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 3ntq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLRIGVIGT GAIGKEHINR ITNKLSGAEI VAVTDVNQEA AQKVVEQYQL DATA SEQUENCE NATVYPNDDS LLADENVDAV LVTSWGPAHE SSVLKAIKAQ KYVFCEVPLA DATA SEQUENCE TTAEGCMRIV EEEIKVGKRL VQVGFMRRYD SGYVQLKEAL DNHVIGEPLM DATA SEQUENCE IHCAHRNPTV GDNYTTDMAV VDTLVHEIDV LHWLVNDDYE SVQVIYPKKS DATA SEQUENCE KNALPHLKDP QIVVIETKGG IVINAEIYVN CKYGYDIQCE IVGEDGIIKL DATA SEQUENCE PEPSSISLRK EGRFSTDILM DWQRRFVAAY DVEIQDFIDS IQKKGEVSGP DATA SEQUENCE TAWDGYIAAV TTDACVKAQE SGQKEKVELK EKPEFYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 3.522 119.219 115.700 -0.006 0.000 2.554 2 S HA 0.609 5.080 4.470 0.001 0.000 0.278 2 S C -0.295 174.302 174.600 -0.006 0.000 1.242 2 S CA -0.792 57.402 58.200 -0.010 0.000 1.051 2 S CB 1.795 64.990 63.200 -0.008 0.000 0.986 2 S HN 0.682 nan 8.310 nan 0.000 0.502 3 L N 3.120 124.332 121.223 -0.018 0.000 2.559 3 L HA 0.247 4.588 4.340 0.001 0.000 0.274 3 L C 0.315 177.194 176.870 0.015 0.000 1.205 3 L CA 0.696 55.530 54.840 -0.011 0.000 0.907 3 L CB -0.031 41.996 42.059 -0.053 0.000 1.153 3 L HN 0.743 nan 8.230 nan 0.000 0.490 4 R N 6.103 126.625 120.500 0.037 0.000 2.198 4 R HA 0.506 4.846 4.340 0.001 0.000 0.339 4 R C -0.822 175.523 176.300 0.075 0.000 1.020 4 R CA -0.264 55.866 56.100 0.050 0.000 0.864 4 R CB 0.639 30.969 30.300 0.049 0.000 1.105 4 R HN 0.618 nan 8.270 nan 0.000 0.463 5 I N 1.566 122.182 120.570 0.077 0.000 2.404 5 I HA 0.356 4.527 4.170 0.001 0.000 0.293 5 I C 0.520 176.694 176.117 0.095 0.000 0.992 5 I CA -0.435 60.927 61.300 0.104 0.000 1.149 5 I CB 2.164 40.226 38.000 0.104 0.000 1.315 5 I HN 0.620 nan 8.210 nan 0.000 0.446 6 G N 5.674 114.538 108.800 0.106 0.000 2.372 6 G HA2 0.570 4.531 3.960 0.001 0.000 0.323 6 G HA3 0.570 4.531 3.960 0.001 0.000 0.323 6 G C -0.860 174.097 174.900 0.095 0.000 1.152 6 G CA -0.343 44.818 45.100 0.102 0.000 0.906 6 G HN 0.338 nan 8.290 nan 0.000 0.460 7 V N 3.725 123.694 119.914 0.092 0.000 2.370 7 V HA 0.320 4.441 4.120 0.001 0.000 0.279 7 V C 0.178 176.328 176.094 0.093 0.000 1.029 7 V CA -0.542 61.809 62.300 0.085 0.000 0.870 7 V CB 1.237 33.106 31.823 0.076 0.000 0.984 7 V HN 0.609 nan 8.190 nan 0.000 0.451 8 I N 4.820 125.441 120.570 0.086 0.000 2.291 8 I HA 0.626 4.797 4.170 0.001 0.000 0.290 8 I C 0.804 176.985 176.117 0.107 0.000 1.050 8 I CA 0.134 61.488 61.300 0.091 0.000 1.245 8 I CB 0.935 38.980 38.000 0.076 0.000 1.405 8 I HN 0.916 nan 8.210 nan 0.000 0.478 9 G N 3.375 112.243 108.800 0.112 0.000 3.035 9 G HA2 -0.148 3.813 3.960 0.001 0.000 0.674 9 G HA3 -0.148 3.813 3.960 0.001 0.000 0.674 9 G C -0.007 174.961 174.900 0.113 0.000 1.159 9 G CA -0.324 44.851 45.100 0.125 0.000 1.098 9 G HN 0.713 nan 8.290 nan 0.000 0.473 10 T N 0.619 115.233 114.554 0.100 0.000 3.218 10 T HA 0.631 4.981 4.350 0.001 0.000 0.236 10 T C 1.374 176.127 174.700 0.088 0.000 1.005 10 T CA 0.720 62.876 62.100 0.093 0.000 1.055 10 T CB 0.823 69.745 68.868 0.091 0.000 1.136 10 T HN 1.510 nan 8.240 nan 0.000 0.577 11 G N 0.820 109.676 108.800 0.094 0.000 2.504 11 G HA2 0.515 4.476 3.960 0.001 0.000 0.257 11 G HA3 0.515 4.476 3.960 0.001 0.000 0.257 11 G C 1.290 176.234 174.900 0.074 0.000 1.451 11 G CA -0.356 44.797 45.100 0.088 0.000 1.059 11 G HN 0.503 nan 8.290 nan 0.000 0.550 12 A N -1.097 121.766 122.820 0.071 0.000 1.902 12 A HA 0.004 4.324 4.320 0.001 0.000 0.217 12 A C 2.308 179.895 177.584 0.004 0.000 1.181 12 A CA 1.650 53.716 52.037 0.049 0.000 0.623 12 A CB -0.385 18.654 19.000 0.065 0.000 0.818 12 A HN 0.397 nan 8.150 nan 0.000 0.443 13 I N -0.518 120.056 120.570 0.006 0.000 2.703 13 I HA 0.062 4.232 4.170 0.001 0.000 0.259 13 I C 2.329 178.350 176.117 -0.160 0.000 1.151 13 I CA 1.016 62.252 61.300 -0.107 0.000 1.470 13 I CB -0.473 37.499 38.000 -0.047 0.000 1.112 13 I HN 0.234 nan 8.210 nan 0.000 0.437 14 G N -0.308 108.491 108.800 -0.002 0.000 2.443 14 G HA2 -0.218 3.743 3.960 0.001 0.000 0.219 14 G HA3 -0.218 3.743 3.960 0.001 0.000 0.219 14 G C 1.781 176.689 174.900 0.015 0.000 1.131 14 G CA 0.447 45.580 45.100 0.055 0.000 0.775 14 G HN 0.277 nan 8.290 nan 0.000 0.547 15 K N -0.016 120.390 120.400 0.009 0.000 2.148 15 K HA -0.003 4.318 4.320 0.001 0.000 0.204 15 K C 2.422 178.965 176.600 -0.095 0.000 1.050 15 K CA 0.867 57.166 56.287 0.020 0.000 0.942 15 K CB 0.055 32.634 32.500 0.133 0.000 0.724 15 K HN 0.076 nan 8.250 nan 0.000 0.446 16 E N 0.062 120.177 120.200 -0.142 0.000 2.072 16 E HA -0.150 4.201 4.350 0.001 0.000 0.191 16 E C 1.933 178.415 176.600 -0.196 0.000 0.985 16 E CA 1.179 57.454 56.400 -0.209 0.000 0.801 16 E CB -0.098 29.411 29.700 -0.318 0.000 0.750 16 E HN 0.382 nan 8.360 nan 0.000 0.452 17 H N 0.194 119.170 119.070 -0.157 0.000 2.423 17 H HA 0.027 4.583 4.556 0.001 0.000 0.297 17 H C 2.274 177.488 175.328 -0.191 0.000 1.075 17 H CA 0.656 56.601 56.048 -0.172 0.000 1.342 17 H CB -0.177 29.494 29.762 -0.151 0.000 1.395 17 H HN 0.158 nan 8.280 nan 0.000 0.530 18 I N 0.538 121.045 120.570 -0.106 0.000 2.315 18 I HA -0.240 3.931 4.170 0.001 0.000 0.248 18 I C 2.329 178.212 176.117 -0.391 0.000 1.117 18 I CA 1.224 62.387 61.300 -0.229 0.000 1.404 18 I CB -0.097 37.740 38.000 -0.272 0.000 1.071 18 I HN 0.189 nan 8.210 nan 0.000 0.419 19 N N 1.286 119.689 118.700 -0.496 0.000 2.171 19 N HA -0.199 4.542 4.740 0.001 0.000 0.184 19 N C 2.038 177.437 175.510 -0.184 0.000 1.021 19 N CA 1.201 53.986 53.050 -0.442 0.000 0.854 19 N CB -0.033 38.259 38.487 -0.324 0.000 0.994 19 N HN 0.260 nan 8.380 nan 0.000 0.426 20 R N 0.405 120.832 120.500 -0.121 0.000 2.066 20 R HA -0.014 4.326 4.340 0.001 0.000 0.232 20 R C 2.113 178.373 176.300 -0.067 0.000 1.131 20 R CA 1.566 57.628 56.100 -0.062 0.000 0.955 20 R CB -0.998 29.291 30.300 -0.019 0.000 0.851 20 R HN 0.235 nan 8.270 nan 0.000 0.432 21 I N 1.572 122.093 120.570 -0.081 0.000 2.248 21 I HA -0.247 3.924 4.170 0.001 0.000 0.248 21 I C 1.981 178.061 176.117 -0.061 0.000 1.107 21 I CA 1.732 62.989 61.300 -0.072 0.000 1.373 21 I CB -0.351 37.605 38.000 -0.072 0.000 1.055 21 I HN 0.316 nan 8.210 nan 0.000 0.418 22 T N 0.038 114.543 114.554 -0.083 0.000 2.937 22 T HA 0.012 4.362 4.350 0.001 0.000 0.260 22 T C 1.409 176.092 174.700 -0.028 0.000 1.051 22 T CA 1.052 63.119 62.100 -0.056 0.000 1.141 22 T CB 0.009 68.831 68.868 -0.077 0.000 0.879 22 T HN 0.296 nan 8.240 nan 0.000 0.459 23 N N -0.286 118.394 118.700 -0.032 0.000 2.143 23 N HA 0.230 4.970 4.740 0.001 0.000 0.222 23 N C 0.947 176.452 175.510 -0.008 0.000 1.264 23 N CA 0.130 53.175 53.050 -0.007 0.000 0.897 23 N CB 1.062 39.556 38.487 0.012 0.000 1.092 23 N HN 0.304 nan 8.380 nan 0.000 0.516 24 K N -0.340 120.049 120.400 -0.018 0.000 2.567 24 K HA 0.320 4.641 4.320 0.001 0.000 0.199 24 K C 0.617 177.207 176.600 -0.017 0.000 1.412 24 K CA 0.126 56.405 56.287 -0.013 0.000 1.020 24 K CB 1.275 33.768 32.500 -0.010 0.000 1.487 24 K HN -0.112 nan 8.250 nan 0.000 0.531 25 L N 0.647 121.854 121.223 -0.027 0.000 2.642 25 L HA 0.332 4.672 4.340 0.001 0.000 0.229 25 L C 0.354 177.207 176.870 -0.028 0.000 1.179 25 L CA -0.612 54.209 54.840 -0.032 0.000 0.834 25 L CB 1.038 43.068 42.059 -0.048 0.000 1.515 25 L HN -0.028 nan 8.230 nan 0.000 0.512 26 S N -1.160 114.521 115.700 -0.032 0.000 2.538 26 S HA 0.615 5.086 4.470 0.001 0.000 0.288 26 S C 0.023 174.603 174.600 -0.033 0.000 1.108 26 S CA 0.170 58.354 58.200 -0.027 0.000 0.971 26 S CB 1.425 64.611 63.200 -0.023 0.000 1.041 26 S HN 1.017 nan 8.310 nan 0.000 0.483 27 G N 1.902 110.686 108.800 -0.027 0.000 2.204 27 G HA2 0.314 4.274 3.960 0.001 0.000 0.244 27 G HA3 0.314 4.274 3.960 0.001 0.000 0.244 27 G C 0.042 174.924 174.900 -0.031 0.000 1.062 27 G CA -0.074 45.008 45.100 -0.030 0.000 0.798 27 G HN 1.641 nan 8.290 nan 0.000 0.496 28 A N -0.632 122.174 122.820 -0.023 0.000 2.605 28 A HA 0.899 5.219 4.320 0.001 0.000 0.294 28 A C -0.561 177.019 177.584 -0.006 0.000 1.062 28 A CA 0.146 52.174 52.037 -0.015 0.000 0.682 28 A CB 1.256 20.246 19.000 -0.017 0.000 1.278 28 A HN 1.509 nan 8.150 nan 0.000 0.410 29 E N 1.037 121.241 120.200 0.006 0.000 2.408 29 E HA 0.658 5.009 4.350 0.001 0.000 0.275 29 E C -1.348 175.266 176.600 0.023 0.000 0.935 29 E CA -0.974 55.432 56.400 0.010 0.000 0.775 29 E CB 1.448 31.156 29.700 0.014 0.000 1.277 29 E HN 0.354 nan 8.360 nan 0.000 0.455 30 I N 2.990 123.573 120.570 0.022 0.000 2.304 30 I HA 0.082 4.253 4.170 0.001 0.000 0.291 30 I C 0.932 177.078 176.117 0.049 0.000 1.018 30 I CA -0.694 60.627 61.300 0.036 0.000 1.260 30 I CB 0.829 38.843 38.000 0.023 0.000 1.390 30 I HN 0.683 nan 8.210 nan 0.000 0.475 31 V N 2.826 122.780 119.914 0.066 0.000 3.528 31 V HA 0.763 4.883 4.120 0.001 0.000 0.294 31 V C 0.479 176.635 176.094 0.103 0.000 1.404 31 V CA 0.057 62.401 62.300 0.073 0.000 1.065 31 V CB 0.235 32.103 31.823 0.074 0.000 0.904 31 V HN 0.767 nan 8.190 nan 0.000 0.435 32 A N 0.473 123.365 122.820 0.120 0.000 2.565 32 A HA 0.758 5.079 4.320 0.001 0.000 0.298 32 A C -0.988 176.694 177.584 0.163 0.000 1.062 32 A CA 0.082 52.230 52.037 0.186 0.000 0.723 32 A CB 1.591 20.771 19.000 0.299 0.000 1.282 32 A HN 1.522 nan 8.150 nan 0.000 0.400 33 V N -1.082 118.933 119.914 0.168 0.000 3.007 33 V HA 1.000 5.121 4.120 0.001 0.000 0.311 33 V C -0.564 175.632 176.094 0.171 0.000 1.120 33 V CA -0.023 62.363 62.300 0.142 0.000 0.980 33 V CB 1.616 33.499 31.823 0.100 0.000 1.033 33 V HN 1.826 nan 8.190 nan 0.000 0.429 34 T N 1.534 116.176 114.554 0.145 0.000 3.032 34 T HA 0.567 4.918 4.350 0.001 0.000 0.312 34 T C -1.441 173.321 174.700 0.104 0.000 1.078 34 T CA -0.099 62.083 62.100 0.136 0.000 1.028 34 T CB 1.540 70.502 68.868 0.158 0.000 1.091 34 T HN 1.206 nan 8.240 nan 0.000 0.457 35 D N 2.071 122.522 120.400 0.086 0.000 2.497 35 D HA 0.558 5.199 4.640 0.001 0.000 0.243 35 D C 0.866 177.201 176.300 0.060 0.000 1.039 35 D CA -0.564 53.480 54.000 0.074 0.000 1.052 35 D CB 2.011 42.849 40.800 0.063 0.000 1.344 35 D HN 0.258 nan 8.370 nan 0.000 0.553 36 V N 0.812 120.755 119.914 0.047 0.000 2.878 36 V HA 0.039 4.160 4.120 0.001 0.000 0.250 36 V C 0.590 176.688 176.094 0.008 0.000 1.075 36 V CA 0.855 63.171 62.300 0.026 0.000 1.096 36 V CB -0.441 31.390 31.823 0.012 0.000 0.724 36 V HN 0.520 nan 8.190 nan 0.000 0.467 37 N N 0.806 119.511 118.700 0.007 0.000 3.083 37 N HA 0.054 4.795 4.740 0.001 0.000 0.260 37 N C 1.097 176.615 175.510 0.013 0.000 1.163 37 N CA 0.113 53.163 53.050 0.001 0.000 1.060 37 N CB 0.532 39.015 38.487 -0.007 0.000 1.345 37 N HN 0.459 nan 8.380 nan 0.000 0.515 38 Q N 0.798 120.608 119.800 0.016 0.000 2.268 38 Q HA -0.238 4.103 4.340 0.001 0.000 0.210 38 Q C 1.299 177.307 176.000 0.013 0.000 0.988 38 Q CA 1.691 57.507 55.803 0.021 0.000 0.883 38 Q CB 0.131 28.881 28.738 0.020 0.000 0.911 38 Q HN 0.716 nan 8.270 nan 0.000 0.430 39 E N -0.846 119.357 120.200 0.006 0.000 2.106 39 E HA -0.182 4.169 4.350 0.001 0.000 0.192 39 E C 1.766 178.369 176.600 0.005 0.000 0.984 39 E CA 0.872 57.273 56.400 0.002 0.000 0.806 39 E CB -0.149 29.549 29.700 -0.003 0.000 0.750 39 E HN 0.509 nan 8.360 nan 0.000 0.458 40 A N 1.082 123.908 122.820 0.010 0.000 1.972 40 A HA -0.077 4.244 4.320 0.001 0.000 0.219 40 A C 2.326 179.928 177.584 0.029 0.000 1.169 40 A CA 1.606 53.653 52.037 0.016 0.000 0.635 40 A CB -0.576 18.436 19.000 0.020 0.000 0.810 40 A HN 0.393 nan 8.150 nan 0.000 0.446 41 A N -0.856 121.985 122.820 0.034 0.000 2.015 41 A HA -0.134 4.187 4.320 0.001 0.000 0.219 41 A C 2.079 179.684 177.584 0.035 0.000 1.163 41 A CA 1.506 53.571 52.037 0.045 0.000 0.646 41 A CB -0.391 18.638 19.000 0.050 0.000 0.806 41 A HN 0.650 nan 8.150 nan 0.000 0.448 42 Q N -0.268 119.542 119.800 0.018 0.000 2.083 42 Q HA -0.070 4.270 4.340 0.001 0.000 0.198 42 Q C 1.861 177.866 176.000 0.007 0.000 0.969 42 Q CA 1.331 57.139 55.803 0.007 0.000 0.838 42 Q CB -0.128 28.608 28.738 -0.004 0.000 0.900 42 Q HN 0.568 nan 8.270 nan 0.000 0.436 43 K N 0.071 120.474 120.400 0.004 0.000 2.280 43 K HA -0.089 4.232 4.320 0.001 0.000 0.202 43 K C 1.947 178.542 176.600 -0.010 0.000 1.047 43 K CA 0.869 57.150 56.287 -0.009 0.000 0.942 43 K CB 0.085 32.576 32.500 -0.014 0.000 0.739 43 K HN 0.064 nan 8.250 nan 0.000 0.457 44 V N 0.742 120.673 119.914 0.028 0.000 2.346 44 V HA -0.174 3.946 4.120 0.001 0.000 0.244 44 V C 2.241 178.401 176.094 0.109 0.000 1.037 44 V CA 1.151 63.499 62.300 0.080 0.000 1.029 44 V CB -0.099 31.809 31.823 0.141 0.000 0.663 44 V HN 0.021 nan 8.190 nan 0.000 0.454 45 V N 0.147 120.110 119.914 0.081 0.000 2.380 45 V HA -0.310 3.811 4.120 0.001 0.000 0.251 45 V C 2.384 178.508 176.094 0.050 0.000 1.063 45 V CA 2.230 64.574 62.300 0.074 0.000 1.055 45 V CB -0.629 31.218 31.823 0.040 0.000 0.657 45 V HN 0.645 nan 8.190 nan 0.000 0.455 46 E N -0.654 119.554 120.200 0.014 0.000 2.076 46 E HA -0.236 4.114 4.350 0.001 0.000 0.190 46 E C 2.271 178.845 176.600 -0.045 0.000 0.979 46 E CA 0.998 57.391 56.400 -0.011 0.000 0.807 46 E CB -0.128 29.558 29.700 -0.024 0.000 0.761 46 E HN 0.638 nan 8.360 nan 0.000 0.454 47 Q N 0.111 119.850 119.800 -0.101 0.000 2.061 47 Q HA -0.185 4.156 4.340 0.001 0.000 0.204 47 Q C 0.630 176.433 176.000 -0.329 0.000 0.984 47 Q CA 1.461 57.103 55.803 -0.269 0.000 0.846 47 Q CB 0.041 28.525 28.738 -0.425 0.000 0.902 47 Q HN 0.329 nan 8.270 nan 0.000 0.421 48 Y N 0.503 120.803 120.300 -0.000 0.000 2.683 48 Y HA 0.220 4.770 4.550 0.001 0.000 0.297 48 Y C -0.185 175.716 175.900 0.002 0.000 1.147 48 Y CA -0.204 57.896 58.100 0.001 0.000 1.274 48 Y CB 0.094 38.556 38.460 0.004 0.000 1.143 48 Y HN 0.165 nan 8.280 nan 0.000 0.527 49 Q N 0.506 120.357 119.800 0.085 0.000 2.358 49 Q HA -0.225 4.116 4.340 0.001 0.000 0.318 49 Q C -0.451 175.591 176.000 0.070 0.000 1.243 49 Q CA 0.420 56.258 55.803 0.058 0.000 0.949 49 Q CB -1.288 27.474 28.738 0.041 0.000 1.224 49 Q HN 0.556 nan 8.270 nan 0.000 0.473 50 L N -0.099 121.176 121.223 0.088 0.000 2.473 50 L HA 0.115 4.456 4.340 0.001 0.000 0.268 50 L C 1.074 177.970 176.870 0.044 0.000 1.215 50 L CA -0.137 54.746 54.840 0.072 0.000 0.823 50 L CB 0.320 42.428 42.059 0.083 0.000 1.099 50 L HN 0.200 nan 8.230 nan 0.000 0.483 51 N N 1.758 120.480 118.700 0.036 0.000 3.194 51 N HA 0.445 5.185 4.740 0.001 0.000 0.271 51 N C -1.032 174.493 175.510 0.026 0.000 1.308 51 N CA -0.004 53.061 53.050 0.026 0.000 1.042 51 N CB 0.892 39.393 38.487 0.023 0.000 1.310 51 N HN 0.652 nan 8.380 nan 0.000 0.502 52 A N 0.360 123.194 122.820 0.023 0.000 2.435 52 A HA 0.645 4.966 4.320 0.001 0.000 0.304 52 A C -0.043 177.533 177.584 -0.013 0.000 1.064 52 A CA -0.540 51.512 52.037 0.025 0.000 0.727 52 A CB 0.973 20.001 19.000 0.046 0.000 1.284 52 A HN 0.197 nan 8.150 nan 0.000 0.415 53 T N 1.152 115.686 114.554 -0.034 0.000 2.897 53 T HA 0.441 4.791 4.350 0.001 0.000 0.294 53 T C -0.136 174.415 174.700 -0.249 0.000 1.004 53 T CA -0.072 61.916 62.100 -0.187 0.000 1.106 53 T CB 0.837 69.531 68.868 -0.290 0.000 0.949 53 T HN 0.475 nan 8.240 nan 0.000 0.520 54 V N 4.538 124.266 119.914 -0.309 0.000 2.294 54 V HA 0.294 4.415 4.120 0.001 0.000 0.272 54 V C -0.721 175.207 176.094 -0.276 0.000 1.027 54 V CA -0.884 61.301 62.300 -0.193 0.000 0.823 54 V CB -0.569 31.204 31.823 -0.084 0.000 1.030 54 V HN 0.749 nan 8.190 nan 0.000 0.457 55 Y N 6.059 126.376 120.300 0.028 0.000 2.316 55 Y HA 0.330 4.881 4.550 0.001 0.000 0.324 55 Y C -1.290 174.625 175.900 0.025 0.000 1.267 55 Y CA -2.095 56.021 58.100 0.026 0.000 1.311 55 Y CB 0.614 39.091 38.460 0.028 0.000 1.267 55 Y HN 0.393 nan 8.280 nan 0.000 0.516 56 P HA -0.012 nan 4.420 nan 0.000 0.224 56 P C -1.006 176.356 177.300 0.103 0.000 1.157 56 P CA 0.990 64.154 63.100 0.107 0.000 0.799 56 P CB 0.347 32.098 31.700 0.085 0.000 0.809 57 N N -2.686 116.088 118.700 0.123 0.000 2.825 57 N HA 0.112 4.853 4.740 0.001 0.000 0.253 57 N C 0.019 175.567 175.510 0.062 0.000 1.426 57 N CA -0.718 52.382 53.050 0.083 0.000 0.851 57 N CB 0.091 38.613 38.487 0.058 0.000 1.470 57 N HN -0.353 nan 8.380 nan 0.000 0.517 58 D N -0.192 120.233 120.400 0.042 0.000 2.087 58 D HA -0.254 4.387 4.640 0.001 0.000 0.192 58 D C 0.611 176.885 176.300 -0.042 0.000 0.993 58 D CA 1.645 55.651 54.000 0.010 0.000 0.828 58 D CB -0.808 40.008 40.800 0.025 0.000 0.968 58 D HN 0.642 nan 8.370 nan 0.000 0.448 59 D N 0.721 121.105 120.400 -0.026 0.000 2.157 59 D HA -0.190 4.451 4.640 0.001 0.000 0.191 59 D C 2.182 178.421 176.300 -0.101 0.000 1.004 59 D CA 2.327 56.300 54.000 -0.045 0.000 0.854 59 D CB -0.248 40.541 40.800 -0.017 0.000 0.936 59 D HN 0.331 nan 8.370 nan 0.000 0.446 60 S N 1.353 116.990 115.700 -0.106 0.000 2.359 60 S HA -0.166 4.305 4.470 0.001 0.000 0.224 60 S C 2.210 176.437 174.600 -0.620 0.000 1.035 60 S CA 0.590 58.674 58.200 -0.194 0.000 1.018 60 S CB -0.657 62.560 63.200 0.030 0.000 0.876 60 S HN 0.246 nan 8.310 nan 0.000 0.448 61 L N 1.144 121.936 121.223 -0.718 0.000 2.046 61 L HA 0.032 4.372 4.340 0.001 0.000 0.208 61 L C 2.111 178.738 176.870 -0.406 0.000 1.077 61 L CA 1.264 55.586 54.840 -0.864 0.000 0.747 61 L CB -0.266 41.600 42.059 -0.322 0.000 0.896 61 L HN 0.279 nan 8.230 nan 0.000 0.432 62 L N -0.666 120.419 121.223 -0.229 0.000 2.376 62 L HA -0.097 4.243 4.340 0.001 0.000 0.219 62 L C 2.607 179.404 176.870 -0.122 0.000 1.133 62 L CA 0.622 55.386 54.840 -0.127 0.000 0.816 62 L CB -0.681 41.334 42.059 -0.073 0.000 0.933 62 L HN 0.334 nan 8.230 nan 0.000 0.449 63 A N -0.892 121.832 122.820 -0.160 0.000 1.898 63 A HA -0.140 4.181 4.320 0.001 0.000 0.214 63 A C 1.038 178.565 177.584 -0.095 0.000 1.183 63 A CA 0.319 52.291 52.037 -0.109 0.000 0.622 63 A CB -0.312 18.632 19.000 -0.094 0.000 0.824 63 A HN 0.315 nan 8.150 nan 0.000 0.444 64 D N 0.669 120.978 120.400 -0.151 0.000 2.658 64 D HA -0.051 4.589 4.640 0.001 0.000 0.230 64 D C 0.564 176.851 176.300 -0.021 0.000 1.118 64 D CA 0.513 54.480 54.000 -0.055 0.000 0.848 64 D CB 0.382 41.159 40.800 -0.037 0.000 1.160 64 D HN 0.508 nan 8.370 nan 0.000 0.497 65 E N 2.608 122.813 120.200 0.008 0.000 2.478 65 E HA -0.073 4.278 4.350 0.001 0.000 0.194 65 E C 1.090 177.702 176.600 0.020 0.000 1.045 65 E CA -0.112 56.291 56.400 0.006 0.000 0.868 65 E CB 0.208 29.912 29.700 0.007 0.000 0.885 65 E HN 0.423 nan 8.360 nan 0.000 0.505 66 N N 0.964 119.686 118.700 0.038 0.000 2.025 66 N HA -0.127 4.614 4.740 0.001 0.000 0.194 66 N C 0.919 176.456 175.510 0.044 0.000 1.044 66 N CA 1.032 54.109 53.050 0.046 0.000 0.851 66 N CB -0.498 38.030 38.487 0.068 0.000 1.036 66 N HN 0.090 nan 8.380 nan 0.000 0.422 67 V N 0.792 120.734 119.914 0.047 0.000 2.458 67 V HA 0.041 4.161 4.120 0.001 0.000 0.287 67 V C -0.022 176.100 176.094 0.046 0.000 1.009 67 V CA -0.004 62.328 62.300 0.053 0.000 1.091 67 V CB 0.266 32.121 31.823 0.053 0.000 0.960 67 V HN 0.131 nan 8.190 nan 0.000 0.476 68 D N 4.397 124.841 120.400 0.074 0.000 2.240 68 D HA 0.439 5.079 4.640 0.001 0.000 0.206 68 D C 0.784 177.181 176.300 0.161 0.000 0.963 68 D CA 1.331 55.389 54.000 0.096 0.000 0.863 68 D CB 0.232 41.117 40.800 0.142 0.000 0.973 68 D HN 1.003 nan 8.370 nan 0.000 0.501 69 A N 0.284 123.219 122.820 0.191 0.000 2.549 69 A HA 0.630 4.951 4.320 0.001 0.000 0.297 69 A C -1.101 176.635 177.584 0.254 0.000 1.061 69 A CA -0.831 51.382 52.037 0.294 0.000 0.690 69 A CB 1.452 20.670 19.000 0.363 0.000 1.287 69 A HN 0.132 nan 8.150 nan 0.000 0.402 70 V N -0.395 119.680 119.914 0.268 0.000 2.680 70 V HA 0.841 4.962 4.120 0.001 0.000 0.309 70 V C -1.131 175.048 176.094 0.141 0.000 1.052 70 V CA -1.005 61.397 62.300 0.171 0.000 0.908 70 V CB 1.392 33.277 31.823 0.104 0.000 1.001 70 V HN 0.668 nan 8.190 nan 0.000 0.431 71 L N 4.630 125.903 121.223 0.083 0.000 2.264 71 L HA 0.501 4.842 4.340 0.001 0.000 0.289 71 L C 0.138 177.030 176.870 0.035 0.000 1.044 71 L CA -0.186 54.684 54.840 0.050 0.000 0.807 71 L CB 1.429 43.508 42.059 0.034 0.000 1.192 71 L HN 0.651 nan 8.230 nan 0.000 0.425 72 V N 3.298 123.188 119.914 -0.038 0.000 2.339 72 V HA 0.342 4.462 4.120 0.001 0.000 0.261 72 V C 0.632 176.635 176.094 -0.152 0.000 1.058 72 V CA -0.161 62.075 62.300 -0.107 0.000 0.897 72 V CB 0.537 32.231 31.823 -0.215 0.000 1.052 72 V HN 0.919 nan 8.190 nan 0.000 0.480 73 T N -0.419 114.148 114.554 0.021 0.000 3.633 73 T HA 0.285 4.635 4.350 0.001 0.000 0.278 73 T C 0.244 175.078 174.700 0.223 0.000 0.991 73 T CA -0.120 62.054 62.100 0.124 0.000 1.036 73 T CB 0.197 69.168 68.868 0.172 0.000 1.148 73 T HN 0.606 nan 8.240 nan 0.000 0.501 74 S N -0.256 115.634 115.700 0.317 0.000 2.738 74 S HA 0.656 5.127 4.470 0.001 0.000 0.284 74 S C -0.172 174.626 174.600 0.330 0.000 1.146 74 S CA -1.065 57.323 58.200 0.314 0.000 0.997 74 S CB 0.374 63.741 63.200 0.279 0.000 1.081 74 S HN 0.512 nan 8.310 nan 0.000 0.553 75 W N 1.641 122.964 121.300 0.037 0.000 2.571 75 W HA 0.246 4.907 4.660 0.001 0.000 0.334 75 W C 1.457 177.808 176.519 -0.279 0.000 1.141 75 W CA 0.897 58.200 57.345 -0.071 0.000 1.299 75 W CB -0.309 29.127 29.460 -0.041 0.000 1.154 75 W HN 0.958 nan 8.180 nan 0.000 0.563 76 G N 5.018 113.293 108.800 -0.876 0.000 2.529 76 G HA2 -0.274 3.687 3.960 0.001 0.000 0.219 76 G HA3 -0.274 3.687 3.960 0.001 0.000 0.219 76 G C -0.913 173.466 174.900 -0.868 0.000 1.177 76 G CA 1.361 45.854 45.100 -1.011 0.000 0.773 76 G HN 0.497 nan 8.290 nan 0.000 0.573 77 P HA 0.188 nan 4.420 nan 0.000 0.233 77 P C 1.257 178.438 177.300 -0.198 0.000 1.167 77 P CA 1.120 63.947 63.100 -0.455 0.000 0.770 77 P CB 0.181 31.578 31.700 -0.504 0.000 0.837 78 A N -1.953 120.788 122.820 -0.131 0.000 2.302 78 A HA 0.023 4.343 4.320 0.001 0.000 0.219 78 A C 1.465 179.137 177.584 0.147 0.000 1.243 78 A CA 0.277 52.364 52.037 0.084 0.000 0.856 78 A CB -1.258 17.876 19.000 0.224 0.000 0.893 78 A HN 0.252 nan 8.150 nan 0.000 0.491 79 H N -1.017 118.037 119.070 -0.027 0.000 2.306 79 H HA -0.055 4.501 4.556 0.001 0.000 0.307 79 H C 2.104 177.419 175.328 -0.022 0.000 1.061 79 H CA 0.926 56.955 56.048 -0.032 0.000 1.359 79 H CB 0.108 29.826 29.762 -0.073 0.000 1.407 79 H HN 0.661 nan 8.280 nan 0.000 0.517 80 E N 0.888 121.155 120.200 0.111 0.000 2.108 80 E HA -0.273 4.078 4.350 0.001 0.000 0.203 80 E C 2.385 179.016 176.600 0.051 0.000 1.022 80 E CA 1.590 58.024 56.400 0.056 0.000 0.823 80 E CB -0.114 29.604 29.700 0.031 0.000 0.744 80 E HN 0.197 nan 8.360 nan 0.000 0.456 81 S N -0.508 115.226 115.700 0.056 0.000 2.359 81 S HA -0.170 4.300 4.470 0.001 0.000 0.223 81 S C 2.098 176.727 174.600 0.048 0.000 1.039 81 S CA 1.890 60.120 58.200 0.050 0.000 1.042 81 S CB -0.321 62.914 63.200 0.058 0.000 0.915 81 S HN 0.377 nan 8.310 nan 0.000 0.439 82 S N 0.324 116.060 115.700 0.060 0.000 2.428 82 S HA 0.016 4.487 4.470 0.001 0.000 0.230 82 S C 1.816 176.433 174.600 0.028 0.000 1.014 82 S CA 0.959 59.187 58.200 0.047 0.000 0.957 82 S CB -0.200 63.036 63.200 0.061 0.000 0.784 82 S HN 0.397 nan 8.310 nan 0.000 0.499 83 V N 1.993 121.921 119.914 0.023 0.000 2.407 83 V HA -0.063 4.057 4.120 0.001 0.000 0.245 83 V C 2.137 178.248 176.094 0.028 0.000 1.041 83 V CA 1.247 63.556 62.300 0.015 0.000 1.040 83 V CB -0.636 31.188 31.823 0.001 0.000 0.671 83 V HN 0.407 nan 8.190 nan 0.000 0.455 84 L N -0.311 120.930 121.223 0.031 0.000 2.012 84 L HA -0.241 4.100 4.340 0.001 0.000 0.210 84 L C 2.608 179.491 176.870 0.021 0.000 1.073 84 L CA 1.861 56.719 54.840 0.030 0.000 0.748 84 L CB -0.679 41.397 42.059 0.029 0.000 0.891 84 L HN 0.292 nan 8.230 nan 0.000 0.431 85 K N 0.036 120.447 120.400 0.019 0.000 2.009 85 K HA -0.174 4.147 4.320 0.001 0.000 0.210 85 K C 2.232 178.834 176.600 0.004 0.000 1.049 85 K CA 1.524 57.816 56.287 0.009 0.000 0.929 85 K CB -0.381 32.124 32.500 0.009 0.000 0.714 85 K HN 0.297 nan 8.250 nan 0.000 0.440 86 A N 1.460 124.286 122.820 0.010 0.000 1.972 86 A HA -0.134 4.187 4.320 0.001 0.000 0.219 86 A C 2.106 179.695 177.584 0.008 0.000 1.169 86 A CA 1.234 53.277 52.037 0.010 0.000 0.635 86 A CB -0.603 18.414 19.000 0.028 0.000 0.810 86 A HN 0.191 nan 8.150 nan 0.000 0.446 87 I N -0.728 119.854 120.570 0.020 0.000 2.202 87 I HA -0.254 3.917 4.170 0.001 0.000 0.242 87 I C 2.416 178.532 176.117 -0.000 0.000 1.091 87 I CA 1.599 62.912 61.300 0.022 0.000 1.368 87 I CB -0.345 37.681 38.000 0.044 0.000 1.058 87 I HN 0.286 nan 8.210 nan 0.000 0.410 88 K N 1.153 121.553 120.400 -0.001 0.000 2.057 88 K HA -0.062 4.259 4.320 0.001 0.000 0.206 88 K C 2.055 178.641 176.600 -0.023 0.000 1.050 88 K CA 1.393 57.673 56.287 -0.011 0.000 0.935 88 K CB -0.253 32.243 32.500 -0.007 0.000 0.715 88 K HN 0.263 nan 8.250 nan 0.000 0.439 89 A N 0.988 123.792 122.820 -0.025 0.000 2.248 89 A HA -0.130 4.191 4.320 0.001 0.000 0.210 89 A C 0.237 177.788 177.584 -0.054 0.000 1.174 89 A CA 0.503 52.518 52.037 -0.037 0.000 0.750 89 A CB -0.384 18.593 19.000 -0.039 0.000 0.780 89 A HN 0.398 nan 8.150 nan 0.000 0.478 90 Q N -0.922 118.844 119.800 -0.057 0.000 2.453 90 Q HA -0.174 4.167 4.340 0.001 0.000 0.294 90 Q C -0.645 175.256 176.000 -0.165 0.000 1.295 90 Q CA 0.852 56.597 55.803 -0.096 0.000 0.853 90 Q CB -0.996 27.686 28.738 -0.094 0.000 1.193 90 Q HN 0.620 nan 8.270 nan 0.000 0.461 91 K N 0.161 120.486 120.400 -0.126 0.000 2.123 91 K HA 0.364 4.684 4.320 0.001 0.000 0.248 91 K C -0.321 176.204 176.600 -0.124 0.000 0.969 91 K CA -0.706 55.492 56.287 -0.148 0.000 0.882 91 K CB 0.536 33.021 32.500 -0.025 0.000 1.080 91 K HN 0.004 nan 8.250 nan 0.000 0.441 92 Y N 0.084 120.438 120.300 0.089 0.000 2.442 92 Y HA 0.145 4.696 4.550 0.001 0.000 0.330 92 Y C 0.558 176.644 175.900 0.309 0.000 1.129 92 Y CA -0.326 57.871 58.100 0.161 0.000 1.365 92 Y CB 0.706 39.189 38.460 0.038 0.000 1.233 92 Y HN 0.135 nan 8.280 nan 0.000 0.529 93 V N 6.559 126.753 119.914 0.467 0.000 2.444 93 V HA 0.429 4.549 4.120 0.001 0.000 0.294 93 V C -1.416 174.788 176.094 0.183 0.000 1.022 93 V CA -1.078 61.398 62.300 0.293 0.000 0.850 93 V CB 0.834 32.728 31.823 0.120 0.000 0.992 93 V HN 0.592 nan 8.190 nan 0.000 0.426 94 F N 8.004 127.759 119.950 -0.324 0.000 2.371 94 F HA 0.576 5.104 4.527 0.001 0.000 0.363 94 F C -0.021 175.549 175.800 -0.384 0.000 1.122 94 F CA -0.386 57.217 58.000 -0.662 0.000 1.129 94 F CB 0.646 38.816 39.000 -1.383 0.000 1.173 94 F HN 0.668 nan 8.300 nan 0.000 0.489 95 C N 8.118 126.909 119.300 -0.849 0.000 2.264 95 C HA 0.426 4.886 4.460 0.001 0.000 0.324 95 C C 0.110 174.599 174.990 -0.835 0.000 1.267 95 C CA -0.638 57.975 59.018 -0.675 0.000 1.618 95 C CB -0.370 27.107 27.740 -0.438 0.000 2.278 95 C HN 0.809 nan 8.230 nan 0.000 0.499 96 E N 3.078 122.921 120.200 -0.595 0.000 2.415 96 E HA 0.064 4.415 4.350 0.001 0.000 0.262 96 E C 0.103 176.529 176.600 -0.289 0.000 1.038 96 E CA 0.233 56.430 56.400 -0.338 0.000 0.921 96 E CB 1.014 30.710 29.700 -0.006 0.000 0.950 96 E HN 0.644 nan 8.360 nan 0.000 0.438 97 V N 5.515 125.271 119.914 -0.263 0.000 2.617 97 V HA -0.019 4.102 4.120 0.001 0.000 0.304 97 V C -1.643 174.463 176.094 0.020 0.000 1.040 97 V CA -0.549 61.619 62.300 -0.220 0.000 1.149 97 V CB 0.226 31.929 31.823 -0.200 0.000 0.914 97 V HN 0.589 nan 8.190 nan 0.000 0.487 98 P HA 0.246 nan 4.420 nan 0.000 0.281 98 P C 0.508 177.821 177.300 0.021 0.000 1.264 98 P CA -0.676 62.406 63.100 -0.029 0.000 0.824 98 P CB 1.183 32.859 31.700 -0.039 0.000 1.092 99 L N 0.569 121.754 121.223 -0.064 0.000 2.017 99 L HA 0.156 4.497 4.340 0.001 0.000 0.208 99 L C 0.704 177.585 176.870 0.018 0.000 1.073 99 L CA 2.030 56.838 54.840 -0.054 0.000 0.745 99 L CB -1.166 40.864 42.059 -0.049 0.000 0.894 99 L HN 0.629 nan 8.230 nan 0.000 0.432 100 A N -3.097 119.728 122.820 0.009 0.000 2.609 100 A HA 0.478 4.799 4.320 0.001 0.000 0.291 100 A C 0.651 178.209 177.584 -0.043 0.000 1.096 100 A CA 0.181 52.215 52.037 -0.004 0.000 0.684 100 A CB 0.295 19.300 19.000 0.009 0.000 1.282 100 A HN 0.206 nan 8.150 nan 0.000 0.412 101 T N -1.891 112.615 114.554 -0.079 0.000 3.088 101 T HA 0.228 4.578 4.350 0.001 0.000 0.259 101 T C 0.713 175.369 174.700 -0.073 0.000 1.122 101 T CA 1.432 63.468 62.100 -0.105 0.000 1.095 101 T CB -0.714 68.054 68.868 -0.167 0.000 0.930 101 T HN 1.276 nan 8.240 nan 0.000 0.508 102 T N -1.511 113.017 114.554 -0.044 0.000 2.912 102 T HA 0.812 5.162 4.350 0.001 0.000 0.288 102 T C 1.386 176.087 174.700 0.001 0.000 1.030 102 T CA -0.470 61.615 62.100 -0.025 0.000 1.020 102 T CB 1.764 70.622 68.868 -0.016 0.000 1.056 102 T HN 0.031 nan 8.240 nan 0.000 0.480 103 A N 1.293 124.118 122.820 0.009 0.000 1.930 103 A HA -0.084 4.236 4.320 0.001 0.000 0.217 103 A C 2.243 179.913 177.584 0.143 0.000 1.175 103 A CA 1.308 53.380 52.037 0.057 0.000 0.627 103 A CB -0.698 18.314 19.000 0.021 0.000 0.815 103 A HN 0.946 nan 8.150 nan 0.000 0.443 104 E N 0.062 120.314 120.200 0.086 0.000 2.150 104 E HA -0.100 4.250 4.350 0.001 0.000 0.193 104 E C 1.964 178.594 176.600 0.050 0.000 0.985 104 E CA 1.247 57.688 56.400 0.068 0.000 0.814 104 E CB -1.145 28.581 29.700 0.042 0.000 0.752 104 E HN 0.430 nan 8.360 nan 0.000 0.466 105 G N 1.302 110.127 108.800 0.042 0.000 2.442 105 G HA2 -0.291 3.670 3.960 0.001 0.000 0.219 105 G HA3 -0.291 3.670 3.960 0.001 0.000 0.219 105 G C 1.746 176.674 174.900 0.046 0.000 1.141 105 G CA 1.159 46.278 45.100 0.033 0.000 0.763 105 G HN 0.405 nan 8.290 nan 0.000 0.554 106 C N -0.370 118.973 119.300 0.071 0.000 2.450 106 C HA 0.123 4.583 4.460 0.001 0.000 0.279 106 C C 2.710 177.737 174.990 0.061 0.000 1.335 106 C CA 1.013 60.085 59.018 0.089 0.000 1.749 106 C CB -0.497 27.332 27.740 0.149 0.000 1.963 106 C HN 0.472 nan 8.230 nan 0.000 0.501 107 M N 1.004 120.617 119.600 0.022 0.000 2.132 107 M HA -0.060 4.421 4.480 0.001 0.000 0.263 107 M C 2.269 178.572 176.300 0.006 0.000 1.065 107 M CA 1.540 56.794 55.300 -0.076 0.000 1.122 107 M CB -0.724 31.809 32.600 -0.111 0.000 1.365 107 M HN 0.245 nan 8.290 nan 0.000 0.411 108 R N -0.514 120.001 120.500 0.025 0.000 2.105 108 R HA -0.109 4.231 4.340 0.001 0.000 0.239 108 R C 2.112 178.443 176.300 0.052 0.000 1.135 108 R CA 1.731 57.851 56.100 0.033 0.000 0.967 108 R CB -0.640 29.677 30.300 0.029 0.000 0.861 108 R HN 0.432 nan 8.270 nan 0.000 0.442 109 I N 0.095 120.704 120.570 0.065 0.000 2.353 109 I HA -0.187 3.983 4.170 0.001 0.000 0.248 109 I C 2.176 178.378 176.117 0.142 0.000 1.119 109 I CA 0.763 62.115 61.300 0.088 0.000 1.417 109 I CB -0.182 37.864 38.000 0.078 0.000 1.078 109 I HN -0.050 nan 8.210 nan 0.000 0.421 110 V N 1.042 121.057 119.914 0.168 0.000 2.295 110 V HA -0.272 3.848 4.120 0.001 0.000 0.246 110 V C 2.337 178.577 176.094 0.243 0.000 1.049 110 V CA 1.927 64.401 62.300 0.291 0.000 1.024 110 V CB -0.745 31.272 31.823 0.323 0.000 0.648 110 V HN 0.421 nan 8.190 nan 0.000 0.447 111 E N -0.270 120.011 120.200 0.137 0.000 2.085 111 E HA -0.221 4.130 4.350 0.001 0.000 0.194 111 E C 2.346 178.973 176.600 0.045 0.000 0.994 111 E CA 1.312 57.755 56.400 0.073 0.000 0.801 111 E CB -0.128 29.596 29.700 0.040 0.000 0.743 111 E HN 0.570 nan 8.360 nan 0.000 0.453 112 E N 0.646 120.882 120.200 0.060 0.000 2.051 112 E HA -0.224 4.127 4.350 0.001 0.000 0.192 112 E C 2.005 178.636 176.600 0.051 0.000 0.991 112 E CA 1.027 57.452 56.400 0.042 0.000 0.799 112 E CB -0.235 29.493 29.700 0.047 0.000 0.748 112 E HN 0.381 nan 8.360 nan 0.000 0.449 113 E N 0.802 121.079 120.200 0.128 0.000 2.077 113 E HA -0.154 4.197 4.350 0.001 0.000 0.193 113 E C 2.251 178.904 176.600 0.088 0.000 0.989 113 E CA 0.754 57.270 56.400 0.192 0.000 0.800 113 E CB -0.191 29.721 29.700 0.352 0.000 0.746 113 E HN 0.173 nan 8.360 nan 0.000 0.452 114 I N 0.727 121.294 120.570 -0.005 0.000 2.194 114 I HA -0.338 3.833 4.170 0.001 0.000 0.246 114 I C 2.372 178.176 176.117 -0.522 0.000 1.093 114 I CA 1.501 62.514 61.300 -0.478 0.000 1.355 114 I CB -0.131 37.742 38.000 -0.211 0.000 1.046 114 I HN 0.154 nan 8.210 nan 0.000 0.413 115 K N 0.117 120.375 120.400 -0.238 0.000 1.973 115 K HA -0.106 4.214 4.320 0.001 0.000 0.210 115 K C 1.469 177.966 176.600 -0.171 0.000 1.045 115 K CA 1.224 57.401 56.287 -0.184 0.000 0.937 115 K CB -0.354 32.088 32.500 -0.097 0.000 0.721 115 K HN 0.087 nan 8.250 nan 0.000 0.438 116 V N 1.344 121.196 119.914 -0.104 0.000 3.392 116 V HA -0.099 4.022 4.120 0.001 0.000 0.273 116 V C 1.443 177.505 176.094 -0.053 0.000 1.228 116 V CA 1.319 63.583 62.300 -0.060 0.000 1.224 116 V CB -1.685 30.128 31.823 -0.016 0.000 0.986 116 V HN 0.728 nan 8.190 nan 0.000 0.494 117 G N 1.118 109.831 108.800 -0.144 0.000 2.855 117 G HA2 -0.366 3.595 3.960 0.001 0.000 0.231 117 G HA3 -0.366 3.595 3.960 0.001 0.000 0.231 117 G C 0.466 175.406 174.900 0.067 0.000 1.242 117 G CA 0.874 45.913 45.100 -0.101 0.000 0.789 117 G HN 0.739 nan 8.290 nan 0.000 0.517 118 K N -0.231 120.274 120.400 0.176 0.000 2.349 118 K HA 0.773 5.094 4.320 0.001 0.000 0.243 118 K C -0.327 176.478 176.600 0.342 0.000 1.058 118 K CA -1.220 55.241 56.287 0.290 0.000 0.871 118 K CB 1.361 33.963 32.500 0.170 0.000 1.337 118 K HN 0.176 nan 8.250 nan 0.000 0.469 119 R N 1.098 121.728 120.500 0.217 0.000 2.248 119 R HA 0.207 4.548 4.340 0.001 0.000 0.328 119 R C 0.422 176.875 176.300 0.256 0.000 1.067 119 R CA -0.043 56.170 56.100 0.188 0.000 0.924 119 R CB 0.270 30.619 30.300 0.081 0.000 1.013 119 R HN 0.558 nan 8.270 nan 0.000 0.454 120 L N 2.384 123.771 121.223 0.273 0.000 2.537 120 L HA 0.187 4.528 4.340 0.001 0.000 0.224 120 L C 0.147 177.217 176.870 0.333 0.000 1.065 120 L CA 0.210 55.241 54.840 0.319 0.000 0.860 120 L CB 0.641 42.811 42.059 0.185 0.000 1.086 120 L HN 0.264 nan 8.230 nan 0.000 0.482 121 V N 1.307 121.377 119.914 0.260 0.000 2.350 121 V HA 0.222 4.342 4.120 0.001 0.000 0.276 121 V C -0.188 176.010 176.094 0.175 0.000 1.028 121 V CA -0.327 62.092 62.300 0.198 0.000 0.860 121 V CB 1.219 33.132 31.823 0.150 0.000 0.990 121 V HN 0.201 nan 8.190 nan 0.000 0.453 122 Q N 3.945 123.837 119.800 0.152 0.000 2.307 122 Q HA 0.583 4.924 4.340 0.001 0.000 0.262 122 Q C -1.233 174.634 176.000 -0.223 0.000 0.961 122 Q CA -0.512 55.336 55.803 0.076 0.000 0.882 122 Q CB 2.032 30.932 28.738 0.270 0.000 1.264 122 Q HN 0.592 nan 8.270 nan 0.000 0.446 123 V N 2.904 122.691 119.914 -0.211 0.000 2.509 123 V HA 0.319 4.439 4.120 0.001 0.000 0.284 123 V C 0.990 176.775 176.094 -0.515 0.000 1.047 123 V CA -0.248 61.794 62.300 -0.431 0.000 0.952 123 V CB 1.489 33.137 31.823 -0.292 0.000 0.988 123 V HN 0.985 nan 8.190 nan 0.000 0.469 124 G N 3.741 112.060 108.800 -0.803 0.000 3.353 124 G HA2 0.103 4.063 3.960 0.001 0.000 0.247 124 G HA3 0.103 4.063 3.960 0.001 0.000 0.247 124 G C -0.073 174.667 174.900 -0.267 0.000 1.025 124 G CA -0.139 44.705 45.100 -0.426 0.000 1.863 124 G HN 0.480 nan 8.290 nan 0.000 0.635 125 F N 2.068 121.915 119.950 -0.171 0.000 2.566 125 F HA 0.160 4.688 4.527 0.001 0.000 0.349 125 F C 1.934 177.548 175.800 -0.311 0.000 1.245 125 F CA -1.113 56.696 58.000 -0.317 0.000 1.169 125 F CB 0.845 39.658 39.000 -0.312 0.000 1.470 125 F HN 0.305 nan 8.300 nan 0.000 0.634 126 M N 1.047 120.554 119.600 -0.155 0.000 2.374 126 M HA -0.073 4.408 4.480 0.001 0.000 0.264 126 M C 1.652 177.789 176.300 -0.271 0.000 1.067 126 M CA 1.418 56.649 55.300 -0.116 0.000 1.103 126 M CB -0.830 31.603 32.600 -0.278 0.000 1.402 126 M HN 0.417 nan 8.290 nan 0.000 0.444 127 R N 1.142 121.333 120.500 -0.516 0.000 2.133 127 R HA -0.101 4.240 4.340 0.001 0.000 0.247 127 R C 2.275 178.347 176.300 -0.379 0.000 1.151 127 R CA 1.946 57.713 56.100 -0.556 0.000 0.971 127 R CB -0.557 29.279 30.300 -0.773 0.000 0.866 127 R HN 0.576 nan 8.270 nan 0.000 0.447 128 R N -0.492 119.655 120.500 -0.588 0.000 2.293 128 R HA -0.145 4.195 4.340 0.001 0.000 0.219 128 R C 0.892 176.808 176.300 -0.640 0.000 1.091 128 R CA 1.080 56.626 56.100 -0.923 0.000 1.004 128 R CB -0.053 29.290 30.300 -1.595 0.000 0.865 128 R HN 0.381 nan 8.270 nan 0.000 0.469 129 Y N -0.054 120.159 120.300 -0.143 0.000 2.444 129 Y HA 0.116 4.667 4.550 0.001 0.000 0.249 129 Y C 0.757 176.699 175.900 0.069 0.000 1.134 129 Y CA -0.855 57.228 58.100 -0.028 0.000 1.261 129 Y CB 0.239 38.673 38.460 -0.043 0.000 1.143 129 Y HN -0.020 nan 8.280 nan 0.000 0.523 130 D N 0.607 121.152 120.400 0.242 0.000 2.382 130 D HA -0.038 4.603 4.640 0.001 0.000 0.245 130 D C 1.220 177.687 176.300 0.277 0.000 1.120 130 D CA 0.702 54.895 54.000 0.321 0.000 0.890 130 D CB 1.618 42.746 40.800 0.546 0.000 1.201 130 D HN 0.280 nan 8.370 nan 0.000 0.433 131 S N 2.440 118.262 115.700 0.202 0.000 2.428 131 S HA -0.054 4.417 4.470 0.001 0.000 0.230 131 S C 1.968 176.639 174.600 0.120 0.000 1.014 131 S CA 0.818 59.106 58.200 0.146 0.000 0.957 131 S CB -0.358 62.902 63.200 0.101 0.000 0.784 131 S HN 0.620 nan 8.310 nan 0.000 0.499 132 G N 0.812 109.673 108.800 0.102 0.000 2.511 132 G HA2 -0.182 3.778 3.960 0.001 0.000 0.216 132 G HA3 -0.182 3.778 3.960 0.001 0.000 0.216 132 G C 1.195 176.110 174.900 0.025 0.000 1.218 132 G CA 1.000 46.104 45.100 0.006 0.000 0.788 132 G HN 0.556 nan 8.290 nan 0.000 0.560 133 Y N 0.464 120.855 120.300 0.152 0.000 2.274 133 Y HA -0.060 4.491 4.550 0.001 0.000 0.290 133 Y C 3.066 179.077 175.900 0.185 0.000 1.145 133 Y CA 0.748 58.952 58.100 0.174 0.000 1.203 133 Y CB -0.429 38.165 38.460 0.224 0.000 0.984 133 Y HN 0.041 nan 8.280 nan 0.000 0.533 134 V N -0.183 119.927 119.914 0.328 0.000 2.407 134 V HA -0.332 3.789 4.120 0.001 0.000 0.248 134 V C 2.063 178.233 176.094 0.127 0.000 1.055 134 V CA 1.985 64.437 62.300 0.253 0.000 1.049 134 V CB -0.559 31.388 31.823 0.207 0.000 0.662 134 V HN 0.448 nan 8.190 nan 0.000 0.455 135 Q N -0.631 119.221 119.800 0.088 0.000 2.079 135 Q HA -0.121 4.220 4.340 0.001 0.000 0.200 135 Q C 2.320 178.319 176.000 -0.001 0.000 0.974 135 Q CA 1.401 57.223 55.803 0.032 0.000 0.840 135 Q CB -0.202 28.547 28.738 0.018 0.000 0.898 135 Q HN 0.538 nan 8.270 nan 0.000 0.430 136 L N 0.635 121.859 121.223 0.003 0.000 2.012 136 L HA -0.243 4.098 4.340 0.001 0.000 0.210 136 L C 2.469 179.291 176.870 -0.080 0.000 1.073 136 L CA 1.152 55.975 54.840 -0.028 0.000 0.748 136 L CB -0.407 41.650 42.059 -0.003 0.000 0.891 136 L HN 0.120 nan 8.230 nan 0.000 0.431 137 K N 0.732 121.068 120.400 -0.106 0.000 2.044 137 K HA -0.247 4.074 4.320 0.001 0.000 0.210 137 K C 1.932 178.415 176.600 -0.194 0.000 1.049 137 K CA 1.774 57.898 56.287 -0.271 0.000 0.927 137 K CB -0.230 32.035 32.500 -0.392 0.000 0.713 137 K HN 0.217 nan 8.250 nan 0.000 0.443 138 E N -0.884 119.255 120.200 -0.102 0.000 2.085 138 E HA -0.172 4.178 4.350 0.001 0.000 0.194 138 E C 1.806 178.347 176.600 -0.098 0.000 0.994 138 E CA 1.261 57.612 56.400 -0.081 0.000 0.801 138 E CB -0.203 29.478 29.700 -0.031 0.000 0.743 138 E HN 0.465 nan 8.360 nan 0.000 0.453 139 A N 0.445 123.213 122.820 -0.085 0.000 1.898 139 A HA -0.132 4.189 4.320 0.001 0.000 0.216 139 A C 2.112 179.624 177.584 -0.120 0.000 1.181 139 A CA 0.905 52.894 52.037 -0.081 0.000 0.620 139 A CB -0.497 18.470 19.000 -0.054 0.000 0.819 139 A HN 0.188 nan 8.150 nan 0.000 0.442 140 L N -0.549 120.585 121.223 -0.147 0.000 2.056 140 L HA -0.169 4.172 4.340 0.001 0.000 0.207 140 L C 1.928 178.622 176.870 -0.294 0.000 1.078 140 L CA 1.326 56.056 54.840 -0.182 0.000 0.749 140 L CB -0.594 41.355 42.059 -0.184 0.000 0.901 140 L HN 0.269 nan 8.230 nan 0.000 0.433 141 D N -0.081 120.142 120.400 -0.294 0.000 2.218 141 D HA -0.143 4.498 4.640 0.001 0.000 0.204 141 D C 1.576 177.581 176.300 -0.492 0.000 0.976 141 D CA 0.940 54.728 54.000 -0.352 0.000 0.853 141 D CB -0.176 40.490 40.800 -0.223 0.000 0.939 141 D HN 0.247 nan 8.370 nan 0.000 0.481 142 N N 0.149 118.643 118.700 -0.344 0.000 2.336 142 N HA -0.049 4.691 4.740 0.001 0.000 0.189 142 N C -0.270 175.154 175.510 -0.144 0.000 1.113 142 N CA 0.129 53.046 53.050 -0.221 0.000 0.858 142 N CB 0.043 38.479 38.487 -0.084 0.000 0.970 142 N HN 0.269 nan 8.380 nan 0.000 0.471 143 H N -1.787 117.262 119.070 -0.035 0.000 2.862 143 H HA -0.120 4.437 4.556 0.001 0.000 0.290 143 H C 1.273 176.586 175.328 -0.024 0.000 1.211 143 H CA 0.326 56.356 56.048 -0.030 0.000 1.140 143 H CB -1.836 27.910 29.762 -0.025 0.000 1.341 143 H HN 0.002 nan 8.280 nan 0.000 0.392 144 V N 1.032 120.961 119.914 0.024 0.000 2.392 144 V HA -0.208 3.913 4.120 0.001 0.000 0.249 144 V C 2.333 178.440 176.094 0.020 0.000 1.059 144 V CA 2.395 64.705 62.300 0.016 0.000 1.051 144 V CB -0.228 31.589 31.823 -0.011 0.000 0.658 144 V HN 0.647 nan 8.190 nan 0.000 0.455 145 I N -2.963 117.617 120.570 0.016 0.000 3.936 145 I HA 0.621 4.792 4.170 0.001 0.000 0.330 145 I C 0.939 177.070 176.117 0.023 0.000 1.509 145 I CA 0.317 61.625 61.300 0.014 0.000 1.126 145 I CB -0.202 37.798 38.000 0.001 0.000 1.115 145 I HN 0.262 nan 8.210 nan 0.000 0.424 146 G N 2.298 111.127 108.800 0.048 0.000 2.566 146 G HA2 -0.258 3.703 3.960 0.001 0.000 0.280 146 G HA3 -0.258 3.703 3.960 0.001 0.000 0.280 146 G C -0.277 174.652 174.900 0.049 0.000 1.225 146 G CA 0.015 45.147 45.100 0.053 0.000 0.966 146 G HN 0.520 nan 8.290 nan 0.000 0.560 147 E N 2.367 122.584 120.200 0.028 0.000 2.180 147 E HA 0.339 4.690 4.350 0.001 0.000 0.283 147 E C -2.080 174.522 176.600 0.004 0.000 1.061 147 E CA -1.409 55.002 56.400 0.019 0.000 0.861 147 E CB 0.999 30.706 29.700 0.011 0.000 1.056 147 E HN 0.133 nan 8.360 nan 0.000 0.407 148 P HA -0.033 nan 4.420 nan 0.000 0.264 148 P C 0.275 177.566 177.300 -0.015 0.000 1.183 148 P CA 0.513 63.603 63.100 -0.017 0.000 0.763 148 P CB 0.586 32.270 31.700 -0.026 0.000 0.807 149 L N 1.450 122.660 121.223 -0.022 0.000 2.694 149 L HA 0.336 4.677 4.340 0.001 0.000 0.228 149 L C 0.835 177.681 176.870 -0.039 0.000 1.048 149 L CA 0.484 55.312 54.840 -0.020 0.000 0.887 149 L CB -0.025 42.028 42.059 -0.011 0.000 1.265 149 L HN 0.333 nan 8.230 nan 0.000 0.492 150 M N -0.086 119.468 119.600 -0.077 0.000 2.575 150 M HA 0.523 5.004 4.480 0.001 0.000 0.284 150 M C -1.483 174.675 176.300 -0.238 0.000 1.253 150 M CA -0.277 54.930 55.300 -0.156 0.000 0.861 150 M CB 3.604 36.089 32.600 -0.193 0.000 1.733 150 M HN -0.157 nan 8.290 nan 0.000 0.462 151 I N 1.256 121.646 120.570 -0.301 0.000 2.569 151 I HA 0.413 4.584 4.170 0.001 0.000 0.290 151 I C -1.152 174.748 176.117 -0.362 0.000 1.088 151 I CA -0.825 60.318 61.300 -0.261 0.000 1.047 151 I CB 1.902 39.859 38.000 -0.072 0.000 1.237 151 I HN 0.609 nan 8.210 nan 0.000 0.421 152 H N 4.726 123.815 119.070 0.030 0.000 2.495 152 H HA 0.668 5.225 4.556 0.001 0.000 0.348 152 H C -0.635 174.716 175.328 0.039 0.000 1.113 152 H CA -0.669 55.396 56.048 0.027 0.000 1.195 152 H CB 2.163 31.936 29.762 0.018 0.000 1.521 152 H HN 0.825 nan 8.280 nan 0.000 0.509 153 C N 0.768 120.160 119.300 0.153 0.000 3.321 153 C HA 0.960 5.420 4.460 0.001 0.000 0.329 153 C C -0.909 174.147 174.990 0.111 0.000 1.394 153 C CA -0.783 58.308 59.018 0.122 0.000 1.291 153 C CB 1.016 28.831 27.740 0.124 0.000 1.606 153 C HN 1.064 nan 8.230 nan 0.000 0.463 154 A N 0.245 123.130 122.820 0.108 0.000 2.547 154 A HA 0.827 5.148 4.320 0.001 0.000 0.297 154 A C -1.493 176.159 177.584 0.113 0.000 1.056 154 A CA -0.198 51.904 52.037 0.110 0.000 0.688 154 A CB 1.068 20.125 19.000 0.095 0.000 1.282 154 A HN 1.454 nan 8.150 nan 0.000 0.400 155 H N 1.515 120.592 119.070 0.012 0.000 2.991 155 H HA 0.563 5.120 4.556 0.001 0.000 0.304 155 H C -0.443 174.832 175.328 -0.088 0.000 1.040 155 H CA -0.500 55.521 56.048 -0.045 0.000 1.410 155 H CB 0.495 30.261 29.762 0.008 0.000 1.529 155 H HN 0.683 nan 8.280 nan 0.000 0.509 156 R N 3.411 123.899 120.500 -0.019 0.000 2.711 156 R HA 0.347 4.688 4.340 0.001 0.000 0.284 156 R C -1.043 175.125 176.300 -0.221 0.000 0.968 156 R CA -1.121 54.910 56.100 -0.115 0.000 0.924 156 R CB 2.038 32.231 30.300 -0.177 0.000 1.162 156 R HN 0.547 nan 8.270 nan 0.000 0.465 157 N N 1.260 119.854 118.700 -0.178 0.000 2.287 157 N HA 0.304 5.045 4.740 0.001 0.000 0.289 157 N C -2.394 173.008 175.510 -0.180 0.000 1.066 157 N CA -1.671 51.365 53.050 -0.024 0.000 0.841 157 N CB 2.417 40.962 38.487 0.096 0.000 1.599 157 N HN 0.078 nan 8.380 nan 0.000 0.476 158 P HA -0.056 nan 4.420 nan 0.000 0.213 158 P C -0.231 176.981 177.300 -0.147 0.000 1.170 158 P CA 1.306 64.307 63.100 -0.165 0.000 0.902 158 P CB 0.173 31.832 31.700 -0.069 0.000 0.789 159 T N -2.466 112.035 114.554 -0.088 0.000 2.821 159 T HA 0.501 4.852 4.350 0.001 0.000 0.306 159 T C -1.473 173.179 174.700 -0.080 0.000 1.313 159 T CA -0.719 61.333 62.100 -0.078 0.000 1.012 159 T CB 1.001 69.846 68.868 -0.038 0.000 1.298 159 T HN -0.194 nan 8.240 nan 0.000 0.502 160 V N 0.059 119.921 119.914 -0.088 0.000 3.155 160 V HA 1.058 5.178 4.120 0.001 0.000 0.313 160 V C 0.779 176.885 176.094 0.020 0.000 1.162 160 V CA -0.515 61.729 62.300 -0.093 0.000 1.048 160 V CB 1.201 32.861 31.823 -0.271 0.000 1.092 160 V HN 1.033 nan 8.190 nan 0.000 0.447 161 G N -0.359 108.488 108.800 0.079 0.000 2.535 161 G HA2 0.364 4.325 3.960 0.001 0.000 0.282 161 G HA3 0.364 4.325 3.960 0.001 0.000 0.282 161 G C -0.041 174.958 174.900 0.165 0.000 1.350 161 G CA 0.062 45.229 45.100 0.112 0.000 1.039 161 G HN 0.787 nan 8.290 nan 0.000 0.509 162 D N -0.267 120.226 120.400 0.154 0.000 2.348 162 D HA -0.089 4.552 4.640 0.001 0.000 0.216 162 D C 1.993 178.408 176.300 0.191 0.000 0.970 162 D CA 0.635 54.758 54.000 0.204 0.000 0.889 162 D CB 0.071 40.949 40.800 0.129 0.000 0.912 162 D HN 0.537 nan 8.370 nan 0.000 0.524 163 N N -0.308 118.488 118.700 0.160 0.000 2.412 163 N HA -0.150 4.590 4.740 0.001 0.000 0.184 163 N C 0.014 175.614 175.510 0.150 0.000 1.101 163 N CA -0.169 52.949 53.050 0.112 0.000 0.881 163 N CB -0.084 38.463 38.487 0.100 0.000 0.969 163 N HN 0.171 nan 8.380 nan 0.000 0.459 164 Y N 3.071 123.447 120.300 0.126 0.000 2.404 164 Y HA 0.154 4.704 4.550 0.001 0.000 0.344 164 Y C 0.449 176.457 175.900 0.180 0.000 0.995 164 Y CA -0.491 57.673 58.100 0.106 0.000 1.201 164 Y CB 0.602 39.102 38.460 0.067 0.000 1.151 164 Y HN -0.001 nan 8.280 nan 0.000 0.517 165 T N 0.523 114.939 114.554 -0.230 0.000 2.925 165 T HA 0.192 4.543 4.350 0.001 0.000 0.285 165 T C 1.100 175.704 174.700 -0.161 0.000 1.021 165 T CA -0.498 61.562 62.100 -0.068 0.000 1.042 165 T CB 1.627 70.440 68.868 -0.090 0.000 1.037 165 T HN 0.602 nan 8.240 nan 0.000 0.481 166 T N 1.562 116.120 114.554 0.008 0.000 2.721 166 T HA -0.187 4.163 4.350 0.001 0.000 0.268 166 T C 1.690 176.375 174.700 -0.026 0.000 1.038 166 T CA 2.164 64.287 62.100 0.039 0.000 1.145 166 T CB -0.546 68.374 68.868 0.088 0.000 0.858 166 T HN 0.917 nan 8.240 nan 0.000 0.459 167 D N 0.557 120.908 120.400 -0.083 0.000 2.194 167 D HA -0.065 4.576 4.640 0.001 0.000 0.204 167 D C 2.002 178.197 176.300 -0.175 0.000 0.964 167 D CA 0.672 54.613 54.000 -0.099 0.000 0.846 167 D CB -0.431 40.315 40.800 -0.091 0.000 0.962 167 D HN 0.388 nan 8.370 nan 0.000 0.490 168 M N 0.835 120.242 119.600 -0.322 0.000 2.267 168 M HA -0.073 4.407 4.480 0.001 0.000 0.263 168 M C 2.481 178.608 176.300 -0.288 0.000 1.063 168 M CA 1.406 56.440 55.300 -0.443 0.000 1.090 168 M CB -0.225 31.848 32.600 -0.879 0.000 1.392 168 M HN 0.118 nan 8.290 nan 0.000 0.422 169 A N 0.118 122.839 122.820 -0.164 0.000 1.978 169 A HA -0.100 4.221 4.320 0.001 0.000 0.220 169 A C 1.954 179.510 177.584 -0.048 0.000 1.170 169 A CA 1.948 54.016 52.037 0.051 0.000 0.636 169 A CB -0.759 18.304 19.000 0.105 0.000 0.810 169 A HN 0.472 nan 8.150 nan 0.000 0.448 170 V N -4.729 115.136 119.914 -0.081 0.000 3.578 170 V HA 0.235 4.356 4.120 0.001 0.000 0.290 170 V C 1.511 177.549 176.094 -0.094 0.000 1.376 170 V CA 0.670 62.916 62.300 -0.090 0.000 1.083 170 V CB 0.145 31.915 31.823 -0.088 0.000 0.911 170 V HN 0.098 nan 8.190 nan 0.000 0.433 171 V N 0.016 119.865 119.914 -0.108 0.000 3.013 171 V HA 0.178 4.299 4.120 0.001 0.000 0.238 171 V C 1.885 177.918 176.094 -0.102 0.000 1.161 171 V CA 1.516 63.754 62.300 -0.104 0.000 1.170 171 V CB 0.429 32.177 31.823 -0.125 0.000 0.917 171 V HN 0.421 nan 8.190 nan 0.000 0.478 172 D N -0.776 119.547 120.400 -0.128 0.000 2.380 172 D HA 0.056 4.697 4.640 0.001 0.000 0.212 172 D C 1.895 178.078 176.300 -0.194 0.000 1.021 172 D CA 0.987 54.907 54.000 -0.135 0.000 0.884 172 D CB 0.850 41.579 40.800 -0.119 0.000 1.001 172 D HN 0.329 nan 8.370 nan 0.000 0.506 173 T N 0.628 115.073 114.554 -0.181 0.000 3.146 173 T HA 0.040 4.391 4.350 0.001 0.000 0.235 173 T C 1.581 176.106 174.700 -0.291 0.000 0.985 173 T CA -0.152 61.761 62.100 -0.312 0.000 1.265 173 T CB -0.078 68.608 68.868 -0.303 0.000 0.946 173 T HN -0.057 nan 8.240 nan 0.000 0.418 174 L N 2.383 123.498 121.223 -0.179 0.000 2.642 174 L HA 0.148 4.489 4.340 0.001 0.000 0.236 174 L C 2.069 178.925 176.870 -0.024 0.000 1.169 174 L CA 0.719 55.518 54.840 -0.068 0.000 0.851 174 L CB -0.538 41.478 42.059 -0.072 0.000 0.968 174 L HN 0.088 nan 8.230 nan 0.000 0.453 175 V N -0.737 119.155 119.914 -0.038 0.000 2.427 175 V HA -0.275 3.846 4.120 0.001 0.000 0.248 175 V C 2.408 178.636 176.094 0.223 0.000 1.051 175 V CA 1.846 64.191 62.300 0.076 0.000 1.048 175 V CB -0.554 31.343 31.823 0.124 0.000 0.666 175 V HN 0.646 nan 8.190 nan 0.000 0.456 176 H N 0.163 119.306 119.070 0.122 0.000 2.357 176 H HA -0.039 4.518 4.556 0.001 0.000 0.301 176 H C 2.283 177.567 175.328 -0.073 0.000 1.082 176 H CA 1.761 57.837 56.048 0.045 0.000 1.342 176 H CB -0.442 29.374 29.762 0.090 0.000 1.389 176 H HN 0.481 nan 8.280 nan 0.000 0.511 177 E N 0.556 120.844 120.200 0.147 0.000 2.058 177 E HA -0.115 4.236 4.350 0.001 0.000 0.194 177 E C 2.377 178.997 176.600 0.034 0.000 0.997 177 E CA 0.934 57.386 56.400 0.087 0.000 0.801 177 E CB -0.323 29.448 29.700 0.119 0.000 0.746 177 E HN 0.386 nan 8.360 nan 0.000 0.450 178 I N 0.572 121.144 120.570 0.004 0.000 2.208 178 I HA -0.295 3.876 4.170 0.001 0.000 0.245 178 I C 2.125 178.300 176.117 0.097 0.000 1.097 178 I CA 1.643 62.950 61.300 0.011 0.000 1.363 178 I CB -0.251 37.709 38.000 -0.067 0.000 1.051 178 I HN 0.177 nan 8.210 nan 0.000 0.413 179 D N 0.308 120.593 120.400 -0.192 0.000 2.091 179 D HA -0.174 4.467 4.640 0.001 0.000 0.199 179 D C 2.213 178.331 176.300 -0.305 0.000 0.980 179 D CA 1.074 54.809 54.000 -0.443 0.000 0.831 179 D CB 0.045 39.971 40.800 -1.456 0.000 0.987 179 D HN 0.035 nan 8.370 nan 0.000 0.460 180 V N 0.258 120.006 119.914 -0.276 0.000 2.407 180 V HA -0.167 3.954 4.120 0.001 0.000 0.248 180 V C 2.340 178.437 176.094 0.005 0.000 1.055 180 V CA 1.380 63.572 62.300 -0.178 0.000 1.049 180 V CB -0.375 31.204 31.823 -0.407 0.000 0.662 180 V HN 0.331 nan 8.190 nan 0.000 0.455 181 L N 0.121 121.377 121.223 0.055 0.000 2.046 181 L HA -0.184 4.156 4.340 0.001 0.000 0.208 181 L C 2.539 179.464 176.870 0.093 0.000 1.077 181 L CA 2.247 57.162 54.840 0.125 0.000 0.747 181 L CB -0.931 41.246 42.059 0.197 0.000 0.896 181 L HN 0.698 nan 8.230 nan 0.000 0.432 182 H N -2.452 116.653 119.070 0.059 0.000 2.470 182 H HA -0.218 4.339 4.556 0.001 0.000 0.289 182 H C 1.978 177.283 175.328 -0.038 0.000 1.033 182 H CA 0.814 56.785 56.048 -0.129 0.000 1.331 182 H CB -0.595 28.875 29.762 -0.488 0.000 1.414 182 H HN 0.395 nan 8.280 nan 0.000 0.545 183 W N 1.531 122.333 121.300 -0.830 0.000 2.342 183 W HA -0.127 4.534 4.660 0.001 0.000 0.297 183 W C 1.452 177.821 176.519 -0.251 0.000 1.213 183 W CA 1.750 58.771 57.345 -0.539 0.000 1.251 183 W CB -0.424 28.747 29.460 -0.481 0.000 1.136 183 W HN 0.281 nan 8.180 nan 0.000 0.526 184 L N 0.221 121.210 121.223 -0.390 0.000 2.044 184 L HA -0.172 4.168 4.340 0.001 0.000 0.205 184 L C 2.430 179.088 176.870 -0.353 0.000 1.075 184 L CA 1.690 56.218 54.840 -0.520 0.000 0.747 184 L CB -1.108 40.821 42.059 -0.217 0.000 0.903 184 L HN 0.028 nan 8.230 nan 0.000 0.435 185 V N -4.070 115.730 119.914 -0.191 0.000 3.541 185 V HA 0.128 4.249 4.120 0.001 0.000 0.267 185 V C 0.775 176.807 176.094 -0.104 0.000 1.213 185 V CA 0.356 62.584 62.300 -0.121 0.000 1.149 185 V CB -0.848 30.944 31.823 -0.053 0.000 0.822 185 V HN 0.703 nan 8.190 nan 0.000 0.462 186 N N 1.213 119.842 118.700 -0.118 0.000 2.708 186 N HA -0.189 4.552 4.740 0.001 0.000 0.255 186 N C -0.757 174.744 175.510 -0.016 0.000 1.046 186 N CA 1.256 54.271 53.050 -0.058 0.000 0.715 186 N CB -1.455 36.986 38.487 -0.076 0.000 0.895 186 N HN 0.912 nan 8.380 nan 0.000 0.545 187 D N -0.619 119.776 120.400 -0.010 0.000 2.615 187 D HA 0.423 5.063 4.640 0.001 0.000 0.267 187 D C -1.432 174.776 176.300 -0.154 0.000 1.236 187 D CA -0.377 53.594 54.000 -0.049 0.000 0.839 187 D CB 1.077 41.849 40.800 -0.047 0.000 1.380 187 D HN 0.124 nan 8.370 nan 0.000 0.433 188 D N 0.534 120.824 120.400 -0.184 0.000 2.248 188 D HA 0.236 4.877 4.640 0.001 0.000 0.246 188 D C -0.311 175.832 176.300 -0.261 0.000 1.027 188 D CA -0.262 53.545 54.000 -0.322 0.000 0.853 188 D CB 0.964 41.670 40.800 -0.156 0.000 1.243 188 D HN 0.250 nan 8.370 nan 0.000 0.462 189 Y N 0.806 121.050 120.300 -0.093 0.000 2.480 189 Y HA 0.080 4.631 4.550 0.001 0.000 0.338 189 Y C 1.671 177.537 175.900 -0.057 0.000 1.220 189 Y CA 0.070 58.127 58.100 -0.072 0.000 1.430 189 Y CB 0.854 39.255 38.460 -0.098 0.000 1.311 189 Y HN 0.520 nan 8.280 nan 0.000 0.575 190 E N 0.481 120.760 120.200 0.132 0.000 2.756 190 E HA 0.136 4.487 4.350 0.001 0.000 0.192 190 E C -0.280 176.343 176.600 0.038 0.000 1.022 190 E CA 0.447 56.883 56.400 0.060 0.000 1.224 190 E CB 0.420 30.146 29.700 0.044 0.000 1.252 190 E HN 0.593 nan 8.360 nan 0.000 0.494 191 S N 0.411 116.128 115.700 0.029 0.000 2.607 191 S HA 0.675 5.146 4.470 0.001 0.000 0.303 191 S C -0.425 174.160 174.600 -0.025 0.000 1.086 191 S CA -0.443 57.758 58.200 0.001 0.000 0.995 191 S CB 1.945 65.145 63.200 0.000 0.000 1.084 191 S HN 0.339 nan 8.310 nan 0.000 0.507 192 V N -0.905 118.982 119.914 -0.045 0.000 2.962 192 V HA 0.823 4.944 4.120 0.001 0.000 0.313 192 V C -1.084 174.978 176.094 -0.054 0.000 1.099 192 V CA -0.649 61.608 62.300 -0.073 0.000 0.971 192 V CB 1.334 33.090 31.823 -0.111 0.000 1.028 192 V HN 1.172 nan 8.190 nan 0.000 0.430 193 Q N 1.801 121.565 119.800 -0.060 0.000 2.345 193 Q HA 0.777 5.118 4.340 0.001 0.000 0.275 193 Q C -2.284 173.675 176.000 -0.069 0.000 1.063 193 Q CA -0.666 55.109 55.803 -0.047 0.000 0.819 193 Q CB 2.880 31.599 28.738 -0.031 0.000 1.356 193 Q HN 0.850 nan 8.270 nan 0.000 0.418 194 V N 4.749 124.623 119.914 -0.066 0.000 2.487 194 V HA 0.562 4.683 4.120 0.001 0.000 0.298 194 V C -0.568 175.451 176.094 -0.125 0.000 1.028 194 V CA -0.535 61.684 62.300 -0.134 0.000 0.860 194 V CB 1.729 33.457 31.823 -0.159 0.000 0.991 194 V HN 0.687 nan 8.190 nan 0.000 0.427 195 I N 4.591 125.044 120.570 -0.194 0.000 2.436 195 I HA 0.445 4.615 4.170 0.001 0.000 0.289 195 I C -1.303 174.692 176.117 -0.203 0.000 1.010 195 I CA -0.649 60.587 61.300 -0.106 0.000 1.098 195 I CB 1.905 39.872 38.000 -0.055 0.000 1.266 195 I HN 0.504 nan 8.210 nan 0.000 0.434 196 Y N 6.270 126.554 120.300 -0.028 0.000 2.367 196 Y HA 0.404 4.955 4.550 0.001 0.000 0.342 196 Y C -1.974 173.900 175.900 -0.043 0.000 0.979 196 Y CA -1.912 56.167 58.100 -0.036 0.000 1.161 196 Y CB 0.603 39.045 38.460 -0.030 0.000 1.155 196 Y HN 0.382 nan 8.280 nan 0.000 0.503 197 P HA 0.143 nan 4.420 nan 0.000 0.278 197 P C -0.849 176.458 177.300 0.012 0.000 1.266 197 P CA -1.104 61.999 63.100 0.005 0.000 0.807 197 P CB 0.665 32.330 31.700 -0.057 0.000 1.094 198 K N 1.230 121.626 120.400 -0.007 0.000 2.502 198 K HA -0.171 4.149 4.320 0.001 0.000 0.268 198 K C 0.211 176.794 176.600 -0.028 0.000 1.025 198 K CA 0.570 56.849 56.287 -0.014 0.000 1.139 198 K CB 0.080 32.568 32.500 -0.020 0.000 0.810 198 K HN 0.323 nan 8.250 nan 0.000 0.483 199 K N 3.116 123.508 120.400 -0.013 0.000 2.270 199 K HA 0.030 4.350 4.320 0.001 0.000 0.276 199 K C -0.373 176.216 176.600 -0.018 0.000 1.023 199 K CA -0.406 55.873 56.287 -0.014 0.000 0.955 199 K CB 1.082 33.581 32.500 -0.001 0.000 0.975 199 K HN 0.585 nan 8.250 nan 0.000 0.471 200 S N 2.082 117.772 115.700 -0.017 0.000 2.592 200 S HA 0.065 4.536 4.470 0.001 0.000 0.271 200 S C 0.874 175.505 174.600 0.053 0.000 1.326 200 S CA -0.386 57.832 58.200 0.029 0.000 1.024 200 S CB 0.728 63.994 63.200 0.109 0.000 0.921 200 S HN 0.764 nan 8.310 nan 0.000 0.527 201 K N 2.719 123.157 120.400 0.062 0.000 2.432 201 K HA 0.066 4.387 4.320 0.001 0.000 0.196 201 K C 0.541 177.173 176.600 0.052 0.000 1.038 201 K CA 0.730 57.045 56.287 0.047 0.000 0.986 201 K CB -0.189 32.337 32.500 0.043 0.000 0.782 201 K HN 0.427 nan 8.250 nan 0.000 0.485 202 N N 1.162 119.912 118.700 0.083 0.000 2.373 202 N HA 0.060 4.801 4.740 0.001 0.000 0.181 202 N C 0.073 175.615 175.510 0.053 0.000 1.082 202 N CA 0.421 53.512 53.050 0.068 0.000 0.885 202 N CB 0.472 39.006 38.487 0.079 0.000 0.977 202 N HN 0.290 nan 8.380 nan 0.000 0.462 203 A N 1.150 124.007 122.820 0.061 0.000 2.363 203 A HA 0.429 4.749 4.320 0.001 0.000 0.270 203 A C 0.573 178.137 177.584 -0.033 0.000 1.121 203 A CA -0.466 51.584 52.037 0.023 0.000 0.800 203 A CB 0.294 19.319 19.000 0.041 0.000 1.052 203 A HN 0.162 nan 8.150 nan 0.000 0.493 204 L N 2.634 123.798 121.223 -0.098 0.000 2.473 204 L HA 0.085 4.426 4.340 0.001 0.000 0.265 204 L C -1.178 175.573 176.870 -0.198 0.000 1.243 204 L CA -1.156 53.586 54.840 -0.163 0.000 0.822 204 L CB 0.262 42.153 42.059 -0.281 0.000 1.101 204 L HN 0.537 nan 8.230 nan 0.000 0.507 205 P HA -0.133 nan 4.420 nan 0.000 0.217 205 P C 0.986 178.256 177.300 -0.050 0.000 1.151 205 P CA 1.349 64.415 63.100 -0.058 0.000 0.828 205 P CB -0.038 31.668 31.700 0.010 0.000 0.788 206 H N -2.398 116.687 119.070 0.024 0.000 2.547 206 H HA 0.178 4.735 4.556 0.001 0.000 0.272 206 H C 0.598 175.941 175.328 0.026 0.000 0.989 206 H CA -0.169 55.889 56.048 0.017 0.000 1.214 206 H CB -0.837 28.935 29.762 0.017 0.000 1.389 206 H HN 0.053 nan 8.280 nan 0.000 0.577 207 L N 1.424 122.515 121.223 -0.220 0.000 2.309 207 L HA 0.354 4.694 4.340 0.001 0.000 0.282 207 L C -0.800 176.080 176.870 0.017 0.000 1.036 207 L CA -0.844 53.973 54.840 -0.039 0.000 0.806 207 L CB 1.553 43.573 42.059 -0.064 0.000 1.220 207 L HN 0.110 nan 8.230 nan 0.000 0.429 208 K N 3.801 124.259 120.400 0.096 0.000 2.292 208 K HA 0.436 4.756 4.320 0.001 0.000 0.270 208 K C -1.392 175.326 176.600 0.196 0.000 1.062 208 K CA -0.454 55.921 56.287 0.146 0.000 0.916 208 K CB 0.850 33.470 32.500 0.199 0.000 1.166 208 K HN 0.468 nan 8.250 nan 0.000 0.458 209 D N 3.678 124.153 120.400 0.125 0.000 2.890 209 D HA 0.295 4.936 4.640 0.001 0.000 0.233 209 D C -2.696 173.573 176.300 -0.053 0.000 1.306 209 D CA -1.793 52.260 54.000 0.087 0.000 0.929 209 D CB 2.028 42.915 40.800 0.145 0.000 1.512 209 D HN 0.115 nan 8.370 nan 0.000 0.568 210 P HA 0.396 nan 4.420 nan 0.000 0.293 210 P C -1.068 176.177 177.300 -0.093 0.000 1.304 210 P CA -0.499 62.503 63.100 -0.163 0.000 0.767 210 P CB 0.822 32.311 31.700 -0.351 0.000 1.247 211 Q N -0.851 118.874 119.800 -0.126 0.000 2.416 211 Q HA 0.620 4.960 4.340 0.001 0.000 0.281 211 Q C -0.935 174.958 176.000 -0.178 0.000 1.067 211 Q CA -0.685 54.965 55.803 -0.255 0.000 0.809 211 Q CB 2.292 30.823 28.738 -0.346 0.000 1.418 211 Q HN 0.299 nan 8.270 nan 0.000 0.411 212 I N 1.460 121.911 120.570 -0.198 0.000 2.493 212 I HA 0.507 4.677 4.170 0.001 0.000 0.298 212 I C -0.757 175.276 176.117 -0.140 0.000 0.998 212 I CA -1.157 60.070 61.300 -0.121 0.000 1.137 212 I CB 2.011 39.961 38.000 -0.082 0.000 1.310 212 I HN 0.288 nan 8.210 nan 0.000 0.445 213 V N 6.653 126.508 119.914 -0.098 0.000 2.409 213 V HA 0.280 4.400 4.120 0.001 0.000 0.290 213 V C -0.046 176.002 176.094 -0.077 0.000 1.017 213 V CA -0.627 61.609 62.300 -0.105 0.000 0.841 213 V CB 1.900 33.653 31.823 -0.117 0.000 1.003 213 V HN 0.386 nan 8.190 nan 0.000 0.426 214 V N 6.534 126.408 119.914 -0.067 0.000 2.607 214 V HA 0.544 4.664 4.120 0.001 0.000 0.289 214 V C -0.057 175.998 176.094 -0.065 0.000 1.053 214 V CA -0.251 62.020 62.300 -0.047 0.000 0.996 214 V CB 1.645 33.451 31.823 -0.028 0.000 0.995 214 V HN 0.682 nan 8.190 nan 0.000 0.476 215 I N 3.488 124.024 120.570 -0.058 0.000 2.610 215 I HA 0.408 4.579 4.170 0.001 0.000 0.289 215 I C -0.627 175.489 176.117 -0.002 0.000 1.163 215 I CA -0.472 60.784 61.300 -0.073 0.000 1.044 215 I CB 2.368 40.256 38.000 -0.186 0.000 1.251 215 I HN 0.627 nan 8.210 nan 0.000 0.424 216 E N 4.043 124.260 120.200 0.028 0.000 2.183 216 E HA 0.465 4.816 4.350 0.001 0.000 0.271 216 E C -0.391 176.274 176.600 0.109 0.000 0.919 216 E CA -0.754 55.680 56.400 0.056 0.000 0.781 216 E CB 2.344 32.063 29.700 0.032 0.000 1.140 216 E HN 0.642 nan 8.360 nan 0.000 0.402 217 T N -0.676 113.941 114.554 0.106 0.000 2.814 217 T HA 0.224 4.575 4.350 0.001 0.000 0.284 217 T C 0.977 175.702 174.700 0.041 0.000 0.998 217 T CA -0.584 61.568 62.100 0.088 0.000 0.935 217 T CB 1.081 69.979 68.868 0.050 0.000 1.167 217 T HN 0.334 nan 8.240 nan 0.000 0.545 218 K N 0.011 120.421 120.400 0.016 0.000 2.062 218 K HA 0.077 4.398 4.320 0.001 0.000 0.205 218 K C 2.489 179.095 176.600 0.010 0.000 1.051 218 K CA 1.085 57.380 56.287 0.012 0.000 0.941 218 K CB -0.718 31.784 32.500 0.004 0.000 0.719 218 K HN 0.766 nan 8.250 nan 0.000 0.440 219 G N -0.086 108.717 108.800 0.006 0.000 2.471 219 G HA2 -0.062 3.898 3.960 0.001 0.000 0.219 219 G HA3 -0.062 3.898 3.960 0.001 0.000 0.219 219 G C 0.907 175.812 174.900 0.008 0.000 1.125 219 G CA 0.884 45.987 45.100 0.005 0.000 0.775 219 G HN 0.463 nan 8.290 nan 0.000 0.548 220 G N -0.738 108.069 108.800 0.013 0.000 2.175 220 G HA2 -0.209 3.752 3.960 0.001 0.000 0.182 220 G HA3 -0.209 3.752 3.960 0.001 0.000 0.182 220 G C 0.309 175.217 174.900 0.012 0.000 1.003 220 G CA -0.174 44.934 45.100 0.013 0.000 0.666 220 G HN 0.418 nan 8.290 nan 0.000 0.506 221 I N 1.337 121.915 120.570 0.014 0.000 2.683 221 I HA 0.230 4.401 4.170 0.001 0.000 0.286 221 I C 0.635 176.762 176.117 0.015 0.000 1.175 221 I CA 0.154 61.459 61.300 0.009 0.000 1.429 221 I CB 1.075 39.084 38.000 0.014 0.000 1.371 221 I HN -0.085 nan 8.210 nan 0.000 0.569 222 V N 8.218 128.128 119.914 -0.006 0.000 2.357 222 V HA 0.405 4.525 4.120 0.001 0.000 0.284 222 V C 0.079 176.154 176.094 -0.033 0.000 1.018 222 V CA -0.451 61.845 62.300 -0.006 0.000 0.841 222 V CB 1.341 33.163 31.823 -0.002 0.000 0.991 222 V HN 0.430 nan 8.190 nan 0.000 0.437 223 I N 6.312 126.873 120.570 -0.014 0.000 2.354 223 I HA 0.446 4.617 4.170 0.001 0.000 0.292 223 I C -0.145 175.965 176.117 -0.011 0.000 0.989 223 I CA -0.376 60.910 61.300 -0.024 0.000 1.188 223 I CB 1.448 39.448 38.000 -0.000 0.000 1.342 223 I HN 0.722 nan 8.210 nan 0.000 0.457 224 N N 6.089 124.800 118.700 0.018 0.000 2.372 224 N HA 0.686 5.427 4.740 0.001 0.000 0.285 224 N C -1.298 174.244 175.510 0.054 0.000 1.008 224 N CA -0.634 52.441 53.050 0.041 0.000 0.880 224 N CB 2.715 41.246 38.487 0.073 0.000 1.239 224 N HN 0.535 nan 8.380 nan 0.000 0.484 225 A N 1.480 124.311 122.820 0.019 0.000 2.318 225 A HA 0.345 4.666 4.320 0.001 0.000 0.317 225 A C -0.346 177.249 177.584 0.019 0.000 1.159 225 A CA -0.769 51.286 52.037 0.030 0.000 0.799 225 A CB 1.164 20.169 19.000 0.009 0.000 1.194 225 A HN 0.804 nan 8.150 nan 0.000 0.479 226 E N 2.743 122.972 120.200 0.048 0.000 2.175 226 E HA 0.570 4.921 4.350 0.001 0.000 0.278 226 E C -1.492 175.150 176.600 0.069 0.000 0.969 226 E CA -0.432 55.993 56.400 0.041 0.000 0.796 226 E CB 0.836 30.571 29.700 0.058 0.000 1.104 226 E HN 0.566 nan 8.360 nan 0.000 0.395 227 I N 5.229 125.825 120.570 0.044 0.000 2.420 227 I HA 0.169 4.339 4.170 0.001 0.000 0.282 227 I C -1.271 174.926 176.117 0.132 0.000 1.019 227 I CA -0.795 60.544 61.300 0.064 0.000 1.130 227 I CB 1.039 39.038 38.000 -0.002 0.000 1.262 227 I HN 0.475 nan 8.210 nan 0.000 0.454 228 Y N 7.614 127.909 120.300 -0.009 0.000 2.646 228 Y HA 0.334 4.885 4.550 0.001 0.000 0.334 228 Y C 0.541 176.413 175.900 -0.047 0.000 1.004 228 Y CA -1.502 56.589 58.100 -0.014 0.000 1.301 228 Y CB 1.454 39.920 38.460 0.009 0.000 1.093 228 Y HN 0.411 nan 8.280 nan 0.000 0.530 229 V N 1.511 121.497 119.914 0.120 0.000 3.623 229 V HA 0.225 4.346 4.120 0.001 0.000 0.271 229 V C 0.123 176.106 176.094 -0.184 0.000 1.248 229 V CA 0.938 63.165 62.300 -0.121 0.000 1.156 229 V CB -0.205 31.436 31.823 -0.303 0.000 0.870 229 V HN 0.705 nan 8.190 nan 0.000 0.453 230 N N 0.363 118.954 118.700 -0.181 0.000 2.553 230 N HA 0.179 4.920 4.740 0.001 0.000 0.298 230 N C 1.121 176.273 175.510 -0.596 0.000 1.596 230 N CA 0.658 53.580 53.050 -0.213 0.000 0.910 230 N CB 0.968 39.481 38.487 0.043 0.000 1.336 230 N HN 0.787 nan 8.380 nan 0.000 0.497 231 C N -0.176 118.480 119.300 -1.074 0.000 2.500 231 C HA 0.208 4.668 4.460 0.001 0.000 0.273 231 C C 1.776 176.521 174.990 -0.408 0.000 1.428 231 C CA 0.138 58.450 59.018 -1.176 0.000 1.766 231 C CB -0.809 26.318 27.740 -1.021 0.000 1.817 231 C HN 0.674 nan 8.230 nan 0.000 0.543 232 K N -0.564 119.647 120.400 -0.315 0.000 3.443 232 K HA -0.398 3.923 4.320 0.001 0.000 0.323 232 K C 1.132 177.690 176.600 -0.070 0.000 0.757 232 K CA 2.212 58.423 56.287 -0.127 0.000 1.417 232 K CB -2.074 30.408 32.500 -0.030 0.000 1.338 232 K HN 0.789 nan 8.250 nan 0.000 0.459 233 Y N -1.119 119.134 120.300 -0.079 0.000 2.286 233 Y HA 0.363 4.914 4.550 0.001 0.000 0.293 233 Y C 0.988 176.872 175.900 -0.027 0.000 1.124 233 Y CA 1.126 59.199 58.100 -0.044 0.000 1.178 233 Y CB 0.010 38.446 38.460 -0.040 0.000 1.010 233 Y HN 0.266 nan 8.280 nan 0.000 0.536 234 G N -1.191 107.278 108.800 -0.551 0.000 2.341 234 G HA2 0.243 4.203 3.960 0.001 0.000 0.299 234 G HA3 0.243 4.203 3.960 0.001 0.000 0.299 234 G C -2.411 172.311 174.900 -0.297 0.000 1.274 234 G CA -0.862 44.080 45.100 -0.263 0.000 0.853 234 G HN 0.209 nan 8.290 nan 0.000 0.493 235 Y N 1.301 121.501 120.300 -0.166 0.000 2.328 235 Y HA 0.660 5.211 4.550 0.001 0.000 0.337 235 Y C -1.106 174.754 175.900 -0.065 0.000 1.008 235 Y CA -0.575 57.471 58.100 -0.091 0.000 1.129 235 Y CB 1.969 40.443 38.460 0.024 0.000 1.185 235 Y HN 0.505 nan 8.280 nan 0.000 0.476 236 D N 6.011 126.041 120.400 -0.617 0.000 2.966 236 D HA 0.356 4.997 4.640 0.001 0.000 0.222 236 D C -1.759 174.326 176.300 -0.358 0.000 1.292 236 D CA -0.306 53.510 54.000 -0.307 0.000 0.907 236 D CB 1.293 42.062 40.800 -0.051 0.000 1.621 236 D HN 0.374 nan 8.370 nan 0.000 0.557 237 I N 3.196 123.623 120.570 -0.238 0.000 2.406 237 I HA 0.383 4.554 4.170 0.001 0.000 0.290 237 I C -0.375 175.717 176.117 -0.041 0.000 0.999 237 I CA -0.659 60.552 61.300 -0.147 0.000 1.124 237 I CB 1.513 39.494 38.000 -0.032 0.000 1.289 237 I HN 0.320 nan 8.210 nan 0.000 0.441 238 Q N 4.442 124.245 119.800 0.005 0.000 2.347 238 Q HA 0.465 4.805 4.340 0.001 0.000 0.271 238 Q C -1.196 174.834 176.000 0.051 0.000 1.064 238 Q CA -0.338 55.475 55.803 0.016 0.000 0.800 238 Q CB 3.299 32.054 28.738 0.029 0.000 1.304 238 Q HN 0.751 nan 8.270 nan 0.000 0.438 239 C N 2.280 121.596 119.300 0.026 0.000 2.599 239 C HA 0.524 4.984 4.460 0.001 0.000 0.354 239 C C -1.011 173.998 174.990 0.032 0.000 1.092 239 C CA -0.247 58.806 59.018 0.058 0.000 1.280 239 C CB 1.046 28.843 27.740 0.095 0.000 1.829 239 C HN 0.993 nan 8.230 nan 0.000 0.454 240 E N 5.369 125.607 120.200 0.064 0.000 2.199 240 E HA 0.662 5.013 4.350 0.001 0.000 0.265 240 E C -1.258 175.357 176.600 0.024 0.000 0.882 240 E CA -0.545 55.890 56.400 0.059 0.000 0.759 240 E CB 1.207 30.979 29.700 0.120 0.000 1.148 240 E HN 0.768 nan 8.360 nan 0.000 0.412 241 I N 4.879 125.452 120.570 0.004 0.000 2.354 241 I HA 0.241 4.411 4.170 0.001 0.000 0.286 241 I C -0.640 175.465 176.117 -0.020 0.000 1.007 241 I CA -1.071 60.214 61.300 -0.026 0.000 1.167 241 I CB 1.692 39.679 38.000 -0.021 0.000 1.320 241 I HN 0.318 nan 8.210 nan 0.000 0.458 242 V N 6.068 125.957 119.914 -0.042 0.000 2.385 242 V HA 0.503 4.624 4.120 0.001 0.000 0.269 242 V C 0.836 176.920 176.094 -0.017 0.000 1.043 242 V CA -0.268 62.026 62.300 -0.011 0.000 0.906 242 V CB 0.835 32.663 31.823 0.008 0.000 0.995 242 V HN 0.897 nan 8.190 nan 0.000 0.467 243 G N 2.858 111.655 108.800 -0.005 0.000 2.705 243 G HA2 0.449 4.409 3.960 0.001 0.000 0.299 243 G HA3 0.449 4.409 3.960 0.001 0.000 0.299 243 G C 0.379 175.281 174.900 0.004 0.000 1.315 243 G CA -0.354 44.744 45.100 -0.003 0.000 1.045 243 G HN 0.643 nan 8.290 nan 0.000 0.517 244 E N -0.707 119.496 120.200 0.005 0.000 2.110 244 E HA -0.091 4.260 4.350 0.001 0.000 0.193 244 E C 0.585 177.190 176.600 0.007 0.000 0.988 244 E CA 1.306 57.710 56.400 0.006 0.000 0.804 244 E CB 0.213 29.916 29.700 0.005 0.000 0.745 244 E HN 0.344 nan 8.360 nan 0.000 0.458 245 D N -1.300 119.105 120.400 0.009 0.000 2.503 245 D HA 0.247 4.888 4.640 0.001 0.000 0.218 245 D C 0.059 176.364 176.300 0.009 0.000 1.183 245 D CA 0.262 54.267 54.000 0.008 0.000 0.827 245 D CB 1.512 42.317 40.800 0.009 0.000 1.034 245 D HN 0.164 nan 8.370 nan 0.000 0.510 246 G N -0.146 108.660 108.800 0.009 0.000 2.328 246 G HA2 0.417 4.378 3.960 0.001 0.000 0.295 246 G HA3 0.417 4.378 3.960 0.001 0.000 0.295 246 G C -1.797 173.108 174.900 0.008 0.000 1.413 246 G CA -0.817 44.288 45.100 0.008 0.000 0.817 246 G HN -0.013 nan 8.290 nan 0.000 0.546 247 I N 0.992 121.567 120.570 0.009 0.000 2.498 247 I HA 0.540 4.710 4.170 0.001 0.000 0.290 247 I C -0.069 176.049 176.117 0.003 0.000 1.032 247 I CA -0.984 60.322 61.300 0.010 0.000 1.073 247 I CB 1.980 39.993 38.000 0.022 0.000 1.251 247 I HN 0.650 nan 8.210 nan 0.000 0.426 248 I N 2.603 123.172 120.570 -0.003 0.000 2.603 248 I HA 0.680 4.851 4.170 0.001 0.000 0.300 248 I C -1.023 175.087 176.117 -0.012 0.000 1.017 248 I CA -0.706 60.587 61.300 -0.011 0.000 1.098 248 I CB 2.190 40.177 38.000 -0.022 0.000 1.279 248 I HN 0.566 nan 8.210 nan 0.000 0.437 249 K N 4.539 124.926 120.400 -0.022 0.000 2.464 249 K HA 0.490 4.811 4.320 0.001 0.000 0.253 249 K C -1.510 175.054 176.600 -0.060 0.000 0.933 249 K CA -0.833 55.437 56.287 -0.029 0.000 0.801 249 K CB 2.573 35.065 32.500 -0.014 0.000 1.271 249 K HN 0.721 nan 8.250 nan 0.000 0.430 250 L N 4.671 125.838 121.223 -0.093 0.000 2.485 250 L HA 0.264 4.605 4.340 0.001 0.000 0.275 250 L C -2.260 174.548 176.870 -0.102 0.000 1.207 250 L CA -0.716 54.032 54.840 -0.153 0.000 0.855 250 L CB 0.208 42.116 42.059 -0.251 0.000 1.114 250 L HN 0.575 nan 8.230 nan 0.000 0.485 251 P HA 0.174 nan 4.420 nan 0.000 0.274 251 P C -1.085 176.173 177.300 -0.070 0.000 1.237 251 P CA -0.473 62.586 63.100 -0.067 0.000 0.793 251 P CB 0.444 32.111 31.700 -0.054 0.000 0.977 252 E N 1.599 121.766 120.200 -0.056 0.000 2.374 252 E HA 0.210 4.561 4.350 0.001 0.000 0.260 252 E C -1.965 174.603 176.600 -0.053 0.000 1.101 252 E CA -1.429 54.938 56.400 -0.054 0.000 0.907 252 E CB -0.741 28.930 29.700 -0.048 0.000 1.014 252 E HN 0.347 nan 8.360 nan 0.000 0.427 253 P HA 0.016 nan 4.420 nan 0.000 0.269 253 P C -0.432 176.848 177.300 -0.035 0.000 1.209 253 P CA 0.143 63.213 63.100 -0.050 0.000 0.776 253 P CB 0.468 32.136 31.700 -0.054 0.000 0.876 254 S N 1.190 116.874 115.700 -0.026 0.000 2.552 254 S HA 0.277 4.748 4.470 0.001 0.000 0.289 254 S C 0.274 174.863 174.600 -0.018 0.000 1.304 254 S CA 0.312 58.501 58.200 -0.019 0.000 1.063 254 S CB -0.266 62.928 63.200 -0.010 0.000 0.848 254 S HN 0.513 nan 8.310 nan 0.000 0.499 255 S N 2.239 117.928 115.700 -0.019 0.000 2.533 255 S HA 0.472 4.943 4.470 0.001 0.000 0.271 255 S C -0.402 174.193 174.600 -0.009 0.000 1.143 255 S CA -1.047 57.143 58.200 -0.016 0.000 0.891 255 S CB 0.520 63.705 63.200 -0.026 0.000 1.105 255 S HN 0.670 nan 8.310 nan 0.000 0.468 256 I N 3.096 123.667 120.570 0.002 0.000 2.710 256 I HA 0.412 4.583 4.170 0.001 0.000 0.286 256 I C 0.541 176.670 176.117 0.020 0.000 1.181 256 I CA -0.307 61.004 61.300 0.017 0.000 1.430 256 I CB 0.578 38.592 38.000 0.023 0.000 1.367 256 I HN 0.575 nan 8.210 nan 0.000 0.577 257 S N 6.931 122.662 115.700 0.051 0.000 2.601 257 S HA 0.651 5.121 4.470 0.001 0.000 0.271 257 S C -0.560 174.131 174.600 0.152 0.000 1.305 257 S CA -0.842 57.411 58.200 0.089 0.000 1.022 257 S CB 1.775 65.103 63.200 0.212 0.000 0.940 257 S HN 0.749 nan 8.310 nan 0.000 0.525 258 L N 1.287 122.622 121.223 0.188 0.000 2.431 258 L HA 0.617 4.958 4.340 0.001 0.000 0.266 258 L C -0.911 176.101 176.870 0.237 0.000 0.978 258 L CA -0.549 54.389 54.840 0.163 0.000 0.822 258 L CB 2.018 44.130 42.059 0.088 0.000 1.310 258 L HN 0.835 nan 8.230 nan 0.000 0.409 259 R N 4.500 125.083 120.500 0.137 0.000 2.288 259 R HA 0.657 4.997 4.340 0.001 0.000 0.326 259 R C -1.058 175.269 176.300 0.046 0.000 0.959 259 R CA -0.626 55.522 56.100 0.080 0.000 0.834 259 R CB 1.335 31.615 30.300 -0.033 0.000 1.157 259 R HN 0.564 nan 8.270 nan 0.000 0.470 260 K N 1.570 122.001 120.400 0.052 0.000 2.562 260 K HA 0.081 4.401 4.320 0.001 0.000 0.267 260 K C -1.051 175.568 176.600 0.031 0.000 0.938 260 K CA -0.679 55.628 56.287 0.033 0.000 0.840 260 K CB 1.513 34.033 32.500 0.033 0.000 1.390 260 K HN 0.592 nan 8.250 nan 0.000 0.428 261 E N 1.424 121.635 120.200 0.020 0.000 2.023 261 E HA -0.301 4.050 4.350 0.001 0.000 0.164 261 E C 0.509 177.122 176.600 0.021 0.000 1.456 261 E CA 0.887 57.297 56.400 0.017 0.000 0.617 261 E CB -1.540 28.170 29.700 0.016 0.000 1.042 261 E HN 1.020 nan 8.360 nan 0.000 0.301 262 G N 0.705 109.516 108.800 0.020 0.000 2.184 262 G HA2 -0.382 3.579 3.960 0.001 0.000 0.264 262 G HA3 -0.382 3.579 3.960 0.001 0.000 0.264 262 G C 0.198 175.122 174.900 0.039 0.000 0.975 262 G CA 0.701 45.814 45.100 0.022 0.000 0.642 262 G HN 0.399 nan 8.290 nan 0.000 0.536 263 R N -0.805 119.729 120.500 0.056 0.000 2.686 263 R HA 0.574 4.915 4.340 0.001 0.000 0.286 263 R C -1.385 175.016 176.300 0.168 0.000 0.969 263 R CA -0.965 55.189 56.100 0.090 0.000 0.898 263 R CB 1.661 31.997 30.300 0.060 0.000 1.183 263 R HN 0.099 nan 8.270 nan 0.000 0.456 264 F N 2.925 122.870 119.950 -0.008 0.000 2.371 264 F HA 0.349 4.877 4.527 0.001 0.000 0.363 264 F C -0.324 175.470 175.800 -0.009 0.000 1.122 264 F CA -1.007 56.988 58.000 -0.008 0.000 1.129 264 F CB 0.731 39.726 39.000 -0.009 0.000 1.173 264 F HN 0.547 nan 8.300 nan 0.000 0.489 265 S N 3.259 118.982 115.700 0.038 0.000 2.632 265 S HA 0.906 5.377 4.470 0.001 0.000 0.289 265 S C -0.419 174.084 174.600 -0.162 0.000 1.115 265 S CA -0.498 57.633 58.200 -0.115 0.000 0.889 265 S CB 1.961 65.147 63.200 -0.023 0.000 1.116 265 S HN 0.722 nan 8.310 nan 0.000 0.486 266 T N -1.471 112.988 114.554 -0.158 0.000 2.926 266 T HA 0.573 4.923 4.350 0.001 0.000 0.289 266 T C -1.166 173.502 174.700 -0.053 0.000 1.054 266 T CA -0.831 61.208 62.100 -0.103 0.000 1.015 266 T CB 1.315 70.107 68.868 -0.126 0.000 1.167 266 T HN 0.582 nan 8.240 nan 0.000 0.526 267 D N 0.713 121.096 120.400 -0.029 0.000 2.304 267 D HA 0.414 5.055 4.640 0.001 0.000 0.247 267 D C -0.188 176.114 176.300 0.003 0.000 1.089 267 D CA -0.109 53.887 54.000 -0.007 0.000 0.910 267 D CB 1.171 41.970 40.800 -0.001 0.000 1.199 267 D HN 0.469 nan 8.370 nan 0.000 0.426 268 I N 2.263 122.851 120.570 0.030 0.000 2.474 268 I HA 0.254 4.425 4.170 0.001 0.000 0.294 268 I C 0.254 176.404 176.117 0.055 0.000 1.005 268 I CA -0.899 60.435 61.300 0.058 0.000 1.113 268 I CB 1.678 39.754 38.000 0.125 0.000 1.289 268 I HN 0.090 nan 8.210 nan 0.000 0.436 269 L N 5.487 126.745 121.223 0.057 0.000 2.461 269 L HA 0.147 4.487 4.340 0.001 0.000 0.272 269 L C 1.125 178.039 176.870 0.073 0.000 1.197 269 L CA -0.040 54.832 54.840 0.054 0.000 0.836 269 L CB 0.446 42.542 42.059 0.062 0.000 1.105 269 L HN 0.622 nan 8.230 nan 0.000 0.477 270 M N 0.235 119.858 119.600 0.038 0.000 2.382 270 M HA 0.191 4.671 4.480 0.001 0.000 0.247 270 M C -0.488 175.829 176.300 0.028 0.000 1.104 270 M CA 0.493 55.815 55.300 0.037 0.000 1.030 270 M CB -0.183 32.425 32.600 0.013 0.000 1.424 270 M HN 0.456 nan 8.290 nan 0.000 0.486 271 D N 0.990 121.369 120.400 -0.034 0.000 2.469 271 D HA 0.114 4.755 4.640 0.001 0.000 0.251 271 D C 1.064 177.142 176.300 -0.369 0.000 1.173 271 D CA -0.303 53.591 54.000 -0.175 0.000 0.882 271 D CB 0.844 41.513 40.800 -0.219 0.000 1.129 271 D HN 0.313 nan 8.370 nan 0.000 0.549 272 W N 2.864 123.822 121.300 -0.570 0.000 2.296 272 W HA -0.299 4.362 4.660 0.001 0.000 0.296 272 W C 0.715 177.006 176.519 -0.380 0.000 1.220 272 W CA 0.818 57.510 57.345 -1.090 0.000 1.223 272 W CB -0.671 28.250 29.460 -0.898 0.000 1.139 272 W HN 0.295 nan 8.180 nan 0.000 0.534 273 Q N 0.781 119.919 119.800 -1.104 0.000 2.084 273 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 273 Q C 2.445 178.279 176.000 -0.277 0.000 0.978 273 Q CA 2.229 57.492 55.803 -0.900 0.000 0.844 273 Q CB -0.578 27.558 28.738 -1.002 0.000 0.898 273 Q HN 0.297 nan 8.270 nan 0.000 0.426 274 R N -0.026 120.323 120.500 -0.252 0.000 2.148 274 R HA -0.065 4.276 4.340 0.001 0.000 0.227 274 R C 2.141 178.406 176.300 -0.059 0.000 1.103 274 R CA 0.934 56.965 56.100 -0.115 0.000 0.983 274 R CB -0.039 30.194 30.300 -0.113 0.000 0.874 274 R HN 0.038 nan 8.270 nan 0.000 0.451 275 R N 0.102 120.554 120.500 -0.080 0.000 2.096 275 R HA -0.096 4.245 4.340 0.001 0.000 0.235 275 R C 0.717 176.815 176.300 -0.337 0.000 1.127 275 R CA 1.624 57.611 56.100 -0.189 0.000 0.968 275 R CB -0.100 30.115 30.300 -0.142 0.000 0.861 275 R HN 0.096 nan 8.270 nan 0.000 0.440 276 F N -0.944 119.075 119.950 0.115 0.000 2.683 276 F HA 0.244 4.772 4.527 0.001 0.000 0.306 276 F C 1.436 177.224 175.800 -0.020 0.000 1.102 276 F CA -0.336 57.657 58.000 -0.011 0.000 1.244 276 F CB 0.204 39.106 39.000 -0.162 0.000 1.029 276 F HN -0.157 nan 8.300 nan 0.000 0.545 277 V N 1.109 121.198 119.914 0.293 0.000 2.311 277 V HA -0.413 3.708 4.120 0.001 0.000 0.256 277 V C 2.278 178.510 176.094 0.231 0.000 1.077 277 V CA 2.698 65.186 62.300 0.313 0.000 1.067 277 V CB -0.453 31.457 31.823 0.144 0.000 0.659 277 V HN 0.323 nan 8.190 nan 0.000 0.451 278 A N -0.876 122.034 122.820 0.149 0.000 1.968 278 A HA 0.205 4.526 4.320 0.001 0.000 0.217 278 A C 2.347 180.001 177.584 0.117 0.000 1.169 278 A CA 1.783 53.890 52.037 0.117 0.000 0.638 278 A CB -0.757 18.299 19.000 0.093 0.000 0.812 278 A HN 0.973 nan 8.150 nan 0.000 0.446 279 A N -1.460 121.432 122.820 0.120 0.000 2.016 279 A HA 0.122 4.442 4.320 0.001 0.000 0.217 279 A C 1.955 179.547 177.584 0.013 0.000 1.162 279 A CA 1.016 53.103 52.037 0.084 0.000 0.662 279 A CB -0.633 18.427 19.000 0.100 0.000 0.812 279 A HN 0.504 nan 8.150 nan 0.000 0.450 280 Y N 0.924 121.306 120.300 0.138 0.000 2.114 280 Y HA -0.209 4.342 4.550 0.001 0.000 0.284 280 Y C 2.201 178.096 175.900 -0.008 0.000 1.143 280 Y CA 1.564 59.722 58.100 0.097 0.000 1.135 280 Y CB -0.723 37.822 38.460 0.142 0.000 0.980 280 Y HN 0.291 nan 8.280 nan 0.000 0.499 281 D N -0.569 119.927 120.400 0.161 0.000 2.133 281 D HA -0.159 4.482 4.640 0.001 0.000 0.195 281 D C 2.277 178.546 176.300 -0.053 0.000 0.997 281 D CA 1.436 55.461 54.000 0.042 0.000 0.840 281 D CB -0.448 40.380 40.800 0.047 0.000 0.947 281 D HN 0.164 nan 8.370 nan 0.000 0.452 282 V N 0.454 120.326 119.914 -0.070 0.000 2.591 282 V HA -0.117 4.004 4.120 0.001 0.000 0.249 282 V C 2.310 178.154 176.094 -0.415 0.000 1.053 282 V CA 1.181 63.392 62.300 -0.148 0.000 1.068 282 V CB -0.206 31.593 31.823 -0.041 0.000 0.689 282 V HN 0.214 nan 8.190 nan 0.000 0.462 283 E N 0.376 120.254 120.200 -0.536 0.000 2.028 283 E HA -0.214 4.137 4.350 0.001 0.000 0.191 283 E C 2.257 178.564 176.600 -0.490 0.000 0.988 283 E CA 1.544 57.434 56.400 -0.850 0.000 0.799 283 E CB 0.007 29.503 29.700 -0.339 0.000 0.755 283 E HN 0.381 nan 8.360 nan 0.000 0.447 284 I N 1.368 121.705 120.570 -0.389 0.000 2.142 284 I HA -0.251 3.920 4.170 0.001 0.000 0.240 284 I C 2.632 178.633 176.117 -0.193 0.000 1.078 284 I CA 1.307 62.365 61.300 -0.403 0.000 1.343 284 I CB -1.602 36.155 38.000 -0.405 0.000 1.046 284 I HN 0.246 nan 8.210 nan 0.000 0.405 285 Q N 0.801 120.500 119.800 -0.168 0.000 2.268 285 Q HA -0.269 4.071 4.340 0.001 0.000 0.210 285 Q C 1.673 177.608 176.000 -0.108 0.000 0.988 285 Q CA 2.080 57.815 55.803 -0.114 0.000 0.883 285 Q CB -0.323 28.358 28.738 -0.095 0.000 0.911 285 Q HN 0.531 nan 8.270 nan 0.000 0.430 286 D N -1.751 118.560 120.400 -0.150 0.000 2.271 286 D HA -0.073 4.568 4.640 0.001 0.000 0.206 286 D C 1.255 177.543 176.300 -0.021 0.000 0.967 286 D CA 0.354 54.292 54.000 -0.104 0.000 0.867 286 D CB -0.153 40.538 40.800 -0.182 0.000 0.960 286 D HN 0.301 nan 8.370 nan 0.000 0.509 287 F N 1.205 121.050 119.950 -0.175 0.000 2.046 287 F HA -0.113 4.415 4.527 0.001 0.000 0.297 287 F C 1.895 177.602 175.800 -0.156 0.000 1.123 287 F CA 1.515 59.436 58.000 -0.132 0.000 1.199 287 F CB -0.540 38.362 39.000 -0.163 0.000 0.972 287 F HN -0.053 nan 8.300 nan 0.000 0.474 288 I N 0.431 120.925 120.570 -0.127 0.000 2.053 288 I HA -0.402 3.769 4.170 0.001 0.000 0.236 288 I C 2.232 178.222 176.117 -0.211 0.000 1.038 288 I CA 1.984 63.162 61.300 -0.204 0.000 1.304 288 I CB -0.794 37.150 38.000 -0.095 0.000 1.023 288 I HN 0.127 nan 8.210 nan 0.000 0.395 289 D N 0.206 120.525 120.400 -0.135 0.000 2.133 289 D HA -0.193 4.447 4.640 0.001 0.000 0.195 289 D C 2.284 178.507 176.300 -0.129 0.000 0.997 289 D CA 1.675 55.608 54.000 -0.110 0.000 0.840 289 D CB -0.304 40.454 40.800 -0.070 0.000 0.947 289 D HN 0.207 nan 8.370 nan 0.000 0.452 290 S N -0.786 114.828 115.700 -0.143 0.000 2.453 290 S HA -0.015 4.455 4.470 0.001 0.000 0.231 290 S C 1.970 176.431 174.600 -0.230 0.000 1.005 290 S CA 0.263 58.380 58.200 -0.137 0.000 0.949 290 S CB -0.076 63.073 63.200 -0.086 0.000 0.774 290 S HN 0.167 nan 8.310 nan 0.000 0.510 291 I N 0.903 121.248 120.570 -0.375 0.000 2.235 291 I HA -0.104 4.067 4.170 0.001 0.000 0.241 291 I C 2.440 178.373 176.117 -0.307 0.000 1.085 291 I CA 1.002 61.982 61.300 -0.534 0.000 1.378 291 I CB -0.238 37.222 38.000 -0.899 0.000 1.076 291 I HN 0.310 nan 8.210 nan 0.000 0.415 292 Q N 0.729 120.394 119.800 -0.225 0.000 2.500 292 Q HA -0.123 4.218 4.340 0.001 0.000 0.213 292 Q C 0.557 176.506 176.000 -0.085 0.000 0.974 292 Q CA 0.908 56.636 55.803 -0.126 0.000 0.918 292 Q CB 0.067 28.744 28.738 -0.102 0.000 0.980 292 Q HN 0.415 nan 8.270 nan 0.000 0.505 293 K N -0.783 119.562 120.400 -0.091 0.000 2.826 293 K HA 0.260 4.580 4.320 0.001 0.000 0.206 293 K C -0.036 176.535 176.600 -0.048 0.000 1.116 293 K CA 0.019 56.273 56.287 -0.057 0.000 1.045 293 K CB 0.892 33.363 32.500 -0.048 0.000 0.758 293 K HN -0.098 nan 8.250 nan 0.000 0.465 294 K N -1.594 118.773 120.400 -0.055 0.000 1.992 294 K HA 0.019 4.340 4.320 0.001 0.000 0.130 294 K C 0.545 177.131 176.600 -0.022 0.000 2.094 294 K CA 0.504 56.769 56.287 -0.036 0.000 1.087 294 K CB 1.188 33.662 32.500 -0.042 0.000 2.189 294 K HN 0.235 nan 8.250 nan 0.000 0.437 295 G N 2.761 111.533 108.800 -0.045 0.000 2.153 295 G HA2 -0.311 3.650 3.960 0.001 0.000 0.252 295 G HA3 -0.311 3.650 3.960 0.001 0.000 0.252 295 G C -0.246 174.699 174.900 0.076 0.000 0.994 295 G CA 1.422 46.539 45.100 0.029 0.000 0.698 295 G HN 0.491 nan 8.290 nan 0.000 0.521 296 E N -1.985 118.189 120.200 -0.043 0.000 2.454 296 E HA 0.677 5.028 4.350 0.001 0.000 0.279 296 E C -0.178 176.354 176.600 -0.114 0.000 1.029 296 E CA -0.759 55.647 56.400 0.010 0.000 0.831 296 E CB 1.646 31.395 29.700 0.082 0.000 1.405 296 E HN 0.991 nan 8.360 nan 0.000 0.463 297 V N -1.396 118.512 119.914 -0.010 0.000 2.716 297 V HA 0.517 4.637 4.120 0.001 0.000 0.304 297 V C 0.103 176.244 176.094 0.077 0.000 1.053 297 V CA -0.182 62.130 62.300 0.019 0.000 0.984 297 V CB 1.424 33.359 31.823 0.188 0.000 1.021 297 V HN 0.783 nan 8.190 nan 0.000 0.467 298 S N 1.716 117.479 115.700 0.105 0.000 2.539 298 S HA 0.376 4.847 4.470 0.001 0.000 0.226 298 S C 1.211 175.892 174.600 0.134 0.000 1.054 298 S CA 0.424 58.687 58.200 0.103 0.000 0.910 298 S CB 0.268 63.522 63.200 0.089 0.000 0.818 298 S HN 1.262 nan 8.310 nan 0.000 0.490 299 G N 2.313 111.231 108.800 0.196 0.000 2.529 299 G HA2 0.272 4.233 3.960 0.001 0.000 0.234 299 G HA3 0.272 4.233 3.960 0.001 0.000 0.234 299 G C -2.641 172.296 174.900 0.062 0.000 1.527 299 G CA -0.676 44.539 45.100 0.191 0.000 1.062 299 G HN 0.198 nan 8.290 nan 0.000 0.558 300 P HA 0.199 nan 4.420 nan 0.000 0.266 300 P C 0.255 177.596 177.300 0.068 0.000 1.195 300 P CA 0.092 63.193 63.100 0.003 0.000 0.768 300 P CB 0.783 32.518 31.700 0.058 0.000 0.838 301 T N -1.324 113.278 114.554 0.080 0.000 2.937 301 T HA 0.571 4.922 4.350 0.001 0.000 0.283 301 T C 1.307 176.043 174.700 0.061 0.000 1.012 301 T CA -0.288 61.868 62.100 0.094 0.000 0.997 301 T CB 1.113 70.038 68.868 0.094 0.000 1.136 301 T HN 0.226 nan 8.240 nan 0.000 0.551 302 A N -0.088 122.779 122.820 0.078 0.000 1.978 302 A HA -0.022 4.298 4.320 0.001 0.000 0.220 302 A C 1.983 179.576 177.584 0.016 0.000 1.170 302 A CA 1.085 53.167 52.037 0.076 0.000 0.636 302 A CB -1.284 17.833 19.000 0.195 0.000 0.810 302 A HN 0.938 nan 8.150 nan 0.000 0.448 303 W N 0.979 122.028 121.300 -0.418 0.000 2.381 303 W HA -0.151 4.510 4.660 0.001 0.000 0.301 303 W C 1.003 177.481 176.519 -0.068 0.000 1.205 303 W CA 1.668 58.785 57.345 -0.379 0.000 1.285 303 W CB -0.157 28.820 29.460 -0.806 0.000 1.133 303 W HN 0.402 nan 8.180 nan 0.000 0.521 304 D N 0.001 120.391 120.400 -0.016 0.000 2.149 304 D HA -0.141 4.500 4.640 0.001 0.000 0.198 304 D C 2.292 178.602 176.300 0.017 0.000 0.990 304 D CA 1.846 55.853 54.000 0.012 0.000 0.839 304 D CB -1.014 39.849 40.800 0.107 0.000 0.948 304 D HN 0.289 nan 8.370 nan 0.000 0.460 305 G N -0.030 108.818 108.800 0.079 0.000 2.440 305 G HA2 -0.321 3.640 3.960 0.001 0.000 0.218 305 G HA3 -0.321 3.640 3.960 0.001 0.000 0.218 305 G C 1.584 176.471 174.900 -0.021 0.000 1.154 305 G CA 0.775 45.938 45.100 0.106 0.000 0.767 305 G HN 0.316 nan 8.290 nan 0.000 0.552 306 Y N 1.400 121.531 120.300 -0.281 0.000 2.163 306 Y HA -0.024 4.526 4.550 0.001 0.000 0.288 306 Y C 2.545 178.181 175.900 -0.440 0.000 1.136 306 Y CA 1.177 59.033 58.100 -0.407 0.000 1.147 306 Y CB -0.267 37.798 38.460 -0.659 0.000 0.987 306 Y HN 0.193 nan 8.280 nan 0.000 0.509 307 I N 0.482 120.597 120.570 -0.758 0.000 2.208 307 I HA -0.344 3.826 4.170 0.001 0.000 0.245 307 I C 2.677 178.564 176.117 -0.384 0.000 1.097 307 I CA 1.340 62.234 61.300 -0.675 0.000 1.363 307 I CB -0.848 36.807 38.000 -0.575 0.000 1.051 307 I HN 0.352 nan 8.210 nan 0.000 0.413 308 A N 0.737 123.431 122.820 -0.211 0.000 1.972 308 A HA -0.126 4.195 4.320 0.001 0.000 0.219 308 A C 2.539 180.057 177.584 -0.109 0.000 1.169 308 A CA 1.798 53.789 52.037 -0.077 0.000 0.635 308 A CB -0.685 18.381 19.000 0.110 0.000 0.810 308 A HN 0.444 nan 8.150 nan 0.000 0.446 309 A N -0.585 122.132 122.820 -0.172 0.000 1.898 309 A HA 0.064 4.385 4.320 0.001 0.000 0.216 309 A C 2.205 179.662 177.584 -0.211 0.000 1.181 309 A CA 1.653 53.596 52.037 -0.157 0.000 0.620 309 A CB -0.792 18.138 19.000 -0.116 0.000 0.819 309 A HN 0.369 nan 8.150 nan 0.000 0.442 310 V N -0.001 119.693 119.914 -0.367 0.000 2.307 310 V HA -0.204 3.917 4.120 0.001 0.000 0.245 310 V C 2.734 178.712 176.094 -0.192 0.000 1.045 310 V CA 2.429 64.542 62.300 -0.311 0.000 1.024 310 V CB -1.399 30.146 31.823 -0.463 0.000 0.651 310 V HN 0.615 nan 8.190 nan 0.000 0.449 311 T N -1.127 113.317 114.554 -0.183 0.000 2.777 311 T HA -0.205 4.146 4.350 0.001 0.000 0.266 311 T C 1.985 176.604 174.700 -0.134 0.000 1.040 311 T CA 1.940 63.958 62.100 -0.136 0.000 1.141 311 T CB -0.492 68.311 68.868 -0.109 0.000 0.868 311 T HN 0.436 nan 8.240 nan 0.000 0.444 312 T N 1.789 116.270 114.554 -0.121 0.000 2.737 312 T HA -0.150 4.200 4.350 0.001 0.000 0.269 312 T C 1.688 176.332 174.700 -0.093 0.000 1.040 312 T CA 1.454 63.495 62.100 -0.100 0.000 1.142 312 T CB -0.560 68.261 68.868 -0.077 0.000 0.861 312 T HN 0.336 nan 8.240 nan 0.000 0.456 313 D N 0.875 121.219 120.400 -0.094 0.000 2.084 313 D HA 0.047 4.687 4.640 0.001 0.000 0.196 313 D C 2.353 178.613 176.300 -0.067 0.000 0.985 313 D CA 1.216 55.171 54.000 -0.075 0.000 0.826 313 D CB -0.639 40.118 40.800 -0.071 0.000 0.978 313 D HN 0.395 nan 8.370 nan 0.000 0.456 314 A N 0.351 123.126 122.820 -0.075 0.000 1.948 314 A HA -0.228 4.092 4.320 0.001 0.000 0.220 314 A C 2.506 180.051 177.584 -0.065 0.000 1.177 314 A CA 1.498 53.497 52.037 -0.064 0.000 0.636 314 A CB -0.993 17.966 19.000 -0.068 0.000 0.815 314 A HN 0.359 nan 8.150 nan 0.000 0.449 315 C N -1.595 117.656 119.300 -0.082 0.000 2.462 315 C HA -0.047 4.414 4.460 0.001 0.000 0.278 315 C C 2.683 177.639 174.990 -0.056 0.000 1.253 315 C CA 0.962 59.930 59.018 -0.082 0.000 1.713 315 C CB -1.216 26.461 27.740 -0.105 0.000 2.049 315 C HN 0.465 nan 8.230 nan 0.000 0.477 316 V N 1.005 120.886 119.914 -0.054 0.000 2.568 316 V HA -0.231 3.890 4.120 0.001 0.000 0.253 316 V C 2.445 178.527 176.094 -0.020 0.000 1.072 316 V CA 1.832 64.110 62.300 -0.036 0.000 1.084 316 V CB -0.672 31.122 31.823 -0.047 0.000 0.676 316 V HN 0.565 nan 8.190 nan 0.000 0.469 317 K N 0.192 120.576 120.400 -0.026 0.000 2.007 317 K HA -0.041 4.280 4.320 0.001 0.000 0.206 317 K C 2.138 178.736 176.600 -0.004 0.000 1.047 317 K CA 1.296 57.573 56.287 -0.016 0.000 0.937 317 K CB -0.311 32.176 32.500 -0.022 0.000 0.718 317 K HN 0.432 nan 8.250 nan 0.000 0.438 318 A N 0.821 123.635 122.820 -0.010 0.000 2.216 318 A HA -0.144 4.177 4.320 0.001 0.000 0.214 318 A C 1.823 179.427 177.584 0.033 0.000 1.160 318 A CA 0.968 53.005 52.037 0.001 0.000 0.725 318 A CB -0.299 18.688 19.000 -0.021 0.000 0.784 318 A HN 0.417 nan 8.150 nan 0.000 0.472 319 Q N -0.676 119.149 119.800 0.041 0.000 2.137 319 Q HA -0.155 4.185 4.340 0.001 0.000 0.198 319 Q C 1.253 177.349 176.000 0.161 0.000 0.960 319 Q CA 1.625 57.496 55.803 0.114 0.000 0.847 319 Q CB 0.136 28.919 28.738 0.075 0.000 0.915 319 Q HN 0.872 nan 8.270 nan 0.000 0.448 320 E N -1.375 118.867 120.200 0.071 0.000 2.490 320 E HA 0.024 4.374 4.350 0.001 0.000 0.209 320 E C 1.531 178.144 176.600 0.021 0.000 0.971 320 E CA 0.552 56.973 56.400 0.035 0.000 0.988 320 E CB 0.211 29.915 29.700 0.007 0.000 1.029 320 E HN 0.087 nan 8.360 nan 0.000 0.496 321 S N 0.819 116.534 115.700 0.026 0.000 2.371 321 S HA 0.043 4.513 4.470 0.001 0.000 0.224 321 S C 2.021 176.637 174.600 0.026 0.000 1.029 321 S CA 1.403 59.614 58.200 0.017 0.000 0.978 321 S CB -0.606 62.601 63.200 0.011 0.000 0.833 321 S HN 0.556 nan 8.310 nan 0.000 0.466 322 G N 0.148 108.977 108.800 0.049 0.000 2.179 322 G HA2 -0.209 3.751 3.960 0.001 0.000 0.260 322 G HA3 -0.209 3.751 3.960 0.001 0.000 0.260 322 G C 0.111 175.031 174.900 0.034 0.000 0.977 322 G CA 0.528 45.663 45.100 0.059 0.000 0.641 322 G HN 0.627 nan 8.290 nan 0.000 0.533 323 Q N -0.151 119.661 119.800 0.021 0.000 2.169 323 Q HA 0.444 4.784 4.340 0.001 0.000 0.234 323 Q C 0.353 176.355 176.000 0.003 0.000 0.980 323 Q CA -0.610 55.199 55.803 0.010 0.000 0.941 323 Q CB 0.926 29.668 28.738 0.006 0.000 1.199 323 Q HN 0.357 nan 8.270 nan 0.000 0.496 324 K N 2.569 122.969 120.400 -0.000 0.000 2.127 324 K HA 0.059 4.380 4.320 0.001 0.000 0.261 324 K C -0.446 176.150 176.600 -0.007 0.000 1.129 324 K CA -0.062 56.221 56.287 -0.006 0.000 0.993 324 K CB 0.235 32.733 32.500 -0.004 0.000 1.410 324 K HN 0.277 nan 8.250 nan 0.000 0.380 325 E N 2.173 122.366 120.200 -0.013 0.000 2.409 325 E HA 0.010 4.360 4.350 0.001 0.000 0.257 325 E C -0.447 176.144 176.600 -0.015 0.000 1.150 325 E CA 0.016 56.408 56.400 -0.014 0.000 0.942 325 E CB 0.747 30.435 29.700 -0.021 0.000 0.979 325 E HN 0.322 nan 8.360 nan 0.000 0.447 326 K N -0.218 120.174 120.400 -0.012 0.000 2.208 326 K HA 0.381 4.701 4.320 0.001 0.000 0.247 326 K C -1.374 175.217 176.600 -0.014 0.000 0.953 326 K CA -0.721 55.561 56.287 -0.008 0.000 0.837 326 K CB 1.550 34.050 32.500 0.000 0.000 1.131 326 K HN 0.180 nan 8.250 nan 0.000 0.431 327 V N 3.304 123.213 119.914 -0.008 0.000 2.313 327 V HA 0.370 4.490 4.120 0.001 0.000 0.278 327 V C -0.870 175.219 176.094 -0.007 0.000 1.017 327 V CA -0.733 61.556 62.300 -0.017 0.000 0.823 327 V CB 1.057 32.878 31.823 -0.004 0.000 1.010 327 V HN 0.738 nan 8.190 nan 0.000 0.443 328 E N 4.901 125.095 120.200 -0.010 0.000 2.113 328 E HA 0.638 4.989 4.350 0.001 0.000 0.273 328 E C -1.074 175.547 176.600 0.034 0.000 0.924 328 E CA -0.258 56.153 56.400 0.019 0.000 0.764 328 E CB 1.738 31.456 29.700 0.030 0.000 1.104 328 E HN 0.587 nan 8.360 nan 0.000 0.406 329 L N 3.012 124.276 121.223 0.067 0.000 2.334 329 L HA 0.476 4.816 4.340 0.001 0.000 0.276 329 L C 0.337 177.356 176.870 0.248 0.000 1.014 329 L CA -1.016 53.910 54.840 0.143 0.000 0.815 329 L CB 1.442 43.557 42.059 0.093 0.000 1.268 329 L HN 0.305 nan 8.230 nan 0.000 0.428 330 K N 0.901 121.534 120.400 0.390 0.000 2.149 330 K HA 0.140 4.461 4.320 0.001 0.000 0.245 330 K C -0.246 176.569 176.600 0.359 0.000 1.024 330 K CA -0.599 55.880 56.287 0.320 0.000 0.899 330 K CB 0.636 33.297 32.500 0.267 0.000 1.038 330 K HN 0.412 nan 8.250 nan 0.000 0.496 331 E N 1.708 122.027 120.200 0.199 0.000 2.413 331 E HA -0.085 4.266 4.350 0.001 0.000 0.263 331 E C -0.678 175.930 176.600 0.013 0.000 1.015 331 E CA 0.422 56.889 56.400 0.112 0.000 0.916 331 E CB 0.493 30.218 29.700 0.043 0.000 0.947 331 E HN 0.198 nan 8.360 nan 0.000 0.440 332 K N 5.726 126.077 120.400 -0.081 0.000 2.278 332 K HA 0.160 4.481 4.320 0.001 0.000 0.289 332 K C -2.200 174.160 176.600 -0.399 0.000 1.080 332 K CA -1.726 54.266 56.287 -0.491 0.000 0.934 332 K CB 0.235 32.564 32.500 -0.284 0.000 1.093 332 K HN 0.348 nan 8.250 nan 0.000 0.459 333 P HA -0.080 nan 4.420 nan 0.000 0.264 333 P C 0.250 177.495 177.300 -0.092 0.000 1.179 333 P CA -0.009 62.990 63.100 -0.169 0.000 0.763 333 P CB 0.669 32.333 31.700 -0.061 0.000 0.806 334 E N 1.591 121.765 120.200 -0.043 0.000 2.209 334 E HA -0.184 4.167 4.350 0.001 0.000 0.196 334 E C 1.437 178.041 176.600 0.006 0.000 0.993 334 E CA 0.891 57.279 56.400 -0.021 0.000 0.819 334 E CB -0.610 29.084 29.700 -0.011 0.000 0.745 334 E HN 0.457 nan 8.360 nan 0.000 0.477 335 F N 0.314 120.138 119.950 -0.211 0.000 2.184 335 F HA -0.259 4.268 4.527 0.001 0.000 0.301 335 F C 0.979 176.531 175.800 -0.413 0.000 1.076 335 F CA 1.245 59.035 58.000 -0.351 0.000 1.295 335 F CB -0.387 38.303 39.000 -0.516 0.000 1.026 335 F HN 0.025 nan 8.300 nan 0.000 0.494 336 Y N 1.299 121.488 120.300 -0.185 0.000 2.811 336 Y HA 0.290 4.841 4.550 0.001 0.000 0.330 336 Y C 0.211 176.009 175.900 -0.170 0.000 1.081 336 Y CA -0.108 57.829 58.100 -0.271 0.000 1.408 336 Y CB -0.665 37.618 38.460 -0.295 0.000 1.235 336 Y HN 0.247 nan 8.280 nan 0.000 0.529 337 Q N 0.000 119.777 119.800 -0.038 0.000 2.315 337 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 337 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 337 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 337 Q HN 0.000 nan 8.270 nan 0.000 0.481