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 2gcg_1_C DATA FIRST_RESID 5 DATA SEQUENCE RLMKVFVTRR IPAEGRVALA RAADCEVEQW DSDEPIPAKE LERGVAGAHG DATA SEQUENCE LLCLLSDHVD KRILDAAGAN LKVISTMSVG IDHLALDEIK KRGIRVGYTP DATA SEQUENCE DVLTDTTAEL AVSLLLTTCR RLPEAIEEVK NGGWTSWKPL WLCGYGLTQS DATA SEQUENCE TVGIIGLGRI GQAIARRLKP FGVQRFLYTG RQPRPEEAAE FQAEFVSTPE DATA SEQUENCE LAAQSDFIVV ACSLTPATEG LCNKDFFQKM KETAVFINIS RGDVVNQDDL DATA SEQUENCE YQALASGKIA AAGLDVTSPE PLPTNHPLLT LKNCVILPHI GSATHRTRNT DATA SEQUENCE MSLLAANNLL AGLRGEPMPS ELKL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.267 176.300 -0.055 0.000 0.893 5 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 5 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 6 L N 2.988 124.181 121.223 -0.049 0.000 2.483 6 L HA 0.287 4.629 4.340 0.003 0.000 0.275 6 L C 0.591 177.369 176.870 -0.153 0.000 1.220 6 L CA 0.009 54.805 54.840 -0.073 0.000 0.833 6 L CB 0.416 42.456 42.059 -0.033 0.000 1.102 6 L HN 0.531 nan 8.230 nan 0.000 0.490 7 M N 2.513 121.985 119.600 -0.213 0.000 2.209 7 M HA 0.275 4.757 4.480 0.003 0.000 0.355 7 M C -0.133 176.113 176.300 -0.089 0.000 1.171 7 M CA -0.265 54.788 55.300 -0.412 0.000 1.069 7 M CB 1.466 33.809 32.600 -0.430 0.000 1.622 7 M HN 0.393 nan 8.290 nan 0.000 0.459 8 K N 2.914 123.381 120.400 0.112 0.000 2.249 8 K HA 0.495 4.817 4.320 0.003 0.000 0.280 8 K C -1.519 175.193 176.600 0.188 0.000 1.033 8 K CA -0.387 56.004 56.287 0.174 0.000 0.946 8 K CB 0.868 33.496 32.500 0.212 0.000 1.005 8 K HN 0.558 nan 8.250 nan 0.000 0.469 9 V N 5.860 125.863 119.914 0.148 0.000 2.531 9 V HA 0.374 4.495 4.120 0.003 0.000 0.301 9 V C -1.158 175.052 176.094 0.193 0.000 1.034 9 V CA -0.796 61.590 62.300 0.145 0.000 0.865 9 V CB 1.227 33.098 31.823 0.080 0.000 0.995 9 V HN 0.751 nan 8.190 nan 0.000 0.424 10 F N 5.217 125.202 119.950 0.059 0.000 2.444 10 F HA 0.740 5.269 4.527 0.003 0.000 0.342 10 F C -0.376 175.462 175.800 0.063 0.000 1.121 10 F CA -0.451 57.585 58.000 0.060 0.000 0.997 10 F CB 1.575 40.605 39.000 0.050 0.000 1.130 10 F HN 0.266 nan 8.300 nan 0.000 0.454 11 V N 4.673 124.205 119.914 -0.636 0.000 2.448 11 V HA 0.196 4.318 4.120 0.003 0.000 0.295 11 V C 0.614 176.326 176.094 -0.636 0.000 1.025 11 V CA -0.284 61.770 62.300 -0.410 0.000 0.859 11 V CB 1.527 33.220 31.823 -0.216 0.000 0.988 11 V HN 0.871 nan 8.190 nan 0.000 0.431 12 T N 1.166 115.565 114.554 -0.259 0.000 3.129 12 T HA 0.316 4.668 4.350 0.003 0.000 0.251 12 T C 0.459 175.222 174.700 0.104 0.000 1.117 12 T CA 0.014 62.068 62.100 -0.077 0.000 1.034 12 T CB 0.020 68.934 68.868 0.077 0.000 0.968 12 T HN 0.499 nan 8.240 nan 0.000 0.526 13 R N 0.138 120.689 120.500 0.085 0.000 2.709 13 R HA 0.381 4.722 4.340 0.003 0.000 0.270 13 R C -1.532 174.796 176.300 0.046 0.000 1.038 13 R CA -0.708 55.488 56.100 0.160 0.000 0.872 13 R CB 1.018 31.384 30.300 0.111 0.000 1.259 13 R HN 0.081 nan 8.270 nan 0.000 0.473 14 R N 3.181 123.696 120.500 0.026 0.000 2.473 14 R HA 0.175 4.517 4.340 0.003 0.000 0.315 14 R C 0.257 176.558 176.300 0.001 0.000 0.972 14 R CA 0.359 56.452 56.100 -0.011 0.000 1.047 14 R CB -0.543 29.742 30.300 -0.025 0.000 0.932 14 R HN 0.509 nan 8.270 nan 0.000 0.411 15 I N 0.671 121.236 120.570 -0.008 0.000 2.676 15 I HA 0.540 4.711 4.170 0.003 0.000 0.309 15 I C -2.270 173.846 176.117 -0.001 0.000 0.990 15 I CA -3.329 57.970 61.300 -0.001 0.000 1.168 15 I CB 1.313 39.310 38.000 -0.005 0.000 1.343 15 I HN 0.255 nan 8.210 nan 0.000 0.482 16 P HA 0.005 nan 4.420 nan 0.000 0.266 16 P C 0.453 177.747 177.300 -0.010 0.000 1.193 16 P CA 0.194 63.297 63.100 0.005 0.000 0.770 16 P CB 0.753 32.467 31.700 0.023 0.000 0.836 17 A N 2.687 125.494 122.820 -0.023 0.000 1.892 17 A HA -0.289 4.032 4.320 0.003 0.000 0.218 17 A C 2.136 179.708 177.584 -0.019 0.000 1.188 17 A CA 2.151 54.172 52.037 -0.026 0.000 0.631 17 A CB -1.306 17.672 19.000 -0.037 0.000 0.822 17 A HN 0.686 nan 8.150 nan 0.000 0.447 18 E N -0.973 119.217 120.200 -0.017 0.000 2.048 18 E HA -0.188 4.163 4.350 0.003 0.000 0.202 18 E C 2.145 178.740 176.600 -0.009 0.000 1.021 18 E CA 1.365 57.758 56.400 -0.012 0.000 0.825 18 E CB -0.516 29.179 29.700 -0.009 0.000 0.756 18 E HN 0.541 nan 8.360 nan 0.000 0.454 19 G N 0.344 109.140 108.800 -0.006 0.000 2.446 19 G HA2 -0.343 3.618 3.960 0.003 0.000 0.217 19 G HA3 -0.343 3.618 3.960 0.003 0.000 0.217 19 G C 1.648 176.543 174.900 -0.008 0.000 1.168 19 G CA 1.028 46.126 45.100 -0.004 0.000 0.771 19 G HN 0.155 nan 8.290 nan 0.000 0.551 20 R N -0.290 120.203 120.500 -0.012 0.000 2.096 20 R HA -0.070 4.272 4.340 0.003 0.000 0.240 20 R C 2.728 179.019 176.300 -0.015 0.000 1.139 20 R CA 1.575 57.666 56.100 -0.016 0.000 0.952 20 R CB -0.657 29.630 30.300 -0.021 0.000 0.854 20 R HN 0.272 nan 8.270 nan 0.000 0.436 21 V N 0.210 120.116 119.914 -0.014 0.000 2.358 21 V HA -0.169 3.953 4.120 0.003 0.000 0.246 21 V C 2.281 178.369 176.094 -0.009 0.000 1.047 21 V CA 1.764 64.056 62.300 -0.012 0.000 1.035 21 V CB -0.732 31.082 31.823 -0.014 0.000 0.658 21 V HN 0.528 nan 8.190 nan 0.000 0.452 22 A N -0.069 122.746 122.820 -0.007 0.000 1.940 22 A HA -0.187 4.135 4.320 0.003 0.000 0.219 22 A C 2.210 179.792 177.584 -0.003 0.000 1.176 22 A CA 1.877 53.912 52.037 -0.005 0.000 0.631 22 A CB -0.532 18.466 19.000 -0.003 0.000 0.814 22 A HN 0.516 nan 8.150 nan 0.000 0.446 23 L N -1.141 120.080 121.223 -0.004 0.000 2.109 23 L HA -0.133 4.208 4.340 0.003 0.000 0.207 23 L C 3.007 179.874 176.870 -0.004 0.000 1.086 23 L CA 0.949 55.787 54.840 -0.003 0.000 0.760 23 L CB -0.548 41.509 42.059 -0.004 0.000 0.910 23 L HN 0.435 nan 8.230 nan 0.000 0.437 24 A N 0.026 122.842 122.820 -0.007 0.000 2.067 24 A HA -0.137 4.185 4.320 0.003 0.000 0.219 24 A C 2.280 179.861 177.584 -0.006 0.000 1.158 24 A CA 1.066 53.099 52.037 -0.007 0.000 0.661 24 A CB -0.369 18.625 19.000 -0.010 0.000 0.801 24 A HN 0.341 nan 8.150 nan 0.000 0.452 25 R N -0.417 120.080 120.500 -0.006 0.000 2.276 25 R HA 0.202 4.544 4.340 0.003 0.000 0.196 25 R C 0.702 176.999 176.300 -0.005 0.000 0.961 25 R CA 0.430 56.527 56.100 -0.006 0.000 1.024 25 R CB -0.112 30.185 30.300 -0.006 0.000 0.940 25 R HN 0.382 nan 8.270 nan 0.000 0.480 26 A N 1.250 124.068 122.820 -0.004 0.000 2.545 26 A HA 0.321 4.643 4.320 0.003 0.000 0.297 26 A C 1.214 178.794 177.584 -0.008 0.000 1.340 26 A CA 0.149 52.183 52.037 -0.005 0.000 1.016 26 A CB 0.074 19.072 19.000 -0.003 0.000 1.122 26 A HN 0.365 nan 8.150 nan 0.000 0.537 27 A N 2.391 125.206 122.820 -0.009 0.000 2.168 27 A HA -0.026 4.295 4.320 0.003 0.000 0.215 27 A C 1.349 178.925 177.584 -0.014 0.000 1.152 27 A CA 1.376 53.407 52.037 -0.010 0.000 0.716 27 A CB -0.175 18.820 19.000 -0.008 0.000 0.794 27 A HN 0.779 nan 8.150 nan 0.000 0.465 28 D N -1.611 118.777 120.400 -0.019 0.000 2.349 28 D HA 0.125 4.766 4.640 0.003 0.000 0.214 28 D C 0.247 176.522 176.300 -0.043 0.000 1.063 28 D CA -0.108 53.874 54.000 -0.031 0.000 0.847 28 D CB -0.825 39.955 40.800 -0.034 0.000 0.933 28 D HN 0.268 nan 8.370 nan 0.000 0.513 29 C N 0.072 119.355 119.300 -0.027 0.000 2.667 29 C HA 0.679 5.140 4.460 0.003 0.000 0.323 29 C C -0.260 174.727 174.990 -0.005 0.000 1.214 29 C CA -0.890 58.115 59.018 -0.023 0.000 1.721 29 C CB 1.584 29.319 27.740 -0.009 0.000 2.275 29 C HN 0.174 nan 8.230 nan 0.000 0.491 30 E N 0.797 121.002 120.200 0.009 0.000 2.145 30 E HA 0.544 4.896 4.350 0.003 0.000 0.262 30 E C -1.283 175.345 176.600 0.047 0.000 0.883 30 E CA -0.159 56.257 56.400 0.027 0.000 0.748 30 E CB 1.022 30.742 29.700 0.033 0.000 1.140 30 E HN 0.459 nan 8.360 nan 0.000 0.417 31 V N 4.727 124.664 119.914 0.038 0.000 2.385 31 V HA 0.282 4.404 4.120 0.003 0.000 0.269 31 V C 0.258 176.382 176.094 0.050 0.000 1.043 31 V CA -0.485 61.837 62.300 0.038 0.000 0.906 31 V CB 1.193 33.022 31.823 0.010 0.000 0.995 31 V HN 0.674 nan 8.190 nan 0.000 0.467 32 E N 4.132 124.387 120.200 0.092 0.000 2.214 32 E HA 0.577 4.929 4.350 0.003 0.000 0.274 32 E C -0.855 175.732 176.600 -0.022 0.000 0.977 32 E CA -0.603 55.873 56.400 0.126 0.000 0.827 32 E CB 1.807 31.682 29.700 0.293 0.000 1.130 32 E HN 0.742 nan 8.360 nan 0.000 0.394 33 Q N 3.798 123.576 119.800 -0.036 0.000 2.315 33 Q HA 0.143 4.485 4.340 0.003 0.000 0.273 33 Q C -1.687 174.304 176.000 -0.014 0.000 1.053 33 Q CA -0.776 54.916 55.803 -0.186 0.000 0.817 33 Q CB 1.190 29.859 28.738 -0.114 0.000 1.326 33 Q HN 0.716 nan 8.270 nan 0.000 0.423 34 W N 5.607 126.741 121.300 -0.276 0.000 2.666 34 W HA 0.112 4.774 4.660 0.003 0.000 0.365 34 W C -0.693 175.787 176.519 -0.065 0.000 1.224 34 W CA 0.122 57.428 57.345 -0.065 0.000 1.515 34 W CB 0.555 30.009 29.460 -0.011 0.000 1.562 34 W HN 0.736 nan 8.180 nan 0.000 0.455 35 D N 4.796 125.013 120.400 -0.305 0.000 2.558 35 D HA 0.143 4.785 4.640 0.003 0.000 0.221 35 D C -0.914 175.139 176.300 -0.412 0.000 1.143 35 D CA 0.606 54.442 54.000 -0.273 0.000 1.010 35 D CB 0.328 41.014 40.800 -0.190 0.000 1.068 35 D HN 0.139 nan 8.370 nan 0.000 0.511 36 S N 1.528 117.009 115.700 -0.364 0.000 2.552 36 S HA 0.189 4.661 4.470 0.003 0.000 0.272 36 S C -0.050 174.521 174.600 -0.048 0.000 1.150 36 S CA -0.745 57.278 58.200 -0.296 0.000 0.849 36 S CB 1.240 64.100 63.200 -0.566 0.000 1.113 36 S HN 0.140 nan 8.310 nan 0.000 0.458 37 D N 1.192 121.586 120.400 -0.009 0.000 2.323 37 D HA 0.107 4.748 4.640 0.003 0.000 0.209 37 D C 0.107 176.465 176.300 0.096 0.000 0.973 37 D CA 0.703 54.727 54.000 0.040 0.000 0.874 37 D CB 0.279 41.090 40.800 0.019 0.000 0.930 37 D HN 0.463 nan 8.370 nan 0.000 0.521 38 E N 1.668 121.955 120.200 0.145 0.000 2.319 38 E HA 0.223 4.574 4.350 0.003 0.000 0.268 38 E C -2.144 174.665 176.600 0.347 0.000 1.050 38 E CA -2.120 54.406 56.400 0.211 0.000 0.878 38 E CB 0.502 30.329 29.700 0.212 0.000 1.066 38 E HN 0.079 nan 8.360 nan 0.000 0.406 39 P HA 0.156 nan 4.420 nan 0.000 0.275 39 P C 0.012 177.320 177.300 0.013 0.000 1.228 39 P CA -0.210 62.953 63.100 0.105 0.000 0.786 39 P CB 0.854 32.576 31.700 0.037 0.000 0.927 40 I N 3.779 124.151 120.570 -0.330 0.000 2.441 40 I HA 0.236 4.408 4.170 0.003 0.000 0.287 40 I C -2.090 173.745 176.117 -0.471 0.000 1.049 40 I CA -2.695 58.032 61.300 -0.955 0.000 1.381 40 I CB 1.018 38.268 38.000 -1.251 0.000 1.409 40 I HN 0.227 nan 8.210 nan 0.000 0.523 41 P HA 0.054 nan 4.420 nan 0.000 0.268 41 P C 0.073 177.254 177.300 -0.199 0.000 1.208 41 P CA -0.097 62.878 63.100 -0.209 0.000 0.777 41 P CB 0.737 32.355 31.700 -0.136 0.000 0.875 42 A N 2.824 125.579 122.820 -0.108 0.000 1.902 42 A HA -0.223 4.098 4.320 0.003 0.000 0.217 42 A C 2.070 179.594 177.584 -0.100 0.000 1.181 42 A CA 1.694 53.682 52.037 -0.082 0.000 0.623 42 A CB -1.017 17.965 19.000 -0.030 0.000 0.818 42 A HN 0.613 nan 8.150 nan 0.000 0.443 43 K N -0.533 119.816 120.400 -0.086 0.000 2.032 43 K HA -0.206 4.115 4.320 0.003 0.000 0.209 43 K C 1.713 178.252 176.600 -0.103 0.000 1.048 43 K CA 1.702 57.943 56.287 -0.076 0.000 0.927 43 K CB -0.129 32.343 32.500 -0.046 0.000 0.712 43 K HN 0.390 nan 8.250 nan 0.000 0.441 44 E N 0.885 120.999 120.200 -0.143 0.000 2.152 44 E HA -0.156 4.196 4.350 0.003 0.000 0.192 44 E C 1.952 178.415 176.600 -0.229 0.000 0.983 44 E CA 0.474 56.773 56.400 -0.167 0.000 0.818 44 E CB -0.314 29.225 29.700 -0.268 0.000 0.758 44 E HN 0.235 nan 8.360 nan 0.000 0.467 45 L N 1.827 122.900 121.223 -0.250 0.000 1.994 45 L HA -0.158 4.184 4.340 0.003 0.000 0.208 45 L C 1.976 178.664 176.870 -0.303 0.000 1.071 45 L CA 1.887 56.572 54.840 -0.259 0.000 0.745 45 L CB -0.650 41.319 42.059 -0.149 0.000 0.892 45 L HN 0.022 nan 8.230 nan 0.000 0.431 46 E N -0.605 119.475 120.200 -0.199 0.000 2.108 46 E HA -0.367 3.985 4.350 0.003 0.000 0.203 46 E C 2.337 178.816 176.600 -0.202 0.000 1.022 46 E CA 2.037 58.335 56.400 -0.170 0.000 0.823 46 E CB -0.262 29.369 29.700 -0.115 0.000 0.744 46 E HN 0.457 nan 8.360 nan 0.000 0.456 47 R N 0.075 120.459 120.500 -0.193 0.000 2.075 47 R HA -0.092 4.250 4.340 0.003 0.000 0.232 47 R C 2.362 178.509 176.300 -0.256 0.000 1.126 47 R CA 1.615 57.616 56.100 -0.165 0.000 0.963 47 R CB -0.409 29.835 30.300 -0.092 0.000 0.858 47 R HN 0.190 nan 8.270 nan 0.000 0.435 48 G N 0.166 108.675 108.800 -0.484 0.000 2.408 48 G HA2 -0.190 3.771 3.960 0.003 0.000 0.217 48 G HA3 -0.190 3.771 3.960 0.003 0.000 0.217 48 G C 1.347 175.697 174.900 -0.917 0.000 1.150 48 G CA 0.840 45.399 45.100 -0.901 0.000 0.776 48 G HN 0.342 nan 8.290 nan 0.000 0.542 49 V N -1.266 118.186 119.914 -0.769 0.000 3.217 49 V HA 0.524 4.646 4.120 0.003 0.000 0.264 49 V C 1.587 177.566 176.094 -0.191 0.000 1.135 49 V CA 0.050 62.121 62.300 -0.383 0.000 1.142 49 V CB -1.093 30.589 31.823 -0.235 0.000 0.754 49 V HN 0.440 nan 8.190 nan 0.000 0.484 50 A N 1.344 124.055 122.820 -0.181 0.000 2.563 50 A HA 0.391 4.712 4.320 0.003 0.000 0.256 50 A C 1.699 179.239 177.584 -0.073 0.000 1.056 50 A CA 0.876 52.848 52.037 -0.108 0.000 0.775 50 A CB -1.335 17.612 19.000 -0.089 0.000 0.973 50 A HN 2.139 nan 8.150 nan 0.000 0.516 51 G N 1.235 109.988 108.800 -0.078 0.000 2.179 51 G HA2 0.118 4.080 3.960 0.003 0.000 0.257 51 G HA3 0.118 4.080 3.960 0.003 0.000 0.257 51 G C 0.537 175.385 174.900 -0.087 0.000 1.010 51 G CA 0.553 45.598 45.100 -0.090 0.000 0.736 51 G HN 2.260 nan 8.290 nan 0.000 0.513 52 A N -0.244 122.549 122.820 -0.045 0.000 2.440 52 A HA 0.610 4.931 4.320 0.003 0.000 0.251 52 A C 1.083 178.658 177.584 -0.015 0.000 1.089 52 A CA 0.421 52.485 52.037 0.045 0.000 0.779 52 A CB 0.174 19.225 19.000 0.085 0.000 1.022 52 A HN 0.539 nan 8.150 nan 0.000 0.492 53 H N 1.938 121.030 119.070 0.037 0.000 2.525 53 H HA 0.156 4.713 4.556 0.003 0.000 0.275 53 H C 1.012 176.361 175.328 0.035 0.000 0.984 53 H CA 0.871 56.936 56.048 0.029 0.000 1.264 53 H CB 0.642 30.419 29.762 0.025 0.000 1.432 53 H HN 0.702 nan 8.280 nan 0.000 0.549 54 G N 1.063 109.966 108.800 0.171 0.000 2.701 54 G HA2 0.427 4.389 3.960 0.003 0.000 0.300 54 G HA3 0.427 4.389 3.960 0.003 0.000 0.300 54 G C -1.928 173.050 174.900 0.131 0.000 1.410 54 G CA -0.533 44.640 45.100 0.123 0.000 1.014 54 G HN 0.057 nan 8.290 nan 0.000 0.509 55 L N 2.040 123.331 121.223 0.113 0.000 2.341 55 L HA 0.785 5.127 4.340 0.003 0.000 0.278 55 L C -1.088 175.845 176.870 0.105 0.000 1.005 55 L CA -1.009 53.915 54.840 0.139 0.000 0.818 55 L CB 1.759 43.896 42.059 0.129 0.000 1.259 55 L HN 0.475 nan 8.230 nan 0.000 0.418 56 L N 6.098 127.377 121.223 0.093 0.000 2.298 56 L HA 0.658 5.000 4.340 0.003 0.000 0.284 56 L C -0.578 176.333 176.870 0.067 0.000 1.013 56 L CA -0.318 54.560 54.840 0.063 0.000 0.824 56 L CB 0.851 42.927 42.059 0.028 0.000 1.221 56 L HN 0.997 nan 8.230 nan 0.000 0.418 57 C N 2.577 121.931 119.300 0.091 0.000 3.028 57 C HA 0.803 5.264 4.460 0.003 0.000 0.338 57 C C -0.495 174.545 174.990 0.084 0.000 1.366 57 C CA -1.099 57.980 59.018 0.102 0.000 1.610 57 C CB 1.169 28.999 27.740 0.149 0.000 2.063 57 C HN 0.610 nan 8.230 nan 0.000 0.463 58 L N 0.662 121.912 121.223 0.045 0.000 2.286 58 L HA 0.548 4.890 4.340 0.003 0.000 0.265 58 L C 1.174 177.921 176.870 -0.205 0.000 1.012 58 L CA -0.543 54.272 54.840 -0.040 0.000 0.818 58 L CB 1.334 43.361 42.059 -0.053 0.000 1.337 58 L HN 0.918 nan 8.230 nan 0.000 0.438 59 L N -0.947 120.049 121.223 -0.378 0.000 2.549 59 L HA 0.022 4.363 4.340 0.003 0.000 0.229 59 L C 1.488 178.026 176.870 -0.554 0.000 1.158 59 L CA 1.595 55.928 54.840 -0.846 0.000 0.842 59 L CB -0.970 40.832 42.059 -0.429 0.000 0.952 59 L HN 0.635 nan 8.230 nan 0.000 0.452 60 S N -2.754 112.789 115.700 -0.262 0.000 2.535 60 S HA 0.172 4.643 4.470 0.003 0.000 0.214 60 S C 0.289 174.873 174.600 -0.028 0.000 0.980 60 S CA -0.529 57.601 58.200 -0.116 0.000 0.907 60 S CB -0.507 62.646 63.200 -0.080 0.000 0.790 60 S HN 0.385 nan 8.310 nan 0.000 0.510 61 D N 2.605 123.008 120.400 0.004 0.000 2.308 61 D HA 0.160 4.801 4.640 0.003 0.000 0.251 61 D C -0.629 175.809 176.300 0.231 0.000 1.127 61 D CA 0.102 54.162 54.000 0.100 0.000 0.876 61 D CB 0.549 41.412 40.800 0.105 0.000 1.176 61 D HN 0.231 nan 8.370 nan 0.000 0.446 62 H N 1.903 121.013 119.070 0.067 0.000 2.911 62 H HA 0.242 4.799 4.556 0.003 0.000 0.273 62 H C -0.751 174.604 175.328 0.045 0.000 1.157 62 H CA -0.464 55.627 56.048 0.071 0.000 1.402 62 H CB 0.027 29.809 29.762 0.033 0.000 1.463 62 H HN -0.043 nan 8.280 nan 0.000 0.475 63 V N 7.084 126.959 119.914 -0.065 0.000 2.174 63 V HA 0.124 4.245 4.120 0.003 0.000 0.259 63 V C -0.102 175.833 176.094 -0.266 0.000 1.261 63 V CA -0.591 61.631 62.300 -0.129 0.000 1.137 63 V CB -0.533 31.259 31.823 -0.051 0.000 1.290 63 V HN 0.790 nan 8.190 nan 0.000 0.486 64 D N 1.606 121.765 120.400 -0.400 0.000 2.549 64 D HA 0.225 4.867 4.640 0.003 0.000 0.270 64 D C 1.201 177.384 176.300 -0.196 0.000 1.181 64 D CA -0.942 52.830 54.000 -0.381 0.000 1.070 64 D CB 1.041 41.508 40.800 -0.554 0.000 1.154 64 D HN 0.034 nan 8.370 nan 0.000 0.602 65 K N -0.625 119.692 120.400 -0.139 0.000 2.063 65 K HA -0.222 4.099 4.320 0.003 0.000 0.208 65 K C 2.066 178.616 176.600 -0.084 0.000 1.048 65 K CA 1.042 57.274 56.287 -0.091 0.000 0.928 65 K CB -0.020 32.441 32.500 -0.065 0.000 0.713 65 K HN 0.376 nan 8.250 nan 0.000 0.442 66 R N 0.630 121.080 120.500 -0.084 0.000 2.113 66 R HA -0.210 4.132 4.340 0.003 0.000 0.244 66 R C 2.050 178.301 176.300 -0.081 0.000 1.142 66 R CA 2.142 58.199 56.100 -0.072 0.000 0.953 66 R CB -0.380 29.883 30.300 -0.061 0.000 0.860 66 R HN 0.216 nan 8.270 nan 0.000 0.438 67 I N 0.752 121.262 120.570 -0.099 0.000 2.406 67 I HA -0.191 3.980 4.170 0.003 0.000 0.249 67 I C 2.215 178.280 176.117 -0.087 0.000 1.122 67 I CA 0.797 62.039 61.300 -0.097 0.000 1.431 67 I CB -0.165 37.777 38.000 -0.096 0.000 1.087 67 I HN 0.143 nan 8.210 nan 0.000 0.424 68 L N -0.089 121.084 121.223 -0.084 0.000 2.083 68 L HA -0.217 4.124 4.340 0.003 0.000 0.209 68 L C 1.896 178.726 176.870 -0.067 0.000 1.083 68 L CA 1.160 55.957 54.840 -0.071 0.000 0.752 68 L CB -0.777 41.240 42.059 -0.070 0.000 0.899 68 L HN 0.215 nan 8.230 nan 0.000 0.433 69 D N 0.189 120.550 120.400 -0.066 0.000 2.219 69 D HA -0.090 4.552 4.640 0.003 0.000 0.205 69 D C 2.188 178.450 176.300 -0.063 0.000 0.970 69 D CA 1.341 55.305 54.000 -0.059 0.000 0.851 69 D CB 0.116 40.885 40.800 -0.052 0.000 0.943 69 D HN 0.318 nan 8.370 nan 0.000 0.488 70 A N 0.564 123.340 122.820 -0.073 0.000 1.975 70 A HA 0.205 4.527 4.320 0.003 0.000 0.215 70 A C 2.228 179.759 177.584 -0.088 0.000 1.170 70 A CA 1.333 53.322 52.037 -0.080 0.000 0.656 70 A CB -0.333 18.611 19.000 -0.093 0.000 0.821 70 A HN 0.188 nan 8.150 nan 0.000 0.449 71 A N -0.811 121.956 122.820 -0.088 0.000 1.877 71 A HA 0.385 4.707 4.320 0.003 0.000 0.216 71 A C 1.851 179.384 177.584 -0.085 0.000 1.186 71 A CA 1.974 53.959 52.037 -0.087 0.000 0.620 71 A CB -1.160 17.797 19.000 -0.072 0.000 0.822 71 A HN 2.126 nan 8.150 nan 0.000 0.443 72 G N -2.808 105.947 108.800 -0.076 0.000 2.587 72 G HA2 0.218 4.180 3.960 0.003 0.000 0.212 72 G HA3 0.218 4.180 3.960 0.003 0.000 0.212 72 G C 0.835 175.688 174.900 -0.078 0.000 1.327 72 G CA 0.507 45.564 45.100 -0.072 0.000 0.898 72 G HN 1.492 nan 8.290 nan 0.000 0.551 73 A N -0.362 122.413 122.820 -0.076 0.000 2.209 73 A HA 0.125 4.447 4.320 0.003 0.000 0.212 73 A C 1.941 179.464 177.584 -0.102 0.000 1.158 73 A CA 1.901 53.895 52.037 -0.071 0.000 0.742 73 A CB -0.589 18.380 19.000 -0.052 0.000 0.790 73 A HN 0.681 nan 8.150 nan 0.000 0.472 74 N N -0.737 117.860 118.700 -0.171 0.000 2.216 74 N HA -0.018 4.724 4.740 0.003 0.000 0.183 74 N C 0.290 175.668 175.510 -0.219 0.000 1.017 74 N CA -0.036 52.819 53.050 -0.325 0.000 0.861 74 N CB -0.128 37.977 38.487 -0.637 0.000 0.986 74 N HN 0.405 nan 8.380 nan 0.000 0.428 75 L N 2.171 123.316 121.223 -0.130 0.000 2.615 75 L HA -0.042 4.300 4.340 0.003 0.000 0.271 75 L C 0.521 177.382 176.870 -0.015 0.000 1.183 75 L CA 0.690 55.499 54.840 -0.051 0.000 0.933 75 L CB 0.477 42.512 42.059 -0.040 0.000 1.199 75 L HN 0.048 nan 8.230 nan 0.000 0.487 76 K N 3.557 123.972 120.400 0.026 0.000 2.350 76 K HA 0.293 4.615 4.320 0.003 0.000 0.196 76 K C -0.340 176.279 176.600 0.032 0.000 1.084 76 K CA -0.027 56.279 56.287 0.033 0.000 0.967 76 K CB 0.639 33.174 32.500 0.059 0.000 0.950 76 K HN 0.365 nan 8.250 nan 0.000 0.512 77 V N 2.001 121.941 119.914 0.043 0.000 2.686 77 V HA 0.463 4.585 4.120 0.003 0.000 0.306 77 V C -1.892 174.229 176.094 0.045 0.000 1.065 77 V CA -0.881 61.444 62.300 0.042 0.000 0.894 77 V CB 1.692 33.546 31.823 0.050 0.000 1.004 77 V HN 0.121 nan 8.190 nan 0.000 0.424 78 I N 5.252 125.844 120.570 0.036 0.000 2.382 78 I HA 0.412 4.584 4.170 0.003 0.000 0.286 78 I C -0.073 176.077 176.117 0.055 0.000 1.002 78 I CA -0.274 61.052 61.300 0.043 0.000 1.135 78 I CB 1.942 39.952 38.000 0.017 0.000 1.288 78 I HN 0.564 nan 8.210 nan 0.000 0.448 79 S N 4.478 120.221 115.700 0.071 0.000 2.461 79 S HA 0.299 4.770 4.470 0.003 0.000 0.322 79 S C -0.175 174.486 174.600 0.102 0.000 1.063 79 S CA -0.286 57.963 58.200 0.083 0.000 1.120 79 S CB 0.750 63.991 63.200 0.068 0.000 0.968 79 S HN 0.645 nan 8.310 nan 0.000 0.467 80 T N 4.463 119.099 114.554 0.135 0.000 2.882 80 T HA 0.357 4.709 4.350 0.003 0.000 0.287 80 T C 0.262 175.045 174.700 0.139 0.000 0.992 80 T CA -0.490 61.717 62.100 0.179 0.000 1.076 80 T CB 0.493 69.543 68.868 0.304 0.000 0.961 80 T HN 0.716 nan 8.240 nan 0.000 0.490 81 M N 5.304 124.962 119.600 0.096 0.000 3.512 81 M HA 0.328 4.810 4.480 0.003 0.000 0.231 81 M C -0.677 175.648 176.300 0.041 0.000 1.345 81 M CA -0.150 55.182 55.300 0.052 0.000 1.504 81 M CB -1.034 31.582 32.600 0.026 0.000 1.074 81 M HN 0.768 nan 8.290 nan 0.000 0.615 82 S N -0.145 115.603 115.700 0.080 0.000 2.597 82 S HA 0.326 4.797 4.470 0.003 0.000 0.274 82 S C 0.052 174.744 174.600 0.153 0.000 1.132 82 S CA -0.895 57.357 58.200 0.087 0.000 0.835 82 S CB 0.941 64.187 63.200 0.078 0.000 1.092 82 S HN 0.191 nan 8.310 nan 0.000 0.457 83 V N 0.565 120.565 119.914 0.143 0.000 2.500 83 V HA 0.364 4.485 4.120 0.003 0.000 0.243 83 V C 1.741 178.023 176.094 0.315 0.000 1.039 83 V CA 0.964 63.400 62.300 0.226 0.000 1.053 83 V CB -1.583 30.320 31.823 0.134 0.000 0.695 83 V HN 1.191 nan 8.190 nan 0.000 0.463 84 G N 1.392 110.325 108.800 0.221 0.000 2.414 84 G HA2 0.327 4.289 3.960 0.003 0.000 0.236 84 G HA3 0.327 4.289 3.960 0.003 0.000 0.236 84 G C 0.169 175.235 174.900 0.277 0.000 1.293 84 G CA 0.445 45.673 45.100 0.214 0.000 0.869 84 G HN 0.681 nan 8.290 nan 0.000 0.556 85 I N -1.074 119.595 120.570 0.165 0.000 3.966 85 I HA 0.220 4.392 4.170 0.003 0.000 0.324 85 I C 1.177 177.271 176.117 -0.039 0.000 1.517 85 I CA -0.380 60.933 61.300 0.021 0.000 1.117 85 I CB 0.874 38.809 38.000 -0.109 0.000 1.190 85 I HN 0.459 nan 8.210 nan 0.000 0.466 86 D N 1.168 121.651 120.400 0.138 0.000 2.363 86 D HA -0.219 4.423 4.640 0.003 0.000 0.220 86 D C 1.248 177.632 176.300 0.140 0.000 0.994 86 D CA 0.867 54.929 54.000 0.103 0.000 0.890 86 D CB -0.482 40.383 40.800 0.108 0.000 0.906 86 D HN 0.678 nan 8.370 nan 0.000 0.530 87 H N 0.134 119.254 119.070 0.084 0.000 2.539 87 H HA 0.266 4.823 4.556 0.003 0.000 0.269 87 H C 0.435 175.834 175.328 0.118 0.000 0.980 87 H CA -0.334 55.801 56.048 0.145 0.000 1.152 87 H CB -0.138 29.697 29.762 0.121 0.000 1.407 87 H HN 0.115 nan 8.280 nan 0.000 0.564 88 L N 1.438 122.468 121.223 -0.320 0.000 2.307 88 L HA 0.544 4.885 4.340 0.003 0.000 0.284 88 L C 0.267 177.057 176.870 -0.134 0.000 1.023 88 L CA -1.131 53.553 54.840 -0.260 0.000 0.810 88 L CB 1.820 43.682 42.059 -0.328 0.000 1.231 88 L HN 0.054 nan 8.230 nan 0.000 0.423 89 A N 4.277 127.024 122.820 -0.121 0.000 2.805 89 A HA 0.322 4.644 4.320 0.003 0.000 0.301 89 A C 1.166 178.702 177.584 -0.080 0.000 1.557 89 A CA -0.319 51.666 52.037 -0.087 0.000 1.254 89 A CB -0.318 18.620 19.000 -0.102 0.000 1.114 89 A HN 0.887 nan 8.150 nan 0.000 0.553 90 L N 0.848 122.026 121.223 -0.075 0.000 2.131 90 L HA -0.174 4.167 4.340 0.003 0.000 0.210 90 L C 2.375 179.211 176.870 -0.057 0.000 1.092 90 L CA 1.440 56.236 54.840 -0.073 0.000 0.759 90 L CB -0.457 41.555 42.059 -0.079 0.000 0.903 90 L HN 0.797 nan 8.230 nan 0.000 0.435 91 D N -0.339 120.033 120.400 -0.046 0.000 2.097 91 D HA -0.230 4.412 4.640 0.003 0.000 0.195 91 D C 1.787 178.064 176.300 -0.039 0.000 0.989 91 D CA 1.207 55.185 54.000 -0.037 0.000 0.827 91 D CB -0.344 40.439 40.800 -0.029 0.000 0.966 91 D HN 0.203 nan 8.370 nan 0.000 0.456 92 E N 0.556 120.729 120.200 -0.045 0.000 2.051 92 E HA -0.068 4.283 4.350 0.003 0.000 0.192 92 E C 2.556 179.128 176.600 -0.046 0.000 0.991 92 E CA 0.372 56.745 56.400 -0.046 0.000 0.799 92 E CB -0.354 29.313 29.700 -0.055 0.000 0.748 92 E HN 0.470 nan 8.360 nan 0.000 0.449 93 I N 1.184 121.723 120.570 -0.053 0.000 2.163 93 I HA -0.306 3.865 4.170 0.003 0.000 0.243 93 I C 2.664 178.756 176.117 -0.040 0.000 1.085 93 I CA 1.402 62.673 61.300 -0.050 0.000 1.347 93 I CB -0.267 37.697 38.000 -0.061 0.000 1.044 93 I HN 0.073 nan 8.210 nan 0.000 0.408 94 K N 1.392 121.767 120.400 -0.041 0.000 2.057 94 K HA -0.235 4.087 4.320 0.003 0.000 0.207 94 K C 2.268 178.851 176.600 -0.028 0.000 1.049 94 K CA 1.491 57.758 56.287 -0.034 0.000 0.931 94 K CB -0.074 32.405 32.500 -0.035 0.000 0.714 94 K HN 0.107 nan 8.250 nan 0.000 0.440 95 K N 0.638 121.021 120.400 -0.029 0.000 2.063 95 K HA -0.145 4.176 4.320 0.003 0.000 0.208 95 K C 2.036 178.622 176.600 -0.024 0.000 1.048 95 K CA 1.512 57.783 56.287 -0.025 0.000 0.928 95 K CB 0.022 32.506 32.500 -0.026 0.000 0.713 95 K HN 0.160 nan 8.250 nan 0.000 0.442 96 R N -0.852 119.631 120.500 -0.028 0.000 2.316 96 R HA -0.013 4.328 4.340 0.003 0.000 0.202 96 R C 0.909 177.197 176.300 -0.021 0.000 1.029 96 R CA 0.580 56.664 56.100 -0.027 0.000 1.018 96 R CB 0.063 30.344 30.300 -0.032 0.000 0.888 96 R HN 0.453 nan 8.270 nan 0.000 0.471 97 G N 1.683 110.471 108.800 -0.020 0.000 2.221 97 G HA2 -0.281 3.681 3.960 0.003 0.000 0.265 97 G HA3 -0.281 3.681 3.960 0.003 0.000 0.265 97 G C 0.067 174.960 174.900 -0.011 0.000 1.041 97 G CA -0.019 45.072 45.100 -0.014 0.000 0.807 97 G HN 0.252 nan 8.290 nan 0.000 0.502 98 I N 0.379 120.939 120.570 -0.016 0.000 2.428 98 I HA 0.313 4.485 4.170 0.003 0.000 0.289 98 I C 1.214 177.325 176.117 -0.009 0.000 1.019 98 I CA -0.649 60.645 61.300 -0.011 0.000 1.351 98 I CB 0.765 38.755 38.000 -0.017 0.000 1.412 98 I HN 0.039 nan 8.210 nan 0.000 0.513 99 R N 4.690 125.192 120.500 0.002 0.000 2.410 99 R HA 0.514 4.856 4.340 0.003 0.000 0.288 99 R C -1.015 175.290 176.300 0.009 0.000 1.051 99 R CA -0.616 55.487 56.100 0.006 0.000 1.021 99 R CB 1.533 31.843 30.300 0.017 0.000 1.032 99 R HN 0.343 nan 8.270 nan 0.000 0.481 100 V N 2.135 122.051 119.914 0.003 0.000 2.417 100 V HA 0.384 4.506 4.120 0.003 0.000 0.291 100 V C 0.529 176.658 176.094 0.058 0.000 1.024 100 V CA -0.686 61.619 62.300 0.008 0.000 0.861 100 V CB 1.780 33.575 31.823 -0.046 0.000 0.985 100 V HN 0.946 nan 8.190 nan 0.000 0.436 101 G N 3.836 112.693 108.800 0.096 0.000 2.389 101 G HA2 0.654 4.616 3.960 0.003 0.000 0.317 101 G HA3 0.654 4.616 3.960 0.003 0.000 0.317 101 G C -1.206 173.853 174.900 0.264 0.000 1.137 101 G CA -0.223 44.977 45.100 0.167 0.000 0.870 101 G HN 0.798 nan 8.290 nan 0.000 0.496 102 Y N -1.569 118.747 120.300 0.027 0.000 2.728 102 Y HA 0.751 5.302 4.550 0.002 0.000 0.330 102 Y C -0.148 175.771 175.900 0.032 0.000 1.234 102 Y CA -1.702 56.420 58.100 0.038 0.000 1.070 102 Y CB 1.114 39.599 38.460 0.041 0.000 1.300 102 Y HN 0.613 nan 8.280 nan 0.000 0.467 103 T N 0.689 115.152 114.554 -0.152 0.000 3.390 103 T HA 0.509 4.860 4.350 0.003 0.000 0.351 103 T C -2.973 171.545 174.700 -0.303 0.000 1.759 103 T CA -1.715 60.252 62.100 -0.221 0.000 1.561 103 T CB 0.202 69.028 68.868 -0.069 0.000 1.011 103 T HN 0.550 nan 8.240 nan 0.000 0.689 104 P HA 0.406 nan 4.420 nan 0.000 0.278 104 P C 0.035 177.216 177.300 -0.198 0.000 1.266 104 P CA 0.209 63.094 63.100 -0.359 0.000 0.807 104 P CB 0.972 32.381 31.700 -0.484 0.000 1.094 105 D N -1.620 118.714 120.400 -0.110 0.000 3.164 105 D HA -0.162 4.480 4.640 0.003 0.000 0.194 105 D C 1.381 177.650 176.300 -0.052 0.000 1.437 105 D CA 1.519 55.478 54.000 -0.068 0.000 2.125 105 D CB -1.676 39.083 40.800 -0.069 0.000 1.321 105 D HN 0.168 nan 8.370 nan 0.000 0.465 106 V N 1.169 121.046 119.914 -0.061 0.000 3.380 106 V HA -0.094 4.028 4.120 0.003 0.000 0.268 106 V C 1.763 177.839 176.094 -0.030 0.000 1.168 106 V CA 1.767 64.042 62.300 -0.042 0.000 1.156 106 V CB -0.300 31.495 31.823 -0.046 0.000 0.785 106 V HN 0.318 nan 8.190 nan 0.000 0.487 107 L N -2.830 118.374 121.223 -0.031 0.000 3.086 107 L HA 0.327 4.669 4.340 0.003 0.000 0.274 107 L C 1.879 178.741 176.870 -0.013 0.000 1.184 107 L CA 0.984 55.813 54.840 -0.018 0.000 1.002 107 L CB -1.210 40.841 42.059 -0.014 0.000 1.383 107 L HN 0.125 nan 8.230 nan 0.000 0.582 108 T N -2.559 111.985 114.554 -0.016 0.000 2.857 108 T HA -0.118 4.234 4.350 0.003 0.000 0.266 108 T C 1.419 176.113 174.700 -0.011 0.000 1.048 108 T CA 1.675 63.768 62.100 -0.012 0.000 1.139 108 T CB -0.283 68.578 68.868 -0.012 0.000 0.874 108 T HN 0.299 nan 8.240 nan 0.000 0.455 109 D N 1.143 121.538 120.400 -0.009 0.000 2.097 109 D HA -0.029 4.613 4.640 0.003 0.000 0.197 109 D C 2.404 178.700 176.300 -0.007 0.000 0.984 109 D CA 1.698 55.694 54.000 -0.006 0.000 0.826 109 D CB -0.847 39.952 40.800 -0.002 0.000 0.973 109 D HN 0.422 nan 8.370 nan 0.000 0.460 110 T N 0.379 114.928 114.554 -0.007 0.000 2.746 110 T HA -0.108 4.244 4.350 0.003 0.000 0.267 110 T C 1.979 176.672 174.700 -0.011 0.000 1.039 110 T CA 1.699 63.794 62.100 -0.009 0.000 1.142 110 T CB -0.432 68.430 68.868 -0.009 0.000 0.866 110 T HN 0.153 nan 8.240 nan 0.000 0.444 111 T N 1.883 116.431 114.554 -0.009 0.000 2.812 111 T HA 0.071 4.422 4.350 0.003 0.000 0.264 111 T C 2.438 177.124 174.700 -0.023 0.000 1.042 111 T CA 0.962 63.057 62.100 -0.009 0.000 1.140 111 T CB -0.516 68.352 68.868 0.000 0.000 0.870 111 T HN 0.415 nan 8.240 nan 0.000 0.445 112 A N 1.512 124.317 122.820 -0.026 0.000 1.940 112 A HA -0.190 4.131 4.320 0.003 0.000 0.219 112 A C 2.214 179.771 177.584 -0.044 0.000 1.176 112 A CA 1.997 54.011 52.037 -0.039 0.000 0.631 112 A CB -0.557 18.423 19.000 -0.034 0.000 0.814 112 A HN 0.637 nan 8.150 nan 0.000 0.446 113 E N -0.736 119.446 120.200 -0.030 0.000 2.076 113 E HA -0.121 4.231 4.350 0.003 0.000 0.190 113 E C 1.933 178.513 176.600 -0.034 0.000 0.979 113 E CA 1.002 57.386 56.400 -0.026 0.000 0.807 113 E CB -0.172 29.522 29.700 -0.011 0.000 0.761 113 E HN 0.474 nan 8.360 nan 0.000 0.454 114 L N 0.908 122.112 121.223 -0.031 0.000 2.056 114 L HA -0.038 4.304 4.340 0.003 0.000 0.207 114 L C 2.344 179.184 176.870 -0.049 0.000 1.078 114 L CA 1.991 56.812 54.840 -0.033 0.000 0.749 114 L CB -0.493 41.553 42.059 -0.022 0.000 0.901 114 L HN 0.177 nan 8.230 nan 0.000 0.433 115 A N -0.995 121.791 122.820 -0.058 0.000 1.908 115 A HA -0.176 4.146 4.320 0.003 0.000 0.218 115 A C 2.218 179.743 177.584 -0.100 0.000 1.181 115 A CA 2.164 54.155 52.037 -0.077 0.000 0.627 115 A CB -1.119 17.834 19.000 -0.078 0.000 0.818 115 A HN 0.329 nan 8.150 nan 0.000 0.445 116 V N 0.009 119.856 119.914 -0.112 0.000 2.453 116 V HA -0.187 3.934 4.120 0.003 0.000 0.247 116 V C 2.723 178.734 176.094 -0.140 0.000 1.048 116 V CA 2.064 64.264 62.300 -0.166 0.000 1.049 116 V CB -0.800 30.907 31.823 -0.193 0.000 0.672 116 V HN 0.579 nan 8.190 nan 0.000 0.457 117 S N 0.690 116.340 115.700 -0.084 0.000 2.359 117 S HA -0.227 4.244 4.470 0.003 0.000 0.224 117 S C 1.914 176.481 174.600 -0.055 0.000 1.035 117 S CA 1.965 60.132 58.200 -0.055 0.000 1.018 117 S CB -0.485 62.694 63.200 -0.034 0.000 0.876 117 S HN 0.469 nan 8.310 nan 0.000 0.448 118 L N 1.816 123.005 121.223 -0.057 0.000 2.109 118 L HA 0.080 4.422 4.340 0.003 0.000 0.207 118 L C 2.005 178.848 176.870 -0.045 0.000 1.086 118 L CA 1.191 56.003 54.840 -0.047 0.000 0.760 118 L CB -0.693 41.336 42.059 -0.050 0.000 0.910 118 L HN 0.312 nan 8.230 nan 0.000 0.437 119 L N -1.046 120.135 121.223 -0.069 0.000 2.083 119 L HA -0.132 4.209 4.340 0.003 0.000 0.209 119 L C 2.070 178.913 176.870 -0.045 0.000 1.083 119 L CA 1.850 56.656 54.840 -0.056 0.000 0.752 119 L CB -1.170 40.824 42.059 -0.107 0.000 0.899 119 L HN 0.250 nan 8.230 nan 0.000 0.433 120 L N -0.505 120.666 121.223 -0.087 0.000 2.131 120 L HA -0.021 4.321 4.340 0.003 0.000 0.206 120 L C 2.572 179.431 176.870 -0.017 0.000 1.087 120 L CA 1.773 56.573 54.840 -0.066 0.000 0.767 120 L CB -1.562 40.446 42.059 -0.086 0.000 0.917 120 L HN 0.333 nan 8.230 nan 0.000 0.441 121 T N -1.262 113.279 114.554 -0.022 0.000 2.821 121 T HA -0.143 4.208 4.350 0.003 0.000 0.267 121 T C 1.763 176.457 174.700 -0.011 0.000 1.046 121 T CA 1.906 63.995 62.100 -0.019 0.000 1.139 121 T CB 0.084 68.938 68.868 -0.023 0.000 0.871 121 T HN 0.372 nan 8.240 nan 0.000 0.454 122 T N 1.312 115.870 114.554 0.006 0.000 2.698 122 T HA -0.117 4.235 4.350 0.003 0.000 0.260 122 T C 2.347 177.083 174.700 0.061 0.000 1.044 122 T CA 1.545 63.661 62.100 0.027 0.000 1.149 122 T CB -0.875 68.016 68.868 0.039 0.000 0.864 122 T HN 0.771 nan 8.240 nan 0.000 0.419 123 C N 2.153 121.523 119.300 0.118 0.000 2.422 123 C HA 0.109 4.570 4.460 0.003 0.000 0.279 123 C C 2.266 177.324 174.990 0.114 0.000 1.305 123 C CA 0.138 59.278 59.018 0.204 0.000 1.757 123 C CB -1.104 26.888 27.740 0.421 0.000 1.962 123 C HN 0.253 nan 8.230 nan 0.000 0.499 124 R N 0.783 121.313 120.500 0.051 0.000 2.334 124 R HA 0.170 4.512 4.340 0.003 0.000 0.220 124 R C 0.659 176.923 176.300 -0.061 0.000 0.917 124 R CA -0.001 56.097 56.100 -0.003 0.000 1.073 124 R CB -0.763 29.540 30.300 0.006 0.000 1.056 124 R HN 0.689 nan 8.270 nan 0.000 0.506 125 R N 0.108 120.574 120.500 -0.056 0.000 3.525 125 R HA -0.174 4.168 4.340 0.003 0.000 0.276 125 R C 0.567 176.791 176.300 -0.127 0.000 1.116 125 R CA 0.097 56.136 56.100 -0.101 0.000 0.745 125 R CB -2.010 28.199 30.300 -0.152 0.000 1.185 125 R HN 0.054 nan 8.270 nan 0.000 0.454 126 L N 0.047 121.215 121.223 -0.092 0.000 2.072 126 L HA -0.020 4.321 4.340 0.003 0.000 0.205 126 L C -0.591 176.222 176.870 -0.096 0.000 1.079 126 L CA 1.763 56.546 54.840 -0.096 0.000 0.752 126 L CB -0.744 41.277 42.059 -0.062 0.000 0.906 126 L HN 0.121 nan 8.230 nan 0.000 0.436 127 P HA -0.199 nan 4.420 nan 0.000 0.215 127 P C 1.295 178.543 177.300 -0.087 0.000 1.153 127 P CA 1.394 64.455 63.100 -0.065 0.000 0.853 127 P CB -0.084 31.588 31.700 -0.046 0.000 0.788 128 E N -0.235 119.895 120.200 -0.116 0.000 2.204 128 E HA -0.105 4.247 4.350 0.003 0.000 0.194 128 E C 1.873 178.343 176.600 -0.217 0.000 0.989 128 E CA 1.066 57.374 56.400 -0.153 0.000 0.824 128 E CB -0.857 28.741 29.700 -0.171 0.000 0.756 128 E HN 0.103 nan 8.360 nan 0.000 0.477 129 A N 2.074 124.750 122.820 -0.241 0.000 1.855 129 A HA -0.087 4.235 4.320 0.003 0.000 0.215 129 A C 2.275 179.741 177.584 -0.197 0.000 1.191 129 A CA 1.180 53.040 52.037 -0.295 0.000 0.613 129 A CB -0.671 18.157 19.000 -0.286 0.000 0.829 129 A HN 0.237 nan 8.150 nan 0.000 0.442 130 I N -0.465 120.026 120.570 -0.132 0.000 2.194 130 I HA -0.264 3.908 4.170 0.003 0.000 0.246 130 I C 2.648 178.743 176.117 -0.037 0.000 1.093 130 I CA 1.564 62.820 61.300 -0.073 0.000 1.355 130 I CB -0.243 37.727 38.000 -0.050 0.000 1.046 130 I HN 0.327 nan 8.210 nan 0.000 0.413 131 E N 0.669 120.842 120.200 -0.045 0.000 2.072 131 E HA -0.203 4.149 4.350 0.003 0.000 0.191 131 E C 2.078 178.688 176.600 0.017 0.000 0.985 131 E CA 1.166 57.558 56.400 -0.014 0.000 0.801 131 E CB -0.051 29.630 29.700 -0.031 0.000 0.750 131 E HN 0.399 nan 8.360 nan 0.000 0.452 132 E N 0.268 120.461 120.200 -0.012 0.000 2.153 132 E HA -0.111 4.240 4.350 0.003 0.000 0.194 132 E C 2.297 179.013 176.600 0.194 0.000 0.988 132 E CA 0.517 56.972 56.400 0.091 0.000 0.811 132 E CB -0.243 29.472 29.700 0.026 0.000 0.746 132 E HN 0.125 nan 8.360 nan 0.000 0.466 133 V N 1.518 121.506 119.914 0.123 0.000 2.261 133 V HA -0.265 3.856 4.120 0.003 0.000 0.246 133 V C 2.260 178.470 176.094 0.194 0.000 1.047 133 V CA 1.929 64.358 62.300 0.216 0.000 1.015 133 V CB -0.387 31.506 31.823 0.116 0.000 0.642 133 V HN 0.211 nan 8.190 nan 0.000 0.446 134 K N 1.140 121.610 120.400 0.116 0.000 2.148 134 K HA -0.132 4.190 4.320 0.003 0.000 0.204 134 K C 1.485 178.142 176.600 0.096 0.000 1.050 134 K CA 1.522 57.866 56.287 0.095 0.000 0.942 134 K CB -0.250 32.286 32.500 0.061 0.000 0.724 134 K HN 0.687 nan 8.250 nan 0.000 0.446 135 N N -0.805 117.957 118.700 0.104 0.000 2.235 135 N HA 0.056 4.797 4.740 0.003 0.000 0.209 135 N C 0.755 176.329 175.510 0.107 0.000 1.122 135 N CA 0.611 53.716 53.050 0.091 0.000 0.845 135 N CB 0.831 39.364 38.487 0.076 0.000 1.004 135 N HN 0.168 nan 8.380 nan 0.000 0.499 136 G N -1.212 107.670 108.800 0.137 0.000 2.179 136 G HA2 -0.282 3.679 3.960 0.003 0.000 0.260 136 G HA3 -0.282 3.679 3.960 0.003 0.000 0.260 136 G C 1.050 176.054 174.900 0.173 0.000 0.977 136 G CA 0.330 45.509 45.100 0.133 0.000 0.641 136 G HN 0.664 nan 8.290 nan 0.000 0.533 137 G N -0.179 108.763 108.800 0.237 0.000 2.446 137 G HA2 -0.083 3.878 3.960 0.003 0.000 0.217 137 G HA3 -0.083 3.878 3.960 0.003 0.000 0.217 137 G C 0.867 175.996 174.900 0.382 0.000 1.168 137 G CA 0.998 46.296 45.100 0.330 0.000 0.771 137 G HN 0.611 nan 8.290 nan 0.000 0.551 138 W N 3.042 124.472 121.300 0.216 0.000 2.489 138 W HA 0.328 4.990 4.660 0.003 0.000 0.327 138 W C 1.396 177.866 176.519 -0.081 0.000 1.436 138 W CA 0.103 57.486 57.345 0.063 0.000 1.315 138 W CB 0.355 29.915 29.460 0.166 0.000 1.373 138 W HN 0.090 nan 8.180 nan 0.000 0.557 139 T N 0.854 115.378 114.554 -0.049 0.000 2.969 139 T HA 0.310 4.661 4.350 0.003 0.000 0.250 139 T C 0.598 175.158 174.700 -0.234 0.000 1.021 139 T CA 0.570 62.564 62.100 -0.176 0.000 1.003 139 T CB 0.300 69.078 68.868 -0.151 0.000 1.040 139 T HN 0.349 nan 8.240 nan 0.000 0.492 140 S N -1.426 114.177 115.700 -0.162 0.000 2.654 140 S HA 0.369 4.840 4.470 0.003 0.000 0.267 140 S C -2.359 172.376 174.600 0.226 0.000 1.151 140 S CA -1.036 57.142 58.200 -0.038 0.000 0.873 140 S CB -0.275 62.912 63.200 -0.022 0.000 1.181 140 S HN 0.449 nan 8.310 nan 0.000 0.489 141 W N 2.385 123.746 121.300 0.103 0.000 2.216 141 W HA 0.595 5.256 4.660 0.002 0.000 0.326 141 W C -0.210 176.311 176.519 0.004 0.000 1.319 141 W CA 0.405 57.826 57.345 0.126 0.000 1.213 141 W CB 0.418 29.948 29.460 0.116 0.000 1.171 141 W HN 0.570 nan 8.180 nan 0.000 0.557 142 K N 7.390 127.446 120.400 -0.574 0.000 2.601 142 K HA 0.140 4.462 4.320 0.003 0.000 0.249 142 K C -1.807 174.368 176.600 -0.707 0.000 0.966 142 K CA -1.470 54.522 56.287 -0.492 0.000 0.827 142 K CB 2.457 34.639 32.500 -0.530 0.000 1.178 142 K HN 0.220 nan 8.250 nan 0.000 0.437 143 P HA -0.092 nan 4.420 nan 0.000 0.223 143 P C 0.501 177.693 177.300 -0.180 0.000 1.151 143 P CA 0.957 63.830 63.100 -0.379 0.000 0.787 143 P CB 0.393 32.104 31.700 0.019 0.000 0.788 144 L N -1.868 119.297 121.223 -0.096 0.000 2.910 144 L HA 0.284 4.626 4.340 0.003 0.000 0.252 144 L C 0.493 177.389 176.870 0.043 0.000 1.195 144 L CA -0.641 54.184 54.840 -0.026 0.000 1.003 144 L CB -0.036 42.020 42.059 -0.004 0.000 1.328 144 L HN 0.080 nan 8.230 nan 0.000 0.540 145 W N 0.784 121.951 121.300 -0.221 0.000 2.573 145 W HA 0.431 5.093 4.660 0.003 0.000 0.326 145 W C 0.001 176.397 176.519 -0.206 0.000 1.049 145 W CA -1.253 55.978 57.345 -0.190 0.000 1.220 145 W CB 1.310 30.669 29.460 -0.168 0.000 1.373 145 W HN -0.014 nan 8.180 nan 0.000 0.507 146 L N 4.100 125.048 121.223 -0.458 0.000 3.737 146 L HA -0.283 4.059 4.340 0.003 0.000 0.418 146 L C 0.156 176.835 176.870 -0.318 0.000 1.216 146 L CA 0.228 54.745 54.840 -0.539 0.000 0.915 146 L CB -1.934 39.607 42.059 -0.863 0.000 1.834 146 L HN 0.441 nan 8.230 nan 0.000 0.943 147 C N 0.470 119.628 119.300 -0.237 0.000 2.514 147 C HA 0.594 5.055 4.460 0.003 0.000 0.392 147 C C 1.454 176.277 174.990 -0.279 0.000 1.294 147 C CA 0.281 59.170 59.018 -0.215 0.000 1.957 147 C CB 0.239 27.869 27.740 -0.185 0.000 2.541 147 C HN 0.654 nan 8.230 nan 0.000 0.569 148 G N 1.482 110.129 108.800 -0.254 0.000 3.119 148 G HA2 0.607 4.569 3.960 0.003 0.000 0.206 148 G HA3 0.607 4.569 3.960 0.003 0.000 0.206 148 G C -1.749 172.929 174.900 -0.369 0.000 1.313 148 G CA -0.174 44.756 45.100 -0.282 0.000 1.010 148 G HN 0.577 nan 8.290 nan 0.000 0.578 149 Y N -0.296 120.036 120.300 0.055 0.000 2.341 149 Y HA 0.576 5.128 4.550 0.003 0.000 0.338 149 Y C 0.840 176.899 175.900 0.266 0.000 0.965 149 Y CA -0.524 57.636 58.100 0.099 0.000 1.108 149 Y CB 1.987 40.439 38.460 -0.013 0.000 1.180 149 Y HN 0.650 nan 8.280 nan 0.000 0.458 150 G N 2.403 111.441 108.800 0.397 0.000 2.451 150 G HA2 0.416 4.377 3.960 0.003 0.000 0.303 150 G HA3 0.416 4.377 3.960 0.003 0.000 0.303 150 G C 0.348 175.463 174.900 0.359 0.000 1.166 150 G CA -0.583 44.700 45.100 0.306 0.000 0.884 150 G HN 0.804 nan 8.290 nan 0.000 0.514 151 L N 0.081 121.368 121.223 0.107 0.000 2.341 151 L HA 0.086 4.427 4.340 0.003 0.000 0.214 151 L C 2.034 178.941 176.870 0.062 0.000 1.115 151 L CA 0.365 55.169 54.840 -0.059 0.000 0.820 151 L CB 0.007 41.925 42.059 -0.235 0.000 0.944 151 L HN 0.517 nan 8.230 nan 0.000 0.452 152 T N 0.543 115.157 114.554 0.100 0.000 2.902 152 T HA -0.041 4.311 4.350 0.003 0.000 0.301 152 T C 0.660 175.405 174.700 0.076 0.000 1.012 152 T CA 0.059 62.207 62.100 0.079 0.000 1.151 152 T CB 0.286 69.198 68.868 0.073 0.000 0.946 152 T HN 0.352 nan 8.240 nan 0.000 0.542 153 Q N 0.928 120.758 119.800 0.049 0.000 2.460 153 Q HA -0.160 4.182 4.340 0.003 0.000 0.248 153 Q C 0.373 176.397 176.000 0.039 0.000 0.847 153 Q CA 1.268 57.095 55.803 0.039 0.000 1.214 153 Q CB -2.603 26.163 28.738 0.046 0.000 1.523 153 Q HN 0.976 nan 8.270 nan 0.000 0.602 154 S N -0.782 114.946 115.700 0.047 0.000 2.632 154 S HA 0.596 5.068 4.470 0.003 0.000 0.267 154 S C 0.338 174.928 174.600 -0.018 0.000 1.276 154 S CA -0.281 57.967 58.200 0.080 0.000 0.998 154 S CB 1.764 65.110 63.200 0.243 0.000 0.953 154 S HN 0.134 nan 8.310 nan 0.000 0.547 155 T N 1.599 116.156 114.554 0.006 0.000 2.767 155 T HA 0.537 4.889 4.350 0.003 0.000 0.284 155 T C -0.155 174.551 174.700 0.010 0.000 0.973 155 T CA -0.677 61.398 62.100 -0.043 0.000 0.996 155 T CB 0.963 69.816 68.868 -0.024 0.000 0.927 155 T HN 1.013 nan 8.240 nan 0.000 0.456 156 V N 1.322 121.180 119.914 -0.094 0.000 2.448 156 V HA 0.953 5.075 4.120 0.003 0.000 0.295 156 V C 0.043 176.193 176.094 0.093 0.000 1.025 156 V CA -0.498 61.811 62.300 0.014 0.000 0.859 156 V CB 1.249 33.039 31.823 -0.054 0.000 0.988 156 V HN 0.959 nan 8.190 nan 0.000 0.431 157 G N 5.443 114.323 108.800 0.133 0.000 2.372 157 G HA2 0.700 4.661 3.960 0.003 0.000 0.323 157 G HA3 0.700 4.661 3.960 0.003 0.000 0.323 157 G C -0.966 174.039 174.900 0.176 0.000 1.152 157 G CA -0.762 44.436 45.100 0.164 0.000 0.906 157 G HN 0.864 nan 8.290 nan 0.000 0.460 158 I N 2.031 122.723 120.570 0.203 0.000 2.378 158 I HA 0.315 4.487 4.170 0.003 0.000 0.291 158 I C -0.233 175.994 176.117 0.184 0.000 0.992 158 I CA -0.543 60.852 61.300 0.158 0.000 1.154 158 I CB 2.145 40.211 38.000 0.110 0.000 1.315 158 I HN 0.254 nan 8.210 nan 0.000 0.448 159 I N 6.116 126.766 120.570 0.134 0.000 2.291 159 I HA 0.423 4.595 4.170 0.003 0.000 0.290 159 I C 0.578 176.760 176.117 0.108 0.000 1.050 159 I CA -0.008 61.371 61.300 0.131 0.000 1.245 159 I CB 0.796 38.855 38.000 0.098 0.000 1.405 159 I HN 0.856 nan 8.210 nan 0.000 0.478 160 G N 5.808 114.700 108.800 0.154 0.000 2.940 160 G HA2 -0.209 3.753 3.960 0.003 0.000 0.273 160 G HA3 -0.209 3.753 3.960 0.003 0.000 0.273 160 G C -0.691 174.273 174.900 0.107 0.000 1.030 160 G CA -0.885 44.293 45.100 0.129 0.000 1.066 160 G HN 0.519 nan 8.290 nan 0.000 0.466 161 L N 3.339 124.644 121.223 0.135 0.000 2.536 161 L HA 0.597 4.939 4.340 0.003 0.000 0.242 161 L C 1.314 178.187 176.870 0.005 0.000 1.280 161 L CA 0.722 55.577 54.840 0.026 0.000 1.221 161 L CB -0.273 41.725 42.059 -0.102 0.000 1.449 161 L HN 0.696 nan 8.230 nan 0.000 0.405 162 G N 0.417 109.229 108.800 0.020 0.000 2.531 162 G HA2 0.154 4.116 3.960 0.003 0.000 0.253 162 G HA3 0.154 4.116 3.960 0.003 0.000 0.253 162 G C 0.826 175.729 174.900 0.006 0.000 1.439 162 G CA -0.443 44.669 45.100 0.020 0.000 1.056 162 G HN 0.444 nan 8.290 nan 0.000 0.555 163 R N -1.185 119.323 120.500 0.012 0.000 2.115 163 R HA 0.064 4.405 4.340 0.003 0.000 0.226 163 R C 2.469 178.768 176.300 -0.003 0.000 1.100 163 R CA 0.755 56.859 56.100 0.007 0.000 0.980 163 R CB -0.239 30.065 30.300 0.007 0.000 0.875 163 R HN 0.466 nan 8.270 nan 0.000 0.445 164 I N -0.528 120.039 120.570 -0.005 0.000 2.406 164 I HA -0.089 4.083 4.170 0.003 0.000 0.249 164 I C 2.459 178.551 176.117 -0.041 0.000 1.122 164 I CA 1.160 62.450 61.300 -0.017 0.000 1.431 164 I CB -0.555 37.440 38.000 -0.009 0.000 1.087 164 I HN 0.250 nan 8.210 nan 0.000 0.424 165 G N 0.348 109.123 108.800 -0.041 0.000 2.402 165 G HA2 -0.233 3.728 3.960 0.003 0.000 0.216 165 G HA3 -0.233 3.728 3.960 0.003 0.000 0.216 165 G C 1.574 176.380 174.900 -0.157 0.000 1.162 165 G CA 0.369 45.424 45.100 -0.074 0.000 0.777 165 G HN 0.363 nan 8.290 nan 0.000 0.539 166 Q N 0.193 119.921 119.800 -0.119 0.000 2.135 166 Q HA -0.005 4.337 4.340 0.003 0.000 0.204 166 Q C 2.914 178.851 176.000 -0.106 0.000 0.981 166 Q CA 1.414 57.153 55.803 -0.106 0.000 0.856 166 Q CB -0.245 28.543 28.738 0.083 0.000 0.902 166 Q HN 0.489 nan 8.270 nan 0.000 0.425 167 A N 0.228 123.013 122.820 -0.057 0.000 1.968 167 A HA -0.111 4.210 4.320 0.003 0.000 0.217 167 A C 1.960 179.492 177.584 -0.087 0.000 1.169 167 A CA 0.844 52.859 52.037 -0.036 0.000 0.638 167 A CB -0.368 18.621 19.000 -0.018 0.000 0.812 167 A HN 0.286 nan 8.150 nan 0.000 0.446 168 I N -0.257 120.235 120.570 -0.130 0.000 2.202 168 I HA -0.232 3.940 4.170 0.003 0.000 0.242 168 I C 2.960 178.955 176.117 -0.205 0.000 1.091 168 I CA 1.101 62.318 61.300 -0.139 0.000 1.368 168 I CB -0.263 37.666 38.000 -0.118 0.000 1.058 168 I HN 0.319 nan 8.210 nan 0.000 0.410 169 A N 0.496 123.066 122.820 -0.417 0.000 1.908 169 A HA -0.268 4.053 4.320 0.003 0.000 0.218 169 A C 2.405 179.616 177.584 -0.620 0.000 1.181 169 A CA 1.860 53.433 52.037 -0.774 0.000 0.627 169 A CB -0.721 17.201 19.000 -1.797 0.000 0.818 169 A HN 0.338 nan 8.150 nan 0.000 0.445 170 R N -0.623 119.656 120.500 -0.368 0.000 2.117 170 R HA -0.173 4.168 4.340 0.003 0.000 0.243 170 R C 2.319 178.669 176.300 0.083 0.000 1.143 170 R CA 1.932 58.094 56.100 0.103 0.000 0.968 170 R CB -0.174 30.232 30.300 0.177 0.000 0.863 170 R HN 0.549 nan 8.270 nan 0.000 0.444 171 R N -0.849 119.667 120.500 0.026 0.000 2.127 171 R HA 0.002 4.344 4.340 0.003 0.000 0.217 171 R C 1.854 178.240 176.300 0.143 0.000 1.074 171 R CA 0.480 56.630 56.100 0.083 0.000 0.991 171 R CB 0.000 30.307 30.300 0.011 0.000 0.895 171 R HN 0.118 nan 8.270 nan 0.000 0.450 172 L N 1.273 122.529 121.223 0.053 0.000 2.313 172 L HA -0.018 4.323 4.340 0.003 0.000 0.214 172 L C 2.093 179.170 176.870 0.344 0.000 1.119 172 L CA 1.488 56.367 54.840 0.064 0.000 0.809 172 L CB -0.572 41.506 42.059 0.030 0.000 0.933 172 L HN 0.051 nan 8.230 nan 0.000 0.449 173 K N 0.674 121.310 120.400 0.394 0.000 1.991 173 K HA -0.135 4.186 4.320 0.003 0.000 0.212 173 K C -0.771 176.017 176.600 0.313 0.000 1.049 173 K CA 1.708 58.260 56.287 0.442 0.000 0.932 173 K CB -0.858 31.859 32.500 0.361 0.000 0.717 173 K HN 0.203 nan 8.250 nan 0.000 0.441 174 P HA -0.097 nan 4.420 nan 0.000 0.244 174 P C 0.211 177.537 177.300 0.043 0.000 1.211 174 P CA 0.779 63.953 63.100 0.124 0.000 0.760 174 P CB -0.104 31.626 31.700 0.051 0.000 0.961 175 F N 0.129 120.095 119.950 0.027 0.000 2.797 175 F HA 0.334 4.862 4.527 0.002 0.000 0.302 175 F C 1.893 177.684 175.800 -0.016 0.000 1.130 175 F CA 0.854 58.847 58.000 -0.012 0.000 1.387 175 F CB -0.538 38.428 39.000 -0.057 0.000 1.107 175 F HN 0.088 nan 8.300 nan 0.000 0.577 176 G N 0.168 109.057 108.800 0.148 0.000 2.134 176 G HA2 -0.230 3.732 3.960 0.003 0.000 0.209 176 G HA3 -0.230 3.732 3.960 0.003 0.000 0.209 176 G C 0.015 174.939 174.900 0.039 0.000 0.993 176 G CA -0.145 45.004 45.100 0.082 0.000 0.669 176 G HN 0.072 nan 8.290 nan 0.000 0.519 177 V N 1.464 121.374 119.914 -0.006 0.000 2.583 177 V HA 0.021 4.142 4.120 0.003 0.000 0.302 177 V C 1.718 177.740 176.094 -0.120 0.000 1.033 177 V CA 1.693 63.877 62.300 -0.193 0.000 1.194 177 V CB 1.399 32.856 31.823 -0.609 0.000 0.879 177 V HN 0.649 nan 8.190 nan 0.000 0.482 178 Q N 5.038 124.778 119.800 -0.099 0.000 2.376 178 Q HA 0.103 4.445 4.340 0.003 0.000 0.206 178 Q C 0.947 176.934 176.000 -0.022 0.000 0.921 178 Q CA 0.570 56.361 55.803 -0.021 0.000 0.911 178 Q CB 0.508 29.247 28.738 0.003 0.000 1.032 178 Q HN 0.740 nan 8.270 nan 0.000 0.510 179 R N -0.044 120.377 120.500 -0.131 0.000 2.510 179 R HA 0.350 4.691 4.340 0.003 0.000 0.287 179 R C -1.906 174.291 176.300 -0.172 0.000 1.084 179 R CA -0.388 55.681 56.100 -0.053 0.000 0.934 179 R CB 1.113 31.412 30.300 -0.002 0.000 1.201 179 R HN -0.020 nan 8.270 nan 0.000 0.431 180 F N 4.809 124.825 119.950 0.110 0.000 2.443 180 F HA 0.520 5.048 4.527 0.002 0.000 0.335 180 F C -0.040 175.857 175.800 0.162 0.000 1.104 180 F CA -0.587 57.480 58.000 0.111 0.000 1.013 180 F CB 1.464 40.521 39.000 0.095 0.000 1.136 180 F HN 0.137 nan 8.300 nan 0.000 0.470 181 L N 3.778 125.202 121.223 0.336 0.000 2.354 181 L HA 0.632 4.974 4.340 0.003 0.000 0.264 181 L C -1.248 175.842 176.870 0.366 0.000 1.008 181 L CA -1.265 53.745 54.840 0.284 0.000 0.819 181 L CB 2.267 44.401 42.059 0.126 0.000 1.339 181 L HN 0.636 nan 8.230 nan 0.000 0.420 182 Y N -0.908 119.479 120.300 0.146 0.000 2.609 182 Y HA 0.778 5.329 4.550 0.002 0.000 0.336 182 Y C -1.116 174.884 175.900 0.166 0.000 1.129 182 Y CA -0.983 57.218 58.100 0.168 0.000 1.040 182 Y CB 1.945 40.526 38.460 0.201 0.000 1.310 182 Y HN 0.380 nan 8.280 nan 0.000 0.460 183 T N 1.304 115.986 114.554 0.214 0.000 2.893 183 T HA 0.831 5.182 4.350 0.003 0.000 0.293 183 T C -0.497 174.421 174.700 0.363 0.000 1.027 183 T CA -0.028 62.139 62.100 0.111 0.000 0.988 183 T CB 1.528 70.442 68.868 0.077 0.000 1.043 183 T HN 1.392 nan 8.240 nan 0.000 0.461 184 G N 1.614 110.711 108.800 0.495 0.000 2.430 184 G HA2 0.405 4.366 3.960 0.003 0.000 0.300 184 G HA3 0.405 4.366 3.960 0.003 0.000 0.300 184 G C 0.311 175.391 174.900 0.301 0.000 1.330 184 G CA -0.255 45.061 45.100 0.359 0.000 0.813 184 G HN 0.683 nan 8.290 nan 0.000 0.487 185 R N -0.490 120.103 120.500 0.154 0.000 2.070 185 R HA 0.072 4.414 4.340 0.003 0.000 0.233 185 R C 1.103 177.434 176.300 0.052 0.000 1.137 185 R CA 2.213 58.373 56.100 0.101 0.000 0.945 185 R CB -0.438 29.894 30.300 0.054 0.000 0.845 185 R HN 0.753 nan 8.270 nan 0.000 0.430 186 Q N -0.334 119.414 119.800 -0.087 0.000 2.495 186 Q HA 0.554 4.896 4.340 0.003 0.000 0.287 186 Q C -2.806 172.816 176.000 -0.629 0.000 1.078 186 Q CA -2.777 52.844 55.803 -0.304 0.000 0.793 186 Q CB 2.172 30.820 28.738 -0.150 0.000 1.459 186 Q HN -0.075 nan 8.270 nan 0.000 0.422 187 P HA 0.035 nan 4.420 nan 0.000 0.265 187 P C -1.073 176.141 177.300 -0.143 0.000 1.187 187 P CA 0.122 62.822 63.100 -0.666 0.000 0.766 187 P CB 0.360 31.830 31.700 -0.383 0.000 0.820 188 R N 4.394 124.962 120.500 0.114 0.000 2.575 188 R HA 0.219 4.560 4.340 0.003 0.000 0.281 188 R C -1.805 174.505 176.300 0.018 0.000 1.272 188 R CA -1.364 54.750 56.100 0.023 0.000 1.417 188 R CB 0.639 30.921 30.300 -0.031 0.000 1.121 188 R HN 0.410 nan 8.270 nan 0.000 0.583 189 P HA -0.164 nan 4.420 nan 0.000 0.214 189 P C 0.494 177.790 177.300 -0.007 0.000 1.162 189 P CA 1.153 64.275 63.100 0.038 0.000 0.874 189 P CB 0.344 32.058 31.700 0.023 0.000 0.784 190 E N 0.215 120.398 120.200 -0.028 0.000 2.058 190 E HA -0.202 4.150 4.350 0.003 0.000 0.194 190 E C 1.891 178.440 176.600 -0.086 0.000 0.997 190 E CA 1.024 57.393 56.400 -0.051 0.000 0.801 190 E CB -0.649 29.025 29.700 -0.043 0.000 0.746 190 E HN 0.394 nan 8.360 nan 0.000 0.450 191 E N 1.114 121.264 120.200 -0.084 0.000 2.110 191 E HA -0.156 4.195 4.350 0.003 0.000 0.193 191 E C 2.127 178.648 176.600 -0.131 0.000 0.988 191 E CA 1.107 57.447 56.400 -0.101 0.000 0.804 191 E CB -0.281 29.374 29.700 -0.076 0.000 0.745 191 E HN 0.278 nan 8.360 nan 0.000 0.458 192 A N 1.656 124.392 122.820 -0.140 0.000 2.015 192 A HA 0.084 4.405 4.320 0.003 0.000 0.219 192 A C 2.423 179.970 177.584 -0.062 0.000 1.163 192 A CA 1.497 53.471 52.037 -0.106 0.000 0.646 192 A CB -0.390 18.544 19.000 -0.111 0.000 0.806 192 A HN 0.269 nan 8.150 nan 0.000 0.448 193 A N -0.219 122.526 122.820 -0.125 0.000 1.969 193 A HA -0.127 4.195 4.320 0.003 0.000 0.218 193 A C 1.916 179.350 177.584 -0.250 0.000 1.169 193 A CA 1.520 53.486 52.037 -0.119 0.000 0.635 193 A CB -0.488 18.463 19.000 -0.082 0.000 0.810 193 A HN 0.659 nan 8.150 nan 0.000 0.445 194 E N -0.962 118.928 120.200 -0.517 0.000 2.219 194 E HA -0.211 4.140 4.350 0.003 0.000 0.198 194 E C 0.897 177.032 176.600 -0.774 0.000 0.998 194 E CA 1.464 57.407 56.400 -0.762 0.000 0.818 194 E CB -0.166 28.815 29.700 -1.199 0.000 0.741 194 E HN 0.762 nan 8.360 nan 0.000 0.477 195 F N -0.783 119.088 119.950 -0.133 0.000 2.706 195 F HA 0.270 4.799 4.527 0.003 0.000 0.308 195 F C 0.463 176.291 175.800 0.046 0.000 1.095 195 F CA -0.354 57.553 58.000 -0.157 0.000 1.244 195 F CB 0.403 39.090 39.000 -0.522 0.000 1.063 195 F HN -0.193 nan 8.300 nan 0.000 0.582 196 Q N 0.660 120.544 119.800 0.139 0.000 2.457 196 Q HA -0.211 4.130 4.340 0.003 0.000 0.283 196 Q C 0.274 176.438 176.000 0.273 0.000 1.234 196 Q CA 0.156 56.064 55.803 0.175 0.000 0.877 196 Q CB -1.489 27.345 28.738 0.160 0.000 1.250 196 Q HN 0.457 nan 8.270 nan 0.000 0.481 197 A N 1.035 124.044 122.820 0.316 0.000 2.488 197 A HA 0.209 4.531 4.320 0.003 0.000 0.249 197 A C 0.238 178.126 177.584 0.506 0.000 1.083 197 A CA 0.106 52.399 52.037 0.426 0.000 0.768 197 A CB 0.418 19.622 19.000 0.340 0.000 1.017 197 A HN 0.346 nan 8.150 nan 0.000 0.496 198 E N 2.280 122.737 120.200 0.428 0.000 2.174 198 E HA 0.326 4.677 4.350 0.003 0.000 0.282 198 E C -1.154 175.526 176.600 0.132 0.000 0.992 198 E CA -0.439 56.132 56.400 0.285 0.000 0.803 198 E CB 0.594 30.389 29.700 0.157 0.000 1.090 198 E HN 0.556 nan 8.360 nan 0.000 0.396 199 F N 6.043 125.863 119.950 -0.217 0.000 2.467 199 F HA 0.234 4.763 4.527 0.002 0.000 0.362 199 F C -0.367 175.234 175.800 -0.332 0.000 1.090 199 F CA -0.279 57.273 58.000 -0.746 0.000 1.202 199 F CB 0.430 39.057 39.000 -0.620 0.000 1.113 199 F HN 0.225 nan 8.300 nan 0.000 0.541 200 V N 2.000 121.294 119.914 -1.034 0.000 3.156 200 V HA 0.677 4.799 4.120 0.003 0.000 0.311 200 V C -0.355 175.236 176.094 -0.838 0.000 1.208 200 V CA -0.584 61.280 62.300 -0.727 0.000 1.063 200 V CB 1.017 32.641 31.823 -0.332 0.000 1.098 200 V HN 0.824 nan 8.190 nan 0.000 0.452 201 S N -0.951 114.479 115.700 -0.450 0.000 2.632 201 S HA 0.294 4.765 4.470 0.003 0.000 0.271 201 S C 1.030 175.528 174.600 -0.169 0.000 1.260 201 S CA 0.457 58.486 58.200 -0.284 0.000 1.010 201 S CB 0.969 64.067 63.200 -0.170 0.000 0.965 201 S HN 0.929 nan 8.310 nan 0.000 0.534 202 T N 3.254 117.766 114.554 -0.071 0.000 2.592 202 T HA -0.093 4.258 4.350 0.003 0.000 0.267 202 T C -0.916 173.771 174.700 -0.022 0.000 1.060 202 T CA 2.363 64.489 62.100 0.043 0.000 1.167 202 T CB -1.727 67.218 68.868 0.128 0.000 0.863 202 T HN 0.634 nan 8.240 nan 0.000 0.431 203 P HA -0.051 nan 4.420 nan 0.000 0.216 203 P C 1.358 178.576 177.300 -0.137 0.000 1.150 203 P CA 1.145 64.173 63.100 -0.120 0.000 0.837 203 P CB -0.009 31.637 31.700 -0.090 0.000 0.786 204 E N -0.656 119.472 120.200 -0.119 0.000 2.152 204 E HA -0.133 4.218 4.350 0.003 0.000 0.192 204 E C 1.877 178.414 176.600 -0.106 0.000 0.983 204 E CA 0.426 56.758 56.400 -0.112 0.000 0.818 204 E CB -0.531 29.102 29.700 -0.112 0.000 0.758 204 E HN 0.116 nan 8.360 nan 0.000 0.467 205 L N 0.148 121.313 121.223 -0.097 0.000 2.027 205 L HA -0.057 4.285 4.340 0.003 0.000 0.206 205 L C 2.388 179.207 176.870 -0.084 0.000 1.074 205 L CA 1.647 56.457 54.840 -0.050 0.000 0.745 205 L CB -0.398 41.667 42.059 0.011 0.000 0.898 205 L HN 0.165 nan 8.230 nan 0.000 0.433 206 A N 0.205 122.907 122.820 -0.196 0.000 1.892 206 A HA -0.270 4.051 4.320 0.003 0.000 0.218 206 A C 2.453 179.876 177.584 -0.269 0.000 1.188 206 A CA 2.266 54.054 52.037 -0.415 0.000 0.631 206 A CB -1.266 17.251 19.000 -0.805 0.000 0.822 206 A HN 0.645 nan 8.150 nan 0.000 0.447 207 A N -1.675 121.024 122.820 -0.202 0.000 1.898 207 A HA -0.121 4.201 4.320 0.003 0.000 0.216 207 A C 2.056 179.572 177.584 -0.113 0.000 1.181 207 A CA 1.599 53.546 52.037 -0.150 0.000 0.620 207 A CB -0.329 18.598 19.000 -0.123 0.000 0.819 207 A HN 0.502 nan 8.150 nan 0.000 0.442 208 Q N 0.327 120.072 119.800 -0.091 0.000 2.408 208 Q HA 0.160 4.501 4.340 0.003 0.000 0.205 208 Q C 0.152 176.117 176.000 -0.059 0.000 0.919 208 Q CA 0.219 55.983 55.803 -0.065 0.000 0.932 208 Q CB 0.009 28.720 28.738 -0.045 0.000 1.058 208 Q HN 0.502 nan 8.270 nan 0.000 0.517 209 S N 1.762 117.425 115.700 -0.060 0.000 2.562 209 S HA 0.130 4.602 4.470 0.003 0.000 0.275 209 S C 0.507 175.050 174.600 -0.096 0.000 1.281 209 S CA -0.508 57.669 58.200 -0.038 0.000 1.045 209 S CB 1.107 64.316 63.200 0.014 0.000 0.962 209 S HN 0.129 nan 8.310 nan 0.000 0.503 210 D N 0.813 121.153 120.400 -0.100 0.000 2.216 210 D HA 0.122 4.763 4.640 0.003 0.000 0.208 210 D C -0.339 175.615 176.300 -0.578 0.000 0.960 210 D CA 1.107 54.915 54.000 -0.320 0.000 0.861 210 D CB 0.199 40.859 40.800 -0.233 0.000 0.985 210 D HN 0.419 nan 8.370 nan 0.000 0.493 211 F N 0.473 120.393 119.950 -0.049 0.000 2.547 211 F HA 0.452 4.980 4.527 0.002 0.000 0.316 211 F C -0.050 175.758 175.800 0.013 0.000 1.121 211 F CA -0.814 57.172 58.000 -0.024 0.000 0.911 211 F CB 2.210 41.179 39.000 -0.052 0.000 1.179 211 F HN -0.361 nan 8.300 nan 0.000 0.443 212 I N 4.265 124.955 120.570 0.200 0.000 2.389 212 I HA 0.468 4.639 4.170 0.003 0.000 0.288 212 I C -1.090 175.044 176.117 0.028 0.000 0.999 212 I CA -0.975 60.436 61.300 0.186 0.000 1.129 212 I CB 1.831 40.063 38.000 0.386 0.000 1.288 212 I HN 0.221 nan 8.210 nan 0.000 0.444 213 V N 7.093 127.018 119.914 0.017 0.000 2.409 213 V HA 0.334 4.455 4.120 0.003 0.000 0.291 213 V C -0.026 176.029 176.094 -0.065 0.000 1.020 213 V CA -0.739 61.517 62.300 -0.074 0.000 0.848 213 V CB 1.800 33.600 31.823 -0.039 0.000 0.990 213 V HN 0.401 nan 8.190 nan 0.000 0.430 214 V N 3.861 123.681 119.914 -0.155 0.000 2.318 214 V HA 0.661 4.782 4.120 0.003 0.000 0.271 214 V C 0.719 176.770 176.094 -0.071 0.000 1.030 214 V CA -0.025 62.220 62.300 -0.092 0.000 0.844 214 V CB 1.052 32.799 31.823 -0.127 0.000 1.015 214 V HN 0.993 nan 8.190 nan 0.000 0.460 215 A N 3.641 126.445 122.820 -0.026 0.000 2.812 215 A HA 0.458 4.780 4.320 0.003 0.000 0.294 215 A C 0.575 178.165 177.584 0.010 0.000 1.014 215 A CA -0.205 51.822 52.037 -0.017 0.000 1.024 215 A CB -0.195 18.793 19.000 -0.019 0.000 1.162 215 A HN 0.929 nan 8.150 nan 0.000 0.511 216 C N -1.043 118.265 119.300 0.014 0.000 2.480 216 C HA 0.773 5.234 4.460 0.003 0.000 0.358 216 C C 0.820 175.827 174.990 0.027 0.000 1.309 216 C CA -0.452 58.584 59.018 0.030 0.000 2.465 216 C CB 0.384 28.142 27.740 0.030 0.000 2.379 216 C HN 0.463 nan 8.230 nan 0.000 0.642 217 S N 0.342 116.064 115.700 0.036 0.000 2.617 217 S HA 0.455 4.926 4.470 0.003 0.000 0.269 217 S C -0.306 174.311 174.600 0.029 0.000 1.292 217 S CA -0.400 57.824 58.200 0.039 0.000 1.010 217 S CB 0.814 64.040 63.200 0.042 0.000 0.944 217 S HN 0.784 nan 8.310 nan 0.000 0.536 218 L N 3.484 124.727 121.223 0.033 0.000 2.283 218 L HA 0.437 4.778 4.340 0.003 0.000 0.287 218 L C 0.285 177.169 176.870 0.022 0.000 1.073 218 L CA 0.498 55.353 54.840 0.025 0.000 0.822 218 L CB -0.308 41.770 42.059 0.032 0.000 1.186 218 L HN 0.858 nan 8.230 nan 0.000 0.436 219 T N 1.797 116.359 114.554 0.014 0.000 2.887 219 T HA 0.581 4.932 4.350 0.003 0.000 0.292 219 T C -2.141 172.562 174.700 0.006 0.000 1.087 219 T CA -1.702 60.404 62.100 0.010 0.000 1.009 219 T CB 1.464 70.339 68.868 0.011 0.000 1.203 219 T HN 0.271 nan 8.240 nan 0.000 0.518 220 P HA -0.018 nan 4.420 nan 0.000 0.217 220 P C 1.426 178.726 177.300 -0.001 0.000 1.148 220 P CA 1.480 64.581 63.100 0.002 0.000 0.828 220 P CB -0.217 31.484 31.700 0.002 0.000 0.783 221 A N -0.936 121.885 122.820 0.002 0.000 2.021 221 A HA -0.070 4.252 4.320 0.003 0.000 0.216 221 A C 2.055 179.635 177.584 -0.007 0.000 1.163 221 A CA 1.871 53.909 52.037 0.001 0.000 0.676 221 A CB -1.468 17.539 19.000 0.011 0.000 0.818 221 A HN 0.328 nan 8.150 nan 0.000 0.453 222 T N -2.524 112.025 114.554 -0.007 0.000 3.065 222 T HA 0.133 4.485 4.350 0.003 0.000 0.252 222 T C 0.627 175.308 174.700 -0.032 0.000 1.099 222 T CA 0.254 62.342 62.100 -0.021 0.000 1.063 222 T CB -0.230 68.633 68.868 -0.008 0.000 0.948 222 T HN 0.479 nan 8.240 nan 0.000 0.506 223 E N 1.274 121.462 120.200 -0.021 0.000 2.351 223 E HA 0.371 4.722 4.350 0.003 0.000 0.266 223 E C 1.158 177.739 176.600 -0.033 0.000 1.031 223 E CA 0.521 56.909 56.400 -0.020 0.000 0.911 223 E CB -0.314 29.381 29.700 -0.009 0.000 0.986 223 E HN 0.538 nan 8.360 nan 0.000 0.446 224 G N 4.009 112.785 108.800 -0.040 0.000 2.168 224 G HA2 -0.326 3.636 3.960 0.003 0.000 0.263 224 G HA3 -0.326 3.636 3.960 0.003 0.000 0.263 224 G C 0.635 175.470 174.900 -0.108 0.000 0.977 224 G CA 0.470 45.538 45.100 -0.054 0.000 0.659 224 G HN 0.609 nan 8.290 nan 0.000 0.533 225 L N 0.811 121.953 121.223 -0.134 0.000 1.990 225 L HA 0.027 4.368 4.340 0.003 0.000 0.213 225 L C 1.986 178.608 176.870 -0.414 0.000 1.072 225 L CA 2.408 57.124 54.840 -0.208 0.000 0.755 225 L CB -0.515 41.433 42.059 -0.185 0.000 0.889 225 L HN 0.491 nan 8.230 nan 0.000 0.432 226 C N 2.273 121.250 119.300 -0.539 0.000 2.305 226 C HA 0.339 4.801 4.460 0.003 0.000 0.378 226 C C 0.571 175.096 174.990 -0.775 0.000 1.047 226 C CA -0.881 57.554 59.018 -0.971 0.000 1.385 226 C CB -2.545 24.685 27.740 -0.850 0.000 1.825 226 C HN 0.671 nan 8.230 nan 0.000 0.508 227 N N 1.544 119.863 118.700 -0.636 0.000 3.124 227 N HA 0.267 5.008 4.740 0.003 0.000 0.350 227 N C 0.940 176.320 175.510 -0.217 0.000 1.411 227 N CA -0.927 51.947 53.050 -0.295 0.000 0.729 227 N CB 0.298 38.713 38.487 -0.120 0.000 1.379 227 N HN 0.240 nan 8.380 nan 0.000 0.599 228 K N -0.531 119.894 120.400 0.041 0.000 2.057 228 K HA -0.120 4.202 4.320 0.003 0.000 0.207 228 K C 0.461 177.100 176.600 0.065 0.000 1.049 228 K CA 1.793 58.161 56.287 0.135 0.000 0.931 228 K CB -0.331 32.225 32.500 0.093 0.000 0.714 228 K HN 0.510 nan 8.250 nan 0.000 0.440 229 D N -0.241 120.162 120.400 0.004 0.000 2.183 229 D HA -0.151 4.490 4.640 0.003 0.000 0.203 229 D C 1.834 178.111 176.300 -0.039 0.000 0.969 229 D CA 0.772 54.765 54.000 -0.011 0.000 0.842 229 D CB -0.183 40.609 40.800 -0.013 0.000 0.957 229 D HN 0.205 nan 8.370 nan 0.000 0.484 230 F N 1.532 121.323 119.950 -0.265 0.000 2.075 230 F HA -0.216 4.312 4.527 0.002 0.000 0.297 230 F C 1.993 177.614 175.800 -0.298 0.000 1.113 230 F CA 1.347 59.138 58.000 -0.347 0.000 1.218 230 F CB -0.299 38.365 39.000 -0.559 0.000 0.984 230 F HN -0.238 nan 8.300 nan 0.000 0.472 231 F N 0.687 120.674 119.950 0.061 0.000 2.202 231 F HA -0.199 4.330 4.527 0.003 0.000 0.301 231 F C 2.580 178.297 175.800 -0.139 0.000 1.082 231 F CA 1.519 59.471 58.000 -0.081 0.000 1.313 231 F CB -1.451 37.505 39.000 -0.072 0.000 1.024 231 F HN 0.094 nan 8.300 nan 0.000 0.495 232 Q N 0.174 120.003 119.800 0.048 0.000 2.167 232 Q HA -0.134 4.208 4.340 0.003 0.000 0.202 232 Q C 1.929 177.880 176.000 -0.081 0.000 0.970 232 Q CA 1.233 57.029 55.803 -0.012 0.000 0.855 232 Q CB -0.040 28.694 28.738 -0.007 0.000 0.911 232 Q HN 0.318 nan 8.270 nan 0.000 0.438 233 K N -0.660 119.648 120.400 -0.154 0.000 2.366 233 K HA 0.048 4.370 4.320 0.003 0.000 0.198 233 K C 0.278 176.748 176.600 -0.217 0.000 1.044 233 K CA 0.150 56.321 56.287 -0.195 0.000 0.973 233 K CB 0.181 32.526 32.500 -0.257 0.000 0.767 233 K HN 0.260 nan 8.250 nan 0.000 0.475 234 M N 1.357 120.823 119.600 -0.223 0.000 2.226 234 M HA 0.067 4.548 4.480 0.003 0.000 0.324 234 M C 0.025 176.243 176.300 -0.136 0.000 1.112 234 M CA 0.228 55.415 55.300 -0.189 0.000 1.176 234 M CB 0.601 33.126 32.600 -0.125 0.000 1.430 234 M HN -0.155 nan 8.290 nan 0.000 0.462 235 K N 1.753 122.066 120.400 -0.145 0.000 2.401 235 K HA 0.008 4.330 4.320 0.003 0.000 0.278 235 K C 0.697 177.204 176.600 -0.155 0.000 1.018 235 K CA -0.075 56.122 56.287 -0.149 0.000 0.981 235 K CB 0.532 32.922 32.500 -0.185 0.000 0.933 235 K HN 0.596 nan 8.250 nan 0.000 0.477 236 E N 0.727 120.850 120.200 -0.128 0.000 2.339 236 E HA -0.231 4.120 4.350 0.003 0.000 0.201 236 E C 1.197 177.700 176.600 -0.162 0.000 1.015 236 E CA 1.287 57.619 56.400 -0.115 0.000 0.841 236 E CB 0.048 29.702 29.700 -0.078 0.000 0.754 236 E HN 0.518 nan 8.360 nan 0.000 0.508 237 T N -0.735 113.663 114.554 -0.262 0.000 3.023 237 T HA 0.298 4.650 4.350 0.003 0.000 0.253 237 T C 0.196 174.433 174.700 -0.772 0.000 1.038 237 T CA 0.183 61.975 62.100 -0.514 0.000 0.962 237 T CB 0.245 68.852 68.868 -0.436 0.000 1.018 237 T HN 0.162 nan 8.240 nan 0.000 0.521 238 A N 0.659 123.203 122.820 -0.461 0.000 2.279 238 A HA 0.706 5.027 4.320 0.003 0.000 0.303 238 A C -0.552 176.856 177.584 -0.293 0.000 1.108 238 A CA -0.386 51.388 52.037 -0.440 0.000 0.830 238 A CB 0.952 19.795 19.000 -0.260 0.000 1.106 238 A HN 0.246 nan 8.150 nan 0.000 0.493 239 V N 1.204 120.956 119.914 -0.270 0.000 2.495 239 V HA 0.462 4.583 4.120 0.003 0.000 0.298 239 V C -0.927 175.246 176.094 0.132 0.000 1.031 239 V CA -0.245 62.023 62.300 -0.054 0.000 0.871 239 V CB 1.286 33.081 31.823 -0.047 0.000 0.988 239 V HN 0.761 nan 8.190 nan 0.000 0.432 240 F N 6.242 126.216 119.950 0.039 0.000 2.467 240 F HA 0.731 5.260 4.527 0.002 0.000 0.336 240 F C -0.740 175.116 175.800 0.094 0.000 1.123 240 F CA -0.663 57.405 58.000 0.112 0.000 0.964 240 F CB 1.056 40.164 39.000 0.180 0.000 1.136 240 F HN 0.244 nan 8.300 nan 0.000 0.447 241 I N 5.470 125.682 120.570 -0.596 0.000 2.439 241 I HA 0.247 4.419 4.170 0.003 0.000 0.285 241 I C -1.098 174.622 176.117 -0.662 0.000 1.021 241 I CA -0.676 60.358 61.300 -0.444 0.000 1.091 241 I CB 1.404 39.295 38.000 -0.182 0.000 1.242 241 I HN 0.573 nan 8.210 nan 0.000 0.439 242 N N 6.526 124.918 118.700 -0.513 0.000 2.417 242 N HA 0.509 5.251 4.740 0.003 0.000 0.274 242 N C 0.113 175.510 175.510 -0.187 0.000 0.987 242 N CA -0.518 52.331 53.050 -0.334 0.000 0.912 242 N CB 1.338 39.725 38.487 -0.166 0.000 1.177 242 N HN 0.628 nan 8.380 nan 0.000 0.490 243 I N 0.405 120.882 120.570 -0.155 0.000 4.147 243 I HA 0.353 4.524 4.170 0.003 0.000 0.329 243 I C 0.908 176.955 176.117 -0.116 0.000 1.424 243 I CA -0.336 60.886 61.300 -0.130 0.000 1.127 243 I CB 0.258 38.198 38.000 -0.101 0.000 1.128 243 I HN 0.333 nan 8.210 nan 0.000 0.417 244 S N 1.430 117.073 115.700 -0.095 0.000 2.306 244 S HA 0.398 4.869 4.470 0.003 0.000 0.173 244 S C 0.894 175.452 174.600 -0.069 0.000 1.105 244 S CA -0.023 58.143 58.200 -0.057 0.000 1.383 244 S CB -0.109 63.072 63.200 -0.033 0.000 0.808 244 S HN 0.268 nan 8.310 nan 0.000 0.424 245 R N -0.023 120.449 120.500 -0.047 0.000 2.795 245 R HA 0.528 4.870 4.340 0.003 0.000 0.275 245 R C 1.319 177.597 176.300 -0.037 0.000 0.981 245 R CA -0.119 55.955 56.100 -0.043 0.000 0.917 245 R CB 1.073 31.374 30.300 0.002 0.000 1.202 245 R HN 0.581 nan 8.270 nan 0.000 0.469 246 G N 0.578 109.355 108.800 -0.039 0.000 2.422 246 G HA2 -0.239 3.722 3.960 0.003 0.000 0.218 246 G HA3 -0.239 3.722 3.960 0.003 0.000 0.218 246 G C 0.502 175.403 174.900 0.002 0.000 1.146 246 G CA 0.656 45.743 45.100 -0.022 0.000 0.769 246 G HN 0.492 nan 8.290 nan 0.000 0.547 247 D N -0.009 120.391 120.400 -0.000 0.000 2.378 247 D HA -0.008 4.634 4.640 0.003 0.000 0.222 247 D C 2.497 178.798 176.300 0.001 0.000 0.980 247 D CA 0.087 54.089 54.000 0.003 0.000 0.907 247 D CB 0.175 40.975 40.800 0.001 0.000 0.899 247 D HN 0.248 nan 8.370 nan 0.000 0.527 248 V N -0.084 119.831 119.914 0.001 0.000 2.548 248 V HA -0.071 4.050 4.120 0.003 0.000 0.249 248 V C 1.120 177.207 176.094 -0.011 0.000 1.055 248 V CA 0.659 62.950 62.300 -0.014 0.000 1.065 248 V CB 0.006 31.823 31.823 -0.010 0.000 0.681 248 V HN -0.035 nan 8.190 nan 0.000 0.462 249 V N 1.416 121.359 119.914 0.048 0.000 2.481 249 V HA 0.287 4.409 4.120 0.003 0.000 0.286 249 V C 0.161 176.310 176.094 0.090 0.000 1.042 249 V CA -0.641 61.721 62.300 0.104 0.000 0.928 249 V CB 1.540 33.501 31.823 0.229 0.000 0.986 249 V HN 0.424 nan 8.190 nan 0.000 0.462 250 N N 3.530 122.298 118.700 0.113 0.000 2.469 250 N HA 0.164 4.906 4.740 0.003 0.000 0.239 250 N C 0.861 176.485 175.510 0.190 0.000 1.053 250 N CA -0.082 53.042 53.050 0.124 0.000 0.937 250 N CB 1.336 39.880 38.487 0.095 0.000 1.163 250 N HN 0.697 nan 8.380 nan 0.000 0.509 251 Q N 1.570 121.461 119.800 0.150 0.000 2.170 251 Q HA -0.143 4.199 4.340 0.003 0.000 0.203 251 Q C 0.400 176.502 176.000 0.170 0.000 0.976 251 Q CA 1.352 57.256 55.803 0.169 0.000 0.858 251 Q CB 0.265 29.113 28.738 0.183 0.000 0.907 251 Q HN 0.587 nan 8.270 nan 0.000 0.433 252 D N 0.904 121.382 120.400 0.131 0.000 2.097 252 D HA -0.151 4.491 4.640 0.003 0.000 0.195 252 D C 1.344 177.724 176.300 0.134 0.000 0.989 252 D CA 1.140 55.200 54.000 0.099 0.000 0.827 252 D CB -0.261 40.574 40.800 0.059 0.000 0.966 252 D HN 0.186 nan 8.370 nan 0.000 0.456 253 D N -0.032 120.460 120.400 0.154 0.000 2.144 253 D HA -0.090 4.552 4.640 0.003 0.000 0.200 253 D C 2.144 178.475 176.300 0.051 0.000 0.978 253 D CA 0.213 54.328 54.000 0.191 0.000 0.833 253 D CB -0.216 40.774 40.800 0.316 0.000 0.961 253 D HN 0.111 nan 8.370 nan 0.000 0.470 254 L N 0.001 121.180 121.223 -0.074 0.000 2.027 254 L HA -0.152 4.190 4.340 0.003 0.000 0.206 254 L C 2.266 178.985 176.870 -0.252 0.000 1.074 254 L CA 1.449 55.978 54.840 -0.517 0.000 0.745 254 L CB -0.873 40.991 42.059 -0.325 0.000 0.898 254 L HN 0.036 nan 8.230 nan 0.000 0.433 255 Y N -0.319 119.901 120.300 -0.134 0.000 2.128 255 Y HA -0.319 4.233 4.550 0.003 0.000 0.284 255 Y C 2.555 178.394 175.900 -0.101 0.000 1.154 255 Y CA 2.073 60.119 58.100 -0.090 0.000 1.149 255 Y CB -0.139 38.293 38.460 -0.047 0.000 0.976 255 Y HN 0.283 nan 8.280 nan 0.000 0.505 256 Q N 0.354 120.180 119.800 0.043 0.000 2.061 256 Q HA -0.198 4.143 4.340 0.003 0.000 0.204 256 Q C 2.597 178.503 176.000 -0.157 0.000 0.984 256 Q CA 1.593 57.379 55.803 -0.029 0.000 0.846 256 Q CB -0.985 27.791 28.738 0.064 0.000 0.902 256 Q HN 0.652 nan 8.270 nan 0.000 0.421 257 A N 0.793 123.498 122.820 -0.191 0.000 1.877 257 A HA -0.150 4.172 4.320 0.003 0.000 0.216 257 A C 2.310 179.742 177.584 -0.254 0.000 1.186 257 A CA 1.256 53.159 52.037 -0.224 0.000 0.620 257 A CB -0.781 18.003 19.000 -0.359 0.000 0.822 257 A HN 0.310 nan 8.150 nan 0.000 0.443 258 L N -0.811 120.222 121.223 -0.318 0.000 2.017 258 L HA -0.177 4.164 4.340 0.003 0.000 0.208 258 L C 3.084 179.783 176.870 -0.285 0.000 1.073 258 L CA 1.136 55.810 54.840 -0.276 0.000 0.745 258 L CB -0.531 41.370 42.059 -0.264 0.000 0.894 258 L HN 0.423 nan 8.230 nan 0.000 0.432 259 A N -0.105 122.463 122.820 -0.421 0.000 1.972 259 A HA -0.184 4.138 4.320 0.003 0.000 0.219 259 A C 2.450 179.905 177.584 -0.216 0.000 1.169 259 A CA 1.883 53.681 52.037 -0.397 0.000 0.635 259 A CB -0.568 18.052 19.000 -0.634 0.000 0.810 259 A HN 0.522 nan 8.150 nan 0.000 0.446 260 S N -1.990 113.603 115.700 -0.179 0.000 2.528 260 S HA 0.361 4.833 4.470 0.003 0.000 0.219 260 S C 1.387 175.932 174.600 -0.092 0.000 0.985 260 S CA 1.015 59.150 58.200 -0.108 0.000 0.914 260 S CB -0.344 62.806 63.200 -0.083 0.000 0.776 260 S HN 1.930 nan 8.310 nan 0.000 0.526 261 G N 1.597 110.332 108.800 -0.109 0.000 2.160 261 G HA2 -0.280 3.681 3.960 0.003 0.000 0.244 261 G HA3 -0.280 3.681 3.960 0.003 0.000 0.244 261 G C 0.573 175.425 174.900 -0.080 0.000 1.022 261 G CA 0.496 45.545 45.100 -0.085 0.000 0.741 261 G HN 0.521 nan 8.290 nan 0.000 0.508 262 K N -0.663 119.682 120.400 -0.092 0.000 2.217 262 K HA 0.222 4.544 4.320 0.003 0.000 0.202 262 K C 1.452 177.999 176.600 -0.088 0.000 1.051 262 K CA 1.473 57.714 56.287 -0.077 0.000 0.952 262 K CB -0.002 32.459 32.500 -0.065 0.000 0.736 262 K HN 0.868 nan 8.250 nan 0.000 0.453 263 I N -6.295 114.207 120.570 -0.113 0.000 2.994 263 I HA 0.395 4.567 4.170 0.003 0.000 0.306 263 I C 0.379 176.432 176.117 -0.107 0.000 1.195 263 I CA -0.874 60.357 61.300 -0.115 0.000 1.001 263 I CB 1.970 39.906 38.000 -0.107 0.000 1.244 263 I HN -0.286 nan 8.210 nan 0.000 0.437 264 A N 3.047 125.803 122.820 -0.106 0.000 1.872 264 A HA 0.685 5.006 4.320 0.003 0.000 0.214 264 A C 1.116 178.690 177.584 -0.016 0.000 1.187 264 A CA 1.492 53.505 52.037 -0.041 0.000 0.614 264 A CB -0.434 18.534 19.000 -0.054 0.000 0.826 264 A HN 1.480 nan 8.150 nan 0.000 0.442 265 A N -3.218 119.589 122.820 -0.021 0.000 2.566 265 A HA 0.741 5.062 4.320 0.003 0.000 0.290 265 A C -0.820 176.790 177.584 0.045 0.000 1.071 265 A CA 0.055 52.096 52.037 0.007 0.000 0.658 265 A CB 0.050 19.073 19.000 0.039 0.000 1.285 265 A HN 1.970 nan 8.150 nan 0.000 0.427 266 A N -1.387 121.466 122.820 0.054 0.000 2.599 266 A HA 0.869 5.190 4.320 0.003 0.000 0.294 266 A C 0.316 177.935 177.584 0.057 0.000 1.055 266 A CA 0.309 52.407 52.037 0.103 0.000 0.683 266 A CB 0.547 19.679 19.000 0.220 0.000 1.278 266 A HN 2.777 nan 8.150 nan 0.000 0.412 267 G N -0.710 108.111 108.800 0.035 0.000 2.370 267 G HA2 0.096 4.057 3.960 0.003 0.000 0.174 267 G HA3 0.096 4.057 3.960 0.003 0.000 0.174 267 G C -0.344 174.535 174.900 -0.034 0.000 1.002 267 G CA 0.032 45.138 45.100 0.011 0.000 0.730 267 G HN 1.164 nan 8.290 nan 0.000 0.497 268 L N 0.880 122.094 121.223 -0.014 0.000 2.333 268 L HA 0.639 4.980 4.340 0.003 0.000 0.280 268 L C 0.397 177.235 176.870 -0.054 0.000 1.004 268 L CA -0.707 54.114 54.840 -0.031 0.000 0.820 268 L CB 1.867 43.928 42.059 0.005 0.000 1.247 268 L HN 0.080 nan 8.230 nan 0.000 0.416 269 D N 1.618 121.963 120.400 -0.090 0.000 2.407 269 D HA 0.140 4.782 4.640 0.003 0.000 0.208 269 D C -0.261 175.930 176.300 -0.182 0.000 1.083 269 D CA 0.274 54.212 54.000 -0.104 0.000 0.844 269 D CB 0.863 41.602 40.800 -0.102 0.000 0.967 269 D HN 0.262 nan 8.370 nan 0.000 0.506 270 V N -1.512 118.289 119.914 -0.188 0.000 2.888 270 V HA 0.829 4.951 4.120 0.003 0.000 0.309 270 V C -0.324 175.702 176.094 -0.114 0.000 1.114 270 V CA -0.349 61.807 62.300 -0.240 0.000 0.940 270 V CB 1.274 32.885 31.823 -0.353 0.000 1.021 270 V HN 0.088 nan 8.190 nan 0.000 0.426 271 T N 0.250 114.752 114.554 -0.088 0.000 2.804 271 T HA 0.787 5.139 4.350 0.003 0.000 0.290 271 T C -0.462 174.204 174.700 -0.058 0.000 1.099 271 T CA -0.525 61.531 62.100 -0.073 0.000 1.011 271 T CB 2.000 70.803 68.868 -0.108 0.000 1.291 271 T HN 1.164 nan 8.240 nan 0.000 0.523 272 S N 2.679 118.339 115.700 -0.066 0.000 2.659 272 S HA 0.619 5.090 4.470 0.003 0.000 0.312 272 S C -2.537 172.028 174.600 -0.058 0.000 1.114 272 S CA -0.969 57.204 58.200 -0.044 0.000 1.063 272 S CB 1.169 64.359 63.200 -0.016 0.000 0.996 272 S HN 0.825 nan 8.310 nan 0.000 0.478 273 P HA 0.336 nan 4.420 nan 0.000 0.277 273 P C -0.822 176.457 177.300 -0.036 0.000 1.276 273 P CA -0.488 62.593 63.100 -0.032 0.000 0.788 273 P CB 0.748 32.436 31.700 -0.020 0.000 1.114 274 E N 0.296 120.488 120.200 -0.014 0.000 2.176 274 E HA 0.351 4.703 4.350 0.003 0.000 0.267 274 E C -1.820 174.782 176.600 0.003 0.000 0.893 274 E CA -1.785 54.616 56.400 0.002 0.000 0.761 274 E CB 0.720 30.445 29.700 0.042 0.000 1.133 274 E HN 0.427 nan 8.360 nan 0.000 0.409 275 P HA 0.079 nan 4.420 nan 0.000 0.271 275 P C -0.355 176.935 177.300 -0.017 0.000 1.218 275 P CA -0.335 62.765 63.100 0.001 0.000 0.780 275 P CB 0.873 32.578 31.700 0.008 0.000 0.901 276 L N 3.835 125.035 121.223 -0.039 0.000 2.456 276 L HA 0.154 4.496 4.340 0.003 0.000 0.272 276 L C -1.651 175.209 176.870 -0.016 0.000 1.189 276 L CA -1.540 53.255 54.840 -0.076 0.000 0.846 276 L CB 0.571 42.541 42.059 -0.148 0.000 1.111 276 L HN 0.354 nan 8.230 nan 0.000 0.475 277 P HA 0.041 nan 4.420 nan 0.000 0.271 277 P C 0.577 177.917 177.300 0.067 0.000 1.216 277 P CA -0.311 62.819 63.100 0.049 0.000 0.771 277 P CB 0.661 32.405 31.700 0.074 0.000 0.864 278 T N -0.575 114.007 114.554 0.046 0.000 2.778 278 T HA -0.210 4.142 4.350 0.003 0.000 0.269 278 T C 1.168 175.900 174.700 0.053 0.000 1.050 278 T CA 1.445 63.572 62.100 0.044 0.000 1.137 278 T CB -0.929 67.957 68.868 0.030 0.000 0.860 278 T HN 0.503 nan 8.240 nan 0.000 0.468 279 N N 0.441 119.170 118.700 0.049 0.000 2.383 279 N HA -0.030 4.712 4.740 0.003 0.000 0.192 279 N C 0.205 175.730 175.510 0.026 0.000 1.141 279 N CA -0.135 52.932 53.050 0.028 0.000 0.851 279 N CB -0.912 37.578 38.487 0.006 0.000 0.976 279 N HN 0.584 nan 8.380 nan 0.000 0.465 280 H N 2.282 121.341 119.070 -0.019 0.000 2.964 280 H HA 0.087 4.645 4.556 0.003 0.000 0.328 280 H C -1.247 174.059 175.328 -0.036 0.000 1.030 280 H CA -0.748 55.281 56.048 -0.031 0.000 1.445 280 H CB 1.069 30.822 29.762 -0.014 0.000 1.449 280 H HN -0.088 nan 8.280 nan 0.000 0.581 281 P HA -0.259 nan 4.420 nan 0.000 0.218 281 P C 1.624 178.984 177.300 0.101 0.000 1.154 281 P CA 1.392 64.336 63.100 -0.260 0.000 0.872 281 P CB 0.133 31.377 31.700 -0.761 0.000 0.790 282 L N -1.738 119.646 121.223 0.267 0.000 2.129 282 L HA -0.196 4.146 4.340 0.003 0.000 0.212 282 L C 2.273 179.265 176.870 0.203 0.000 1.087 282 L CA 1.284 56.320 54.840 0.326 0.000 0.757 282 L CB -0.829 41.434 42.059 0.341 0.000 0.896 282 L HN 0.009 nan 8.230 nan 0.000 0.434 283 L N -0.689 120.640 121.223 0.176 0.000 2.552 283 L HA -0.074 4.268 4.340 0.003 0.000 0.227 283 L C 2.338 179.258 176.870 0.083 0.000 1.146 283 L CA 0.955 55.858 54.840 0.105 0.000 0.858 283 L CB -0.535 41.579 42.059 0.092 0.000 0.969 283 L HN 0.409 nan 8.230 nan 0.000 0.451 284 T N -3.333 111.284 114.554 0.104 0.000 3.081 284 T HA 0.149 4.500 4.350 0.003 0.000 0.255 284 T C 0.744 175.490 174.700 0.076 0.000 1.113 284 T CA -0.070 62.081 62.100 0.085 0.000 1.082 284 T CB -0.074 68.854 68.868 0.101 0.000 0.939 284 T HN 0.045 nan 8.240 nan 0.000 0.506 285 L N 1.895 123.167 121.223 0.081 0.000 2.290 285 L HA 0.378 4.719 4.340 0.003 0.000 0.284 285 L C 1.529 178.399 176.870 -0.001 0.000 1.078 285 L CA -0.635 54.219 54.840 0.023 0.000 0.815 285 L CB 1.148 43.205 42.059 -0.005 0.000 1.162 285 L HN 0.037 nan 8.230 nan 0.000 0.435 286 K N 1.925 122.312 120.400 -0.022 0.000 2.147 286 K HA -0.133 4.189 4.320 0.003 0.000 0.205 286 K C 1.060 177.635 176.600 -0.041 0.000 1.049 286 K CA 1.293 57.559 56.287 -0.035 0.000 0.936 286 K CB 0.018 32.488 32.500 -0.050 0.000 0.722 286 K HN 0.679 nan 8.250 nan 0.000 0.446 287 N N -0.207 118.466 118.700 -0.045 0.000 2.313 287 N HA -0.033 4.709 4.740 0.003 0.000 0.207 287 N C -0.550 174.945 175.510 -0.024 0.000 1.141 287 N CA -0.185 52.841 53.050 -0.039 0.000 0.830 287 N CB -0.362 38.098 38.487 -0.046 0.000 1.008 287 N HN -0.047 nan 8.380 nan 0.000 0.481 288 C N 0.993 120.285 119.300 -0.013 0.000 2.322 288 C HA 0.587 5.049 4.460 0.003 0.000 0.324 288 C C -0.472 174.525 174.990 0.012 0.000 1.249 288 C CA -0.592 58.430 59.018 0.008 0.000 1.453 288 C CB -0.072 27.682 27.740 0.023 0.000 2.145 288 C HN 0.177 nan 8.230 nan 0.000 0.466 289 V N 7.946 127.867 119.914 0.012 0.000 2.407 289 V HA 0.511 4.633 4.120 0.003 0.000 0.278 289 V C 0.018 176.115 176.094 0.005 0.000 1.037 289 V CA -0.077 62.225 62.300 0.004 0.000 0.900 289 V CB 1.331 33.152 31.823 -0.004 0.000 0.983 289 V HN 0.741 nan 8.190 nan 0.000 0.459 290 I N 6.119 126.691 120.570 0.003 0.000 2.466 290 I HA 0.481 4.653 4.170 0.003 0.000 0.289 290 I C -0.687 175.426 176.117 -0.007 0.000 1.026 290 I CA -0.360 60.938 61.300 -0.004 0.000 1.078 290 I CB 1.855 39.853 38.000 -0.002 0.000 1.249 290 I HN 0.323 nan 8.210 nan 0.000 0.429 291 L N 7.118 128.333 121.223 -0.013 0.000 2.334 291 L HA 0.531 4.873 4.340 0.003 0.000 0.273 291 L C -2.109 174.765 176.870 0.005 0.000 1.013 291 L CA -1.683 53.154 54.840 -0.005 0.000 0.816 291 L CB 2.062 44.114 42.059 -0.010 0.000 1.278 291 L HN 0.355 nan 8.230 nan 0.000 0.431 292 P HA 0.034 nan 4.420 nan 0.000 0.218 292 P C -0.059 177.310 177.300 0.116 0.000 1.793 292 P CA 0.042 63.171 63.100 0.047 0.000 0.941 292 P CB -0.489 31.229 31.700 0.030 0.000 1.919 293 H N 1.094 120.148 119.070 -0.027 0.000 2.750 293 H HA -0.129 4.429 4.556 0.003 0.000 0.327 293 H C 0.603 175.913 175.328 -0.030 0.000 1.199 293 H CA -0.147 55.884 56.048 -0.028 0.000 1.149 293 H CB -0.921 28.824 29.762 -0.029 0.000 1.543 293 H HN 0.412 nan 8.280 nan 0.000 0.427 294 I N -2.484 118.156 120.570 0.118 0.000 3.928 294 I HA 0.305 4.476 4.170 0.003 0.000 0.335 294 I C 2.069 178.210 176.117 0.041 0.000 1.325 294 I CA 0.255 61.584 61.300 0.048 0.000 1.107 294 I CB 0.182 38.186 38.000 0.007 0.000 1.014 294 I HN 0.370 nan 8.210 nan 0.000 0.400 295 G N 2.782 111.629 108.800 0.078 0.000 2.783 295 G HA2 -0.451 3.511 3.960 0.003 0.000 0.225 295 G HA3 -0.451 3.511 3.960 0.003 0.000 0.225 295 G C 1.526 176.438 174.900 0.018 0.000 1.191 295 G CA 1.831 46.958 45.100 0.045 0.000 0.774 295 G HN 0.653 nan 8.290 nan 0.000 0.632 296 S N -0.066 115.646 115.700 0.019 0.000 2.634 296 S HA 0.613 5.084 4.470 0.003 0.000 0.221 296 S C 1.044 175.630 174.600 -0.024 0.000 0.952 296 S CA 0.568 58.766 58.200 -0.004 0.000 0.930 296 S CB 0.467 63.665 63.200 -0.003 0.000 0.780 296 S HN 0.858 nan 8.310 nan 0.000 0.498 297 A N 2.606 125.404 122.820 -0.036 0.000 2.797 297 A HA 0.531 4.853 4.320 0.003 0.000 0.296 297 A C 0.663 178.191 177.584 -0.094 0.000 1.580 297 A CA -0.303 51.689 52.037 -0.075 0.000 1.277 297 A CB -0.867 18.083 19.000 -0.084 0.000 1.101 297 A HN 0.572 nan 8.150 nan 0.000 0.562 298 T N -1.985 112.520 114.554 -0.082 0.000 2.916 298 T HA 0.481 4.833 4.350 0.003 0.000 0.292 298 T C 0.622 175.278 174.700 -0.073 0.000 1.064 298 T CA -0.422 61.628 62.100 -0.085 0.000 1.011 298 T CB 0.976 69.830 68.868 -0.023 0.000 1.152 298 T HN 0.500 nan 8.240 nan 0.000 0.510 299 H N -0.629 118.438 119.070 -0.004 0.000 2.428 299 H HA 0.125 4.683 4.556 0.003 0.000 0.296 299 H C 2.534 177.858 175.328 -0.007 0.000 1.062 299 H CA 1.124 57.168 56.048 -0.006 0.000 1.350 299 H CB 0.278 30.037 29.762 -0.005 0.000 1.403 299 H HN 0.518 nan 8.280 nan 0.000 0.533 300 R N 0.074 120.639 120.500 0.108 0.000 2.066 300 R HA -0.110 4.231 4.340 0.003 0.000 0.232 300 R C 1.899 178.221 176.300 0.037 0.000 1.131 300 R CA 1.830 57.965 56.100 0.058 0.000 0.955 300 R CB -0.110 30.212 30.300 0.038 0.000 0.851 300 R HN 0.209 nan 8.270 nan 0.000 0.432 301 T N 1.180 115.749 114.554 0.025 0.000 2.652 301 T HA -0.135 4.217 4.350 0.003 0.000 0.267 301 T C 1.839 176.548 174.700 0.014 0.000 1.039 301 T CA 1.239 63.345 62.100 0.011 0.000 1.153 301 T CB -0.184 68.683 68.868 -0.001 0.000 0.863 301 T HN 0.224 nan 8.240 nan 0.000 0.428 302 R N 1.312 121.827 120.500 0.024 0.000 2.096 302 R HA 0.020 4.362 4.340 0.003 0.000 0.235 302 R C 2.317 178.638 176.300 0.035 0.000 1.127 302 R CA 0.825 56.942 56.100 0.028 0.000 0.968 302 R CB -0.867 29.460 30.300 0.045 0.000 0.861 302 R HN 0.420 nan 8.270 nan 0.000 0.440 303 N N 0.131 118.860 118.700 0.048 0.000 2.120 303 N HA -0.103 4.638 4.740 0.003 0.000 0.188 303 N C 1.536 177.054 175.510 0.013 0.000 1.024 303 N CA 1.712 54.779 53.050 0.028 0.000 0.852 303 N CB -0.189 38.314 38.487 0.026 0.000 1.003 303 N HN 0.196 nan 8.380 nan 0.000 0.424 304 T N 1.289 115.850 114.554 0.010 0.000 2.821 304 T HA -0.023 4.328 4.350 0.003 0.000 0.267 304 T C 2.119 176.815 174.700 -0.005 0.000 1.046 304 T CA 0.912 63.011 62.100 -0.000 0.000 1.139 304 T CB -0.022 68.844 68.868 -0.003 0.000 0.871 304 T HN 0.199 nan 8.240 nan 0.000 0.454 305 M N 0.923 120.521 119.600 -0.004 0.000 2.086 305 M HA -0.090 4.391 4.480 0.003 0.000 0.261 305 M C 2.733 179.033 176.300 -0.000 0.000 1.067 305 M CA 1.190 56.486 55.300 -0.007 0.000 1.116 305 M CB -0.450 32.146 32.600 -0.006 0.000 1.348 305 M HN 0.179 nan 8.290 nan 0.000 0.407 306 S N 0.625 116.328 115.700 0.005 0.000 2.365 306 S HA -0.185 4.287 4.470 0.003 0.000 0.225 306 S C 1.768 176.370 174.600 0.003 0.000 1.039 306 S CA 1.575 59.778 58.200 0.006 0.000 1.033 306 S CB -0.311 62.893 63.200 0.007 0.000 0.887 306 S HN 0.393 nan 8.310 nan 0.000 0.447 307 L N 1.101 122.325 121.223 0.001 0.000 2.156 307 L HA 0.183 4.525 4.340 0.003 0.000 0.208 307 L C 2.102 178.972 176.870 -0.001 0.000 1.095 307 L CA 1.411 56.250 54.840 -0.001 0.000 0.770 307 L CB -0.508 41.549 42.059 -0.003 0.000 0.914 307 L HN 0.388 nan 8.230 nan 0.000 0.439 308 L N -0.835 120.386 121.223 -0.004 0.000 2.027 308 L HA -0.153 4.189 4.340 0.003 0.000 0.206 308 L C 2.564 179.437 176.870 0.006 0.000 1.074 308 L CA 1.446 56.282 54.840 -0.007 0.000 0.745 308 L CB -0.565 41.480 42.059 -0.023 0.000 0.898 308 L HN 0.407 nan 8.230 nan 0.000 0.433 309 A N -0.082 122.746 122.820 0.012 0.000 1.892 309 A HA -0.265 4.057 4.320 0.003 0.000 0.218 309 A C 2.430 180.030 177.584 0.027 0.000 1.188 309 A CA 2.019 54.073 52.037 0.028 0.000 0.631 309 A CB -0.837 18.181 19.000 0.032 0.000 0.822 309 A HN 0.552 nan 8.150 nan 0.000 0.447 310 A N -0.025 122.805 122.820 0.017 0.000 1.877 310 A HA -0.203 4.119 4.320 0.003 0.000 0.216 310 A C 1.955 179.548 177.584 0.015 0.000 1.186 310 A CA 1.857 53.903 52.037 0.014 0.000 0.620 310 A CB -0.633 18.370 19.000 0.006 0.000 0.822 310 A HN 0.547 nan 8.150 nan 0.000 0.443 311 N N 0.512 119.219 118.700 0.012 0.000 2.188 311 N HA -0.116 4.626 4.740 0.003 0.000 0.184 311 N C 1.442 176.963 175.510 0.018 0.000 1.018 311 N CA 1.141 54.198 53.050 0.011 0.000 0.858 311 N CB -0.561 37.930 38.487 0.006 0.000 0.989 311 N HN 0.444 nan 8.380 nan 0.000 0.426 312 N N 1.314 120.028 118.700 0.024 0.000 2.036 312 N HA -0.144 4.597 4.740 0.003 0.000 0.195 312 N C 1.863 177.396 175.510 0.039 0.000 1.037 312 N CA 0.579 53.651 53.050 0.037 0.000 0.855 312 N CB -0.661 37.857 38.487 0.051 0.000 1.033 312 N HN 0.193 nan 8.380 nan 0.000 0.423 313 L N 1.122 122.368 121.223 0.039 0.000 1.970 313 L HA -0.139 4.202 4.340 0.003 0.000 0.212 313 L C 2.184 179.075 176.870 0.034 0.000 1.071 313 L CA 1.385 56.249 54.840 0.041 0.000 0.751 313 L CB -0.527 41.556 42.059 0.040 0.000 0.889 313 L HN 0.140 nan 8.230 nan 0.000 0.432 314 L N -0.832 120.406 121.223 0.025 0.000 2.079 314 L HA -0.228 4.113 4.340 0.003 0.000 0.210 314 L C 2.714 179.595 176.870 0.017 0.000 1.081 314 L CA 1.168 56.019 54.840 0.018 0.000 0.752 314 L CB -0.998 41.068 42.059 0.011 0.000 0.896 314 L HN 0.413 nan 8.230 nan 0.000 0.433 315 A N 0.471 123.303 122.820 0.019 0.000 1.883 315 A HA -0.152 4.169 4.320 0.003 0.000 0.217 315 A C 2.425 180.023 177.584 0.023 0.000 1.186 315 A CA 1.890 53.939 52.037 0.019 0.000 0.624 315 A CB -1.314 17.699 19.000 0.020 0.000 0.822 315 A HN 0.444 nan 8.150 nan 0.000 0.444 316 G N -0.755 108.063 108.800 0.030 0.000 2.422 316 G HA2 -0.051 3.911 3.960 0.003 0.000 0.218 316 G HA3 -0.051 3.911 3.960 0.003 0.000 0.218 316 G C 1.319 176.240 174.900 0.035 0.000 1.140 316 G CA 0.983 46.102 45.100 0.033 0.000 0.775 316 G HN 0.334 nan 8.290 nan 0.000 0.545 317 L N 0.238 121.481 121.223 0.035 0.000 2.141 317 L HA 0.111 4.452 4.340 0.003 0.000 0.209 317 L C 2.576 179.457 176.870 0.020 0.000 1.094 317 L CA 1.270 56.130 54.840 0.034 0.000 0.763 317 L CB -0.439 41.634 42.059 0.024 0.000 0.908 317 L HN 0.192 nan 8.230 nan 0.000 0.437 318 R N -1.186 119.323 120.500 0.015 0.000 2.427 318 R HA 0.300 4.641 4.340 0.003 0.000 0.262 318 R C 1.032 177.338 176.300 0.011 0.000 0.943 318 R CA 0.550 56.655 56.100 0.008 0.000 1.081 318 R CB 0.125 30.428 30.300 0.004 0.000 1.166 318 R HN 0.322 nan 8.270 nan 0.000 0.534 319 G N 1.823 110.633 108.800 0.016 0.000 2.198 319 G HA2 -0.311 3.651 3.960 0.003 0.000 0.260 319 G HA3 -0.311 3.651 3.960 0.003 0.000 0.260 319 G C -0.325 174.583 174.900 0.014 0.000 1.025 319 G CA 0.294 45.403 45.100 0.016 0.000 0.769 319 G HN 0.427 nan 8.290 nan 0.000 0.507 320 E N 0.706 120.914 120.200 0.014 0.000 2.222 320 E HA 0.513 4.864 4.350 0.003 0.000 0.267 320 E C -2.252 174.358 176.600 0.016 0.000 0.963 320 E CA -2.307 54.101 56.400 0.013 0.000 0.837 320 E CB 1.423 31.130 29.700 0.011 0.000 1.183 320 E HN 0.147 nan 8.360 nan 0.000 0.403 321 P HA -0.090 nan 4.420 nan 0.000 0.265 321 P C -0.776 176.536 177.300 0.020 0.000 1.187 321 P CA 0.696 63.807 63.100 0.018 0.000 0.766 321 P CB 0.492 32.200 31.700 0.014 0.000 0.820 322 M N 4.154 123.770 119.600 0.027 0.000 2.409 322 M HA 0.235 4.717 4.480 0.003 0.000 0.329 322 M C -1.083 175.234 176.300 0.027 0.000 1.180 322 M CA -1.959 53.359 55.300 0.031 0.000 1.053 322 M CB 0.971 33.598 32.600 0.045 0.000 1.586 322 M HN 0.206 nan 8.290 nan 0.000 0.461 323 P HA -0.083 nan 4.420 nan 0.000 0.215 323 P C -0.396 176.908 177.300 0.006 0.000 1.157 323 P CA 1.136 64.240 63.100 0.007 0.000 0.874 323 P CB 0.282 31.980 31.700 -0.003 0.000 0.790 324 S N -0.566 115.144 115.700 0.017 0.000 2.389 324 S HA 0.205 4.677 4.470 0.003 0.000 0.201 324 S C -0.571 174.123 174.600 0.156 0.000 1.422 324 S CA -0.678 57.538 58.200 0.027 0.000 1.216 324 S CB 0.652 63.775 63.200 -0.127 0.000 1.130 324 S HN 0.091 nan 8.310 nan 0.000 0.465 325 E N 2.397 122.694 120.200 0.163 0.000 2.301 325 E HA 0.413 4.765 4.350 0.003 0.000 0.275 325 E C -0.708 176.027 176.600 0.225 0.000 1.030 325 E CA -0.802 55.701 56.400 0.171 0.000 0.852 325 E CB 0.658 30.411 29.700 0.088 0.000 1.060 325 E HN 0.380 nan 8.360 nan 0.000 0.401 326 L N 4.366 125.647 121.223 0.097 0.000 2.278 326 L HA 0.298 4.639 4.340 0.003 0.000 0.287 326 L C -0.819 175.994 176.870 -0.095 0.000 1.072 326 L CA 0.119 54.855 54.840 -0.174 0.000 0.819 326 L CB 0.418 42.190 42.059 -0.478 0.000 1.176 326 L HN 0.445 nan 8.230 nan 0.000 0.435 327 K N 5.195 125.556 120.400 -0.065 0.000 2.248 327 K HA 0.483 4.805 4.320 0.003 0.000 0.281 327 K C -0.602 175.966 176.600 -0.054 0.000 1.054 327 K CA -0.254 56.011 56.287 -0.038 0.000 0.903 327 K CB 0.782 33.278 32.500 -0.007 0.000 1.077 327 K HN 0.588 nan 8.250 nan 0.000 0.474 328 L N 0.000 121.194 121.223 -0.048 0.000 2.949 328 L HA 0.000 4.342 4.340 0.003 0.000 0.249 328 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 328 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 328 L HN 0.000 nan 8.230 nan 0.000 0.502