000 0.445 262 I N 7.826 127.745 120.570 -1.085 0.000 2.468 262 I HA 0.367 4.538 4.170 0.002 0.000 0.285 262 I C -2.543 172.901 176.117 -1.121 0.000 1.039 262 I CA -1.917 58.885 61.300 -0.829 0.000 1.074 262 I CB 2.528 40.295 38.000 -0.388 0.000 1.228 262 I HN 0.357 nan 8.210 nan 0.000 0.436 263 P HA 0.321 nan 4.420 nan 0.000 0.284 263 P C -0.956 176.242 177.300 -0.171 0.000 1.253 263 P CA -0.383 62.503 63.100 -0.356 0.000 0.800 263 P CB 1.750 33.449 31.700 -0.002 0.000 0.961 264 A N 3.258 126.029 122.820 -0.082 0.000 2.290 264 A HA 0.371 4.692 4.320 0.002 0.000 0.310 264 A C 0.390 177.983 177.584 0.015 0.000 1.202 264 A CA -0.528 51.488 52.037 -0.035 0.000 0.837 264 A CB 0.143 19.134 19.000 -0.016 0.000 1.139 264 A HN 0.440 nan 8.150 nan 0.000 0.509 265 E N 1.205 121.407 120.200 0.004 0.000 2.404 265 E HA 0.322 4.673 4.350 0.002 0.000 0.261 265 E C -0.442 176.167 176.600 0.015 0.000 1.074 265 E CA 0.169 56.578 56.400 0.015 0.000 0.917 265 E CB 0.789 30.489 29.700 0.000 0.000 0.965 265 E HN 0.560 nan 8.360 nan 0.000 0.433 266 L N 1.430 122.661 121.223 0.014 0.000 2.322 266 L HA 0.515 4.856 4.340 0.002 0.000 0.269 266 L C 0.166 177.007 176.870 -0.048 0.000 1.012 266 L CA -0.758 54.068 54.840 -0.023 0.000 0.815 266 L CB 1.377 43.431 42.059 -0.008 0.000 1.295 266 L HN 0.295 nan 8.230 nan 0.000 0.438 267 K N 1.956 122.301 120.400 -0.092 0.000 2.553 267 K HA 0.402 4.723 4.320 0.002 0.000 0.250 267 K C -1.539 174.983 176.600 -0.130 0.000 0.953 267 K CA -0.754 55.481 56.287 -0.086 0.000 0.800 267 K CB 1.994 34.452 32.500 -0.069 0.000 1.243 267 K HN 0.384 nan 8.250 nan 0.000 0.435 268 L N 5.569 126.721 121.223 -0.117 0.000 2.410 268 L HA 0.360 4.701 4.340 0.002 0.000 0.273 268 L C -1.044 175.730 176.870 -0.159 0.000 1.152 268 L CA 0.242 54.986 54.840 -0.160 0.000 0.855 268 L CB 0.434 42.416 42.059 -0.129 0.000 1.129 268 L HN 0.522 nan 8.230 nan 0.000 0.463 269 I N 5.039 125.490 120.570 -0.198 0.000 2.389 269 I HA 0.394 4.566 4.170 0.002 0.000 0.288 269 I C 0.343 176.335 176.117 -0.208 0.000 0.999 269 I CA -0.269 60.934 61.300 -0.161 0.000 1.129 269 I CB 1.144 39.066 38.000 -0.130 0.000 1.288 269 I HN 0.766 nan 8.210 nan 0.000 0.444 270 T N 1.649 116.106 114.554 -0.162 0.000 2.905 270 T HA 0.411 4.762 4.350 0.002 0.000 0.283 270 T C 1.045 175.707 174.700 -0.064 0.000 1.031 270 T CA -0.725 61.289 62.100 -0.143 0.000 1.002 270 T CB 2.038 70.847 68.868 -0.099 0.000 1.200 270 T HN 0.507 nan 8.240 nan 0.000 0.560 271 K N 0.131 120.515 120.400 -0.027 0.000 2.160 271 K HA -0.155 4.166 4.320 0.002 0.000 0.206 271 K C 1.931 178.528 176.600 -0.006 0.000 1.047 271 K CA 1.606 57.888 56.287 -0.008 0.000 0.930 271 K CB -0.082 32.425 32.500 0.012 0.000 0.720 271 K HN 0.532 nan 8.250 nan 0.000 0.450 272 E N 0.324 120.524 120.200 0.000 0.000 2.204 272 E HA -0.139 4.212 4.350 0.002 0.000 0.194 272 E C 0.920 177.515 176.600 -0.008 0.000 0.989 272 E CA 1.013 57.415 56.400 0.003 0.000 0.824 272 E CB -0.091 29.618 29.700 0.015 0.000 0.756 272 E HN 0.580 nan 8.360 nan 0.000 0.477 273 N N -0.253 118.434 118.700 -0.021 0.000 2.160 273 N HA -0.017 4.725 4.740 0.002 0.000 0.226 273 N C 0.225 175.715 175.510 -0.033 0.000 1.256 273 N CA -0.202 52.832 53.050 -0.026 0.000 0.890 273 N CB -0.026 38.444 38.487 -0.029 0.000 1.116 273 N HN -0.101 nan 8.380 nan 0.000 0.517 274 V N 1.963 121.856 119.914 -0.035 0.000 2.763 274 V HA 0.057 4.178 4.120 0.002 0.000 0.306 274 V C 0.489 176.566 176.094 -0.028 0.000 1.059 274 V CA 0.417 62.695 62.300 -0.037 0.000 1.138 274 V CB -0.094 31.708 31.823 -0.036 0.000 0.940 274 V HN 0.519 nan 8.190 nan 0.000 0.489 275 Q N 0.000 119.783 119.800 -0.029 0.000 2.315 275 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 275 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 275 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481