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 1z6z_1_C DATA FIRST_RESID -5 DATA SEQUENCE LYFQGHMLGR AVCLLTGASR GFGRTLAPLL ASLLSPGSVL VLSARNDEAL DATA SEQUENCE RQLEAELGAE RSGLRVVRVP ADLGAEAGLQ QLLGALRELP RPKGLQRLLL DATA SEQUENCE INNAGSLGDV SKGFVDLSDS TQVNNYWALN LTSMLCLTSS VLKAFPDSPG DATA SEQUENCE LNRTVVNISS LCALQPFKGW ALYCAGKAAR DMLFQVLALE EPNVRVLNYA DATA SEQUENCE PGPLDTDMQQ LARETSVDPD MRKGLQELKA KGKLVDCKVS AQKLLSLLEK DATA SEQUENCE DEFKSGAHVD FYDK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -5 L C 0.000 176.985 176.870 0.192 0.000 1.165 -5 L CA 0.000 54.904 54.840 0.106 0.000 0.813 -5 L CB 0.000 42.102 42.059 0.072 0.000 0.961 -4 Y N 0.057 120.462 120.300 0.175 0.000 2.457 -4 Y HA 0.139 4.678 4.550 -0.019 0.000 0.292 -4 Y C 0.437 176.480 175.900 0.237 0.000 1.125 -4 Y CA 0.574 58.786 58.100 0.187 0.000 1.254 -4 Y CB 0.160 38.735 38.460 0.192 0.000 1.012 -4 Y HN -0.009 nan 8.280 nan 0.000 0.555 -3 F N 2.512 122.513 119.950 0.085 0.000 2.494 -3 F HA 0.218 4.742 4.527 -0.005 0.000 0.369 -3 F C 0.041 175.810 175.800 -0.051 0.000 1.098 -3 F CA -0.391 57.622 58.000 0.021 0.000 1.154 -3 F CB 0.011 39.040 39.000 0.048 0.000 1.103 -3 F HN 0.053 nan 8.300 nan 0.000 0.549 -2 Q N 1.602 121.405 119.800 0.005 0.000 2.348 -2 Q HA 0.783 5.114 4.340 -0.015 0.000 0.271 -2 Q C 0.145 176.111 176.000 -0.057 0.000 1.067 -2 Q CA -1.057 54.716 55.803 -0.050 0.000 0.839 -2 Q CB 2.598 31.250 28.738 -0.143 0.000 1.354 -2 Q HN 0.759 nan 8.270 nan 0.000 0.447 -1 G N -0.268 108.502 108.800 -0.051 0.000 2.714 -1 G HA2 0.424 4.375 3.960 -0.015 0.000 0.292 -1 G HA3 0.424 4.375 3.960 -0.015 0.000 0.292 -1 G C -1.380 173.460 174.900 -0.100 0.000 1.308 -1 G CA -0.693 44.382 45.100 -0.042 0.000 0.964 -1 G HN 0.552 nan 8.290 nan 0.000 0.484 0 H N 0.458 119.521 119.070 -0.011 0.000 2.928 0 H HA 0.187 4.735 4.556 -0.014 0.000 0.338 0 H C 0.820 176.141 175.328 -0.011 0.000 1.047 0 H CA 0.325 56.365 56.048 -0.013 0.000 1.435 0 H CB 0.557 30.313 29.762 -0.010 0.000 1.428 0 H HN 0.095 nan 8.280 nan 0.000 0.590 1 M N 3.503 123.147 119.600 0.074 0.000 2.250 1 M HA 0.039 4.510 4.480 -0.015 0.000 0.344 1 M C 1.146 177.471 176.300 0.041 0.000 1.150 1 M CA -0.031 55.289 55.300 0.033 0.000 1.147 1 M CB 0.893 33.497 32.600 0.006 0.000 1.498 1 M HN 0.673 nan 8.290 nan 0.000 0.461 2 L N 1.202 122.437 121.223 0.021 0.000 2.313 2 L HA 0.155 4.487 4.340 -0.015 0.000 0.214 2 L C 1.205 178.079 176.870 0.006 0.000 1.119 2 L CA 0.547 55.395 54.840 0.014 0.000 0.809 2 L CB -0.399 41.662 42.059 0.003 0.000 0.933 2 L HN 1.009 nan 8.230 nan 0.000 0.449 3 G N 0.119 108.921 108.800 0.003 0.000 2.483 3 G HA2 -0.204 3.747 3.960 -0.015 0.000 0.521 3 G HA3 -0.204 3.747 3.960 -0.015 0.000 0.521 3 G C -0.635 174.261 174.900 -0.007 0.000 1.278 3 G CA -0.716 44.383 45.100 -0.000 0.000 0.965 3 G HN 0.139 nan 8.290 nan 0.000 0.504 4 R N 0.318 120.814 120.500 -0.006 0.000 2.404 4 R HA 0.547 4.878 4.340 -0.015 0.000 0.315 4 R C 0.402 176.691 176.300 -0.018 0.000 1.032 4 R CA 0.781 56.876 56.100 -0.008 0.000 0.992 4 R CB -0.201 30.099 30.300 -0.001 0.000 0.959 4 R HN 1.575 nan 8.270 nan 0.000 0.428 5 A N 3.775 126.578 122.820 -0.028 0.000 2.498 5 A HA 0.525 4.836 4.320 -0.015 0.000 0.298 5 A C -1.286 176.252 177.584 -0.077 0.000 1.075 5 A CA -0.723 51.282 52.037 -0.054 0.000 0.714 5 A CB 2.054 21.024 19.000 -0.050 0.000 1.299 5 A HN 0.478 nan 8.150 nan 0.000 0.407 6 V N 0.864 120.689 119.914 -0.147 0.000 2.347 6 V HA 0.452 4.563 4.120 -0.015 0.000 0.280 6 V C -0.344 175.632 176.094 -0.197 0.000 1.021 6 V CA -0.412 61.765 62.300 -0.204 0.000 0.847 6 V CB 0.716 32.279 31.823 -0.432 0.000 0.990 6 V HN 0.984 nan 8.190 nan 0.000 0.444 7 C N 6.920 126.148 119.300 -0.120 0.000 2.455 7 C HA 0.831 5.282 4.460 -0.015 0.000 0.320 7 C C -0.722 174.231 174.990 -0.062 0.000 1.226 7 C CA -0.591 58.375 59.018 -0.087 0.000 1.569 7 C CB 0.744 28.448 27.740 -0.059 0.000 2.200 7 C HN 0.868 nan 8.230 nan 0.000 0.491 8 L N 5.437 126.633 121.223 -0.045 0.000 2.406 8 L HA 0.677 5.009 4.340 -0.015 0.000 0.272 8 L C -0.880 175.989 176.870 -0.003 0.000 0.980 8 L CA -0.274 54.555 54.840 -0.018 0.000 0.831 8 L CB 1.657 43.711 42.059 -0.008 0.000 1.253 8 L HN 0.613 nan 8.230 nan 0.000 0.406 9 L N 3.953 125.174 121.223 -0.003 0.000 2.372 9 L HA 0.674 5.005 4.340 -0.015 0.000 0.274 9 L C 0.073 176.947 176.870 0.007 0.000 0.988 9 L CA 0.076 54.916 54.840 0.001 0.000 0.833 9 L CB 1.967 44.014 42.059 -0.020 0.000 1.236 9 L HN 0.646 nan 8.230 nan 0.000 0.410 10 T N 0.941 115.506 114.554 0.019 0.000 2.902 10 T HA 0.624 4.965 4.350 -0.015 0.000 0.280 10 T C 0.794 175.506 174.700 0.020 0.000 0.992 10 T CA -0.133 61.978 62.100 0.018 0.000 1.015 10 T CB 1.347 70.228 68.868 0.021 0.000 1.044 10 T HN 1.656 nan 8.240 nan 0.000 0.520 11 G N 0.173 108.981 108.800 0.014 0.000 2.314 11 G HA2 -0.004 3.947 3.960 -0.015 0.000 0.292 11 G HA3 -0.004 3.947 3.960 -0.015 0.000 0.292 11 G C 0.715 175.622 174.900 0.011 0.000 1.059 11 G CA 0.061 45.171 45.100 0.017 0.000 0.982 11 G HN 1.452 nan 8.290 nan 0.000 0.505 12 A N -0.283 122.535 122.820 -0.003 0.000 2.178 12 A HA 0.415 4.726 4.320 -0.015 0.000 0.211 12 A C 2.482 180.054 177.584 -0.020 0.000 1.157 12 A CA 1.753 53.779 52.037 -0.019 0.000 0.780 12 A CB -0.287 18.700 19.000 -0.021 0.000 0.828 12 A HN 1.636 nan 8.150 nan 0.000 0.476 13 S N -0.457 115.236 115.700 -0.012 0.000 2.387 13 S HA 0.090 4.551 4.470 -0.015 0.000 0.226 13 S C 1.056 175.648 174.600 -0.013 0.000 1.026 13 S CA 0.330 58.523 58.200 -0.013 0.000 0.972 13 S CB -0.006 63.188 63.200 -0.010 0.000 0.814 13 S HN 0.540 nan 8.310 nan 0.000 0.477 14 R N -0.724 119.772 120.500 -0.006 0.000 2.817 14 R HA 0.571 4.902 4.340 -0.015 0.000 0.268 14 R C 0.841 177.148 176.300 0.012 0.000 1.027 14 R CA -0.361 55.737 56.100 -0.002 0.000 0.928 14 R CB 1.092 31.390 30.300 -0.002 0.000 1.228 14 R HN 0.324 nan 8.270 nan 0.000 0.469 15 G N 1.297 110.108 108.800 0.019 0.000 2.596 15 G HA2 -0.424 3.527 3.960 -0.015 0.000 0.295 15 G HA3 -0.424 3.527 3.960 -0.015 0.000 0.295 15 G C 0.458 175.410 174.900 0.087 0.000 1.240 15 G CA 0.921 46.053 45.100 0.054 0.000 0.985 15 G HN 0.561 nan 8.290 nan 0.000 0.555 16 F N 2.694 122.631 119.950 -0.023 0.000 2.095 16 F HA 0.041 4.562 4.527 -0.009 0.000 0.298 16 F C 2.786 178.580 175.800 -0.010 0.000 1.104 16 F CA 3.010 61.001 58.000 -0.017 0.000 1.232 16 F CB -0.831 38.164 39.000 -0.008 0.000 0.987 16 F HN 0.574 nan 8.300 nan 0.000 0.475 17 G N -0.534 108.253 108.800 -0.021 0.000 2.422 17 G HA2 -0.325 3.626 3.960 -0.015 0.000 0.218 17 G HA3 -0.325 3.626 3.960 -0.015 0.000 0.218 17 G C 1.707 176.528 174.900 -0.132 0.000 1.146 17 G CA 0.891 45.926 45.100 -0.108 0.000 0.769 17 G HN 0.295 nan 8.290 nan 0.000 0.547 18 R N 0.358 120.809 120.500 -0.083 0.000 2.092 18 R HA 0.010 4.341 4.340 -0.015 0.000 0.231 18 R C 2.507 178.745 176.300 -0.103 0.000 1.119 18 R CA 1.983 58.038 56.100 -0.073 0.000 0.970 18 R CB -1.017 29.259 30.300 -0.040 0.000 0.864 18 R HN 0.269 nan 8.270 nan 0.000 0.440 19 T N 0.851 115.322 114.554 -0.139 0.000 2.942 19 T HA -0.031 4.310 4.350 -0.015 0.000 0.265 19 T C 1.442 176.012 174.700 -0.217 0.000 1.062 19 T CA 1.022 63.032 62.100 -0.151 0.000 1.139 19 T CB -0.157 68.635 68.868 -0.126 0.000 0.883 19 T HN 0.125 nan 8.240 nan 0.000 0.468 20 L N 1.641 122.658 121.223 -0.342 0.000 2.044 20 L HA 0.238 4.569 4.340 -0.015 0.000 0.205 20 L C 2.616 179.368 176.870 -0.196 0.000 1.075 20 L CA 1.674 56.301 54.840 -0.355 0.000 0.747 20 L CB -1.184 40.547 42.059 -0.546 0.000 0.903 20 L HN 0.192 nan 8.230 nan 0.000 0.435 21 A N 0.545 123.272 122.820 -0.155 0.000 1.881 21 A HA -0.239 4.072 4.320 -0.015 0.000 0.219 21 A C 0.096 177.634 177.584 -0.078 0.000 1.215 21 A CA 2.679 54.657 52.037 -0.098 0.000 0.648 21 A CB -2.344 16.610 19.000 -0.076 0.000 0.832 21 A HN 0.473 nan 8.150 nan 0.000 0.455 22 P HA -0.079 nan 4.420 nan 0.000 0.217 22 P C 1.512 178.781 177.300 -0.052 0.000 1.150 22 P CA 0.857 63.923 63.100 -0.055 0.000 0.832 22 P CB -0.181 31.487 31.700 -0.053 0.000 0.787 23 L N -1.587 119.598 121.223 -0.065 0.000 2.046 23 L HA -0.169 4.163 4.340 -0.015 0.000 0.208 23 L C 2.391 179.233 176.870 -0.047 0.000 1.077 23 L CA 1.029 55.838 54.840 -0.052 0.000 0.747 23 L CB -1.013 41.007 42.059 -0.064 0.000 0.896 23 L HN 0.004 nan 8.230 nan 0.000 0.432 24 L N 0.251 121.436 121.223 -0.064 0.000 2.005 24 L HA -0.124 4.208 4.340 -0.015 0.000 0.207 24 L C 2.715 179.561 176.870 -0.039 0.000 1.072 24 L CA 2.035 56.843 54.840 -0.053 0.000 0.744 24 L CB -0.855 41.163 42.059 -0.068 0.000 0.895 24 L HN 0.146 nan 8.230 nan 0.000 0.433 25 A N -0.753 122.043 122.820 -0.040 0.000 1.927 25 A HA -0.294 4.017 4.320 -0.015 0.000 0.220 25 A C 2.386 179.955 177.584 -0.024 0.000 1.185 25 A CA 2.521 54.540 52.037 -0.031 0.000 0.639 25 A CB -1.292 17.689 19.000 -0.031 0.000 0.820 25 A HN 0.688 nan 8.150 nan 0.000 0.451 26 S N -0.874 114.812 115.700 -0.023 0.000 2.561 26 S HA 0.164 4.625 4.470 -0.015 0.000 0.225 26 S C 1.276 175.867 174.600 -0.014 0.000 0.977 26 S CA 0.902 59.092 58.200 -0.016 0.000 0.926 26 S CB -0.345 62.847 63.200 -0.012 0.000 0.769 26 S HN 0.451 nan 8.310 nan 0.000 0.533 27 L N 0.582 121.797 121.223 -0.014 0.000 2.640 27 L HA 0.421 4.752 4.340 -0.015 0.000 0.230 27 L C -0.138 176.727 176.870 -0.010 0.000 1.123 27 L CA -0.060 54.775 54.840 -0.008 0.000 0.900 27 L CB -0.013 42.046 42.059 -0.001 0.000 1.146 27 L HN 0.250 nan 8.230 nan 0.000 0.484 28 L N -0.227 120.987 121.223 -0.015 0.000 2.275 28 L HA 0.321 4.652 4.340 -0.015 0.000 0.288 28 L C 0.399 177.261 176.870 -0.014 0.000 1.046 28 L CA -0.243 54.587 54.840 -0.016 0.000 0.805 28 L CB 1.395 43.441 42.059 -0.021 0.000 1.193 28 L HN -0.006 nan 8.230 nan 0.000 0.426 29 S N 3.209 118.902 115.700 -0.012 0.000 2.603 29 S HA 0.258 4.719 4.470 -0.015 0.000 0.268 29 S C -2.263 172.331 174.600 -0.009 0.000 1.317 29 S CA -1.011 57.182 58.200 -0.011 0.000 1.012 29 S CB 0.412 63.607 63.200 -0.008 0.000 0.926 29 S HN 0.418 nan 8.310 nan 0.000 0.539 30 P HA 0.082 nan 4.420 nan 0.000 0.263 30 P C 0.881 178.179 177.300 -0.003 0.000 1.168 30 P CA 1.392 64.488 63.100 -0.006 0.000 0.759 30 P CB -0.047 31.650 31.700 -0.005 0.000 0.782 31 G N 1.326 110.125 108.800 -0.001 0.000 2.175 31 G HA2 -0.223 3.728 3.960 -0.015 0.000 0.244 31 G HA3 -0.223 3.728 3.960 -0.015 0.000 0.244 31 G C 0.460 175.362 174.900 0.003 0.000 0.982 31 G CA -0.022 45.080 45.100 0.003 0.000 0.641 31 G HN 0.584 nan 8.290 nan 0.000 0.527 32 S N -0.862 114.836 115.700 -0.004 0.000 2.600 32 S HA 0.577 5.038 4.470 -0.015 0.000 0.265 32 S C 0.395 174.990 174.600 -0.008 0.000 1.325 32 S CA 0.087 58.281 58.200 -0.010 0.000 1.002 32 S CB 1.959 65.149 63.200 -0.017 0.000 0.921 32 S HN 0.822 nan 8.310 nan 0.000 0.554 33 V N 2.768 122.673 119.914 -0.015 0.000 2.487 33 V HA 0.473 4.585 4.120 -0.015 0.000 0.298 33 V C -0.893 175.186 176.094 -0.024 0.000 1.028 33 V CA -0.706 61.588 62.300 -0.010 0.000 0.860 33 V CB 1.438 33.265 31.823 0.007 0.000 0.991 33 V HN 0.616 nan 8.190 nan 0.000 0.427 34 L N 6.532 127.744 121.223 -0.017 0.000 2.319 34 L HA 0.686 5.017 4.340 -0.015 0.000 0.281 34 L C -0.528 176.334 176.870 -0.013 0.000 1.005 34 L CA -0.114 54.713 54.840 -0.022 0.000 0.828 34 L CB 1.771 43.816 42.059 -0.023 0.000 1.227 34 L HN 0.453 nan 8.230 nan 0.000 0.415 35 V N 6.690 126.596 119.914 -0.012 0.000 2.370 35 V HA 0.451 4.562 4.120 -0.015 0.000 0.279 35 V C 0.016 176.107 176.094 -0.004 0.000 1.029 35 V CA -0.462 61.838 62.300 -0.001 0.000 0.870 35 V CB 1.296 33.124 31.823 0.010 0.000 0.984 35 V HN 0.587 nan 8.190 nan 0.000 0.451 36 L N 4.098 125.319 121.223 -0.004 0.000 2.322 36 L HA 0.687 5.018 4.340 -0.015 0.000 0.281 36 L C 0.047 176.916 176.870 -0.001 0.000 1.014 36 L CA -0.022 54.814 54.840 -0.007 0.000 0.815 36 L CB 1.964 44.016 42.059 -0.012 0.000 1.247 36 L HN 0.628 nan 8.230 nan 0.000 0.421 37 S N 1.557 117.257 115.700 0.000 0.000 2.548 37 S HA 0.974 5.435 4.470 -0.015 0.000 0.286 37 S C -0.940 173.661 174.600 0.001 0.000 1.098 37 S CA -0.069 58.133 58.200 0.003 0.000 0.930 37 S CB 1.964 65.170 63.200 0.009 0.000 1.070 37 S HN 0.836 nan 8.310 nan 0.000 0.480 38 A N 2.874 125.693 122.820 -0.000 0.000 2.415 38 A HA 0.527 4.838 4.320 -0.015 0.000 0.294 38 A C -0.015 177.567 177.584 -0.004 0.000 1.019 38 A CA -0.617 51.418 52.037 -0.003 0.000 0.603 38 A CB 0.283 19.280 19.000 -0.004 0.000 1.382 38 A HN 0.722 nan 8.150 nan 0.000 0.483 39 R N 0.022 120.518 120.500 -0.006 0.000 2.100 39 R HA 0.021 4.352 4.340 -0.015 0.000 0.220 39 R C 0.398 176.694 176.300 -0.006 0.000 1.091 39 R CA 0.816 56.912 56.100 -0.006 0.000 0.986 39 R CB 0.000 30.295 30.300 -0.009 0.000 0.888 39 R HN 0.604 nan 8.270 nan 0.000 0.444 40 N N 1.752 120.447 118.700 -0.007 0.000 2.421 40 N HA -0.075 4.657 4.740 -0.015 0.000 0.260 40 N C -0.068 175.438 175.510 -0.007 0.000 1.173 40 N CA 0.295 53.340 53.050 -0.008 0.000 0.960 40 N CB 0.973 39.455 38.487 -0.009 0.000 1.273 40 N HN 0.037 nan 8.380 nan 0.000 0.497 41 D N 2.508 122.904 120.400 -0.006 0.000 2.117 41 D HA -0.203 4.428 4.640 -0.015 0.000 0.197 41 D C 1.410 177.706 176.300 -0.006 0.000 0.987 41 D CA 1.263 55.260 54.000 -0.005 0.000 0.829 41 D CB 0.261 41.059 40.800 -0.004 0.000 0.961 41 D HN 0.712 nan 8.370 nan 0.000 0.460 42 E N 0.158 120.354 120.200 -0.007 0.000 2.070 42 E HA -0.192 4.149 4.350 -0.015 0.000 0.197 42 E C 1.861 178.455 176.600 -0.009 0.000 1.004 42 E CA 1.890 58.286 56.400 -0.008 0.000 0.805 42 E CB -0.561 29.134 29.700 -0.008 0.000 0.744 42 E HN 0.249 nan 8.360 nan 0.000 0.451 43 A N 0.324 123.138 122.820 -0.010 0.000 1.930 43 A HA -0.083 4.229 4.320 -0.015 0.000 0.217 43 A C 2.311 179.887 177.584 -0.013 0.000 1.175 43 A CA 1.364 53.394 52.037 -0.012 0.000 0.627 43 A CB -0.626 18.366 19.000 -0.012 0.000 0.815 43 A HN 0.358 nan 8.150 nan 0.000 0.443 44 L N -1.302 119.914 121.223 -0.011 0.000 2.093 44 L HA -0.148 4.183 4.340 -0.015 0.000 0.208 44 L C 2.839 179.703 176.870 -0.011 0.000 1.085 44 L CA 1.295 56.128 54.840 -0.011 0.000 0.755 44 L CB -0.445 41.609 42.059 -0.008 0.000 0.904 44 L HN 0.330 nan 8.230 nan 0.000 0.435 45 R N -0.413 120.082 120.500 -0.009 0.000 2.081 45 R HA -0.196 4.135 4.340 -0.015 0.000 0.235 45 R C 2.332 178.626 176.300 -0.011 0.000 1.131 45 R CA 1.329 57.424 56.100 -0.009 0.000 0.960 45 R CB -0.292 30.004 30.300 -0.007 0.000 0.856 45 R HN 0.385 nan 8.270 nan 0.000 0.436 46 Q N 0.562 120.355 119.800 -0.012 0.000 2.124 46 Q HA -0.180 4.151 4.340 -0.015 0.000 0.202 46 Q C 2.051 178.042 176.000 -0.016 0.000 0.977 46 Q CA 1.249 57.044 55.803 -0.013 0.000 0.850 46 Q CB 0.032 28.761 28.738 -0.014 0.000 0.901 46 Q HN 0.201 nan 8.270 nan 0.000 0.429 47 L N 0.957 122.169 121.223 -0.018 0.000 2.027 47 L HA -0.145 4.186 4.340 -0.015 0.000 0.206 47 L C 2.173 179.031 176.870 -0.020 0.000 1.074 47 L CA 2.145 56.972 54.840 -0.022 0.000 0.745 47 L CB -0.649 41.395 42.059 -0.024 0.000 0.898 47 L HN 0.254 nan 8.230 nan 0.000 0.433 48 E N -0.400 119.790 120.200 -0.016 0.000 2.097 48 E HA -0.282 4.059 4.350 -0.015 0.000 0.196 48 E C 2.043 178.635 176.600 -0.014 0.000 1.000 48 E CA 1.341 57.733 56.400 -0.014 0.000 0.804 48 E CB -0.199 29.495 29.700 -0.011 0.000 0.740 48 E HN 0.633 nan 8.360 nan 0.000 0.454 49 A N 1.007 123.819 122.820 -0.013 0.000 1.933 49 A HA -0.209 4.102 4.320 -0.015 0.000 0.218 49 A C 1.842 179.418 177.584 -0.014 0.000 1.175 49 A CA 1.611 53.640 52.037 -0.012 0.000 0.628 49 A CB -0.493 18.500 19.000 -0.011 0.000 0.814 49 A HN 0.339 nan 8.150 nan 0.000 0.444 50 E N -0.556 119.634 120.200 -0.017 0.000 2.472 50 E HA -0.029 4.312 4.350 -0.015 0.000 0.200 50 E C 1.398 177.986 176.600 -0.021 0.000 1.046 50 E CA 0.440 56.828 56.400 -0.020 0.000 0.871 50 E CB -0.127 29.559 29.700 -0.024 0.000 0.806 50 E HN 0.675 nan 8.360 nan 0.000 0.533 51 L N -1.396 119.816 121.223 -0.019 0.000 2.425 51 L HA 0.225 4.556 4.340 -0.015 0.000 0.215 51 L C 1.240 178.101 176.870 -0.014 0.000 1.065 51 L CA 0.203 55.032 54.840 -0.018 0.000 0.842 51 L CB 0.030 42.078 42.059 -0.019 0.000 1.033 51 L HN 0.120 nan 8.230 nan 0.000 0.474 52 G N 1.240 110.033 108.800 -0.012 0.000 2.367 52 G HA2 -0.278 3.673 3.960 -0.015 0.000 0.295 52 G HA3 -0.278 3.673 3.960 -0.015 0.000 0.295 52 G C 1.117 176.012 174.900 -0.008 0.000 1.019 52 G CA 0.500 45.594 45.100 -0.009 0.000 1.224 52 G HN 0.422 nan 8.290 nan 0.000 0.510 53 A N 0.568 123.383 122.820 -0.008 0.000 1.906 53 A HA -0.266 4.045 4.320 -0.015 0.000 0.222 53 A C 2.296 179.877 177.584 -0.005 0.000 1.282 53 A CA 2.629 54.662 52.037 -0.007 0.000 0.675 53 A CB -0.440 18.557 19.000 -0.005 0.000 0.838 53 A HN 1.448 nan 8.150 nan 0.000 0.469 54 E N -0.645 119.553 120.200 -0.004 0.000 2.106 54 E HA -0.179 4.162 4.350 -0.015 0.000 0.192 54 E C 2.143 178.741 176.600 -0.003 0.000 0.984 54 E CA 1.463 57.862 56.400 -0.002 0.000 0.806 54 E CB -0.441 29.258 29.700 -0.001 0.000 0.750 54 E HN 0.549 nan 8.360 nan 0.000 0.458 55 R N 1.285 121.783 120.500 -0.003 0.000 2.152 55 R HA -0.050 4.281 4.340 -0.015 0.000 0.232 55 R C 2.216 178.514 176.300 -0.004 0.000 1.117 55 R CA 1.775 57.873 56.100 -0.003 0.000 0.981 55 R CB -1.126 29.172 30.300 -0.003 0.000 0.870 55 R HN 0.486 nan 8.270 nan 0.000 0.451 56 S N -2.446 113.251 115.700 -0.005 0.000 2.754 56 S HA 0.424 4.885 4.470 -0.015 0.000 0.247 56 S C 1.228 175.823 174.600 -0.007 0.000 1.031 56 S CA 0.320 58.516 58.200 -0.007 0.000 1.014 56 S CB 0.041 63.235 63.200 -0.009 0.000 0.918 56 S HN 1.557 nan 8.310 nan 0.000 0.519 57 G N 1.754 110.551 108.800 -0.005 0.000 2.390 57 G HA2 -0.240 3.711 3.960 -0.015 0.000 0.299 57 G HA3 -0.240 3.711 3.960 -0.015 0.000 0.299 57 G C -0.135 174.763 174.900 -0.004 0.000 1.002 57 G CA 0.628 45.725 45.100 -0.004 0.000 0.979 57 G HN 0.601 nan 8.290 nan 0.000 0.513 58 L N -1.662 119.558 121.223 -0.005 0.000 2.332 58 L HA 0.746 5.077 4.340 -0.015 0.000 0.269 58 L C 0.769 177.637 176.870 -0.003 0.000 1.016 58 L CA -1.230 53.607 54.840 -0.006 0.000 0.809 58 L CB 1.928 43.982 42.059 -0.010 0.000 1.280 58 L HN 0.169 nan 8.230 nan 0.000 0.447 59 R N 0.711 121.210 120.500 -0.002 0.000 2.422 59 R HA 0.489 4.820 4.340 -0.015 0.000 0.307 59 R C -1.532 174.768 176.300 0.000 0.000 1.004 59 R CA -0.405 55.696 56.100 0.002 0.000 0.882 59 R CB 1.471 31.776 30.300 0.008 0.000 1.164 59 R HN 0.355 nan 8.270 nan 0.000 0.489 60 V N 5.116 125.030 119.914 -0.001 0.000 2.407 60 V HA 0.341 4.453 4.120 -0.015 0.000 0.278 60 V C -0.216 175.880 176.094 0.002 0.000 1.037 60 V CA -0.641 61.658 62.300 -0.003 0.000 0.900 60 V CB 1.661 33.480 31.823 -0.007 0.000 0.983 60 V HN 0.417 nan 8.190 nan 0.000 0.459 61 V N 6.285 126.201 119.914 0.004 0.000 2.378 61 V HA 0.460 4.571 4.120 -0.015 0.000 0.288 61 V C 0.193 176.290 176.094 0.005 0.000 1.016 61 V CA -0.766 61.538 62.300 0.008 0.000 0.840 61 V CB 1.509 33.342 31.823 0.017 0.000 0.994 61 V HN 0.783 nan 8.190 nan 0.000 0.431 62 R N 3.372 123.874 120.500 0.004 0.000 2.221 62 R HA 0.608 4.940 4.340 -0.015 0.000 0.327 62 R C -1.107 175.196 176.300 0.005 0.000 1.033 62 R CA -0.427 55.674 56.100 0.002 0.000 0.887 62 R CB 1.724 32.024 30.300 -0.000 0.000 1.057 62 R HN 0.533 nan 8.270 nan 0.000 0.455 63 V N 5.628 125.546 119.914 0.006 0.000 2.289 63 V HA 0.229 4.340 4.120 -0.015 0.000 0.272 63 V C -2.135 173.963 176.094 0.005 0.000 1.026 63 V CA -1.936 60.369 62.300 0.008 0.000 0.807 63 V CB 1.191 33.022 31.823 0.014 0.000 1.044 63 V HN 0.678 nan 8.190 nan 0.000 0.443 64 P HA 0.544 nan 4.420 nan 0.000 0.281 64 P C -0.553 176.749 177.300 0.002 0.000 1.286 64 P CA 0.208 63.308 63.100 0.001 0.000 0.772 64 P CB 1.487 33.187 31.700 -0.000 0.000 0.862 65 A N 2.766 125.587 122.820 0.001 0.000 2.555 65 A HA 0.390 4.702 4.320 -0.015 0.000 0.297 65 A C -1.228 176.355 177.584 -0.001 0.000 1.060 65 A CA -0.601 51.437 52.037 0.002 0.000 0.710 65 A CB 1.103 20.107 19.000 0.006 0.000 1.282 65 A HN 0.400 nan 8.150 nan 0.000 0.399 66 D N 2.683 123.082 120.400 -0.003 0.000 2.365 66 D HA 0.317 4.949 4.640 -0.015 0.000 0.237 66 D C 0.752 177.049 176.300 -0.006 0.000 1.190 66 D CA -0.184 53.812 54.000 -0.007 0.000 0.867 66 D CB 0.515 41.310 40.800 -0.008 0.000 1.050 66 D HN 0.441 nan 8.370 nan 0.000 0.491 67 L N 2.863 124.081 121.223 -0.009 0.000 2.551 67 L HA 0.108 4.439 4.340 -0.015 0.000 0.228 67 L C 2.224 179.086 176.870 -0.013 0.000 1.153 67 L CA 0.454 55.289 54.840 -0.007 0.000 0.851 67 L CB 0.072 42.126 42.059 -0.008 0.000 0.959 67 L HN 0.446 nan 8.230 nan 0.000 0.451 68 G N -0.084 108.704 108.800 -0.021 0.000 2.623 68 G HA2 0.211 4.162 3.960 -0.015 0.000 0.214 68 G HA3 0.211 4.162 3.960 -0.015 0.000 0.214 68 G C 0.635 175.531 174.900 -0.008 0.000 1.138 68 G CA 0.521 45.606 45.100 -0.024 0.000 0.794 68 G HN 0.366 nan 8.290 nan 0.000 0.535 69 A N -0.403 122.415 122.820 -0.003 0.000 2.311 69 A HA 0.664 4.975 4.320 -0.015 0.000 0.334 69 A C 1.110 178.699 177.584 0.008 0.000 1.139 69 A CA -0.413 51.626 52.037 0.003 0.000 0.830 69 A CB 1.205 20.206 19.000 0.001 0.000 1.234 69 A HN -0.014 nan 8.150 nan 0.000 0.483 70 E N 0.966 121.173 120.200 0.011 0.000 2.038 70 E HA -0.212 4.129 4.350 -0.015 0.000 0.195 70 E C 2.336 178.943 176.600 0.012 0.000 1.000 70 E CA 1.820 58.228 56.400 0.014 0.000 0.803 70 E CB -0.591 29.118 29.700 0.015 0.000 0.750 70 E HN 0.771 nan 8.360 nan 0.000 0.448 71 A N 0.947 123.773 122.820 0.009 0.000 1.908 71 A HA -0.142 4.170 4.320 -0.015 0.000 0.218 71 A C 2.496 180.084 177.584 0.008 0.000 1.181 71 A CA 2.252 54.294 52.037 0.008 0.000 0.627 71 A CB -1.158 17.846 19.000 0.006 0.000 0.818 71 A HN 0.358 nan 8.150 nan 0.000 0.445 72 G N -0.362 108.442 108.800 0.006 0.000 2.421 72 G HA2 -0.140 3.811 3.960 -0.015 0.000 0.216 72 G HA3 -0.140 3.811 3.960 -0.015 0.000 0.216 72 G C 1.495 176.401 174.900 0.009 0.000 1.171 72 G CA 1.215 46.318 45.100 0.006 0.000 0.775 72 G HN 0.508 nan 8.290 nan 0.000 0.543 73 L N 0.225 121.455 121.223 0.011 0.000 2.046 73 L HA -0.015 4.316 4.340 -0.015 0.000 0.208 73 L C 2.739 179.620 176.870 0.019 0.000 1.077 73 L CA 1.774 56.624 54.840 0.016 0.000 0.747 73 L CB -0.481 41.589 42.059 0.018 0.000 0.896 73 L HN 0.115 nan 8.230 nan 0.000 0.432 74 Q N -0.490 119.320 119.800 0.017 0.000 2.170 74 Q HA -0.229 4.103 4.340 -0.015 0.000 0.203 74 Q C 2.243 178.253 176.000 0.016 0.000 0.976 74 Q CA 1.526 57.339 55.803 0.017 0.000 0.858 74 Q CB -0.351 28.395 28.738 0.014 0.000 0.907 74 Q HN 0.668 nan 8.270 nan 0.000 0.433 75 Q N -0.083 119.725 119.800 0.014 0.000 2.096 75 Q HA -0.159 4.172 4.340 -0.015 0.000 0.204 75 Q C 2.015 178.026 176.000 0.018 0.000 0.982 75 Q CA 1.118 56.929 55.803 0.014 0.000 0.850 75 Q CB -0.106 28.638 28.738 0.011 0.000 0.901 75 Q HN 0.210 nan 8.270 nan 0.000 0.422 76 L N 0.154 121.389 121.223 0.020 0.000 2.044 76 L HA -0.119 4.213 4.340 -0.015 0.000 0.205 76 L C 1.850 178.741 176.870 0.034 0.000 1.075 76 L CA 1.531 56.386 54.840 0.026 0.000 0.747 76 L CB -0.410 41.664 42.059 0.026 0.000 0.903 76 L HN 0.231 nan 8.230 nan 0.000 0.435 77 L N -0.775 120.467 121.223 0.032 0.000 2.079 77 L HA -0.144 4.187 4.340 -0.015 0.000 0.210 77 L C 2.503 179.392 176.870 0.031 0.000 1.081 77 L CA 1.272 56.133 54.840 0.036 0.000 0.752 77 L CB -1.474 40.604 42.059 0.031 0.000 0.896 77 L HN 0.467 nan 8.230 nan 0.000 0.433 78 G N -0.303 108.511 108.800 0.024 0.000 2.418 78 G HA2 -0.245 3.706 3.960 -0.015 0.000 0.217 78 G HA3 -0.245 3.706 3.960 -0.015 0.000 0.217 78 G C 1.769 176.682 174.900 0.023 0.000 1.158 78 G CA 0.780 45.892 45.100 0.019 0.000 0.771 78 G HN 0.468 nan 8.290 nan 0.000 0.545 79 A N 0.210 123.046 122.820 0.028 0.000 2.019 79 A HA 0.145 4.456 4.320 -0.015 0.000 0.219 79 A C 2.401 180.014 177.584 0.049 0.000 1.164 79 A CA 1.085 53.142 52.037 0.033 0.000 0.644 79 A CB -0.303 18.716 19.000 0.032 0.000 0.805 79 A HN 0.375 nan 8.150 nan 0.000 0.449 80 L N -1.451 119.808 121.223 0.060 0.000 2.027 80 L HA -0.110 4.222 4.340 -0.015 0.000 0.206 80 L C 2.760 179.671 176.870 0.070 0.000 1.074 80 L CA 1.259 56.156 54.840 0.094 0.000 0.745 80 L CB -0.310 41.809 42.059 0.101 0.000 0.898 80 L HN 0.319 nan 8.230 nan 0.000 0.433 81 R N 0.155 120.672 120.500 0.028 0.000 2.241 81 R HA -0.174 4.157 4.340 -0.015 0.000 0.224 81 R C 1.032 177.317 176.300 -0.025 0.000 1.101 81 R CA 1.367 57.459 56.100 -0.014 0.000 0.995 81 R CB 0.057 30.351 30.300 -0.011 0.000 0.870 81 R HN 0.550 nan 8.270 nan 0.000 0.463 82 E N -0.713 119.490 120.200 0.004 0.000 2.651 82 E HA 0.129 4.470 4.350 -0.015 0.000 0.208 82 E C -0.418 176.198 176.600 0.027 0.000 0.997 82 E CA -0.260 56.142 56.400 0.004 0.000 1.020 82 E CB 0.297 30.001 29.700 0.007 0.000 1.052 82 E HN 0.117 nan 8.360 nan 0.000 0.465 83 L N 2.684 123.942 121.223 0.059 0.000 2.417 83 L HA 0.350 4.681 4.340 -0.015 0.000 0.268 83 L C -1.761 175.168 176.870 0.098 0.000 1.158 83 L CA -1.953 52.953 54.840 0.110 0.000 0.819 83 L CB 0.174 42.368 42.059 0.226 0.000 1.112 83 L HN 0.131 nan 8.230 nan 0.000 0.458 84 P HA 0.224 nan 4.420 nan 0.000 0.286 84 P C -1.210 176.182 177.300 0.153 0.000 1.261 84 P CA -0.798 62.352 63.100 0.083 0.000 0.821 84 P CB 0.976 32.711 31.700 0.057 0.000 1.013 85 R N 3.094 123.671 120.500 0.129 0.000 2.196 85 R HA 0.378 4.709 4.340 -0.015 0.000 0.340 85 R C -2.076 174.292 176.300 0.114 0.000 1.043 85 R CA -1.548 54.669 56.100 0.195 0.000 0.883 85 R CB -0.421 29.967 30.300 0.147 0.000 1.078 85 R HN 0.311 nan 8.270 nan 0.000 0.462 86 P HA -0.056 nan 4.420 nan 0.000 0.266 86 P C -0.976 176.355 177.300 0.052 0.000 1.195 86 P CA -0.179 62.956 63.100 0.059 0.000 0.768 86 P CB 0.534 32.259 31.700 0.042 0.000 0.838 87 K N 0.644 121.065 120.400 0.036 0.000 2.258 87 K HA 0.407 4.718 4.320 -0.015 0.000 0.264 87 K C 1.062 177.676 176.600 0.024 0.000 1.007 87 K CA -0.094 56.210 56.287 0.029 0.000 0.941 87 K CB -0.662 31.850 32.500 0.020 0.000 0.966 87 K HN 0.999 nan 8.250 nan 0.000 0.480 88 G N 0.279 109.092 108.800 0.022 0.000 2.283 88 G HA2 -0.255 3.697 3.960 -0.015 0.000 0.280 88 G HA3 -0.255 3.697 3.960 -0.015 0.000 0.280 88 G C -0.113 174.798 174.900 0.018 0.000 1.029 88 G CA 0.297 45.408 45.100 0.017 0.000 0.840 88 G HN 1.033 nan 8.290 nan 0.000 0.505 89 L N -0.511 120.729 121.223 0.028 0.000 2.499 89 L HA 0.336 4.667 4.340 -0.015 0.000 0.273 89 L C 1.337 178.216 176.870 0.015 0.000 1.195 89 L CA 1.119 55.974 54.840 0.025 0.000 0.882 89 L CB 0.714 42.803 42.059 0.050 0.000 1.133 89 L HN 0.416 nan 8.230 nan 0.000 0.483 90 Q N 2.922 122.723 119.800 0.002 0.000 2.353 90 Q HA 0.225 4.556 4.340 -0.015 0.000 0.240 90 Q C -0.150 175.845 176.000 -0.009 0.000 0.868 90 Q CA -0.008 55.794 55.803 -0.001 0.000 0.944 90 Q CB 0.855 29.592 28.738 -0.001 0.000 1.104 90 Q HN 0.552 nan 8.270 nan 0.000 0.531 91 R N 0.708 121.194 120.500 -0.023 0.000 2.535 91 R HA 0.416 4.747 4.340 -0.015 0.000 0.274 91 R C -2.353 173.899 176.300 -0.081 0.000 1.090 91 R CA -0.510 55.568 56.100 -0.036 0.000 0.930 91 R CB 1.229 31.513 30.300 -0.026 0.000 1.223 91 R HN 0.013 nan 8.270 nan 0.000 0.441 92 L N 4.819 125.985 121.223 -0.094 0.000 2.313 92 L HA 0.691 5.022 4.340 -0.015 0.000 0.283 92 L C -1.848 174.958 176.870 -0.106 0.000 1.013 92 L CA -0.769 53.966 54.840 -0.175 0.000 0.816 92 L CB 1.609 43.539 42.059 -0.214 0.000 1.236 92 L HN 0.723 nan 8.230 nan 0.000 0.419 93 L N 6.217 127.374 121.223 -0.109 0.000 2.406 93 L HA 0.602 4.933 4.340 -0.015 0.000 0.270 93 L C -1.823 175.025 176.870 -0.037 0.000 0.982 93 L CA -0.450 54.362 54.840 -0.047 0.000 0.843 93 L CB 1.671 43.711 42.059 -0.031 0.000 1.225 93 L HN 0.673 nan 8.230 nan 0.000 0.412 94 L N 6.572 127.798 121.223 0.005 0.000 2.298 94 L HA 0.653 4.984 4.340 -0.015 0.000 0.284 94 L C -1.191 175.726 176.870 0.078 0.000 1.013 94 L CA -0.012 54.850 54.840 0.037 0.000 0.824 94 L CB 1.173 43.268 42.059 0.061 0.000 1.221 94 L HN 0.564 nan 8.230 nan 0.000 0.418 95 I N 5.348 125.954 120.570 0.061 0.000 2.330 95 I HA 0.318 4.479 4.170 -0.015 0.000 0.286 95 I C -0.187 175.975 176.117 0.075 0.000 1.025 95 I CA -0.390 60.956 61.300 0.076 0.000 1.197 95 I CB 0.773 38.806 38.000 0.055 0.000 1.358 95 I HN 0.547 nan 8.210 nan 0.000 0.467 96 N N 5.528 124.276 118.700 0.079 0.000 2.508 96 N HA 0.029 4.760 4.740 -0.015 0.000 0.253 96 N C 0.472 175.999 175.510 0.028 0.000 1.145 96 N CA 0.174 53.247 53.050 0.038 0.000 0.973 96 N CB 0.737 39.220 38.487 -0.007 0.000 1.305 96 N HN 0.611 nan 8.380 nan 0.000 0.506 97 N N 1.652 120.384 118.700 0.053 0.000 2.510 97 N HA 0.041 4.773 4.740 -0.015 0.000 0.186 97 N C 0.174 175.718 175.510 0.057 0.000 1.051 97 N CA -0.127 52.976 53.050 0.087 0.000 0.877 97 N CB 0.230 38.800 38.487 0.140 0.000 1.183 97 N HN 0.402 nan 8.380 nan 0.000 0.443 98 A N -0.168 122.671 122.820 0.032 0.000 2.567 98 A HA 0.493 4.804 4.320 -0.015 0.000 0.240 98 A C 0.596 178.176 177.584 -0.007 0.000 1.053 98 A CA 0.802 52.846 52.037 0.012 0.000 0.755 98 A CB -0.656 18.344 19.000 -0.000 0.000 0.978 98 A HN 0.496 nan 8.150 nan 0.000 0.507 99 G N 0.242 109.039 108.800 -0.005 0.000 2.601 99 G HA2 0.654 4.605 3.960 -0.015 0.000 0.291 99 G HA3 0.654 4.605 3.960 -0.015 0.000 0.291 99 G C -0.765 174.135 174.900 -0.000 0.000 1.456 99 G CA 0.191 45.284 45.100 -0.013 0.000 0.804 99 G HN 1.759 nan 8.290 nan 0.000 0.499 100 S N -0.681 115.023 115.700 0.006 0.000 2.599 100 S HA 0.591 5.052 4.470 -0.015 0.000 0.287 100 S C 0.436 175.170 174.600 0.224 0.000 1.105 100 S CA -0.649 57.584 58.200 0.055 0.000 0.899 100 S CB 2.014 65.223 63.200 0.014 0.000 1.100 100 S HN 1.056 nan 8.310 nan 0.000 0.482 101 L N 2.346 123.591 121.223 0.037 0.000 2.209 101 L HA 0.462 4.793 4.340 -0.015 0.000 0.207 101 L C 1.156 177.992 176.870 -0.056 0.000 1.094 101 L CA 2.153 56.884 54.840 -0.182 0.000 0.790 101 L CB -1.002 40.764 42.059 -0.488 0.000 0.932 101 L HN 1.428 nan 8.230 nan 0.000 0.447 102 G N -0.393 108.437 108.800 0.051 0.000 2.795 102 G HA2 -0.260 3.691 3.960 -0.015 0.000 0.664 102 G HA3 -0.260 3.691 3.960 -0.015 0.000 0.664 102 G C -0.777 174.030 174.900 -0.155 0.000 1.381 102 G CA -0.169 44.886 45.100 -0.075 0.000 0.853 102 G HN 0.235 nan 8.290 nan 0.000 0.545 103 D N 0.390 120.699 120.400 -0.151 0.000 2.359 103 D HA 0.304 4.935 4.640 -0.015 0.000 0.250 103 D C 1.766 177.998 176.300 -0.113 0.000 1.264 103 D CA 0.447 54.377 54.000 -0.117 0.000 0.911 103 D CB 0.655 41.399 40.800 -0.093 0.000 1.056 103 D HN 1.139 nan 8.370 nan 0.000 0.499 104 V N 1.771 121.619 119.914 -0.111 0.000 3.633 104 V HA 0.045 4.156 4.120 -0.015 0.000 0.283 104 V C 1.557 177.673 176.094 0.036 0.000 1.305 104 V CA 0.688 62.964 62.300 -0.040 0.000 1.153 104 V CB -0.474 31.275 31.823 -0.123 0.000 0.950 104 V HN 0.448 nan 8.190 nan 0.000 0.432 105 S N -0.202 115.498 115.700 0.000 0.000 2.558 105 S HA 0.220 4.681 4.470 -0.015 0.000 0.217 105 S C 0.679 175.290 174.600 0.018 0.000 0.975 105 S CA -0.251 57.958 58.200 0.015 0.000 0.912 105 S CB -0.333 62.865 63.200 -0.004 0.000 0.776 105 S HN 0.767 nan 8.310 nan 0.000 0.526 106 K N 1.208 121.614 120.400 0.011 0.000 2.207 106 K HA 0.628 4.939 4.320 -0.015 0.000 0.255 106 K C 0.405 177.028 176.600 0.039 0.000 0.941 106 K CA -0.689 55.605 56.287 0.012 0.000 0.825 106 K CB 1.493 33.982 32.500 -0.018 0.000 1.119 106 K HN 0.162 nan 8.250 nan 0.000 0.430 107 G N 0.812 109.646 108.800 0.057 0.000 2.651 107 G HA2 0.005 3.956 3.960 -0.015 0.000 0.260 107 G HA3 0.005 3.956 3.960 -0.015 0.000 0.260 107 G C 0.381 175.355 174.900 0.123 0.000 1.216 107 G CA -0.465 44.697 45.100 0.104 0.000 0.913 107 G HN 0.711 nan 8.290 nan 0.000 0.535 108 F N 0.249 120.218 119.950 0.031 0.000 2.115 108 F HA -0.208 4.310 4.527 -0.015 0.000 0.300 108 F C 2.640 178.451 175.800 0.020 0.000 1.092 108 F CA 1.899 59.916 58.000 0.029 0.000 1.245 108 F CB 0.017 39.037 39.000 0.035 0.000 0.995 108 F HN 0.099 nan 8.300 nan 0.000 0.481 109 V N 0.104 120.191 119.914 0.287 0.000 2.568 109 V HA -0.292 3.820 4.120 -0.015 0.000 0.253 109 V C 1.325 177.451 176.094 0.054 0.000 1.072 109 V CA 2.206 64.616 62.300 0.184 0.000 1.084 109 V CB -0.608 31.299 31.823 0.142 0.000 0.676 109 V HN 0.364 nan 8.190 nan 0.000 0.469 110 D N -0.462 119.946 120.400 0.014 0.000 2.349 110 D HA 0.140 4.771 4.640 -0.015 0.000 0.214 110 D C 0.920 177.176 176.300 -0.072 0.000 1.063 110 D CA 0.109 54.097 54.000 -0.021 0.000 0.847 110 D CB 0.283 41.078 40.800 -0.009 0.000 0.933 110 D HN 0.354 nan 8.370 nan 0.000 0.513 111 L N 1.988 123.126 121.223 -0.142 0.000 2.416 111 L HA 0.046 4.378 4.340 -0.015 0.000 0.243 111 L C 1.289 178.065 176.870 -0.157 0.000 1.373 111 L CA -0.067 54.655 54.840 -0.196 0.000 1.227 111 L CB -0.310 41.546 42.059 -0.338 0.000 1.428 111 L HN -0.072 nan 8.230 nan 0.000 0.425 112 S N -2.911 112.733 115.700 -0.094 0.000 2.539 112 S HA 0.047 4.509 4.470 -0.015 0.000 0.221 112 S C 0.535 175.106 174.600 -0.047 0.000 0.987 112 S CA -0.544 57.620 58.200 -0.059 0.000 0.929 112 S CB 0.173 63.353 63.200 -0.033 0.000 0.832 112 S HN 0.417 nan 8.310 nan 0.000 0.492 113 D N 3.029 123.392 120.400 -0.061 0.000 2.441 113 D HA 0.239 4.870 4.640 -0.015 0.000 0.221 113 D C 1.259 177.529 176.300 -0.050 0.000 1.156 113 D CA 0.156 54.126 54.000 -0.049 0.000 0.896 113 D CB 1.406 42.174 40.800 -0.054 0.000 1.028 113 D HN 0.341 nan 8.370 nan 0.000 0.509 114 S N 1.792 117.477 115.700 -0.025 0.000 2.383 114 S HA -0.213 4.248 4.470 -0.015 0.000 0.227 114 S C 1.950 176.546 174.600 -0.006 0.000 1.026 114 S CA 1.633 59.830 58.200 -0.006 0.000 0.981 114 S CB -0.521 62.690 63.200 0.018 0.000 0.818 114 S HN 0.559 nan 8.310 nan 0.000 0.472 115 T N -0.481 114.067 114.554 -0.010 0.000 2.857 115 T HA -0.098 4.243 4.350 -0.015 0.000 0.266 115 T C 1.972 176.655 174.700 -0.029 0.000 1.048 115 T CA 1.204 63.299 62.100 -0.007 0.000 1.139 115 T CB -0.653 68.213 68.868 -0.003 0.000 0.874 115 T HN 0.502 nan 8.240 nan 0.000 0.455 116 Q N 0.421 120.192 119.800 -0.048 0.000 2.124 116 Q HA -0.079 4.252 4.340 -0.015 0.000 0.202 116 Q C 2.364 178.292 176.000 -0.119 0.000 0.977 116 Q CA 1.532 57.294 55.803 -0.069 0.000 0.850 116 Q CB -0.219 28.474 28.738 -0.075 0.000 0.901 116 Q HN 0.535 nan 8.270 nan 0.000 0.429 117 V N 1.778 121.597 119.914 -0.159 0.000 2.358 117 V HA -0.237 3.874 4.120 -0.015 0.000 0.246 117 V C 2.024 177.893 176.094 -0.374 0.000 1.047 117 V CA 1.736 63.848 62.300 -0.312 0.000 1.035 117 V CB -0.689 31.001 31.823 -0.222 0.000 0.658 117 V HN 0.406 nan 8.190 nan 0.000 0.452 118 N N 0.983 119.628 118.700 -0.092 0.000 2.149 118 N HA -0.159 4.572 4.740 -0.015 0.000 0.188 118 N C 1.638 177.162 175.510 0.023 0.000 1.019 118 N CA 1.476 54.564 53.050 0.063 0.000 0.857 118 N CB -0.521 38.026 38.487 0.100 0.000 0.997 118 N HN 0.483 nan 8.380 nan 0.000 0.426 119 N N 0.255 118.937 118.700 -0.029 0.000 2.188 119 N HA -0.148 4.583 4.740 -0.015 0.000 0.184 119 N C 1.665 177.142 175.510 -0.055 0.000 1.018 119 N CA 0.487 53.523 53.050 -0.023 0.000 0.858 119 N CB -0.588 37.884 38.487 -0.024 0.000 0.989 119 N HN 0.390 nan 8.380 nan 0.000 0.426 120 Y N 0.221 120.370 120.300 -0.252 0.000 2.145 120 Y HA -0.208 4.333 4.550 -0.014 0.000 0.286 120 Y C 1.900 177.697 175.900 -0.171 0.000 1.145 120 Y CA 1.659 59.575 58.100 -0.307 0.000 1.148 120 Y CB -0.481 37.651 38.460 -0.546 0.000 0.981 120 Y HN 0.086 nan 8.280 nan 0.000 0.507 121 W N -0.358 121.006 121.300 0.105 0.000 2.358 121 W HA -0.166 4.485 4.660 -0.015 0.000 0.303 121 W C 2.669 179.159 176.519 -0.049 0.000 1.208 121 W CA 0.693 58.056 57.345 0.031 0.000 1.274 121 W CB -0.711 28.790 29.460 0.069 0.000 1.138 121 W HN 0.093 nan 8.180 nan 0.000 0.515 122 A N 0.640 123.559 122.820 0.164 0.000 1.892 122 A HA -0.239 4.073 4.320 -0.015 0.000 0.218 122 A C 1.950 179.538 177.584 0.007 0.000 1.188 122 A CA 1.979 54.062 52.037 0.076 0.000 0.631 122 A CB -0.994 18.036 19.000 0.050 0.000 0.822 122 A HN 0.315 nan 8.150 nan 0.000 0.447 123 L N 0.083 121.264 121.223 -0.070 0.000 2.023 123 L HA -0.055 4.276 4.340 -0.015 0.000 0.205 123 L C 1.738 178.528 176.870 -0.133 0.000 1.073 123 L CA 2.258 57.028 54.840 -0.116 0.000 0.745 123 L CB -0.701 41.250 42.059 -0.179 0.000 0.900 123 L HN 0.375 nan 8.230 nan 0.000 0.435 124 N N -1.120 117.447 118.700 -0.221 0.000 2.415 124 N HA 0.026 4.757 4.740 -0.015 0.000 0.176 124 N C 1.627 177.114 175.510 -0.038 0.000 1.042 124 N CA 1.173 54.109 53.050 -0.190 0.000 0.902 124 N CB 0.534 38.776 38.487 -0.408 0.000 0.986 124 N HN 0.389 nan 8.380 nan 0.000 0.447 125 L N -0.277 120.970 121.223 0.041 0.000 2.590 125 L HA 0.104 4.435 4.340 -0.015 0.000 0.181 125 L C 2.093 178.991 176.870 0.048 0.000 1.134 125 L CA 0.525 55.401 54.840 0.061 0.000 0.850 125 L CB -0.714 41.408 42.059 0.105 0.000 1.172 125 L HN -0.081 nan 8.230 nan 0.000 0.498 126 T N 0.196 114.788 114.554 0.063 0.000 2.708 126 T HA -0.185 4.157 4.350 -0.015 0.000 0.266 126 T C 2.084 176.811 174.700 0.044 0.000 1.037 126 T CA 1.914 64.047 62.100 0.054 0.000 1.146 126 T CB -0.280 68.625 68.868 0.062 0.000 0.865 126 T HN 0.461 nan 8.240 nan 0.000 0.435 127 S N 2.779 118.497 115.700 0.030 0.000 2.368 127 S HA -0.210 4.251 4.470 -0.015 0.000 0.225 127 S C 2.239 176.863 174.600 0.039 0.000 1.030 127 S CA 1.769 59.985 58.200 0.027 0.000 0.999 127 S CB -0.697 62.509 63.200 0.010 0.000 0.844 127 S HN 0.625 nan 8.310 nan 0.000 0.459 128 M N 1.050 120.670 119.600 0.032 0.000 2.175 128 M HA 0.212 4.683 4.480 -0.015 0.000 0.264 128 M C 1.983 178.350 176.300 0.113 0.000 1.063 128 M CA 1.364 56.695 55.300 0.052 0.000 1.119 128 M CB -0.879 31.717 32.600 -0.006 0.000 1.377 128 M HN 0.311 nan 8.290 nan 0.000 0.415 129 L N 0.541 121.824 121.223 0.101 0.000 2.005 129 L HA -0.057 4.274 4.340 -0.015 0.000 0.207 129 L C 2.166 179.096 176.870 0.101 0.000 1.072 129 L CA 1.783 56.699 54.840 0.126 0.000 0.744 129 L CB -1.083 41.031 42.059 0.092 0.000 0.895 129 L HN 0.592 nan 8.230 nan 0.000 0.433 130 C N -0.625 118.719 119.300 0.073 0.000 2.425 130 C HA -0.105 4.346 4.460 -0.015 0.000 0.277 130 C C 2.816 177.846 174.990 0.067 0.000 1.280 130 C CA 0.736 59.791 59.018 0.060 0.000 1.744 130 C CB -1.072 26.697 27.740 0.047 0.000 1.989 130 C HN 0.620 nan 8.230 nan 0.000 0.491 131 L N 0.476 121.743 121.223 0.074 0.000 2.012 131 L HA -0.197 4.134 4.340 -0.015 0.000 0.210 131 L C 2.714 179.641 176.870 0.096 0.000 1.073 131 L CA 1.932 56.819 54.840 0.079 0.000 0.748 131 L CB -0.652 41.454 42.059 0.077 0.000 0.891 131 L HN 0.388 nan 8.230 nan 0.000 0.431 132 T N -1.030 113.598 114.554 0.124 0.000 2.708 132 T HA -0.186 4.155 4.350 -0.015 0.000 0.266 132 T C 2.020 176.763 174.700 0.071 0.000 1.037 132 T CA 1.664 63.839 62.100 0.124 0.000 1.146 132 T CB -0.334 68.656 68.868 0.202 0.000 0.865 132 T HN 0.600 nan 8.240 nan 0.000 0.435 133 S N 2.100 117.839 115.700 0.066 0.000 2.382 133 S HA -0.122 4.339 4.470 -0.015 0.000 0.228 133 S C 2.278 176.907 174.600 0.047 0.000 1.027 133 S CA 1.507 59.732 58.200 0.043 0.000 0.991 133 S CB -0.627 62.597 63.200 0.040 0.000 0.823 133 S HN 0.604 nan 8.310 nan 0.000 0.469 134 S N 0.711 116.446 115.700 0.058 0.000 2.470 134 S HA 0.156 4.617 4.470 -0.015 0.000 0.225 134 S C 1.740 176.394 174.600 0.089 0.000 1.006 134 S CA 0.504 58.739 58.200 0.058 0.000 0.934 134 S CB -0.566 62.663 63.200 0.049 0.000 0.778 134 S HN 0.334 nan 8.310 nan 0.000 0.517 135 V N 2.078 122.062 119.914 0.116 0.000 2.358 135 V HA -0.031 4.081 4.120 -0.015 0.000 0.246 135 V C 2.400 178.623 176.094 0.215 0.000 1.047 135 V CA 1.589 64.003 62.300 0.189 0.000 1.035 135 V CB -0.659 31.245 31.823 0.136 0.000 0.658 135 V HN 0.492 nan 8.190 nan 0.000 0.452 136 L N -0.614 120.681 121.223 0.119 0.000 2.240 136 L HA -0.102 4.229 4.340 -0.015 0.000 0.211 136 L C 2.431 179.348 176.870 0.079 0.000 1.106 136 L CA 1.212 56.108 54.840 0.095 0.000 0.793 136 L CB -0.416 41.663 42.059 0.033 0.000 0.927 136 L HN 0.263 nan 8.230 nan 0.000 0.446 137 K N 0.386 120.821 120.400 0.058 0.000 2.116 137 K HA -0.045 4.266 4.320 -0.015 0.000 0.203 137 K C 2.165 178.761 176.600 -0.008 0.000 1.052 137 K CA 1.079 57.380 56.287 0.023 0.000 0.952 137 K CB -0.012 32.496 32.500 0.012 0.000 0.729 137 K HN 0.212 nan 8.250 nan 0.000 0.446 138 A N 0.055 122.871 122.820 -0.006 0.000 1.930 138 A HA 0.004 4.316 4.320 -0.015 0.000 0.217 138 A C 0.355 177.703 177.584 -0.394 0.000 1.175 138 A CA 0.881 52.809 52.037 -0.182 0.000 0.627 138 A CB -0.178 18.725 19.000 -0.162 0.000 0.815 138 A HN 0.237 nan 8.150 nan 0.000 0.443 139 F N 1.247 121.198 119.950 0.002 0.000 2.363 139 F HA 0.354 4.873 4.527 -0.014 0.000 0.366 139 F C -2.285 173.514 175.800 -0.002 0.000 1.083 139 F CA -2.831 55.169 58.000 0.001 0.000 1.176 139 F CB 1.148 40.150 39.000 0.003 0.000 1.432 139 F HN 0.056 nan 8.300 nan 0.000 0.482 140 P HA 0.049 nan 4.420 nan 0.000 0.276 140 P C -0.343 176.995 177.300 0.064 0.000 1.261 140 P CA -0.423 62.712 63.100 0.059 0.000 0.800 140 P CB 0.938 32.648 31.700 0.016 0.000 1.066 141 D N -0.149 120.275 120.400 0.040 0.000 2.571 141 D HA 0.119 4.750 4.640 -0.015 0.000 0.231 141 D C -0.498 175.820 176.300 0.029 0.000 1.133 141 D CA 1.259 55.277 54.000 0.030 0.000 0.862 141 D CB 0.044 40.853 40.800 0.015 0.000 1.179 141 D HN 0.228 nan 8.370 nan 0.000 0.474 142 S N 2.503 118.220 115.700 0.030 0.000 2.533 142 S HA 0.514 4.976 4.470 -0.015 0.000 0.271 142 S C -2.840 171.771 174.600 0.020 0.000 1.143 142 S CA -1.305 56.911 58.200 0.028 0.000 0.891 142 S CB 1.252 64.479 63.200 0.044 0.000 1.105 142 S HN 0.204 nan 8.310 nan 0.000 0.468 143 P HA 0.270 nan 4.420 nan 0.000 0.264 143 P C 0.855 178.162 177.300 0.010 0.000 1.183 143 P CA 1.304 64.410 63.100 0.009 0.000 0.763 143 P CB 0.225 31.929 31.700 0.007 0.000 0.807 144 G N 1.642 110.445 108.800 0.005 0.000 2.168 144 G HA2 -0.261 3.690 3.960 -0.015 0.000 0.263 144 G HA3 -0.261 3.690 3.960 -0.015 0.000 0.263 144 G C -0.226 174.677 174.900 0.005 0.000 0.977 144 G CA 0.049 45.152 45.100 0.004 0.000 0.659 144 G HN 0.595 nan 8.290 nan 0.000 0.533 145 L N 1.275 122.504 121.223 0.009 0.000 2.276 145 L HA 0.639 4.971 4.340 -0.015 0.000 0.286 145 L C -0.112 176.761 176.870 0.004 0.000 1.024 145 L CA -1.504 53.343 54.840 0.012 0.000 0.826 145 L CB 1.190 43.267 42.059 0.030 0.000 1.211 145 L HN 0.162 nan 8.230 nan 0.000 0.422 146 N N 5.351 124.048 118.700 -0.004 0.000 2.408 146 N HA 0.226 4.957 4.740 -0.015 0.000 0.257 146 N C -0.902 174.604 175.510 -0.006 0.000 1.064 146 N CA -0.119 52.926 53.050 -0.008 0.000 0.952 146 N CB 0.658 39.139 38.487 -0.010 0.000 1.093 146 N HN 0.603 nan 8.380 nan 0.000 0.490 147 R N 2.480 122.979 120.500 -0.002 0.000 2.229 147 R HA 0.360 4.691 4.340 -0.015 0.000 0.332 147 R C -0.597 175.709 176.300 0.010 0.000 0.989 147 R CA -0.516 55.583 56.100 -0.003 0.000 0.842 147 R CB 1.256 31.560 30.300 0.005 0.000 1.119 147 R HN 0.398 nan 8.270 nan 0.000 0.456 148 T N 2.532 117.098 114.554 0.020 0.000 2.848 148 T HA 0.358 4.700 4.350 -0.015 0.000 0.285 148 T C -0.406 174.328 174.700 0.057 0.000 0.995 148 T CA -0.735 61.405 62.100 0.066 0.000 0.970 148 T CB 1.743 70.678 68.868 0.112 0.000 0.976 148 T HN 0.409 nan 8.240 nan 0.000 0.441 149 V N 1.087 121.042 119.914 0.068 0.000 2.555 149 V HA 0.948 5.060 4.120 -0.015 0.000 0.302 149 V C -0.712 175.545 176.094 0.272 0.000 1.038 149 V CA -0.804 61.565 62.300 0.115 0.000 0.887 149 V CB 1.679 33.484 31.823 -0.029 0.000 0.991 149 V HN 0.606 nan 8.190 nan 0.000 0.434 150 V N 3.818 123.926 119.914 0.323 0.000 2.588 150 V HA 0.539 4.651 4.120 -0.015 0.000 0.304 150 V C -0.499 175.715 176.094 0.200 0.000 1.042 150 V CA -0.432 62.019 62.300 0.251 0.000 0.877 150 V CB 1.782 33.667 31.823 0.104 0.000 0.996 150 V HN 1.095 nan 8.190 nan 0.000 0.425 151 N N 4.740 123.447 118.700 0.012 0.000 2.446 151 N HA 0.376 5.108 4.740 -0.015 0.000 0.265 151 N C -0.769 174.675 175.510 -0.110 0.000 0.975 151 N CA -0.564 52.302 53.050 -0.306 0.000 0.928 151 N CB 0.988 38.964 38.487 -0.852 0.000 1.160 151 N HN 0.473 nan 8.380 nan 0.000 0.495 152 I N 2.431 122.966 120.570 -0.057 0.000 2.406 152 I HA 0.097 4.259 4.170 -0.015 0.000 0.293 152 I C 1.059 177.118 176.117 -0.098 0.000 1.101 152 I CA 0.192 61.476 61.300 -0.026 0.000 1.334 152 I CB -0.483 37.536 38.000 0.032 0.000 1.421 152 I HN 0.533 nan 8.210 nan 0.000 0.513 153 S N 4.671 120.296 115.700 -0.125 0.000 2.561 153 S HA 0.696 5.157 4.470 -0.015 0.000 0.282 153 S C -0.001 174.561 174.600 -0.064 0.000 1.123 153 S CA -0.275 57.870 58.200 -0.091 0.000 1.011 153 S CB 1.462 64.627 63.200 -0.059 0.000 1.244 153 S HN 0.714 nan 8.310 nan 0.000 0.503 154 S N -1.056 114.677 115.700 0.054 0.000 2.587 154 S HA 0.350 4.811 4.470 -0.015 0.000 0.269 154 S C 0.014 174.753 174.600 0.231 0.000 1.154 154 S CA -0.461 57.806 58.200 0.111 0.000 0.824 154 S CB 0.789 64.072 63.200 0.138 0.000 1.118 154 S HN 0.662 nan 8.310 nan 0.000 0.462 155 L N 2.513 123.882 121.223 0.245 0.000 2.187 155 L HA 0.037 4.368 4.340 -0.015 0.000 0.213 155 L C 2.154 179.197 176.870 0.288 0.000 1.100 155 L CA 2.226 57.226 54.840 0.267 0.000 0.765 155 L CB -0.787 41.446 42.059 0.289 0.000 0.904 155 L HN 0.821 nan 8.230 nan 0.000 0.437 156 C N -0.651 118.863 119.300 0.357 0.000 2.449 156 C HA 0.044 4.496 4.460 -0.015 0.000 0.283 156 C C 2.878 177.970 174.990 0.170 0.000 1.453 156 C CA 0.399 59.655 59.018 0.396 0.000 1.779 156 C CB -1.858 26.215 27.740 0.556 0.000 1.779 156 C HN 0.705 nan 8.230 nan 0.000 0.546 157 A N 0.254 123.125 122.820 0.084 0.000 2.015 157 A HA 0.020 4.331 4.320 -0.015 0.000 0.219 157 A C 1.942 179.503 177.584 -0.037 0.000 1.163 157 A CA 1.328 53.372 52.037 0.012 0.000 0.646 157 A CB -0.245 18.773 19.000 0.029 0.000 0.806 157 A HN 0.642 nan 8.150 nan 0.000 0.448 158 L N -2.481 118.705 121.223 -0.061 0.000 2.537 158 L HA 0.230 4.561 4.340 -0.015 0.000 0.224 158 L C 0.753 177.578 176.870 -0.075 0.000 1.065 158 L CA 0.040 54.818 54.840 -0.104 0.000 0.860 158 L CB 0.253 42.201 42.059 -0.185 0.000 1.086 158 L HN 0.267 nan 8.230 nan 0.000 0.482 159 Q N 1.362 121.134 119.800 -0.047 0.000 2.325 159 Q HA 0.397 4.728 4.340 -0.015 0.000 0.270 159 Q C -2.598 173.217 176.000 -0.307 0.000 1.020 159 Q CA -2.228 53.457 55.803 -0.196 0.000 0.785 159 Q CB 2.235 30.845 28.738 -0.214 0.000 1.259 159 Q HN -0.174 nan 8.270 nan 0.000 0.452 160 P HA 0.252 nan 4.420 nan 0.000 0.275 160 P C -1.134 175.775 177.300 -0.652 0.000 1.228 160 P CA 0.008 62.941 63.100 -0.278 0.000 0.786 160 P CB 0.601 32.196 31.700 -0.175 0.000 0.927 161 F N 0.163 120.095 119.950 -0.030 0.000 2.569 161 F HA 0.322 4.841 4.527 -0.014 0.000 0.312 161 F C 0.833 176.521 175.800 -0.188 0.000 1.109 161 F CA -1.105 56.764 58.000 -0.217 0.000 0.919 161 F CB 2.026 40.700 39.000 -0.543 0.000 1.211 161 F HN 0.036 nan 8.300 nan 0.000 0.446 162 K N 1.509 121.893 120.400 -0.026 0.000 2.504 162 K HA 0.215 4.526 4.320 -0.015 0.000 0.278 162 K C 0.997 177.609 176.600 0.020 0.000 1.025 162 K CA 1.319 57.601 56.287 -0.008 0.000 1.093 162 K CB -0.042 32.441 32.500 -0.029 0.000 0.873 162 K HN 1.015 nan 8.250 nan 0.000 0.483 163 G N 2.867 111.764 108.800 0.163 0.000 2.179 163 G HA2 -0.199 3.752 3.960 -0.015 0.000 0.260 163 G HA3 -0.199 3.752 3.960 -0.015 0.000 0.260 163 G C -0.313 174.881 174.900 0.491 0.000 0.977 163 G CA -0.134 45.132 45.100 0.276 0.000 0.641 163 G HN 0.666 nan 8.290 nan 0.000 0.533 164 W N 0.938 122.314 121.300 0.127 0.000 2.616 164 W HA 0.767 5.419 4.660 -0.014 0.000 0.419 164 W C 1.567 178.184 176.519 0.164 0.000 0.835 164 W CA -0.738 56.690 57.345 0.138 0.000 2.483 164 W CB -0.557 29.030 29.460 0.212 0.000 1.289 164 W HN 0.414 nan 8.180 nan 0.000 0.755 165 A N 0.151 123.161 122.820 0.317 0.000 1.865 165 A HA -0.196 4.115 4.320 -0.015 0.000 0.217 165 A C 2.000 179.696 177.584 0.188 0.000 1.191 165 A CA 1.516 53.717 52.037 0.273 0.000 0.623 165 A CB -0.526 18.649 19.000 0.292 0.000 0.826 165 A HN 0.301 nan 8.150 nan 0.000 0.444 166 L N -2.459 118.753 121.223 -0.018 0.000 2.056 166 L HA -0.173 4.158 4.340 -0.015 0.000 0.207 166 L C 2.620 179.472 176.870 -0.030 0.000 1.078 166 L CA 1.743 56.427 54.840 -0.261 0.000 0.749 166 L CB -0.644 40.836 42.059 -0.965 0.000 0.901 166 L HN 0.574 nan 8.230 nan 0.000 0.433 167 Y N 0.219 120.465 120.300 -0.089 0.000 2.114 167 Y HA -0.312 4.229 4.550 -0.015 0.000 0.284 167 Y C 2.751 178.788 175.900 0.227 0.000 1.143 167 Y CA 1.610 59.779 58.100 0.115 0.000 1.135 167 Y CB -0.595 37.856 38.460 -0.015 0.000 0.980 167 Y HN 0.153 nan 8.280 nan 0.000 0.499 168 C N 0.127 119.617 119.300 0.317 0.000 2.413 168 C HA -0.177 4.274 4.460 -0.015 0.000 0.276 168 C C 3.057 178.140 174.990 0.155 0.000 1.236 168 C CA 1.244 60.401 59.018 0.232 0.000 1.735 168 C CB -1.800 26.126 27.740 0.311 0.000 2.031 168 C HN 0.726 nan 8.230 nan 0.000 0.474 169 A N 0.761 123.716 122.820 0.225 0.000 1.902 169 A HA 0.030 4.341 4.320 -0.015 0.000 0.217 169 A C 2.409 180.125 177.584 0.220 0.000 1.181 169 A CA 2.202 54.375 52.037 0.226 0.000 0.623 169 A CB -1.290 17.918 19.000 0.348 0.000 0.818 169 A HN 0.564 nan 8.150 nan 0.000 0.443 170 G N -0.362 108.660 108.800 0.370 0.000 2.418 170 G HA2 -0.203 3.748 3.960 -0.015 0.000 0.217 170 G HA3 -0.203 3.748 3.960 -0.015 0.000 0.217 170 G C 1.620 176.565 174.900 0.074 0.000 1.158 170 G CA 1.077 46.382 45.100 0.342 0.000 0.771 170 G HN 0.388 nan 8.290 nan 0.000 0.545 171 K N 1.011 121.382 120.400 -0.048 0.000 2.057 171 K HA 0.072 4.383 4.320 -0.015 0.000 0.207 171 K C 2.871 179.451 176.600 -0.033 0.000 1.049 171 K CA 1.162 57.381 56.287 -0.113 0.000 0.931 171 K CB -0.855 31.509 32.500 -0.227 0.000 0.714 171 K HN 0.262 nan 8.250 nan 0.000 0.440 172 A N 1.443 124.263 122.820 0.000 0.000 1.902 172 A HA -0.103 4.208 4.320 -0.015 0.000 0.217 172 A C 2.420 180.005 177.584 0.001 0.000 1.181 172 A CA 2.157 54.197 52.037 0.005 0.000 0.623 172 A CB -0.614 18.395 19.000 0.015 0.000 0.818 172 A HN 0.298 nan 8.150 nan 0.000 0.443 173 A N -0.206 122.612 122.820 -0.005 0.000 1.877 173 A HA -0.152 4.160 4.320 -0.015 0.000 0.216 173 A C 2.229 179.808 177.584 -0.009 0.000 1.186 173 A CA 1.606 53.630 52.037 -0.021 0.000 0.620 173 A CB -0.462 18.503 19.000 -0.058 0.000 0.822 173 A HN 0.539 nan 8.150 nan 0.000 0.443 174 R N -0.316 120.166 120.500 -0.030 0.000 2.083 174 R HA -0.149 4.182 4.340 -0.015 0.000 0.237 174 R C 1.820 178.078 176.300 -0.070 0.000 1.137 174 R CA 1.701 57.748 56.100 -0.088 0.000 0.951 174 R CB -0.490 29.712 30.300 -0.164 0.000 0.851 174 R HN 0.470 nan 8.270 nan 0.000 0.434 175 D N 0.068 120.455 120.400 -0.021 0.000 2.123 175 D HA -0.193 4.438 4.640 -0.015 0.000 0.196 175 D C 1.707 178.070 176.300 0.106 0.000 0.992 175 D CA 1.290 55.324 54.000 0.057 0.000 0.833 175 D CB -0.084 40.766 40.800 0.084 0.000 0.954 175 D HN 0.034 nan 8.370 nan 0.000 0.455 176 M N -0.151 119.492 119.600 0.071 0.000 2.132 176 M HA -0.013 4.458 4.480 -0.015 0.000 0.263 176 M C 1.748 178.113 176.300 0.109 0.000 1.065 176 M CA 1.191 56.536 55.300 0.075 0.000 1.122 176 M CB -0.390 32.232 32.600 0.036 0.000 1.365 176 M HN 0.004 nan 8.290 nan 0.000 0.411 177 L N -1.092 120.206 121.223 0.126 0.000 2.013 177 L HA -0.255 4.076 4.340 -0.015 0.000 0.212 177 L C 2.227 179.275 176.870 0.297 0.000 1.073 177 L CA 1.373 56.326 54.840 0.187 0.000 0.753 177 L CB -0.838 41.348 42.059 0.211 0.000 0.890 177 L HN 0.220 nan 8.230 nan 0.000 0.432 178 F N 0.060 120.030 119.950 0.033 0.000 2.234 178 F HA -0.171 4.347 4.527 -0.015 0.000 0.299 178 F C 2.700 178.529 175.800 0.049 0.000 1.087 178 F CA 0.994 59.020 58.000 0.043 0.000 1.340 178 F CB -0.655 38.373 39.000 0.048 0.000 1.031 178 F HN 0.124 nan 8.300 nan 0.000 0.500 179 Q N -0.515 119.415 119.800 0.216 0.000 2.124 179 Q HA -0.154 4.177 4.340 -0.015 0.000 0.202 179 Q C 2.359 178.407 176.000 0.079 0.000 0.977 179 Q CA 1.603 57.483 55.803 0.129 0.000 0.850 179 Q CB -0.325 28.478 28.738 0.107 0.000 0.901 179 Q HN 0.248 nan 8.270 nan 0.000 0.429 180 V N 0.875 120.834 119.914 0.075 0.000 2.307 180 V HA -0.242 3.869 4.120 -0.015 0.000 0.245 180 V C 2.155 178.258 176.094 0.015 0.000 1.045 180 V CA 1.407 63.733 62.300 0.042 0.000 1.024 180 V CB -0.535 31.314 31.823 0.043 0.000 0.651 180 V HN 0.334 nan 8.190 nan 0.000 0.449 181 L N 1.247 122.465 121.223 -0.007 0.000 2.042 181 L HA -0.131 4.200 4.340 -0.015 0.000 0.210 181 L C 2.426 179.256 176.870 -0.066 0.000 1.076 181 L CA 2.445 57.240 54.840 -0.075 0.000 0.749 181 L CB -0.963 40.968 42.059 -0.213 0.000 0.893 181 L HN 0.219 nan 8.230 nan 0.000 0.432 182 A N -0.646 122.152 122.820 -0.037 0.000 1.940 182 A HA -0.166 4.146 4.320 -0.015 0.000 0.219 182 A C 2.293 179.879 177.584 0.003 0.000 1.176 182 A CA 2.000 54.033 52.037 -0.006 0.000 0.631 182 A CB -0.826 18.200 19.000 0.043 0.000 0.814 182 A HN 0.532 nan 8.150 nan 0.000 0.446 183 L N -1.189 120.039 121.223 0.009 0.000 2.109 183 L HA -0.118 4.213 4.340 -0.015 0.000 0.207 183 L C 2.580 179.450 176.870 -0.001 0.000 1.086 183 L CA 1.254 56.099 54.840 0.009 0.000 0.760 183 L CB -0.418 41.650 42.059 0.014 0.000 0.910 183 L HN 0.487 nan 8.230 nan 0.000 0.437 184 E N -0.288 119.908 120.200 -0.007 0.000 2.112 184 E HA -0.077 4.264 4.350 -0.015 0.000 0.190 184 E C 0.239 176.831 176.600 -0.014 0.000 0.979 184 E CA 0.620 57.014 56.400 -0.010 0.000 0.814 184 E CB 0.390 30.082 29.700 -0.012 0.000 0.762 184 E HN 0.269 nan 8.360 nan 0.000 0.460 185 E N 0.420 120.606 120.200 -0.023 0.000 2.546 185 E HA 0.129 4.470 4.350 -0.015 0.000 0.227 185 E C -2.131 174.456 176.600 -0.022 0.000 1.009 185 E CA -1.743 54.642 56.400 -0.025 0.000 0.813 185 E CB 1.278 30.955 29.700 -0.038 0.000 1.269 185 E HN 0.096 nan 8.360 nan 0.000 0.432 186 P HA -0.070 nan 4.420 nan 0.000 0.222 186 P C 0.871 178.161 177.300 -0.018 0.000 1.147 186 P CA 0.754 63.846 63.100 -0.013 0.000 0.790 186 P CB 0.456 32.150 31.700 -0.011 0.000 0.780 187 N N -0.784 117.906 118.700 -0.016 0.000 2.515 187 N HA 0.003 4.734 4.740 -0.015 0.000 0.185 187 N C 0.057 175.557 175.510 -0.016 0.000 1.109 187 N CA 0.474 53.514 53.050 -0.016 0.000 0.903 187 N CB 0.073 38.555 38.487 -0.009 0.000 0.969 187 N HN 0.083 nan 8.380 nan 0.000 0.450 188 V N 2.558 122.461 119.914 -0.020 0.000 2.394 188 V HA 0.255 4.367 4.120 -0.015 0.000 0.282 188 V C 0.421 176.510 176.094 -0.007 0.000 1.031 188 V CA -0.848 61.440 62.300 -0.020 0.000 0.881 188 V CB 1.778 33.575 31.823 -0.044 0.000 0.982 188 V HN -0.000 nan 8.190 nan 0.000 0.451 189 R N 3.734 124.245 120.500 0.018 0.000 2.216 189 R HA 0.437 4.769 4.340 -0.015 0.000 0.332 189 R C -0.877 175.528 176.300 0.175 0.000 1.056 189 R CA -0.263 55.884 56.100 0.079 0.000 0.901 189 R CB 1.135 31.465 30.300 0.052 0.000 1.039 189 R HN 0.471 nan 8.270 nan 0.000 0.456 190 V N 5.182 125.224 119.914 0.213 0.000 2.459 190 V HA 0.375 4.486 4.120 -0.015 0.000 0.295 190 V C -0.374 175.897 176.094 0.295 0.000 1.029 190 V CA -0.929 61.471 62.300 0.167 0.000 0.874 190 V CB 1.688 33.521 31.823 0.017 0.000 0.985 190 V HN 0.485 nan 8.190 nan 0.000 0.438 191 L N 5.164 126.508 121.223 0.203 0.000 2.406 191 L HA 0.628 4.959 4.340 -0.015 0.000 0.272 191 L C -0.593 176.330 176.870 0.088 0.000 0.980 191 L CA -0.151 54.662 54.840 -0.045 0.000 0.831 191 L CB 2.020 43.772 42.059 -0.512 0.000 1.253 191 L HN 0.536 nan 8.230 nan 0.000 0.406 192 N N 4.538 123.270 118.700 0.053 0.000 2.462 192 N HA 0.188 4.919 4.740 -0.015 0.000 0.242 192 N C -1.627 173.813 175.510 -0.116 0.000 1.010 192 N CA -0.135 52.915 53.050 -0.001 0.000 0.939 192 N CB 1.021 39.542 38.487 0.057 0.000 1.127 192 N HN 0.546 nan 8.380 nan 0.000 0.509 193 Y N 1.725 121.890 120.300 -0.224 0.000 2.331 193 Y HA 0.523 5.064 4.550 -0.015 0.000 0.338 193 Y C -0.715 175.042 175.900 -0.238 0.000 0.976 193 Y CA -1.324 56.632 58.100 -0.241 0.000 1.137 193 Y CB 1.033 39.400 38.460 -0.155 0.000 1.172 193 Y HN 0.516 nan 8.280 nan 0.000 0.478 194 A N 9.177 131.484 122.820 -0.856 0.000 2.253 194 A HA 0.453 4.765 4.320 -0.015 0.000 0.316 194 A C -2.183 174.852 177.584 -0.916 0.000 1.327 194 A CA -1.643 50.006 52.037 -0.648 0.000 0.917 194 A CB 0.370 19.203 19.000 -0.278 0.000 1.162 194 A HN 0.675 nan 8.150 nan 0.000 0.535 195 P HA 0.116 nan 4.420 nan 0.000 0.236 195 P C 0.844 177.823 177.300 -0.535 0.000 1.177 195 P CA 1.427 64.072 63.100 -0.759 0.000 0.773 195 P CB 0.068 31.242 31.700 -0.877 0.000 0.878 196 G N 1.038 109.643 108.800 -0.325 0.000 2.756 196 G HA2 -0.109 3.842 3.960 -0.015 0.000 0.678 196 G HA3 -0.109 3.842 3.960 -0.015 0.000 0.678 196 G C -2.984 171.831 174.900 -0.140 0.000 1.349 196 G CA -0.737 44.263 45.100 -0.166 0.000 0.847 196 G HN 0.050 nan 8.290 nan 0.000 0.548 197 P HA 0.450 nan 4.420 nan 0.000 0.276 197 P C -0.069 177.184 177.300 -0.077 0.000 1.264 197 P CA 0.063 63.151 63.100 -0.019 0.000 0.769 197 P CB 0.480 32.209 31.700 0.047 0.000 0.840 198 L N 2.664 123.832 121.223 -0.092 0.000 2.331 198 L HA 0.365 4.697 4.340 -0.015 0.000 0.275 198 L C 0.907 177.751 176.870 -0.043 0.000 1.022 198 L CA -0.785 54.004 54.840 -0.084 0.000 0.812 198 L CB 1.132 43.141 42.059 -0.084 0.000 1.257 198 L HN 0.195 nan 8.230 nan 0.000 0.435 199 D N 2.041 122.424 120.400 -0.027 0.000 2.600 199 D HA 0.103 4.735 4.640 -0.015 0.000 0.226 199 D C -0.076 176.217 176.300 -0.011 0.000 1.119 199 D CA 0.092 54.083 54.000 -0.016 0.000 1.051 199 D CB 0.045 40.839 40.800 -0.010 0.000 1.106 199 D HN 0.648 nan 8.370 nan 0.000 0.491 200 T N -1.825 112.718 114.554 -0.018 0.000 2.858 200 T HA 0.274 4.615 4.350 -0.015 0.000 0.285 200 T C 1.025 175.707 174.700 -0.030 0.000 1.052 200 T CA -0.795 61.297 62.100 -0.014 0.000 1.009 200 T CB 1.337 70.204 68.868 -0.000 0.000 1.241 200 T HN -0.173 nan 8.240 nan 0.000 0.542 201 D N -0.036 120.346 120.400 -0.029 0.000 2.182 201 D HA -0.111 4.520 4.640 -0.015 0.000 0.201 201 D C 1.738 177.997 176.300 -0.068 0.000 0.986 201 D CA 1.164 55.139 54.000 -0.041 0.000 0.847 201 D CB -0.148 40.632 40.800 -0.035 0.000 0.942 201 D HN 0.562 nan 8.370 nan 0.000 0.467 202 M N 0.288 119.839 119.600 -0.081 0.000 2.099 202 M HA -0.229 4.242 4.480 -0.015 0.000 0.262 202 M C 2.202 178.399 176.300 -0.173 0.000 1.067 202 M CA 1.403 56.619 55.300 -0.140 0.000 1.124 202 M CB 0.100 32.612 32.600 -0.147 0.000 1.353 202 M HN -0.191 nan 8.290 nan 0.000 0.410 203 Q N 0.631 120.356 119.800 -0.124 0.000 2.096 203 Q HA -0.278 4.053 4.340 -0.015 0.000 0.204 203 Q C 1.906 177.861 176.000 -0.075 0.000 0.982 203 Q CA 2.464 58.206 55.803 -0.100 0.000 0.850 203 Q CB -0.464 28.238 28.738 -0.059 0.000 0.901 203 Q HN 0.689 nan 8.270 nan 0.000 0.422 204 Q N -0.824 118.938 119.800 -0.062 0.000 2.061 204 Q HA -0.195 4.136 4.340 -0.015 0.000 0.204 204 Q C 1.985 177.951 176.000 -0.056 0.000 0.984 204 Q CA 1.568 57.343 55.803 -0.046 0.000 0.846 204 Q CB -0.268 28.447 28.738 -0.038 0.000 0.902 204 Q HN 0.465 nan 8.270 nan 0.000 0.421 205 L N 0.792 121.964 121.223 -0.085 0.000 1.990 205 L HA -0.196 4.135 4.340 -0.015 0.000 0.213 205 L C 2.337 179.143 176.870 -0.106 0.000 1.072 205 L CA 2.426 57.206 54.840 -0.100 0.000 0.755 205 L CB -1.040 40.939 42.059 -0.134 0.000 0.889 205 L HN 0.307 nan 8.230 nan 0.000 0.432 206 A N -0.622 122.103 122.820 -0.160 0.000 1.892 206 A HA -0.317 3.995 4.320 -0.015 0.000 0.218 206 A C 2.544 180.158 177.584 0.050 0.000 1.188 206 A CA 2.184 54.162 52.037 -0.098 0.000 0.631 206 A CB -0.753 18.141 19.000 -0.177 0.000 0.822 206 A HN 0.531 nan 8.150 nan 0.000 0.447 207 R N -0.468 120.042 120.500 0.017 0.000 2.115 207 R HA -0.118 4.213 4.340 -0.015 0.000 0.230 207 R C 1.687 177.999 176.300 0.020 0.000 1.111 207 R CA 1.768 57.884 56.100 0.027 0.000 0.976 207 R CB -0.128 30.176 30.300 0.006 0.000 0.870 207 R HN 0.693 nan 8.270 nan 0.000 0.445 208 E N -1.656 118.547 120.200 0.004 0.000 2.389 208 E HA -0.011 4.330 4.350 -0.015 0.000 0.199 208 E C 1.106 177.709 176.600 0.006 0.000 0.978 208 E CA 1.126 57.526 56.400 0.001 0.000 0.912 208 E CB 0.957 30.650 29.700 -0.011 0.000 0.907 208 E HN 0.423 nan 8.360 nan 0.000 0.494 209 T N -2.432 112.127 114.554 0.007 0.000 3.003 209 T HA 0.188 4.529 4.350 -0.015 0.000 0.261 209 T C 0.862 175.587 174.700 0.043 0.000 1.003 209 T CA -0.410 61.695 62.100 0.008 0.000 0.917 209 T CB 0.396 69.252 68.868 -0.021 0.000 1.084 209 T HN -0.212 nan 8.240 nan 0.000 0.522 210 S N 1.977 117.733 115.700 0.094 0.000 2.552 210 S HA 0.164 4.625 4.470 -0.015 0.000 0.289 210 S C 1.675 176.341 174.600 0.109 0.000 1.304 210 S CA -0.373 57.935 58.200 0.179 0.000 1.063 210 S CB 1.102 64.472 63.200 0.282 0.000 0.848 210 S HN 0.287 nan 8.310 nan 0.000 0.499 211 V N 1.657 121.638 119.914 0.112 0.000 2.295 211 V HA -0.132 3.979 4.120 -0.015 0.000 0.246 211 V C 1.105 177.228 176.094 0.048 0.000 1.049 211 V CA 1.508 63.850 62.300 0.069 0.000 1.024 211 V CB -0.615 31.251 31.823 0.073 0.000 0.648 211 V HN 0.819 nan 8.190 nan 0.000 0.447 212 D N 1.160 121.586 120.400 0.042 0.000 2.363 212 D HA 0.092 4.723 4.640 -0.015 0.000 0.263 212 D C -1.662 174.641 176.300 0.005 0.000 1.258 212 D CA -2.000 52.006 54.000 0.010 0.000 0.907 212 D CB 1.490 42.276 40.800 -0.023 0.000 1.107 212 D HN 0.134 nan 8.370 nan 0.000 0.495 213 P HA -0.037 nan 4.420 nan 0.000 0.223 213 P C 0.730 178.026 177.300 -0.007 0.000 1.151 213 P CA 0.476 63.577 63.100 0.002 0.000 0.787 213 P CB 0.357 32.058 31.700 0.002 0.000 0.788 214 D N -1.322 119.069 120.400 -0.015 0.000 2.149 214 D HA -0.076 4.555 4.640 -0.015 0.000 0.201 214 D C 1.923 178.201 176.300 -0.038 0.000 0.972 214 D CA 0.821 54.808 54.000 -0.023 0.000 0.835 214 D CB -0.561 40.225 40.800 -0.024 0.000 0.966 214 D HN 0.138 nan 8.370 nan 0.000 0.476 215 M N 0.362 119.929 119.600 -0.055 0.000 2.099 215 M HA -0.024 4.447 4.480 -0.015 0.000 0.262 215 M C 2.125 178.402 176.300 -0.039 0.000 1.067 215 M CA 1.556 56.799 55.300 -0.095 0.000 1.124 215 M CB -0.090 32.406 32.600 -0.172 0.000 1.353 215 M HN -0.101 nan 8.290 nan 0.000 0.410 216 R N 0.224 120.723 120.500 -0.002 0.000 2.096 216 R HA -0.193 4.138 4.340 -0.015 0.000 0.240 216 R C 2.475 178.776 176.300 0.002 0.000 1.139 216 R CA 2.266 58.375 56.100 0.015 0.000 0.952 216 R CB -0.909 29.403 30.300 0.020 0.000 0.854 216 R HN 0.501 nan 8.270 nan 0.000 0.436 217 K N 0.566 120.962 120.400 -0.006 0.000 2.057 217 K HA -0.057 4.254 4.320 -0.015 0.000 0.207 217 K C 2.229 178.822 176.600 -0.012 0.000 1.049 217 K CA 1.605 57.888 56.287 -0.007 0.000 0.931 217 K CB -1.560 30.936 32.500 -0.008 0.000 0.714 217 K HN 0.471 nan 8.250 nan 0.000 0.440 218 G N 0.915 109.702 108.800 -0.022 0.000 2.440 218 G HA2 -0.177 3.774 3.960 -0.015 0.000 0.218 218 G HA3 -0.177 3.774 3.960 -0.015 0.000 0.218 218 G C 1.785 176.670 174.900 -0.023 0.000 1.154 218 G CA 1.067 46.150 45.100 -0.029 0.000 0.767 218 G HN 0.421 nan 8.290 nan 0.000 0.552 219 L N -0.444 120.768 121.223 -0.019 0.000 2.141 219 L HA -0.062 4.269 4.340 -0.015 0.000 0.209 219 L C 3.068 179.940 176.870 0.002 0.000 1.094 219 L CA 0.965 55.804 54.840 -0.003 0.000 0.763 219 L CB -0.379 41.693 42.059 0.022 0.000 0.908 219 L HN 0.261 nan 8.230 nan 0.000 0.437 220 Q N -0.115 119.685 119.800 0.001 0.000 2.119 220 Q HA -0.199 4.132 4.340 -0.015 0.000 0.201 220 Q C 2.106 178.107 176.000 0.002 0.000 0.972 220 Q CA 1.315 57.119 55.803 0.002 0.000 0.847 220 Q CB 0.060 28.799 28.738 0.001 0.000 0.903 220 Q HN 0.452 nan 8.270 nan 0.000 0.433 221 E N 0.341 120.541 120.200 -0.001 0.000 2.077 221 E HA -0.196 4.146 4.350 -0.015 0.000 0.193 221 E C 1.958 178.561 176.600 0.005 0.000 0.989 221 E CA 0.780 57.181 56.400 0.001 0.000 0.800 221 E CB -0.057 29.642 29.700 -0.003 0.000 0.746 221 E HN 0.319 nan 8.360 nan 0.000 0.452 222 L N 1.015 122.241 121.223 0.004 0.000 1.989 222 L HA -0.268 4.063 4.340 -0.015 0.000 0.211 222 L C 2.706 179.585 176.870 0.015 0.000 1.071 222 L CA 1.476 56.323 54.840 0.012 0.000 0.749 222 L CB -0.352 41.714 42.059 0.012 0.000 0.890 222 L HN 0.113 nan 8.230 nan 0.000 0.431 223 K N -0.251 120.155 120.400 0.010 0.000 2.032 223 K HA -0.218 4.093 4.320 -0.015 0.000 0.209 223 K C 2.025 178.631 176.600 0.010 0.000 1.048 223 K CA 1.587 57.880 56.287 0.009 0.000 0.927 223 K CB -0.104 32.398 32.500 0.004 0.000 0.712 223 K HN 0.325 nan 8.250 nan 0.000 0.441 224 A N 1.254 124.079 122.820 0.008 0.000 1.933 224 A HA -0.148 4.164 4.320 -0.015 0.000 0.218 224 A C 1.805 179.396 177.584 0.012 0.000 1.175 224 A CA 1.528 53.570 52.037 0.009 0.000 0.628 224 A CB -0.241 18.763 19.000 0.006 0.000 0.814 224 A HN 0.301 nan 8.150 nan 0.000 0.444 225 K N -1.444 118.965 120.400 0.014 0.000 2.486 225 K HA 0.183 4.494 4.320 -0.015 0.000 0.194 225 K C 0.981 177.596 176.600 0.025 0.000 1.033 225 K CA 0.488 56.786 56.287 0.019 0.000 1.004 225 K CB -0.103 32.408 32.500 0.019 0.000 0.798 225 K HN 0.678 nan 8.250 nan 0.000 0.495 226 G N 1.671 110.486 108.800 0.025 0.000 2.147 226 G HA2 -0.291 3.660 3.960 -0.015 0.000 0.244 226 G HA3 -0.291 3.660 3.960 -0.015 0.000 0.244 226 G C 0.535 175.461 174.900 0.043 0.000 1.005 226 G CA 0.437 45.555 45.100 0.030 0.000 0.713 226 G HN 0.242 nan 8.290 nan 0.000 0.515 227 K N -0.450 119.979 120.400 0.047 0.000 2.372 227 K HA 0.450 4.761 4.320 -0.015 0.000 0.200 227 K C 1.259 177.906 176.600 0.079 0.000 1.022 227 K CA -0.216 56.115 56.287 0.073 0.000 1.125 227 K CB 0.107 32.651 32.500 0.072 0.000 0.855 227 K HN 0.485 nan 8.250 nan 0.000 0.524 228 L N 1.447 122.697 121.223 0.045 0.000 2.453 228 L HA 0.076 4.408 4.340 -0.015 0.000 0.272 228 L C -0.010 176.861 176.870 0.002 0.000 1.182 228 L CA -0.468 54.386 54.840 0.023 0.000 0.858 228 L CB 0.775 42.836 42.059 0.004 0.000 1.120 228 L HN -0.181 nan 8.230 nan 0.000 0.474 229 V N 2.597 122.476 119.914 -0.058 0.000 2.508 229 V HA -0.011 4.100 4.120 -0.015 0.000 0.281 229 V C 0.482 176.493 176.094 -0.137 0.000 1.041 229 V CA -0.397 61.802 62.300 -0.169 0.000 1.016 229 V CB 1.123 32.650 31.823 -0.494 0.000 0.984 229 V HN 0.676 nan 8.190 nan 0.000 0.478 230 D N 3.280 123.631 120.400 -0.082 0.000 2.450 230 D HA -0.024 4.607 4.640 -0.015 0.000 0.247 230 D C 1.125 177.405 176.300 -0.034 0.000 1.162 230 D CA 0.046 54.026 54.000 -0.034 0.000 0.879 230 D CB 1.274 42.075 40.800 0.003 0.000 1.163 230 D HN 0.677 nan 8.370 nan 0.000 0.472 231 C N 4.540 123.851 119.300 0.018 0.000 2.401 231 C HA -0.143 4.308 4.460 -0.015 0.000 0.276 231 C C 2.555 177.598 174.990 0.089 0.000 1.233 231 C CA 0.595 59.679 59.018 0.110 0.000 1.753 231 C CB -0.511 27.294 27.740 0.108 0.000 2.029 231 C HN 0.730 nan 8.230 nan 0.000 0.478 232 K N 0.375 120.795 120.400 0.032 0.000 2.057 232 K HA -0.144 4.167 4.320 -0.015 0.000 0.207 232 K C 1.876 178.514 176.600 0.063 0.000 1.049 232 K CA 1.521 57.821 56.287 0.022 0.000 0.931 232 K CB -0.174 32.334 32.500 0.012 0.000 0.714 232 K HN 0.363 nan 8.250 nan 0.000 0.440 233 V N 0.332 120.289 119.914 0.072 0.000 2.358 233 V HA -0.213 3.898 4.120 -0.015 0.000 0.246 233 V C 2.366 178.586 176.094 0.209 0.000 1.047 233 V CA 2.021 64.401 62.300 0.134 0.000 1.035 233 V CB -0.335 31.571 31.823 0.138 0.000 0.658 233 V HN 0.392 nan 8.190 nan 0.000 0.452 234 S N -0.363 115.384 115.700 0.077 0.000 2.368 234 S HA -0.154 4.307 4.470 -0.015 0.000 0.224 234 S C 2.142 176.990 174.600 0.412 0.000 1.029 234 S CA 1.511 59.799 58.200 0.146 0.000 0.988 234 S CB -0.308 62.825 63.200 -0.110 0.000 0.838 234 S HN 0.609 nan 8.310 nan 0.000 0.462 235 A N 0.714 123.739 122.820 0.341 0.000 1.902 235 A HA -0.128 4.183 4.320 -0.015 0.000 0.217 235 A C 2.098 179.722 177.584 0.066 0.000 1.181 235 A CA 1.619 53.730 52.037 0.124 0.000 0.623 235 A CB -0.733 18.172 19.000 -0.159 0.000 0.818 235 A HN 0.676 nan 8.150 nan 0.000 0.443 236 Q N -0.867 118.988 119.800 0.091 0.000 2.124 236 Q HA -0.205 4.127 4.340 -0.015 0.000 0.202 236 Q C 2.160 178.208 176.000 0.081 0.000 0.977 236 Q CA 1.724 57.572 55.803 0.075 0.000 0.850 236 Q CB -0.145 28.647 28.738 0.090 0.000 0.901 236 Q HN 0.560 nan 8.270 nan 0.000 0.429 237 K N 0.945 121.438 120.400 0.156 0.000 2.032 237 K HA -0.190 4.121 4.320 -0.015 0.000 0.209 237 K C 1.795 178.366 176.600 -0.048 0.000 1.048 237 K CA 1.005 57.371 56.287 0.131 0.000 0.927 237 K CB -0.484 32.221 32.500 0.340 0.000 0.712 237 K HN 0.144 nan 8.250 nan 0.000 0.441 238 L N 0.616 121.725 121.223 -0.190 0.000 2.017 238 L HA -0.075 4.256 4.340 -0.015 0.000 0.208 238 L C 1.895 178.628 176.870 -0.228 0.000 1.073 238 L CA 1.665 56.197 54.840 -0.514 0.000 0.745 238 L CB -0.524 41.218 42.059 -0.530 0.000 0.894 238 L HN 0.276 nan 8.230 nan 0.000 0.432 239 L N -0.500 120.660 121.223 -0.104 0.000 2.046 239 L HA -0.208 4.124 4.340 -0.015 0.000 0.208 239 L C 2.758 179.618 176.870 -0.016 0.000 1.077 239 L CA 1.598 56.410 54.840 -0.048 0.000 0.747 239 L CB -0.974 41.071 42.059 -0.023 0.000 0.896 239 L HN 0.565 nan 8.230 nan 0.000 0.432 240 S N 0.038 115.735 115.700 -0.006 0.000 2.402 240 S HA -0.137 4.324 4.470 -0.015 0.000 0.229 240 S C 1.988 176.602 174.600 0.023 0.000 1.021 240 S CA 0.763 58.972 58.200 0.015 0.000 0.974 240 S CB -0.574 62.641 63.200 0.024 0.000 0.800 240 S HN 0.349 nan 8.310 nan 0.000 0.484 241 L N 0.674 121.897 121.223 0.000 0.000 2.042 241 L HA -0.071 4.260 4.340 -0.015 0.000 0.210 241 L C 2.665 179.636 176.870 0.168 0.000 1.076 241 L CA 1.404 56.279 54.840 0.057 0.000 0.749 241 L CB -0.604 41.410 42.059 -0.074 0.000 0.893 241 L HN 0.340 nan 8.230 nan 0.000 0.432 242 L N -0.846 120.429 121.223 0.088 0.000 2.056 242 L HA -0.200 4.131 4.340 -0.015 0.000 0.207 242 L C 2.845 179.780 176.870 0.108 0.000 1.078 242 L CA 1.361 56.291 54.840 0.150 0.000 0.749 242 L CB -0.610 41.485 42.059 0.060 0.000 0.901 242 L HN 0.213 nan 8.230 nan 0.000 0.433 243 E N 0.619 120.853 120.200 0.058 0.000 2.047 243 E HA -0.220 4.122 4.350 -0.015 0.000 0.191 243 E C 2.165 178.772 176.600 0.012 0.000 0.987 243 E CA 1.435 57.853 56.400 0.030 0.000 0.799 243 E CB -0.079 29.635 29.700 0.023 0.000 0.752 243 E HN 0.473 nan 8.360 nan 0.000 0.449 244 K N -0.318 120.097 120.400 0.025 0.000 2.148 244 K HA -0.104 4.207 4.320 -0.015 0.000 0.204 244 K C 0.985 177.579 176.600 -0.010 0.000 1.050 244 K CA 0.917 57.207 56.287 0.006 0.000 0.942 244 K CB -0.161 32.353 32.500 0.023 0.000 0.724 244 K HN 0.266 nan 8.250 nan 0.000 0.446 245 D N 0.693 121.104 120.400 0.019 0.000 2.686 245 D HA -0.178 4.453 4.640 -0.015 0.000 0.235 245 D C -0.105 176.041 176.300 -0.256 0.000 1.160 245 D CA 0.843 54.767 54.000 -0.128 0.000 0.645 245 D CB -0.871 39.862 40.800 -0.111 0.000 1.039 245 D HN 0.415 nan 8.370 nan 0.000 0.423 246 E N -1.034 119.070 120.200 -0.160 0.000 2.465 246 E HA 0.103 4.444 4.350 -0.015 0.000 0.209 246 E C 0.713 177.244 176.600 -0.115 0.000 0.951 246 E CA -0.367 55.958 56.400 -0.125 0.000 0.997 246 E CB 0.205 29.893 29.700 -0.021 0.000 1.025 246 E HN 0.534 nan 8.360 nan 0.000 0.500 247 F N 1.599 121.558 119.950 0.015 0.000 2.553 247 F HA 0.152 4.670 4.527 -0.015 0.000 0.356 247 F C 0.486 176.303 175.800 0.030 0.000 1.142 247 F CA -0.846 57.171 58.000 0.029 0.000 1.322 247 F CB 0.341 39.364 39.000 0.040 0.000 1.126 247 F HN -0.383 nan 8.300 nan 0.000 0.599 248 K N 2.728 123.253 120.400 0.208 0.000 2.379 248 K HA 0.046 4.357 4.320 -0.015 0.000 0.284 248 K C 0.072 176.816 176.600 0.240 0.000 1.044 248 K CA -0.135 56.230 56.287 0.129 0.000 0.974 248 K CB 0.744 33.314 32.500 0.117 0.000 0.962 248 K HN 0.894 nan 8.250 nan 0.000 0.474 249 S N 2.650 118.430 115.700 0.133 0.000 2.525 249 S HA 0.225 4.686 4.470 -0.015 0.000 0.285 249 S C 1.034 175.744 174.600 0.183 0.000 1.283 249 S CA 1.190 59.505 58.200 0.193 0.000 1.072 249 S CB -0.053 63.192 63.200 0.076 0.000 0.867 249 S HN 0.890 nan 8.310 nan 0.000 0.492 250 G N 2.985 111.916 108.800 0.220 0.000 2.213 250 G HA2 -0.160 3.792 3.960 -0.015 0.000 0.236 250 G HA3 -0.160 3.792 3.960 -0.015 0.000 0.236 250 G C 0.340 175.352 174.900 0.186 0.000 0.991 250 G CA 0.065 45.273 45.100 0.180 0.000 0.629 250 G HN 1.431 nan 8.290 nan 0.000 0.517 251 A N -0.050 122.890 122.820 0.200 0.000 2.466 251 A HA 0.533 4.844 4.320 -0.015 0.000 0.238 251 A C 0.166 177.851 177.584 0.169 0.000 1.074 251 A CA 0.817 52.964 52.037 0.183 0.000 0.774 251 A CB 0.132 19.247 19.000 0.192 0.000 1.015 251 A HN 1.297 nan 8.150 nan 0.000 0.498 252 H N 0.961 120.080 119.070 0.082 0.000 2.761 252 H HA 0.505 5.052 4.556 -0.014 0.000 0.284 252 H C -0.934 174.432 175.328 0.063 0.000 1.105 252 H CA -0.169 55.915 56.048 0.059 0.000 1.352 252 H CB 0.464 30.254 29.762 0.046 0.000 1.423 252 H HN 0.301 nan 8.280 nan 0.000 0.464 253 V N 5.357 125.176 119.914 -0.158 0.000 2.435 253 V HA 0.164 4.275 4.120 -0.015 0.000 0.290 253 V C -0.079 175.924 176.094 -0.152 0.000 1.030 253 V CA -0.731 61.547 62.300 -0.036 0.000 0.881 253 V CB 1.521 33.369 31.823 0.041 0.000 0.983 253 V HN 0.819 nan 8.190 nan 0.000 0.445 254 D N 2.154 122.538 120.400 -0.026 0.000 2.185 254 D HA 0.265 4.897 4.640 -0.015 0.000 0.247 254 D C 0.618 176.931 176.300 0.022 0.000 1.027 254 D CA -0.685 53.290 54.000 -0.042 0.000 0.861 254 D CB 1.429 42.315 40.800 0.143 0.000 1.202 254 D HN 0.334 nan 8.370 nan 0.000 0.453 255 F N 3.078 122.888 119.950 -0.233 0.000 2.141 255 F HA -0.257 4.262 4.527 -0.014 0.000 0.300 255 F C 0.782 176.496 175.800 -0.145 0.000 1.079 255 F CA 1.702 59.592 58.000 -0.183 0.000 1.264 255 F CB -0.223 38.533 39.000 -0.405 0.000 1.011 255 F HN 0.521 nan 8.300 nan 0.000 0.487 256 Y N -0.072 120.201 120.300 -0.044 0.000 2.490 256 Y HA 0.064 4.606 4.550 -0.013 0.000 0.281 256 Y C 0.735 176.584 175.900 -0.085 0.000 1.174 256 Y CA -0.523 57.512 58.100 -0.108 0.000 1.295 256 Y CB -0.417 38.077 38.460 0.055 0.000 1.062 256 Y HN -0.127 nan 8.280 nan 0.000 0.522 257 D N 0.950 121.393 120.400 0.070 0.000 2.382 257 D HA 0.007 4.638 4.640 -0.015 0.000 0.240 257 D C 0.440 176.754 176.300 0.023 0.000 1.146 257 D CA 0.130 54.169 54.000 0.064 0.000 0.897 257 D CB 0.811 41.657 40.800 0.077 0.000 1.197 257 D HN -0.070 nan 8.370 nan 0.000 0.432 258 K N 0.000 120.420 120.400 0.034 0.000 2.780 258 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 258 K CA 0.000 56.300 56.287 0.022 0.000 0.838 258 K CB 0.000 32.516 32.500 0.026 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543