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_E DATA FIRST_RESID -4 DATA SEQUENCE YFQGHMLGRA VCLLTGASRG FGRTLAPLLA SLLSPGSVLV LSARNDEALR DATA SEQUENCE QLEAELXXXX XXLRVVRVPA DLGAEAGLQQ LLGALRELPR PKGLQRLLLI DATA SEQUENCE NNAGSLGDVS KGFVDLSDST QVNNYWALNL TSMLCLTSSV LKAFPDSPGL DATA SEQUENCE NRTVVNISSL CALQPFKGWA LYCAGKAARD MLFQVLALEE PNVRVLNYAP DATA SEQUENCE GPLDTDMQQL ARETSVDPDM RKGLQELKAK GKLVDCKVSA QKLLSLLEKD DATA SEQUENCE EFKSGAHVDF YDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -4 Y HA 0.000 nan 4.550 nan 0.000 0.201 -4 Y C 0.000 175.973 175.900 0.122 0.000 1.272 -4 Y CA 0.000 58.075 58.100 -0.041 0.000 1.940 -4 Y CB 0.000 38.434 38.460 -0.043 0.000 1.050 -3 F N 5.120 125.120 119.950 0.083 0.000 2.533 -3 F HA 0.334 4.861 4.527 0.000 0.000 0.378 -3 F C 0.099 175.854 175.800 -0.074 0.000 1.070 -3 F CA -0.261 57.741 58.000 0.004 0.000 1.172 -3 F CB -0.151 38.873 39.000 0.041 0.000 1.085 -3 F HN 0.132 nan 8.300 nan 0.000 0.552 -2 Q N 1.846 121.676 119.800 0.049 0.000 2.342 -2 Q HA 0.719 5.059 4.340 0.000 0.000 0.267 -2 Q C 0.271 176.249 176.000 -0.037 0.000 1.038 -2 Q CA -0.935 54.852 55.803 -0.027 0.000 0.832 -2 Q CB 2.521 31.188 28.738 -0.117 0.000 1.323 -2 Q HN 0.740 nan 8.270 nan 0.000 0.448 -1 G N 0.104 108.890 108.800 -0.022 0.000 2.552 -1 G HA2 0.347 4.307 3.960 0.000 0.000 0.324 -1 G HA3 0.347 4.307 3.960 0.000 0.000 0.324 -1 G C -1.115 173.752 174.900 -0.056 0.000 1.217 -1 G CA -0.677 44.415 45.100 -0.013 0.000 0.989 -1 G HN 0.582 nan 8.290 nan 0.000 0.490 0 H N 0.882 119.945 119.070 -0.012 0.000 3.046 0 H HA 0.091 4.647 4.556 0.000 0.000 0.303 0 H C 0.958 176.279 175.328 -0.011 0.000 1.002 0 H CA 0.125 56.165 56.048 -0.013 0.000 1.460 0 H CB 0.387 30.143 29.762 -0.010 0.000 1.493 0 H HN 0.087 nan 8.280 nan 0.000 0.559 1 M N 3.931 123.566 119.600 0.058 0.000 2.249 1 M HA -0.081 4.399 4.480 0.000 0.000 0.340 1 M C 1.252 177.579 176.300 0.046 0.000 1.166 1 M CA 0.420 55.739 55.300 0.032 0.000 1.115 1 M CB 0.342 32.945 32.600 0.006 0.000 1.606 1 M HN 0.720 nan 8.290 nan 0.000 0.448 2 L N 1.479 122.717 121.223 0.025 0.000 2.313 2 L HA 0.109 4.449 4.340 0.000 0.000 0.214 2 L C 1.280 178.155 176.870 0.009 0.000 1.119 2 L CA 0.614 55.464 54.840 0.017 0.000 0.809 2 L CB -0.456 41.606 42.059 0.006 0.000 0.933 2 L HN 1.027 nan 8.230 nan 0.000 0.449 3 G N 0.125 108.929 108.800 0.006 0.000 2.483 3 G HA2 -0.220 3.740 3.960 0.000 0.000 0.521 3 G HA3 -0.220 3.740 3.960 0.000 0.000 0.521 3 G C -0.574 174.323 174.900 -0.005 0.000 1.278 3 G CA -0.659 44.442 45.100 0.002 0.000 0.965 3 G HN 0.151 nan 8.290 nan 0.000 0.504 4 R N 0.403 120.901 120.500 -0.004 0.000 2.351 4 R HA 0.555 4.895 4.340 0.000 0.000 0.318 4 R C 0.392 176.682 176.300 -0.016 0.000 1.055 4 R CA 0.741 56.837 56.100 -0.007 0.000 0.968 4 R CB -0.255 30.045 30.300 0.000 0.000 0.974 4 R HN 1.522 nan 8.270 nan 0.000 0.439 5 A N 3.775 126.579 122.820 -0.027 0.000 2.454 5 A HA 0.525 4.845 4.320 0.000 0.000 0.302 5 A C -1.237 176.302 177.584 -0.075 0.000 1.079 5 A CA -0.720 51.285 52.037 -0.052 0.000 0.731 5 A CB 2.040 21.010 19.000 -0.049 0.000 1.299 5 A HN 0.476 nan 8.150 nan 0.000 0.413 6 V N 0.856 120.682 119.914 -0.145 0.000 2.350 6 V HA 0.437 4.557 4.120 0.000 0.000 0.276 6 V C -0.367 175.610 176.094 -0.195 0.000 1.028 6 V CA -0.396 61.782 62.300 -0.203 0.000 0.860 6 V CB 0.692 32.258 31.823 -0.428 0.000 0.990 6 V HN 0.962 nan 8.190 nan 0.000 0.453 7 C N 6.901 126.130 119.300 -0.118 0.000 2.498 7 C HA 0.817 5.277 4.460 0.000 0.000 0.316 7 C C -0.680 174.275 174.990 -0.058 0.000 1.209 7 C CA -0.593 58.375 59.018 -0.084 0.000 1.518 7 C CB 0.694 28.400 27.740 -0.056 0.000 2.147 7 C HN 0.871 nan 8.230 nan 0.000 0.483 8 L N 5.575 126.773 121.223 -0.042 0.000 2.404 8 L HA 0.667 5.007 4.340 0.000 0.000 0.272 8 L C -0.896 175.974 176.870 0.001 0.000 0.980 8 L CA -0.261 54.570 54.840 -0.016 0.000 0.836 8 L CB 1.620 43.675 42.059 -0.007 0.000 1.238 8 L HN 0.600 nan 8.230 nan 0.000 0.408 9 L N 4.064 125.287 121.223 0.001 0.000 2.372 9 L HA 0.662 5.002 4.340 0.000 0.000 0.274 9 L C 0.085 176.963 176.870 0.012 0.000 0.988 9 L CA 0.077 54.920 54.840 0.006 0.000 0.833 9 L CB 1.951 44.002 42.059 -0.014 0.000 1.236 9 L HN 0.637 nan 8.230 nan 0.000 0.410 10 T N 0.947 115.515 114.554 0.024 0.000 2.902 10 T HA 0.622 4.972 4.350 0.000 0.000 0.280 10 T C 0.798 175.514 174.700 0.026 0.000 0.992 10 T CA -0.138 61.975 62.100 0.023 0.000 1.015 10 T CB 1.350 70.233 68.868 0.025 0.000 1.044 10 T HN 1.630 nan 8.240 nan 0.000 0.520 11 G N 0.172 108.984 108.800 0.020 0.000 2.314 11 G HA2 -0.001 3.959 3.960 0.000 0.000 0.292 11 G HA3 -0.001 3.959 3.960 0.000 0.000 0.292 11 G C 0.713 175.624 174.900 0.019 0.000 1.059 11 G CA 0.063 45.177 45.100 0.024 0.000 0.982 11 G HN 1.446 nan 8.290 nan 0.000 0.505 12 A N -0.251 122.571 122.820 0.004 0.000 2.178 12 A HA 0.412 4.732 4.320 0.000 0.000 0.211 12 A C 2.494 180.071 177.584 -0.012 0.000 1.157 12 A CA 1.741 53.772 52.037 -0.011 0.000 0.780 12 A CB -0.294 18.697 19.000 -0.014 0.000 0.828 12 A HN 1.667 nan 8.150 nan 0.000 0.476 13 S N -0.457 115.241 115.700 -0.005 0.000 2.383 13 S HA 0.071 4.541 4.470 0.000 0.000 0.227 13 S C 1.071 175.668 174.600 -0.005 0.000 1.026 13 S CA 0.394 58.590 58.200 -0.006 0.000 0.981 13 S CB -0.022 63.176 63.200 -0.004 0.000 0.818 13 S HN 0.541 nan 8.310 nan 0.000 0.472 14 R N -0.772 119.729 120.500 0.002 0.000 2.869 14 R HA 0.573 4.913 4.340 0.000 0.000 0.263 14 R C 0.845 177.158 176.300 0.022 0.000 1.066 14 R CA -0.358 55.746 56.100 0.006 0.000 0.960 14 R CB 1.090 31.392 30.300 0.005 0.000 1.221 14 R HN 0.332 nan 8.270 nan 0.000 0.474 15 G N 1.249 110.066 108.800 0.028 0.000 2.596 15 G HA2 -0.421 3.539 3.960 0.000 0.000 0.295 15 G HA3 -0.421 3.539 3.960 0.000 0.000 0.295 15 G C 0.448 175.408 174.900 0.100 0.000 1.240 15 G CA 0.899 46.037 45.100 0.063 0.000 0.985 15 G HN 0.560 nan 8.290 nan 0.000 0.555 16 F N 2.677 122.617 119.950 -0.016 0.000 2.095 16 F HA 0.040 4.567 4.527 -0.000 0.000 0.298 16 F C 2.790 178.588 175.800 -0.003 0.000 1.104 16 F CA 3.023 61.017 58.000 -0.010 0.000 1.232 16 F CB -0.823 38.175 39.000 -0.002 0.000 0.987 16 F HN 0.581 nan 8.300 nan 0.000 0.475 17 G N -0.480 108.325 108.800 0.009 0.000 2.418 17 G HA2 -0.337 3.623 3.960 0.000 0.000 0.217 17 G HA3 -0.337 3.623 3.960 0.000 0.000 0.217 17 G C 1.710 176.539 174.900 -0.117 0.000 1.158 17 G CA 0.925 45.974 45.100 -0.085 0.000 0.771 17 G HN 0.297 nan 8.290 nan 0.000 0.545 18 R N 0.338 120.797 120.500 -0.068 0.000 2.096 18 R HA -0.005 4.335 4.340 0.000 0.000 0.235 18 R C 2.532 178.778 176.300 -0.089 0.000 1.127 18 R CA 2.071 58.134 56.100 -0.060 0.000 0.968 18 R CB -1.028 29.255 30.300 -0.029 0.000 0.861 18 R HN 0.284 nan 8.270 nan 0.000 0.440 19 T N 0.831 115.310 114.554 -0.125 0.000 2.942 19 T HA -0.031 4.319 4.350 0.000 0.000 0.265 19 T C 1.450 176.028 174.700 -0.203 0.000 1.062 19 T CA 0.999 63.017 62.100 -0.137 0.000 1.139 19 T CB -0.176 68.624 68.868 -0.114 0.000 0.883 19 T HN 0.116 nan 8.240 nan 0.000 0.468 20 L N 1.663 122.684 121.223 -0.336 0.000 2.056 20 L HA 0.190 4.530 4.340 0.000 0.000 0.207 20 L C 2.614 179.373 176.870 -0.185 0.000 1.078 20 L CA 1.663 56.295 54.840 -0.347 0.000 0.749 20 L CB -1.147 40.594 42.059 -0.529 0.000 0.901 20 L HN 0.202 nan 8.230 nan 0.000 0.433 21 A N 0.427 123.160 122.820 -0.144 0.000 1.869 21 A HA -0.204 4.116 4.320 0.000 0.000 0.218 21 A C 0.076 177.620 177.584 -0.067 0.000 1.203 21 A CA 2.479 54.463 52.037 -0.088 0.000 0.638 21 A CB -2.252 16.708 19.000 -0.066 0.000 0.831 21 A HN 0.464 nan 8.150 nan 0.000 0.450 22 P HA -0.076 nan 4.420 nan 0.000 0.217 22 P C 1.497 178.776 177.300 -0.035 0.000 1.151 22 P CA 0.795 63.870 63.100 -0.041 0.000 0.828 22 P CB -0.172 31.507 31.700 -0.035 0.000 0.788 23 L N -1.533 119.663 121.223 -0.044 0.000 2.046 23 L HA -0.168 4.172 4.340 0.000 0.000 0.208 23 L C 2.386 179.236 176.870 -0.033 0.000 1.077 23 L CA 1.050 55.872 54.840 -0.030 0.000 0.747 23 L CB -1.026 41.007 42.059 -0.043 0.000 0.896 23 L HN 0.006 nan 8.230 nan 0.000 0.432 24 L N 0.246 121.437 121.223 -0.053 0.000 2.005 24 L HA -0.121 4.219 4.340 0.000 0.000 0.207 24 L C 2.704 179.554 176.870 -0.033 0.000 1.072 24 L CA 2.019 56.831 54.840 -0.046 0.000 0.744 24 L CB -0.837 41.185 42.059 -0.061 0.000 0.895 24 L HN 0.145 nan 8.230 nan 0.000 0.433 25 A N -0.730 122.070 122.820 -0.034 0.000 1.927 25 A HA -0.289 4.031 4.320 0.000 0.000 0.220 25 A C 2.415 179.988 177.584 -0.020 0.000 1.185 25 A CA 2.512 54.533 52.037 -0.026 0.000 0.639 25 A CB -1.294 17.690 19.000 -0.026 0.000 0.820 25 A HN 0.684 nan 8.150 nan 0.000 0.451 26 S N -0.713 114.977 115.700 -0.017 0.000 2.515 26 S HA 0.116 4.586 4.470 0.000 0.000 0.231 26 S C 1.380 175.974 174.600 -0.009 0.000 0.987 26 S CA 1.025 59.218 58.200 -0.012 0.000 0.936 26 S CB -0.396 62.801 63.200 -0.004 0.000 0.766 26 S HN 0.453 nan 8.310 nan 0.000 0.528 27 L N 0.516 121.734 121.223 -0.009 0.000 2.607 27 L HA 0.399 4.739 4.340 0.000 0.000 0.228 27 L C 0.003 176.868 176.870 -0.007 0.000 1.123 27 L CA -0.026 54.811 54.840 -0.004 0.000 0.890 27 L CB -0.094 41.966 42.059 0.002 0.000 1.103 27 L HN 0.257 nan 8.230 nan 0.000 0.468 28 L N -0.121 121.095 121.223 -0.012 0.000 2.276 28 L HA 0.282 4.622 4.340 0.000 0.000 0.286 28 L C 0.414 177.277 176.870 -0.012 0.000 1.061 28 L CA -0.234 54.598 54.840 -0.014 0.000 0.807 28 L CB 1.345 43.393 42.059 -0.019 0.000 1.177 28 L HN 0.000 nan 8.230 nan 0.000 0.429 29 S N 3.321 119.015 115.700 -0.010 0.000 2.603 29 S HA 0.256 4.726 4.470 0.000 0.000 0.268 29 S C -2.243 172.352 174.600 -0.008 0.000 1.317 29 S CA -1.020 57.175 58.200 -0.009 0.000 1.012 29 S CB 0.441 63.637 63.200 -0.006 0.000 0.926 29 S HN 0.418 nan 8.310 nan 0.000 0.539 30 P HA 0.094 nan 4.420 nan 0.000 0.263 30 P C 0.893 178.192 177.300 -0.002 0.000 1.168 30 P CA 1.325 64.422 63.100 -0.005 0.000 0.759 30 P CB -0.044 31.653 31.700 -0.005 0.000 0.782 31 G N 1.364 110.163 108.800 -0.001 0.000 2.175 31 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 31 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 31 G C 0.488 175.390 174.900 0.004 0.000 0.982 31 G CA 0.018 45.120 45.100 0.004 0.000 0.641 31 G HN 0.588 nan 8.290 nan 0.000 0.527 32 S N -0.989 114.709 115.700 -0.003 0.000 2.600 32 S HA 0.585 5.055 4.470 0.000 0.000 0.265 32 S C 0.382 174.978 174.600 -0.007 0.000 1.325 32 S CA 0.109 58.304 58.200 -0.009 0.000 1.002 32 S CB 1.931 65.121 63.200 -0.016 0.000 0.921 32 S HN 0.824 nan 8.310 nan 0.000 0.554 33 V N 2.632 122.537 119.914 -0.014 0.000 2.531 33 V HA 0.470 4.590 4.120 0.000 0.000 0.301 33 V C -0.959 175.122 176.094 -0.022 0.000 1.034 33 V CA -0.688 61.607 62.300 -0.008 0.000 0.865 33 V CB 1.456 33.284 31.823 0.009 0.000 0.995 33 V HN 0.616 nan 8.190 nan 0.000 0.424 34 L N 6.620 127.834 121.223 -0.015 0.000 2.319 34 L HA 0.686 5.026 4.340 0.000 0.000 0.281 34 L C -0.531 176.333 176.870 -0.010 0.000 1.005 34 L CA -0.096 54.732 54.840 -0.019 0.000 0.828 34 L CB 1.752 43.798 42.059 -0.021 0.000 1.227 34 L HN 0.452 nan 8.230 nan 0.000 0.415 35 V N 6.643 126.552 119.914 -0.009 0.000 2.383 35 V HA 0.446 4.566 4.120 0.000 0.000 0.275 35 V C 0.033 176.126 176.094 -0.001 0.000 1.036 35 V CA -0.449 61.852 62.300 0.002 0.000 0.889 35 V CB 1.271 33.102 31.823 0.012 0.000 0.985 35 V HN 0.587 nan 8.190 nan 0.000 0.459 36 L N 4.118 125.341 121.223 -0.000 0.000 2.341 36 L HA 0.681 5.021 4.340 0.000 0.000 0.278 36 L C 0.024 176.895 176.870 0.003 0.000 1.005 36 L CA -0.022 54.816 54.840 -0.003 0.000 0.818 36 L CB 1.969 44.023 42.059 -0.008 0.000 1.259 36 L HN 0.632 nan 8.230 nan 0.000 0.418 37 S N 1.613 117.315 115.700 0.004 0.000 2.548 37 S HA 0.978 5.448 4.470 0.000 0.000 0.286 37 S C -0.955 173.648 174.600 0.005 0.000 1.098 37 S CA -0.072 58.132 58.200 0.007 0.000 0.930 37 S CB 1.968 65.176 63.200 0.012 0.000 1.070 37 S HN 0.840 nan 8.310 nan 0.000 0.480 38 A N 2.829 125.651 122.820 0.004 0.000 2.452 38 A HA 0.502 4.822 4.320 0.000 0.000 0.294 38 A C 0.025 177.609 177.584 0.000 0.000 1.010 38 A CA -0.621 51.417 52.037 0.002 0.000 0.613 38 A CB 0.269 19.269 19.000 0.000 0.000 1.363 38 A HN 0.730 nan 8.150 nan 0.000 0.463 39 R N 0.076 120.575 120.500 -0.002 0.000 2.075 39 R HA 0.003 4.343 4.340 0.000 0.000 0.226 39 R C 0.444 176.743 176.300 -0.003 0.000 1.114 39 R CA 0.907 57.006 56.100 -0.003 0.000 0.972 39 R CB -0.028 30.269 30.300 -0.005 0.000 0.869 39 R HN 0.617 nan 8.270 nan 0.000 0.437 40 N N 1.769 120.467 118.700 -0.004 0.000 2.402 40 N HA -0.077 4.663 4.740 0.000 0.000 0.259 40 N C -0.067 175.441 175.510 -0.004 0.000 1.167 40 N CA 0.312 53.359 53.050 -0.004 0.000 0.949 40 N CB 0.992 39.476 38.487 -0.005 0.000 1.212 40 N HN 0.042 nan 8.380 nan 0.000 0.493 41 D N 3.208 123.606 120.400 -0.003 0.000 2.117 41 D HA -0.163 4.477 4.640 0.000 0.000 0.198 41 D C 1.699 177.997 176.300 -0.004 0.000 0.982 41 D CA 1.935 55.933 54.000 -0.002 0.000 0.828 41 D CB 0.321 41.120 40.800 -0.002 0.000 0.967 41 D HN 0.694 nan 8.370 nan 0.000 0.464 42 E N 0.374 120.572 120.200 -0.004 0.000 2.085 42 E HA -0.133 4.217 4.350 0.000 0.000 0.194 42 E C 2.153 178.750 176.600 -0.006 0.000 0.994 42 E CA 1.917 58.314 56.400 -0.005 0.000 0.801 42 E CB -1.194 28.503 29.700 -0.005 0.000 0.743 42 E HN 0.426 nan 8.360 nan 0.000 0.453 43 A N 0.170 122.986 122.820 -0.006 0.000 1.930 43 A HA 0.101 4.421 4.320 0.000 0.000 0.217 43 A C 2.512 180.091 177.584 -0.008 0.000 1.175 43 A CA 1.399 53.432 52.037 -0.007 0.000 0.627 43 A CB -0.305 18.691 19.000 -0.007 0.000 0.815 43 A HN 0.465 nan 8.150 nan 0.000 0.443 44 L N -1.053 120.166 121.223 -0.007 0.000 2.056 44 L HA -0.190 4.150 4.340 0.000 0.000 0.207 44 L C 3.060 179.926 176.870 -0.007 0.000 1.078 44 L CA 1.334 56.170 54.840 -0.007 0.000 0.749 44 L CB -0.548 41.508 42.059 -0.005 0.000 0.901 44 L HN 0.314 nan 8.230 nan 0.000 0.433 45 R N -0.730 119.766 120.500 -0.006 0.000 2.081 45 R HA -0.192 4.148 4.340 0.000 0.000 0.235 45 R C 2.096 178.392 176.300 -0.008 0.000 1.131 45 R CA 1.512 57.608 56.100 -0.006 0.000 0.960 45 R CB -0.907 29.390 30.300 -0.005 0.000 0.856 45 R HN 0.537 nan 8.270 nan 0.000 0.436 46 Q N -0.240 119.555 119.800 -0.008 0.000 2.124 46 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 46 Q C 2.186 178.179 176.000 -0.012 0.000 0.977 46 Q CA 1.743 57.541 55.803 -0.009 0.000 0.850 46 Q CB -0.167 28.565 28.738 -0.009 0.000 0.901 46 Q HN 0.312 nan 8.270 nan 0.000 0.429 47 L N 0.930 122.146 121.223 -0.013 0.000 2.044 47 L HA -0.136 4.204 4.340 0.000 0.000 0.205 47 L C 2.159 179.019 176.870 -0.016 0.000 1.075 47 L CA 2.107 56.937 54.840 -0.016 0.000 0.747 47 L CB -0.639 41.409 42.059 -0.018 0.000 0.903 47 L HN 0.245 nan 8.230 nan 0.000 0.435 48 E N -0.397 119.796 120.200 -0.013 0.000 2.097 48 E HA -0.286 4.064 4.350 0.000 0.000 0.196 48 E C 2.051 178.644 176.600 -0.012 0.000 1.000 48 E CA 1.365 57.758 56.400 -0.012 0.000 0.804 48 E CB -0.200 29.495 29.700 -0.008 0.000 0.740 48 E HN 0.634 nan 8.360 nan 0.000 0.454 49 A N 1.014 123.827 122.820 -0.011 0.000 1.933 49 A HA -0.213 4.107 4.320 0.000 0.000 0.218 49 A C 1.827 179.403 177.584 -0.013 0.000 1.175 49 A CA 1.644 53.675 52.037 -0.011 0.000 0.628 49 A CB -0.502 18.492 19.000 -0.010 0.000 0.814 49 A HN 0.337 nan 8.150 nan 0.000 0.444 50 E N -0.614 119.577 120.200 -0.015 0.000 2.515 50 E HA 0.062 4.412 4.350 0.000 0.000 0.201 50 E C 0.090 176.679 176.600 -0.019 0.000 1.071 50 E CA -0.074 56.315 56.400 -0.018 0.000 0.880 50 E CB -0.175 29.514 29.700 -0.019 0.000 0.828 50 E HN 0.600 nan 8.360 nan 0.000 0.540 59 R N 3.346 123.845 120.500 -0.001 0.000 2.239 59 R HA 0.782 5.122 4.340 0.000 0.000 0.332 59 R C -1.470 174.831 176.300 0.001 0.000 0.988 59 R CA -0.446 55.656 56.100 0.003 0.000 0.859 59 R CB 1.128 31.433 30.300 0.009 0.000 1.148 59 R HN 0.501 nan 8.270 nan 0.000 0.482 60 V N 5.339 125.253 119.914 -0.000 0.000 2.407 60 V HA 0.315 4.435 4.120 0.000 0.000 0.278 60 V C -0.232 175.864 176.094 0.003 0.000 1.037 60 V CA -0.688 61.611 62.300 -0.001 0.000 0.900 60 V CB 1.693 33.512 31.823 -0.005 0.000 0.983 60 V HN 0.413 nan 8.190 nan 0.000 0.459 61 V N 6.304 126.221 119.914 0.005 0.000 2.357 61 V HA 0.461 4.582 4.120 0.000 0.000 0.284 61 V C 0.217 176.316 176.094 0.007 0.000 1.018 61 V CA -0.755 61.551 62.300 0.010 0.000 0.841 61 V CB 1.509 33.343 31.823 0.018 0.000 0.991 61 V HN 0.782 nan 8.190 nan 0.000 0.437 62 R N 3.377 123.880 120.500 0.006 0.000 2.254 62 R HA 0.622 4.962 4.340 0.000 0.000 0.318 62 R C -1.129 175.176 176.300 0.008 0.000 1.031 62 R CA -0.437 55.666 56.100 0.005 0.000 0.905 62 R CB 1.750 32.052 30.300 0.002 0.000 1.050 62 R HN 0.526 nan 8.270 nan 0.000 0.456 63 V N 5.594 125.513 119.914 0.008 0.000 2.327 63 V HA 0.230 4.350 4.120 0.000 0.000 0.272 63 V C -2.165 173.934 176.094 0.008 0.000 1.019 63 V CA -1.892 60.415 62.300 0.011 0.000 0.814 63 V CB 1.264 33.097 31.823 0.016 0.000 1.040 63 V HN 0.687 nan 8.190 nan 0.000 0.440 64 P HA 0.567 nan 4.420 nan 0.000 0.281 64 P C -0.576 176.726 177.300 0.004 0.000 1.286 64 P CA 0.165 63.267 63.100 0.004 0.000 0.772 64 P CB 1.551 33.252 31.700 0.002 0.000 0.862 65 A N 2.736 125.558 122.820 0.004 0.000 2.555 65 A HA 0.401 4.721 4.320 0.000 0.000 0.297 65 A C -1.263 176.322 177.584 0.002 0.000 1.060 65 A CA -0.597 51.443 52.037 0.004 0.000 0.710 65 A CB 1.119 20.124 19.000 0.008 0.000 1.282 65 A HN 0.400 nan 8.150 nan 0.000 0.399 66 D N 2.583 122.983 120.400 0.000 0.000 2.365 66 D HA 0.331 4.971 4.640 0.000 0.000 0.237 66 D C 0.732 177.030 176.300 -0.003 0.000 1.190 66 D CA -0.185 53.813 54.000 -0.004 0.000 0.867 66 D CB 0.535 41.332 40.800 -0.005 0.000 1.050 66 D HN 0.436 nan 8.370 nan 0.000 0.491 67 L N 2.845 124.065 121.223 -0.006 0.000 2.552 67 L HA 0.121 4.461 4.340 0.000 0.000 0.227 67 L C 2.221 179.085 176.870 -0.010 0.000 1.146 67 L CA 0.417 55.255 54.840 -0.004 0.000 0.858 67 L CB 0.095 42.151 42.059 -0.005 0.000 0.969 67 L HN 0.444 nan 8.230 nan 0.000 0.451 68 G N -0.083 108.707 108.800 -0.017 0.000 2.623 68 G HA2 0.214 4.174 3.960 0.000 0.000 0.214 68 G HA3 0.214 4.174 3.960 0.000 0.000 0.214 68 G C 0.648 175.545 174.900 -0.005 0.000 1.138 68 G CA 0.520 45.608 45.100 -0.020 0.000 0.794 68 G HN 0.366 nan 8.290 nan 0.000 0.535 69 A N -0.388 122.431 122.820 -0.000 0.000 2.311 69 A HA 0.662 4.982 4.320 0.000 0.000 0.334 69 A C 1.127 178.717 177.584 0.010 0.000 1.139 69 A CA -0.404 51.636 52.037 0.005 0.000 0.830 69 A CB 1.167 20.169 19.000 0.003 0.000 1.234 69 A HN -0.011 nan 8.150 nan 0.000 0.483 70 E N 0.873 121.080 120.200 0.013 0.000 2.038 70 E HA -0.203 4.147 4.350 0.000 0.000 0.195 70 E C 2.322 178.930 176.600 0.013 0.000 1.000 70 E CA 1.799 58.208 56.400 0.015 0.000 0.803 70 E CB -0.572 29.138 29.700 0.015 0.000 0.750 70 E HN 0.760 nan 8.360 nan 0.000 0.448 71 A N 0.901 123.727 122.820 0.010 0.000 1.908 71 A HA -0.120 4.200 4.320 0.000 0.000 0.218 71 A C 2.490 180.079 177.584 0.009 0.000 1.181 71 A CA 2.153 54.195 52.037 0.009 0.000 0.627 71 A CB -1.104 17.900 19.000 0.007 0.000 0.818 71 A HN 0.352 nan 8.150 nan 0.000 0.445 72 G N -0.335 108.469 108.800 0.008 0.000 2.418 72 G HA2 -0.129 3.831 3.960 0.000 0.000 0.217 72 G HA3 -0.129 3.831 3.960 0.000 0.000 0.217 72 G C 1.492 176.399 174.900 0.011 0.000 1.158 72 G CA 1.194 46.298 45.100 0.008 0.000 0.771 72 G HN 0.503 nan 8.290 nan 0.000 0.545 73 L N 0.220 121.451 121.223 0.013 0.000 2.046 73 L HA -0.014 4.326 4.340 0.000 0.000 0.208 73 L C 2.718 179.600 176.870 0.020 0.000 1.077 73 L CA 1.768 56.618 54.840 0.017 0.000 0.747 73 L CB -0.458 41.613 42.059 0.019 0.000 0.896 73 L HN 0.109 nan 8.230 nan 0.000 0.432 74 Q N -0.478 119.332 119.800 0.018 0.000 2.167 74 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 74 Q C 2.240 178.250 176.000 0.017 0.000 0.970 74 Q CA 1.503 57.316 55.803 0.017 0.000 0.855 74 Q CB -0.343 28.404 28.738 0.015 0.000 0.911 74 Q HN 0.670 nan 8.270 nan 0.000 0.438 75 Q N -0.085 119.724 119.800 0.015 0.000 2.061 75 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 75 Q C 2.018 178.029 176.000 0.019 0.000 0.984 75 Q CA 1.138 56.950 55.803 0.015 0.000 0.846 75 Q CB -0.108 28.637 28.738 0.012 0.000 0.902 75 Q HN 0.209 nan 8.270 nan 0.000 0.421 76 L N 0.200 121.436 121.223 0.022 0.000 2.027 76 L HA -0.127 4.213 4.340 0.000 0.000 0.206 76 L C 1.879 178.770 176.870 0.035 0.000 1.074 76 L CA 1.548 56.405 54.840 0.028 0.000 0.745 76 L CB -0.457 41.618 42.059 0.028 0.000 0.898 76 L HN 0.236 nan 8.230 nan 0.000 0.433 77 L N -0.770 120.473 121.223 0.033 0.000 2.079 77 L HA -0.157 4.183 4.340 0.000 0.000 0.210 77 L C 2.485 179.374 176.870 0.032 0.000 1.081 77 L CA 1.300 56.162 54.840 0.036 0.000 0.752 77 L CB -1.460 40.618 42.059 0.031 0.000 0.896 77 L HN 0.475 nan 8.230 nan 0.000 0.433 78 G N -0.389 108.426 108.800 0.025 0.000 2.418 78 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 78 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 78 G C 1.767 176.681 174.900 0.023 0.000 1.158 78 G CA 0.725 45.836 45.100 0.020 0.000 0.771 78 G HN 0.464 nan 8.290 nan 0.000 0.545 79 A N 0.422 123.259 122.820 0.029 0.000 2.019 79 A HA 0.109 4.429 4.320 0.000 0.000 0.219 79 A C 2.395 180.008 177.584 0.049 0.000 1.164 79 A CA 1.063 53.121 52.037 0.034 0.000 0.644 79 A CB -0.291 18.729 19.000 0.033 0.000 0.805 79 A HN 0.380 nan 8.150 nan 0.000 0.449 80 L N -0.967 120.292 121.223 0.060 0.000 1.976 80 L HA -0.228 4.112 4.340 0.000 0.000 0.209 80 L C 3.215 180.116 176.870 0.053 0.000 1.071 80 L CA 1.677 56.571 54.840 0.090 0.000 0.746 80 L CB -0.761 41.357 42.059 0.099 0.000 0.890 80 L HN 0.489 nan 8.230 nan 0.000 0.432 81 R N 0.544 121.055 120.500 0.019 0.000 2.397 81 R HA -0.132 4.208 4.340 0.000 0.000 0.213 81 R C 1.452 177.747 176.300 -0.008 0.000 1.102 81 R CA 1.548 57.641 56.100 -0.013 0.000 1.040 81 R CB -1.180 29.113 30.300 -0.011 0.000 0.844 81 R HN 0.593 nan 8.270 nan 0.000 0.478 82 E N -0.763 119.445 120.200 0.013 0.000 2.630 82 E HA 0.246 4.597 4.350 0.000 0.000 0.218 82 E C -0.595 176.025 176.600 0.033 0.000 0.977 82 E CA -0.353 56.056 56.400 0.016 0.000 1.038 82 E CB 0.455 30.164 29.700 0.015 0.000 1.051 82 E HN 0.438 nan 8.360 nan 0.000 0.487 83 L N 3.827 125.084 121.223 0.058 0.000 2.380 83 L HA 0.206 4.546 4.340 0.000 0.000 0.273 83 L C -1.858 175.069 176.870 0.096 0.000 1.138 83 L CA -1.641 53.257 54.840 0.096 0.000 0.832 83 L CB 0.079 42.244 42.059 0.176 0.000 1.124 83 L HN -0.141 nan 8.230 nan 0.000 0.454 84 P HA 0.183 nan 4.420 nan 0.000 0.276 84 P C -0.493 176.880 177.300 0.123 0.000 1.264 84 P CA -0.262 62.883 63.100 0.076 0.000 0.769 84 P CB 0.546 32.277 31.700 0.052 0.000 0.840 85 R N 4.473 125.050 120.500 0.129 0.000 2.234 85 R HA 0.500 4.840 4.340 0.000 0.000 0.324 85 R C -2.150 174.215 176.300 0.108 0.000 1.054 85 R CA -1.249 54.965 56.100 0.189 0.000 0.912 85 R CB -1.166 29.242 30.300 0.179 0.000 1.030 85 R HN 0.482 nan 8.270 nan 0.000 0.455 86 P HA 0.454 nan 4.420 nan 0.000 0.278 86 P C -0.260 177.071 177.300 0.051 0.000 1.258 86 P CA -0.736 62.398 63.100 0.058 0.000 0.811 86 P CB 0.607 32.333 31.700 0.043 0.000 1.063 87 K N -0.064 120.357 120.400 0.034 0.000 2.382 87 K HA 0.462 4.782 4.320 0.000 0.000 0.275 87 K C 1.000 177.616 176.600 0.027 0.000 1.009 87 K CA 0.066 56.370 56.287 0.028 0.000 0.970 87 K CB -1.232 31.279 32.500 0.019 0.000 0.934 87 K HN 1.063 nan 8.250 nan 0.000 0.479 88 G N 1.040 109.855 108.800 0.026 0.000 2.370 88 G HA2 -0.074 3.886 3.960 0.000 0.000 0.293 88 G HA3 -0.074 3.886 3.960 0.000 0.000 0.293 88 G C -0.067 174.847 174.900 0.024 0.000 0.992 88 G CA 0.245 45.359 45.100 0.023 0.000 1.247 88 G HN 1.252 nan 8.290 nan 0.000 0.505 89 L N -0.133 121.111 121.223 0.035 0.000 2.360 89 L HA 0.409 4.749 4.340 0.000 0.000 0.276 89 L C 1.327 178.208 176.870 0.018 0.000 1.121 89 L CA 0.494 55.353 54.840 0.031 0.000 0.845 89 L CB 0.948 43.043 42.059 0.059 0.000 1.143 89 L HN 0.500 nan 8.230 nan 0.000 0.452 90 Q N 2.912 122.715 119.800 0.005 0.000 2.373 90 Q HA 0.176 4.516 4.340 0.000 0.000 0.210 90 Q C -0.065 175.930 176.000 -0.008 0.000 0.913 90 Q CA 0.272 56.076 55.803 0.001 0.000 0.911 90 Q CB 0.652 29.390 28.738 0.000 0.000 1.040 90 Q HN 0.526 nan 8.270 nan 0.000 0.521 91 R N 0.566 121.052 120.500 -0.022 0.000 2.548 91 R HA 0.407 4.748 4.340 0.000 0.000 0.280 91 R C -2.331 173.921 176.300 -0.081 0.000 1.061 91 R CA -0.507 55.572 56.100 -0.036 0.000 0.915 91 R CB 1.224 31.509 30.300 -0.026 0.000 1.210 91 R HN 0.017 nan 8.270 nan 0.000 0.442 92 L N 4.882 126.048 121.223 -0.095 0.000 2.325 92 L HA 0.685 5.025 4.340 0.000 0.000 0.281 92 L C -1.872 174.934 176.870 -0.106 0.000 1.004 92 L CA -0.769 53.966 54.840 -0.176 0.000 0.823 92 L CB 1.612 43.538 42.059 -0.222 0.000 1.236 92 L HN 0.720 nan 8.230 nan 0.000 0.415 93 L N 6.233 127.391 121.223 -0.109 0.000 2.406 93 L HA 0.602 4.942 4.340 0.000 0.000 0.270 93 L C -1.816 175.033 176.870 -0.036 0.000 0.982 93 L CA -0.448 54.364 54.840 -0.046 0.000 0.843 93 L CB 1.652 43.693 42.059 -0.030 0.000 1.225 93 L HN 0.678 nan 8.230 nan 0.000 0.412 94 L N 6.568 127.794 121.223 0.005 0.000 2.298 94 L HA 0.653 4.993 4.340 0.000 0.000 0.284 94 L C -1.184 175.734 176.870 0.080 0.000 1.013 94 L CA 0.005 54.868 54.840 0.038 0.000 0.824 94 L CB 1.163 43.258 42.059 0.060 0.000 1.221 94 L HN 0.569 nan 8.230 nan 0.000 0.418 95 I N 5.385 125.993 120.570 0.064 0.000 2.359 95 I HA 0.314 4.484 4.170 0.000 0.000 0.284 95 I C -0.213 175.950 176.117 0.077 0.000 1.018 95 I CA -0.400 60.948 61.300 0.079 0.000 1.173 95 I CB 0.781 38.816 38.000 0.059 0.000 1.326 95 I HN 0.549 nan 8.210 nan 0.000 0.462 96 N N 5.416 124.164 118.700 0.079 0.000 2.508 96 N HA 0.019 4.759 4.740 0.000 0.000 0.253 96 N C 0.516 176.043 175.510 0.027 0.000 1.145 96 N CA 0.191 53.264 53.050 0.038 0.000 0.973 96 N CB 0.668 39.150 38.487 -0.008 0.000 1.305 96 N HN 0.609 nan 8.380 nan 0.000 0.506 97 N N 1.623 120.356 118.700 0.055 0.000 2.482 97 N HA 0.035 4.775 4.740 0.000 0.000 0.179 97 N C 0.203 175.749 175.510 0.059 0.000 1.039 97 N CA -0.117 52.988 53.050 0.090 0.000 0.884 97 N CB 0.232 38.807 38.487 0.147 0.000 1.113 97 N HN 0.396 nan 8.380 nan 0.000 0.440 98 A N -0.224 122.617 122.820 0.034 0.000 2.565 98 A HA 0.503 4.823 4.320 0.000 0.000 0.237 98 A C 0.597 178.178 177.584 -0.005 0.000 1.053 98 A CA 0.760 52.806 52.037 0.015 0.000 0.755 98 A CB -0.596 18.405 19.000 0.003 0.000 0.980 98 A HN 0.493 nan 8.150 nan 0.000 0.506 99 G N 0.128 108.927 108.800 -0.003 0.000 2.576 99 G HA2 0.657 4.617 3.960 0.000 0.000 0.290 99 G HA3 0.657 4.617 3.960 0.000 0.000 0.290 99 G C -0.782 174.120 174.900 0.004 0.000 1.442 99 G CA 0.194 45.287 45.100 -0.012 0.000 0.792 99 G HN 1.780 nan 8.290 nan 0.000 0.491 100 S N -0.742 114.966 115.700 0.014 0.000 2.569 100 S HA 0.583 5.053 4.470 0.000 0.000 0.280 100 S C 0.422 175.159 174.600 0.229 0.000 1.111 100 S CA -0.637 57.601 58.200 0.062 0.000 0.887 100 S CB 2.006 65.222 63.200 0.027 0.000 1.095 100 S HN 1.045 nan 8.310 nan 0.000 0.476 101 L N 2.420 123.672 121.223 0.048 0.000 2.179 101 L HA 0.457 4.797 4.340 0.000 0.000 0.208 101 L C 1.192 178.039 176.870 -0.038 0.000 1.096 101 L CA 2.275 57.021 54.840 -0.158 0.000 0.779 101 L CB -1.044 40.729 42.059 -0.477 0.000 0.922 101 L HN 1.440 nan 8.230 nan 0.000 0.443 102 G N -0.523 108.307 108.800 0.050 0.000 2.795 102 G HA2 -0.255 3.705 3.960 0.000 0.000 0.664 102 G HA3 -0.255 3.705 3.960 0.000 0.000 0.664 102 G C -0.794 174.006 174.900 -0.165 0.000 1.381 102 G CA -0.179 44.867 45.100 -0.090 0.000 0.853 102 G HN 0.225 nan 8.290 nan 0.000 0.545 103 D N 0.432 120.733 120.400 -0.165 0.000 2.359 103 D HA 0.305 4.945 4.640 0.000 0.000 0.250 103 D C 1.784 178.008 176.300 -0.125 0.000 1.264 103 D CA 0.456 54.380 54.000 -0.127 0.000 0.911 103 D CB 0.658 41.397 40.800 -0.101 0.000 1.056 103 D HN 1.136 nan 8.370 nan 0.000 0.499 104 V N 1.761 121.600 119.914 -0.124 0.000 3.633 104 V HA 0.037 4.157 4.120 0.000 0.000 0.283 104 V C 1.574 177.683 176.094 0.025 0.000 1.305 104 V CA 0.717 62.983 62.300 -0.057 0.000 1.153 104 V CB -0.478 31.254 31.823 -0.151 0.000 0.950 104 V HN 0.449 nan 8.190 nan 0.000 0.432 105 S N -0.635 115.061 115.700 -0.007 0.000 2.558 105 S HA 0.337 4.807 4.470 0.000 0.000 0.217 105 S C 0.926 175.535 174.600 0.015 0.000 0.975 105 S CA 0.560 58.766 58.200 0.010 0.000 0.912 105 S CB -0.436 62.759 63.200 -0.007 0.000 0.776 105 S HN 0.987 nan 8.310 nan 0.000 0.526 106 K N 1.099 121.503 120.400 0.006 0.000 2.207 106 K HA 0.747 5.067 4.320 0.000 0.000 0.255 106 K C 0.350 176.972 176.600 0.036 0.000 0.941 106 K CA -0.427 55.865 56.287 0.008 0.000 0.825 106 K CB 0.609 33.096 32.500 -0.022 0.000 1.119 106 K HN 0.401 nan 8.250 nan 0.000 0.430 107 G N -0.292 108.542 108.800 0.055 0.000 2.651 107 G HA2 0.376 4.336 3.960 0.000 0.000 0.260 107 G HA3 0.376 4.336 3.960 0.000 0.000 0.260 107 G C 0.691 175.663 174.900 0.119 0.000 1.216 107 G CA -0.139 45.022 45.100 0.103 0.000 0.913 107 G HN 0.806 nan 8.290 nan 0.000 0.535 108 F N 0.209 120.177 119.950 0.031 0.000 2.120 108 F HA -0.199 4.328 4.527 0.000 0.000 0.300 108 F C 2.650 178.462 175.800 0.019 0.000 1.095 108 F CA 1.860 59.877 58.000 0.028 0.000 1.249 108 F CB 0.009 39.030 39.000 0.035 0.000 0.995 108 F HN 0.097 nan 8.300 nan 0.000 0.480 109 V N 0.135 120.220 119.914 0.285 0.000 2.568 109 V HA -0.297 3.823 4.120 0.000 0.000 0.253 109 V C 1.353 177.477 176.094 0.049 0.000 1.072 109 V CA 2.215 64.623 62.300 0.180 0.000 1.084 109 V CB -0.616 31.291 31.823 0.140 0.000 0.676 109 V HN 0.366 nan 8.190 nan 0.000 0.469 110 D N -0.488 119.917 120.400 0.008 0.000 2.349 110 D HA 0.137 4.777 4.640 0.000 0.000 0.214 110 D C 0.945 177.199 176.300 -0.077 0.000 1.063 110 D CA 0.114 54.099 54.000 -0.025 0.000 0.847 110 D CB 0.263 41.056 40.800 -0.012 0.000 0.933 110 D HN 0.353 nan 8.370 nan 0.000 0.513 111 L N 2.013 123.146 121.223 -0.149 0.000 2.416 111 L HA 0.043 4.383 4.340 0.000 0.000 0.243 111 L C 1.275 178.048 176.870 -0.162 0.000 1.373 111 L CA -0.060 54.658 54.840 -0.203 0.000 1.227 111 L CB -0.336 41.514 42.059 -0.348 0.000 1.428 111 L HN -0.070 nan 8.230 nan 0.000 0.425 112 S N -2.897 112.744 115.700 -0.098 0.000 2.539 112 S HA 0.050 4.520 4.470 0.000 0.000 0.221 112 S C 0.533 175.104 174.600 -0.049 0.000 0.987 112 S CA -0.550 57.613 58.200 -0.062 0.000 0.929 112 S CB 0.184 63.363 63.200 -0.035 0.000 0.832 112 S HN 0.417 nan 8.310 nan 0.000 0.492 113 D N 3.067 123.430 120.400 -0.063 0.000 2.422 113 D HA 0.232 4.872 4.640 0.000 0.000 0.227 113 D C 1.255 177.524 176.300 -0.051 0.000 1.190 113 D CA 0.176 54.146 54.000 -0.050 0.000 0.905 113 D CB 1.419 42.186 40.800 -0.055 0.000 1.034 113 D HN 0.355 nan 8.370 nan 0.000 0.507 114 S N 1.766 117.451 115.700 -0.025 0.000 2.402 114 S HA -0.206 4.264 4.470 0.000 0.000 0.229 114 S C 1.946 176.544 174.600 -0.004 0.000 1.021 114 S CA 1.594 59.791 58.200 -0.005 0.000 0.974 114 S CB -0.473 62.739 63.200 0.019 0.000 0.800 114 S HN 0.558 nan 8.310 nan 0.000 0.484 115 T N -0.486 114.063 114.554 -0.009 0.000 2.857 115 T HA -0.097 4.253 4.350 0.000 0.000 0.266 115 T C 1.972 176.656 174.700 -0.026 0.000 1.048 115 T CA 1.195 63.292 62.100 -0.005 0.000 1.139 115 T CB -0.676 68.191 68.868 -0.002 0.000 0.874 115 T HN 0.489 nan 8.240 nan 0.000 0.455 116 Q N 0.399 120.171 119.800 -0.047 0.000 2.124 116 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 116 Q C 2.362 178.291 176.000 -0.118 0.000 0.977 116 Q CA 1.583 57.345 55.803 -0.069 0.000 0.850 116 Q CB -0.225 28.467 28.738 -0.077 0.000 0.901 116 Q HN 0.535 nan 8.270 nan 0.000 0.429 117 V N 1.652 121.472 119.914 -0.157 0.000 2.379 117 V HA -0.226 3.894 4.120 0.000 0.000 0.245 117 V C 2.008 177.887 176.094 -0.359 0.000 1.044 117 V CA 1.682 63.796 62.300 -0.310 0.000 1.036 117 V CB -0.651 31.039 31.823 -0.222 0.000 0.664 117 V HN 0.401 nan 8.190 nan 0.000 0.453 118 N N 1.001 119.653 118.700 -0.080 0.000 2.104 118 N HA -0.157 4.583 4.740 0.000 0.000 0.190 118 N C 1.637 177.170 175.510 0.038 0.000 1.024 118 N CA 1.460 54.557 53.050 0.077 0.000 0.853 118 N CB -0.527 38.025 38.487 0.107 0.000 1.008 118 N HN 0.476 nan 8.380 nan 0.000 0.424 119 N N 0.307 118.997 118.700 -0.017 0.000 2.166 119 N HA -0.159 4.581 4.740 0.000 0.000 0.186 119 N C 1.661 177.145 175.510 -0.044 0.000 1.019 119 N CA 0.530 53.571 53.050 -0.015 0.000 0.856 119 N CB -0.601 37.875 38.487 -0.018 0.000 0.993 119 N HN 0.400 nan 8.380 nan 0.000 0.426 120 Y N 0.091 120.243 120.300 -0.248 0.000 2.181 120 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 120 Y C 1.876 177.680 175.900 -0.159 0.000 1.146 120 Y CA 1.570 59.488 58.100 -0.303 0.000 1.164 120 Y CB -0.438 37.699 38.460 -0.538 0.000 0.982 120 Y HN 0.090 nan 8.280 nan 0.000 0.515 121 W N -0.418 120.934 121.300 0.088 0.000 2.381 121 W HA -0.133 4.527 4.660 0.000 0.000 0.301 121 W C 2.661 179.147 176.519 -0.055 0.000 1.205 121 W CA 0.660 58.015 57.345 0.017 0.000 1.285 121 W CB -0.667 28.831 29.460 0.062 0.000 1.133 121 W HN 0.078 nan 8.180 nan 0.000 0.521 122 A N 0.676 123.597 122.820 0.168 0.000 1.892 122 A HA -0.240 4.080 4.320 0.000 0.000 0.218 122 A C 1.949 179.538 177.584 0.008 0.000 1.188 122 A CA 1.983 54.067 52.037 0.078 0.000 0.631 122 A CB -0.993 18.039 19.000 0.053 0.000 0.822 122 A HN 0.314 nan 8.150 nan 0.000 0.447 123 L N -0.001 121.181 121.223 -0.068 0.000 2.023 123 L HA -0.041 4.299 4.340 0.000 0.000 0.205 123 L C 1.684 178.477 176.870 -0.130 0.000 1.073 123 L CA 2.242 57.015 54.840 -0.111 0.000 0.745 123 L CB -0.681 41.276 42.059 -0.171 0.000 0.900 123 L HN 0.366 nan 8.230 nan 0.000 0.435 124 N N -1.154 117.416 118.700 -0.217 0.000 2.415 124 N HA 0.047 4.787 4.740 0.000 0.000 0.176 124 N C 1.604 177.085 175.510 -0.049 0.000 1.042 124 N CA 1.058 53.991 53.050 -0.195 0.000 0.902 124 N CB 0.597 38.836 38.487 -0.414 0.000 0.986 124 N HN 0.390 nan 8.380 nan 0.000 0.447 125 L N -0.352 120.889 121.223 0.029 0.000 2.541 125 L HA 0.110 4.450 4.340 0.000 0.000 0.187 125 L C 2.034 178.929 176.870 0.042 0.000 1.098 125 L CA 0.531 55.403 54.840 0.052 0.000 0.846 125 L CB -0.638 41.478 42.059 0.095 0.000 1.151 125 L HN -0.085 nan 8.230 nan 0.000 0.492 126 T N 0.142 114.730 114.554 0.058 0.000 2.708 126 T HA -0.166 4.184 4.350 0.000 0.000 0.266 126 T C 2.086 176.812 174.700 0.042 0.000 1.037 126 T CA 1.833 63.964 62.100 0.052 0.000 1.146 126 T CB -0.214 68.690 68.868 0.061 0.000 0.865 126 T HN 0.455 nan 8.240 nan 0.000 0.435 127 S N 2.824 118.541 115.700 0.029 0.000 2.356 127 S HA -0.210 4.260 4.470 0.000 0.000 0.223 127 S C 2.247 176.870 174.600 0.038 0.000 1.032 127 S CA 1.758 59.974 58.200 0.027 0.000 1.005 127 S CB -0.697 62.509 63.200 0.010 0.000 0.867 127 S HN 0.615 nan 8.310 nan 0.000 0.449 128 M N 1.159 120.777 119.600 0.031 0.000 2.159 128 M HA 0.185 4.665 4.480 0.000 0.000 0.263 128 M C 1.994 178.361 176.300 0.111 0.000 1.063 128 M CA 1.414 56.744 55.300 0.050 0.000 1.110 128 M CB -0.920 31.674 32.600 -0.010 0.000 1.374 128 M HN 0.318 nan 8.290 nan 0.000 0.411 129 L N 0.658 121.941 121.223 0.099 0.000 1.988 129 L HA -0.072 4.268 4.340 0.000 0.000 0.207 129 L C 2.205 179.135 176.870 0.101 0.000 1.071 129 L CA 1.813 56.728 54.840 0.125 0.000 0.744 129 L CB -1.165 40.948 42.059 0.090 0.000 0.893 129 L HN 0.601 nan 8.230 nan 0.000 0.433 130 C N -0.491 118.853 119.300 0.073 0.000 2.413 130 C HA -0.150 4.310 4.460 0.000 0.000 0.276 130 C C 2.824 177.854 174.990 0.067 0.000 1.248 130 C CA 0.896 59.950 59.018 0.060 0.000 1.742 130 C CB -1.185 26.583 27.740 0.047 0.000 2.017 130 C HN 0.636 nan 8.230 nan 0.000 0.481 131 L N 0.477 121.744 121.223 0.074 0.000 1.989 131 L HA -0.217 4.123 4.340 0.000 0.000 0.211 131 L C 2.739 179.667 176.870 0.096 0.000 1.071 131 L CA 2.081 56.969 54.840 0.080 0.000 0.749 131 L CB -0.705 41.401 42.059 0.079 0.000 0.890 131 L HN 0.397 nan 8.230 nan 0.000 0.431 132 T N -1.037 113.592 114.554 0.124 0.000 2.674 132 T HA -0.194 4.156 4.350 0.000 0.000 0.265 132 T C 2.011 176.755 174.700 0.073 0.000 1.039 132 T CA 1.700 63.875 62.100 0.124 0.000 1.150 132 T CB -0.365 68.625 68.868 0.203 0.000 0.864 132 T HN 0.608 nan 8.240 nan 0.000 0.427 133 S N 2.086 117.826 115.700 0.067 0.000 2.382 133 S HA -0.119 4.351 4.470 0.000 0.000 0.228 133 S C 2.269 176.897 174.600 0.048 0.000 1.027 133 S CA 1.487 59.712 58.200 0.043 0.000 0.991 133 S CB -0.626 62.597 63.200 0.040 0.000 0.823 133 S HN 0.605 nan 8.310 nan 0.000 0.469 134 S N 0.677 116.412 115.700 0.058 0.000 2.470 134 S HA 0.157 4.627 4.470 0.000 0.000 0.225 134 S C 1.723 176.376 174.600 0.089 0.000 1.006 134 S CA 0.495 58.730 58.200 0.058 0.000 0.934 134 S CB -0.531 62.698 63.200 0.049 0.000 0.778 134 S HN 0.336 nan 8.310 nan 0.000 0.517 135 V N 2.046 122.030 119.914 0.117 0.000 2.358 135 V HA -0.017 4.103 4.120 0.000 0.000 0.246 135 V C 2.407 178.632 176.094 0.219 0.000 1.047 135 V CA 1.556 63.971 62.300 0.192 0.000 1.035 135 V CB -0.648 31.258 31.823 0.139 0.000 0.658 135 V HN 0.487 nan 8.190 nan 0.000 0.452 136 L N -0.498 120.798 121.223 0.121 0.000 2.217 136 L HA -0.122 4.218 4.340 0.000 0.000 0.211 136 L C 2.443 179.362 176.870 0.082 0.000 1.107 136 L CA 1.338 56.236 54.840 0.097 0.000 0.783 136 L CB -0.442 41.638 42.059 0.036 0.000 0.919 136 L HN 0.273 nan 8.230 nan 0.000 0.442 137 K N 0.303 120.738 120.400 0.059 0.000 2.116 137 K HA -0.046 4.274 4.320 0.000 0.000 0.203 137 K C 2.172 178.766 176.600 -0.010 0.000 1.052 137 K CA 0.994 57.294 56.287 0.022 0.000 0.952 137 K CB 0.019 32.526 32.500 0.012 0.000 0.729 137 K HN 0.220 nan 8.250 nan 0.000 0.446 138 A N 0.206 123.020 122.820 -0.010 0.000 1.930 138 A HA -0.004 4.316 4.320 0.000 0.000 0.217 138 A C 0.368 177.708 177.584 -0.405 0.000 1.175 138 A CA 0.879 52.803 52.037 -0.189 0.000 0.627 138 A CB -0.153 18.745 19.000 -0.171 0.000 0.815 138 A HN 0.236 nan 8.150 nan 0.000 0.443 139 F N 1.201 121.153 119.950 0.003 0.000 2.363 139 F HA 0.356 4.883 4.527 -0.000 0.000 0.366 139 F C -2.293 173.506 175.800 -0.002 0.000 1.083 139 F CA -2.828 55.173 58.000 0.002 0.000 1.176 139 F CB 1.152 40.154 39.000 0.004 0.000 1.432 139 F HN 0.055 nan 8.300 nan 0.000 0.482 140 P HA 0.201 nan 4.420 nan 0.000 0.276 140 P C -0.173 177.166 177.300 0.064 0.000 1.261 140 P CA -0.211 62.925 63.100 0.059 0.000 0.800 140 P CB 0.515 32.225 31.700 0.017 0.000 1.066 141 D N -0.568 119.856 120.400 0.040 0.000 2.571 141 D HA 0.279 4.919 4.640 0.000 0.000 0.231 141 D C 0.198 176.515 176.300 0.029 0.000 1.133 141 D CA 0.544 54.562 54.000 0.030 0.000 0.862 141 D CB -0.099 40.711 40.800 0.015 0.000 1.179 141 D HN 0.412 nan 8.370 nan 0.000 0.474 142 S N 1.458 117.176 115.700 0.030 0.000 2.535 142 S HA 0.620 5.090 4.470 0.000 0.000 0.272 142 S C -2.970 171.642 174.600 0.020 0.000 1.149 142 S CA -0.935 57.282 58.200 0.028 0.000 0.888 142 S CB 1.823 65.050 63.200 0.044 0.000 1.110 142 S HN 0.401 nan 8.310 nan 0.000 0.463 143 P HA 0.282 nan 4.420 nan 0.000 0.265 143 P C 0.847 178.154 177.300 0.010 0.000 1.193 143 P CA 1.257 64.362 63.100 0.009 0.000 0.765 143 P CB 0.229 31.933 31.700 0.008 0.000 0.823 144 G N 1.671 110.474 108.800 0.006 0.000 2.175 144 G HA2 -0.261 3.699 3.960 0.000 0.000 0.265 144 G HA3 -0.261 3.699 3.960 0.000 0.000 0.265 144 G C -0.227 174.676 174.900 0.006 0.000 0.979 144 G CA 0.091 45.193 45.100 0.004 0.000 0.663 144 G HN 0.596 nan 8.290 nan 0.000 0.533 145 L N 1.137 122.366 121.223 0.010 0.000 2.276 145 L HA 0.636 4.976 4.340 0.000 0.000 0.286 145 L C -0.124 176.748 176.870 0.004 0.000 1.024 145 L CA -1.465 53.382 54.840 0.012 0.000 0.826 145 L CB 1.213 43.290 42.059 0.030 0.000 1.211 145 L HN 0.149 nan 8.230 nan 0.000 0.422 146 N N 5.334 124.032 118.700 -0.004 0.000 2.411 146 N HA 0.217 4.957 4.740 0.000 0.000 0.259 146 N C -0.887 174.619 175.510 -0.006 0.000 1.103 146 N CA -0.117 52.929 53.050 -0.007 0.000 0.954 146 N CB 0.646 39.127 38.487 -0.010 0.000 1.085 146 N HN 0.611 nan 8.380 nan 0.000 0.485 147 R N 2.466 122.965 120.500 -0.002 0.000 2.229 147 R HA 0.355 4.695 4.340 0.000 0.000 0.332 147 R C -0.578 175.729 176.300 0.011 0.000 0.989 147 R CA -0.485 55.614 56.100 -0.003 0.000 0.842 147 R CB 1.223 31.526 30.300 0.006 0.000 1.119 147 R HN 0.395 nan 8.270 nan 0.000 0.456 148 T N 2.500 117.066 114.554 0.021 0.000 2.841 148 T HA 0.345 4.695 4.350 0.000 0.000 0.285 148 T C -0.391 174.345 174.700 0.060 0.000 0.991 148 T CA -0.749 61.391 62.100 0.067 0.000 0.966 148 T CB 1.728 70.662 68.868 0.110 0.000 0.962 148 T HN 0.409 nan 8.240 nan 0.000 0.438 149 V N 1.073 121.030 119.914 0.071 0.000 2.555 149 V HA 0.941 5.061 4.120 0.000 0.000 0.302 149 V C -0.674 175.580 176.094 0.267 0.000 1.038 149 V CA -0.810 61.559 62.300 0.116 0.000 0.887 149 V CB 1.649 33.457 31.823 -0.024 0.000 0.991 149 V HN 0.608 nan 8.190 nan 0.000 0.434 150 V N 3.949 124.052 119.914 0.316 0.000 2.540 150 V HA 0.523 4.643 4.120 0.000 0.000 0.302 150 V C -0.426 175.789 176.094 0.202 0.000 1.035 150 V CA -0.430 62.020 62.300 0.249 0.000 0.873 150 V CB 1.742 33.628 31.823 0.106 0.000 0.992 150 V HN 1.093 nan 8.190 nan 0.000 0.428 151 N N 4.857 123.571 118.700 0.022 0.000 2.424 151 N HA 0.375 5.115 4.740 0.000 0.000 0.271 151 N C -0.770 174.677 175.510 -0.106 0.000 0.985 151 N CA -0.547 52.326 53.050 -0.294 0.000 0.921 151 N CB 0.979 38.962 38.487 -0.840 0.000 1.149 151 N HN 0.464 nan 8.380 nan 0.000 0.492 152 I N 2.447 122.981 120.570 -0.061 0.000 2.421 152 I HA 0.116 4.286 4.170 0.000 0.000 0.291 152 I C 1.025 177.082 176.117 -0.101 0.000 1.089 152 I CA 0.159 61.441 61.300 -0.029 0.000 1.354 152 I CB -0.375 37.637 38.000 0.021 0.000 1.413 152 I HN 0.541 nan 8.210 nan 0.000 0.513 153 S N 4.671 120.294 115.700 -0.128 0.000 2.561 153 S HA 0.710 5.180 4.470 0.000 0.000 0.282 153 S C -0.050 174.508 174.600 -0.070 0.000 1.123 153 S CA -0.286 57.857 58.200 -0.094 0.000 1.011 153 S CB 1.478 64.643 63.200 -0.060 0.000 1.244 153 S HN 0.708 nan 8.310 nan 0.000 0.503 154 S N -0.974 114.757 115.700 0.052 0.000 2.587 154 S HA 0.353 4.823 4.470 0.000 0.000 0.269 154 S C 0.030 174.773 174.600 0.239 0.000 1.154 154 S CA -0.474 57.796 58.200 0.117 0.000 0.824 154 S CB 0.834 64.130 63.200 0.161 0.000 1.118 154 S HN 0.673 nan 8.310 nan 0.000 0.462 155 L N 2.581 123.956 121.223 0.254 0.000 2.187 155 L HA 0.032 4.372 4.340 0.000 0.000 0.213 155 L C 2.148 179.195 176.870 0.294 0.000 1.100 155 L CA 2.245 57.252 54.840 0.278 0.000 0.765 155 L CB -0.792 41.446 42.059 0.297 0.000 0.904 155 L HN 0.825 nan 8.230 nan 0.000 0.437 156 C N -0.605 118.918 119.300 0.371 0.000 2.449 156 C HA 0.047 4.507 4.460 0.000 0.000 0.283 156 C C 2.879 177.974 174.990 0.175 0.000 1.453 156 C CA 0.390 59.652 59.018 0.405 0.000 1.779 156 C CB -1.908 26.182 27.740 0.583 0.000 1.779 156 C HN 0.703 nan 8.230 nan 0.000 0.546 157 A N 0.303 123.179 122.820 0.093 0.000 2.015 157 A HA 0.025 4.345 4.320 0.000 0.000 0.219 157 A C 1.951 179.512 177.584 -0.039 0.000 1.163 157 A CA 1.315 53.363 52.037 0.017 0.000 0.646 157 A CB -0.248 18.773 19.000 0.034 0.000 0.806 157 A HN 0.643 nan 8.150 nan 0.000 0.448 158 L N -2.460 118.725 121.223 -0.063 0.000 2.537 158 L HA 0.226 4.566 4.340 0.000 0.000 0.224 158 L C 0.791 177.612 176.870 -0.082 0.000 1.065 158 L CA 0.059 54.833 54.840 -0.109 0.000 0.860 158 L CB 0.233 42.180 42.059 -0.185 0.000 1.086 158 L HN 0.271 nan 8.230 nan 0.000 0.482 159 Q N 1.333 121.097 119.800 -0.060 0.000 2.325 159 Q HA 0.392 4.732 4.340 0.000 0.000 0.270 159 Q C -2.585 173.211 176.000 -0.340 0.000 1.020 159 Q CA -2.246 53.427 55.803 -0.218 0.000 0.785 159 Q CB 2.185 30.779 28.738 -0.241 0.000 1.259 159 Q HN -0.173 nan 8.270 nan 0.000 0.452 160 P HA 0.216 nan 4.420 nan 0.000 0.275 160 P C -1.127 175.764 177.300 -0.681 0.000 1.228 160 P CA 0.085 63.006 63.100 -0.299 0.000 0.786 160 P CB 0.546 32.133 31.700 -0.187 0.000 0.927 161 F N 0.209 120.140 119.950 -0.031 0.000 2.569 161 F HA 0.324 4.851 4.527 -0.000 0.000 0.312 161 F C 0.840 176.532 175.800 -0.181 0.000 1.109 161 F CA -1.127 56.743 58.000 -0.217 0.000 0.919 161 F CB 1.984 40.654 39.000 -0.550 0.000 1.211 161 F HN 0.030 nan 8.300 nan 0.000 0.446 162 K N 1.483 121.876 120.400 -0.012 0.000 2.504 162 K HA 0.219 4.539 4.320 0.000 0.000 0.278 162 K C 0.992 177.616 176.600 0.041 0.000 1.025 162 K CA 1.281 57.571 56.287 0.005 0.000 1.093 162 K CB -0.055 32.434 32.500 -0.018 0.000 0.873 162 K HN 1.014 nan 8.250 nan 0.000 0.483 163 G N 2.826 111.732 108.800 0.177 0.000 2.179 163 G HA2 -0.200 3.760 3.960 0.000 0.000 0.260 163 G HA3 -0.200 3.760 3.960 0.000 0.000 0.260 163 G C -0.292 174.906 174.900 0.497 0.000 0.977 163 G CA -0.131 45.141 45.100 0.288 0.000 0.641 163 G HN 0.674 nan 8.290 nan 0.000 0.533 164 W N 0.890 122.267 121.300 0.129 0.000 2.764 164 W HA 0.755 5.415 4.660 0.000 0.000 0.427 164 W C 1.629 178.248 176.519 0.167 0.000 0.896 164 W CA -0.685 56.745 57.345 0.141 0.000 2.307 164 W CB -0.570 29.020 29.460 0.216 0.000 1.192 164 W HN 0.417 nan 8.180 nan 0.000 0.731 165 A N 0.249 123.263 122.820 0.323 0.000 1.873 165 A HA -0.218 4.102 4.320 0.000 0.000 0.218 165 A C 2.011 179.709 177.584 0.192 0.000 1.193 165 A CA 1.628 53.831 52.037 0.278 0.000 0.629 165 A CB -0.598 18.581 19.000 0.298 0.000 0.826 165 A HN 0.299 nan 8.150 nan 0.000 0.447 166 L N -2.495 118.718 121.223 -0.018 0.000 2.046 166 L HA -0.188 4.152 4.340 0.000 0.000 0.208 166 L C 2.632 179.501 176.870 -0.001 0.000 1.077 166 L CA 1.831 56.520 54.840 -0.251 0.000 0.747 166 L CB -0.639 40.837 42.059 -0.972 0.000 0.896 166 L HN 0.588 nan 8.230 nan 0.000 0.432 167 Y N 0.094 120.357 120.300 -0.062 0.000 2.114 167 Y HA -0.301 4.249 4.550 0.000 0.000 0.284 167 Y C 2.733 178.777 175.900 0.240 0.000 1.143 167 Y CA 1.582 59.763 58.100 0.135 0.000 1.135 167 Y CB -0.556 37.904 38.460 -0.000 0.000 0.980 167 Y HN 0.151 nan 8.280 nan 0.000 0.499 168 C N 0.086 119.582 119.300 0.327 0.000 2.432 168 C HA -0.158 4.302 4.460 0.000 0.000 0.277 168 C C 3.056 178.143 174.990 0.161 0.000 1.249 168 C CA 1.219 60.380 59.018 0.239 0.000 1.725 168 C CB -1.768 26.160 27.740 0.312 0.000 2.028 168 C HN 0.725 nan 8.230 nan 0.000 0.477 169 A N 0.805 123.766 122.820 0.234 0.000 1.902 169 A HA 0.030 4.350 4.320 0.000 0.000 0.217 169 A C 2.414 180.138 177.584 0.233 0.000 1.181 169 A CA 2.190 54.371 52.037 0.239 0.000 0.623 169 A CB -1.330 17.891 19.000 0.369 0.000 0.818 169 A HN 0.559 nan 8.150 nan 0.000 0.443 170 G N -0.309 108.721 108.800 0.382 0.000 2.446 170 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 170 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 170 G C 1.635 176.576 174.900 0.069 0.000 1.168 170 G CA 1.180 46.480 45.100 0.333 0.000 0.771 170 G HN 0.397 nan 8.290 nan 0.000 0.551 171 K N 0.883 121.255 120.400 -0.047 0.000 2.097 171 K HA 0.127 4.447 4.320 0.000 0.000 0.205 171 K C 2.875 179.456 176.600 -0.033 0.000 1.050 171 K CA 1.093 57.313 56.287 -0.111 0.000 0.938 171 K CB -0.781 31.587 32.500 -0.219 0.000 0.718 171 K HN 0.266 nan 8.250 nan 0.000 0.442 172 A N 1.402 124.223 122.820 0.002 0.000 1.902 172 A HA -0.085 4.235 4.320 0.000 0.000 0.217 172 A C 2.399 179.984 177.584 0.002 0.000 1.181 172 A CA 2.073 54.114 52.037 0.006 0.000 0.623 172 A CB -0.575 18.435 19.000 0.016 0.000 0.818 172 A HN 0.284 nan 8.150 nan 0.000 0.443 173 A N -0.227 122.591 122.820 -0.003 0.000 1.898 173 A HA -0.135 4.185 4.320 0.000 0.000 0.216 173 A C 2.225 179.803 177.584 -0.010 0.000 1.181 173 A CA 1.531 53.556 52.037 -0.020 0.000 0.620 173 A CB -0.444 18.521 19.000 -0.059 0.000 0.819 173 A HN 0.537 nan 8.150 nan 0.000 0.442 174 R N -0.327 120.154 120.500 -0.031 0.000 2.083 174 R HA -0.153 4.187 4.340 0.000 0.000 0.237 174 R C 1.796 178.056 176.300 -0.066 0.000 1.137 174 R CA 1.721 57.769 56.100 -0.088 0.000 0.951 174 R CB -0.476 29.727 30.300 -0.161 0.000 0.851 174 R HN 0.468 nan 8.270 nan 0.000 0.434 175 D N 0.020 120.410 120.400 -0.017 0.000 2.123 175 D HA -0.185 4.455 4.640 0.000 0.000 0.196 175 D C 1.700 178.065 176.300 0.107 0.000 0.992 175 D CA 1.245 55.281 54.000 0.059 0.000 0.833 175 D CB -0.044 40.805 40.800 0.081 0.000 0.954 175 D HN 0.033 nan 8.370 nan 0.000 0.455 176 M N -0.245 119.398 119.600 0.072 0.000 2.156 176 M HA 0.007 4.487 4.480 0.000 0.000 0.264 176 M C 1.691 178.056 176.300 0.110 0.000 1.067 176 M CA 1.180 56.526 55.300 0.075 0.000 1.131 176 M CB -0.320 32.302 32.600 0.036 0.000 1.368 176 M HN 0.002 nan 8.290 nan 0.000 0.416 177 L N -1.022 120.278 121.223 0.129 0.000 2.013 177 L HA -0.247 4.093 4.340 0.000 0.000 0.212 177 L C 2.198 179.253 176.870 0.307 0.000 1.073 177 L CA 1.335 56.290 54.840 0.193 0.000 0.753 177 L CB -0.802 41.388 42.059 0.218 0.000 0.890 177 L HN 0.225 nan 8.230 nan 0.000 0.432 178 F N 0.040 120.010 119.950 0.033 0.000 2.234 178 F HA -0.173 4.354 4.527 0.000 0.000 0.299 178 F C 2.686 178.516 175.800 0.050 0.000 1.087 178 F CA 0.995 59.022 58.000 0.044 0.000 1.340 178 F CB -0.626 38.403 39.000 0.049 0.000 1.031 178 F HN 0.132 nan 8.300 nan 0.000 0.500 179 Q N -0.585 119.341 119.800 0.209 0.000 2.119 179 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 179 Q C 2.365 178.410 176.000 0.075 0.000 0.972 179 Q CA 1.469 57.347 55.803 0.125 0.000 0.847 179 Q CB -0.269 28.533 28.738 0.105 0.000 0.903 179 Q HN 0.245 nan 8.270 nan 0.000 0.433 180 V N 0.878 120.835 119.914 0.071 0.000 2.307 180 V HA -0.238 3.882 4.120 0.000 0.000 0.245 180 V C 2.152 178.252 176.094 0.011 0.000 1.045 180 V CA 1.357 63.680 62.300 0.039 0.000 1.024 180 V CB -0.506 31.340 31.823 0.040 0.000 0.651 180 V HN 0.328 nan 8.190 nan 0.000 0.449 181 L N 1.221 122.436 121.223 -0.014 0.000 2.042 181 L HA -0.140 4.200 4.340 0.000 0.000 0.210 181 L C 2.438 179.266 176.870 -0.070 0.000 1.076 181 L CA 2.450 57.242 54.840 -0.081 0.000 0.749 181 L CB -0.958 40.969 42.059 -0.220 0.000 0.893 181 L HN 0.224 nan 8.230 nan 0.000 0.432 182 A N -0.592 122.202 122.820 -0.042 0.000 1.940 182 A HA -0.184 4.136 4.320 0.000 0.000 0.219 182 A C 2.296 179.881 177.584 0.000 0.000 1.176 182 A CA 2.073 54.105 52.037 -0.009 0.000 0.631 182 A CB -0.861 18.162 19.000 0.039 0.000 0.814 182 A HN 0.533 nan 8.150 nan 0.000 0.446 183 L N -1.128 120.099 121.223 0.006 0.000 2.072 183 L HA -0.146 4.194 4.340 0.000 0.000 0.205 183 L C 2.618 179.486 176.870 -0.002 0.000 1.079 183 L CA 1.444 56.288 54.840 0.007 0.000 0.752 183 L CB -0.487 41.580 42.059 0.012 0.000 0.906 183 L HN 0.487 nan 8.230 nan 0.000 0.436 184 E N -0.319 119.876 120.200 -0.008 0.000 2.107 184 E HA -0.090 4.260 4.350 0.000 0.000 0.191 184 E C 0.244 176.835 176.600 -0.015 0.000 0.982 184 E CA 0.638 57.031 56.400 -0.011 0.000 0.809 184 E CB 0.348 30.040 29.700 -0.013 0.000 0.756 184 E HN 0.290 nan 8.360 nan 0.000 0.459 185 E N 0.289 120.475 120.200 -0.024 0.000 2.916 185 E HA 0.129 4.479 4.350 0.000 0.000 0.217 185 E C -2.140 174.446 176.600 -0.022 0.000 1.100 185 E CA -1.703 54.682 56.400 -0.025 0.000 0.891 185 E CB 1.270 30.948 29.700 -0.037 0.000 1.311 185 E HN 0.091 nan 8.360 nan 0.000 0.421 186 P HA -0.079 nan 4.420 nan 0.000 0.222 186 P C 0.885 178.173 177.300 -0.019 0.000 1.147 186 P CA 0.771 63.862 63.100 -0.015 0.000 0.790 186 P CB 0.444 32.137 31.700 -0.012 0.000 0.780 187 N N -0.846 117.843 118.700 -0.017 0.000 2.515 187 N HA -0.004 4.736 4.740 0.000 0.000 0.185 187 N C 0.058 175.558 175.510 -0.016 0.000 1.109 187 N CA 0.482 53.523 53.050 -0.016 0.000 0.903 187 N CB -0.051 38.430 38.487 -0.009 0.000 0.969 187 N HN 0.081 nan 8.380 nan 0.000 0.450 188 V N 2.431 122.333 119.914 -0.020 0.000 2.394 188 V HA 0.272 4.392 4.120 0.000 0.000 0.282 188 V C 0.391 176.481 176.094 -0.007 0.000 1.031 188 V CA -0.875 61.413 62.300 -0.020 0.000 0.881 188 V CB 1.811 33.609 31.823 -0.042 0.000 0.982 188 V HN -0.005 nan 8.190 nan 0.000 0.451 189 R N 3.708 124.219 120.500 0.019 0.000 2.216 189 R HA 0.470 4.810 4.340 0.000 0.000 0.332 189 R C -0.900 175.507 176.300 0.180 0.000 1.056 189 R CA -0.281 55.866 56.100 0.078 0.000 0.901 189 R CB 1.216 31.545 30.300 0.049 0.000 1.039 189 R HN 0.473 nan 8.270 nan 0.000 0.456 190 V N 5.093 125.139 119.914 0.220 0.000 2.459 190 V HA 0.396 4.516 4.120 0.000 0.000 0.295 190 V C -0.438 175.837 176.094 0.300 0.000 1.029 190 V CA -0.939 61.463 62.300 0.170 0.000 0.874 190 V CB 1.763 33.598 31.823 0.019 0.000 0.985 190 V HN 0.488 nan 8.190 nan 0.000 0.438 191 L N 5.077 126.424 121.223 0.207 0.000 2.406 191 L HA 0.621 4.961 4.340 0.000 0.000 0.272 191 L C -0.635 176.290 176.870 0.091 0.000 0.980 191 L CA -0.151 54.669 54.840 -0.033 0.000 0.831 191 L CB 2.010 43.766 42.059 -0.504 0.000 1.253 191 L HN 0.533 nan 8.230 nan 0.000 0.406 192 N N 4.483 123.222 118.700 0.064 0.000 2.462 192 N HA 0.196 4.936 4.740 0.000 0.000 0.242 192 N C -1.651 173.799 175.510 -0.101 0.000 1.010 192 N CA -0.105 52.953 53.050 0.014 0.000 0.939 192 N CB 1.024 39.556 38.487 0.075 0.000 1.127 192 N HN 0.551 nan 8.380 nan 0.000 0.509 193 Y N 1.689 121.860 120.300 -0.216 0.000 2.328 193 Y HA 0.522 5.072 4.550 -0.000 0.000 0.337 193 Y C -0.750 175.010 175.900 -0.233 0.000 0.966 193 Y CA -1.274 56.685 58.100 -0.235 0.000 1.136 193 Y CB 1.018 39.386 38.460 -0.154 0.000 1.170 193 Y HN 0.516 nan 8.280 nan 0.000 0.470 194 A N 9.196 131.480 122.820 -0.893 0.000 2.280 194 A HA 0.446 4.766 4.320 0.000 0.000 0.320 194 A C -2.177 174.841 177.584 -0.943 0.000 1.366 194 A CA -1.622 50.010 52.037 -0.675 0.000 0.938 194 A CB 0.290 19.102 19.000 -0.315 0.000 1.157 194 A HN 0.675 nan 8.150 nan 0.000 0.536 195 P HA 0.122 nan 4.420 nan 0.000 0.236 195 P C 0.830 177.820 177.300 -0.517 0.000 1.177 195 P CA 1.409 64.063 63.100 -0.743 0.000 0.773 195 P CB 0.063 31.242 31.700 -0.869 0.000 0.878 196 G N 1.051 109.660 108.800 -0.319 0.000 2.756 196 G HA2 -0.106 3.854 3.960 0.000 0.000 0.678 196 G HA3 -0.106 3.854 3.960 0.000 0.000 0.678 196 G C -2.983 171.837 174.900 -0.134 0.000 1.349 196 G CA -0.748 44.255 45.100 -0.162 0.000 0.847 196 G HN 0.044 nan 8.290 nan 0.000 0.548 197 P HA 0.428 nan 4.420 nan 0.000 0.275 197 P C -0.028 177.229 177.300 -0.072 0.000 1.276 197 P CA 0.077 63.169 63.100 -0.014 0.000 0.782 197 P CB 0.409 32.140 31.700 0.051 0.000 0.851 198 L N 2.729 123.899 121.223 -0.088 0.000 2.334 198 L HA 0.354 4.694 4.340 0.000 0.000 0.275 198 L C 0.960 177.807 176.870 -0.038 0.000 1.036 198 L CA -0.757 54.036 54.840 -0.078 0.000 0.807 198 L CB 0.984 42.998 42.059 -0.076 0.000 1.231 198 L HN 0.198 nan 8.230 nan 0.000 0.438 199 D N 2.075 122.462 120.400 -0.021 0.000 2.600 199 D HA 0.098 4.738 4.640 0.000 0.000 0.226 199 D C -0.046 176.251 176.300 -0.004 0.000 1.119 199 D CA 0.078 54.072 54.000 -0.010 0.000 1.051 199 D CB 0.053 40.851 40.800 -0.004 0.000 1.106 199 D HN 0.650 nan 8.370 nan 0.000 0.491 200 T N -1.709 112.838 114.554 -0.012 0.000 2.858 200 T HA 0.274 4.624 4.350 0.000 0.000 0.285 200 T C 1.047 175.732 174.700 -0.024 0.000 1.052 200 T CA -0.785 61.310 62.100 -0.007 0.000 1.009 200 T CB 1.299 70.171 68.868 0.006 0.000 1.241 200 T HN -0.165 nan 8.240 nan 0.000 0.542 201 D N -0.079 120.307 120.400 -0.023 0.000 2.182 201 D HA -0.111 4.529 4.640 0.000 0.000 0.201 201 D C 1.746 178.009 176.300 -0.063 0.000 0.986 201 D CA 1.179 55.157 54.000 -0.036 0.000 0.847 201 D CB -0.146 40.637 40.800 -0.029 0.000 0.942 201 D HN 0.551 nan 8.370 nan 0.000 0.467 202 M N 0.277 119.832 119.600 -0.076 0.000 2.132 202 M HA -0.229 4.251 4.480 0.000 0.000 0.263 202 M C 2.192 178.393 176.300 -0.165 0.000 1.065 202 M CA 1.392 56.612 55.300 -0.134 0.000 1.122 202 M CB 0.108 32.624 32.600 -0.141 0.000 1.365 202 M HN -0.187 nan 8.290 nan 0.000 0.411 203 Q N 0.614 120.344 119.800 -0.116 0.000 2.096 203 Q HA -0.273 4.067 4.340 0.000 0.000 0.204 203 Q C 1.896 177.854 176.000 -0.070 0.000 0.982 203 Q CA 2.420 58.168 55.803 -0.093 0.000 0.850 203 Q CB -0.461 28.246 28.738 -0.053 0.000 0.901 203 Q HN 0.681 nan 8.270 nan 0.000 0.422 204 Q N -0.810 118.955 119.800 -0.058 0.000 2.061 204 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 204 Q C 1.982 177.949 176.000 -0.054 0.000 0.984 204 Q CA 1.598 57.375 55.803 -0.043 0.000 0.846 204 Q CB -0.274 28.444 28.738 -0.035 0.000 0.902 204 Q HN 0.464 nan 8.270 nan 0.000 0.421 205 L N 0.682 121.855 121.223 -0.083 0.000 1.989 205 L HA -0.178 4.162 4.340 0.000 0.000 0.211 205 L C 2.296 179.102 176.870 -0.107 0.000 1.071 205 L CA 2.363 57.144 54.840 -0.099 0.000 0.749 205 L CB -0.951 41.029 42.059 -0.132 0.000 0.890 205 L HN 0.302 nan 8.230 nan 0.000 0.431 206 A N -0.624 122.103 122.820 -0.154 0.000 1.908 206 A HA -0.286 4.034 4.320 0.000 0.000 0.218 206 A C 2.537 180.149 177.584 0.047 0.000 1.181 206 A CA 1.979 53.956 52.037 -0.100 0.000 0.627 206 A CB -0.708 18.187 19.000 -0.175 0.000 0.818 206 A HN 0.513 nan 8.150 nan 0.000 0.445 207 R N -0.389 120.121 120.500 0.017 0.000 2.120 207 R HA -0.128 4.213 4.340 0.000 0.000 0.234 207 R C 1.680 177.992 176.300 0.019 0.000 1.123 207 R CA 1.802 57.918 56.100 0.027 0.000 0.975 207 R CB -0.130 30.174 30.300 0.007 0.000 0.866 207 R HN 0.687 nan 8.270 nan 0.000 0.446 208 E N -1.655 118.547 120.200 0.004 0.000 2.340 208 E HA -0.014 4.336 4.350 0.000 0.000 0.198 208 E C 1.131 177.734 176.600 0.005 0.000 0.961 208 E CA 1.151 57.551 56.400 0.000 0.000 0.905 208 E CB 0.918 30.612 29.700 -0.011 0.000 0.884 208 E HN 0.427 nan 8.360 nan 0.000 0.491 209 T N -2.362 112.194 114.554 0.004 0.000 3.003 209 T HA 0.189 4.539 4.350 0.000 0.000 0.261 209 T C 0.847 175.570 174.700 0.039 0.000 1.003 209 T CA -0.414 61.688 62.100 0.005 0.000 0.917 209 T CB 0.404 69.257 68.868 -0.025 0.000 1.084 209 T HN -0.213 nan 8.240 nan 0.000 0.522 210 S N 1.969 117.723 115.700 0.090 0.000 2.552 210 S HA 0.173 4.643 4.470 0.000 0.000 0.289 210 S C 1.674 176.340 174.600 0.110 0.000 1.304 210 S CA -0.401 57.905 58.200 0.176 0.000 1.063 210 S CB 1.135 64.508 63.200 0.288 0.000 0.848 210 S HN 0.286 nan 8.310 nan 0.000 0.499 211 V N 1.601 121.583 119.914 0.114 0.000 2.295 211 V HA -0.129 3.991 4.120 0.000 0.000 0.246 211 V C 1.093 177.218 176.094 0.051 0.000 1.049 211 V CA 1.480 63.823 62.300 0.071 0.000 1.024 211 V CB -0.626 31.242 31.823 0.075 0.000 0.648 211 V HN 0.817 nan 8.190 nan 0.000 0.447 212 D N 1.200 121.629 120.400 0.048 0.000 2.346 212 D HA 0.097 4.737 4.640 0.000 0.000 0.260 212 D C -1.665 174.640 176.300 0.008 0.000 1.252 212 D CA -2.015 51.994 54.000 0.015 0.000 0.895 212 D CB 1.493 42.284 40.800 -0.016 0.000 1.097 212 D HN 0.133 nan 8.370 nan 0.000 0.489 213 P HA -0.034 nan 4.420 nan 0.000 0.226 213 P C 0.528 177.825 177.300 -0.006 0.000 1.153 213 P CA 0.494 63.596 63.100 0.004 0.000 0.777 213 P CB 0.393 32.095 31.700 0.003 0.000 0.794 214 D N -1.076 119.315 120.400 -0.015 0.000 2.149 214 D HA -0.081 4.559 4.640 0.000 0.000 0.201 214 D C 2.241 178.518 176.300 -0.039 0.000 0.972 214 D CA 1.460 55.446 54.000 -0.023 0.000 0.835 214 D CB -0.639 40.147 40.800 -0.024 0.000 0.966 214 D HN 0.086 nan 8.370 nan 0.000 0.476 215 M N 0.609 120.175 119.600 -0.056 0.000 2.099 215 M HA -0.066 4.414 4.480 0.000 0.000 0.262 215 M C 2.378 178.653 176.300 -0.042 0.000 1.067 215 M CA 1.421 56.663 55.300 -0.097 0.000 1.124 215 M CB -1.299 31.199 32.600 -0.169 0.000 1.353 215 M HN -0.071 nan 8.290 nan 0.000 0.410 216 R N 0.972 121.470 120.500 -0.003 0.000 2.096 216 R HA -0.158 4.182 4.340 0.000 0.000 0.240 216 R C 2.761 179.062 176.300 0.001 0.000 1.139 216 R CA 2.512 58.621 56.100 0.015 0.000 0.952 216 R CB -0.751 29.561 30.300 0.020 0.000 0.854 216 R HN 0.717 nan 8.270 nan 0.000 0.436 217 K N 0.565 120.961 120.400 -0.007 0.000 2.057 217 K HA -0.066 4.254 4.320 0.000 0.000 0.207 217 K C 2.214 178.806 176.600 -0.014 0.000 1.049 217 K CA 1.645 57.927 56.287 -0.008 0.000 0.931 217 K CB -1.550 30.944 32.500 -0.009 0.000 0.714 217 K HN 0.480 nan 8.250 nan 0.000 0.440 218 G N 0.839 109.623 108.800 -0.025 0.000 2.440 218 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 218 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 218 G C 1.778 176.662 174.900 -0.028 0.000 1.154 218 G CA 1.046 46.126 45.100 -0.033 0.000 0.767 218 G HN 0.422 nan 8.290 nan 0.000 0.552 219 L N -0.400 120.810 121.223 -0.023 0.000 2.156 219 L HA -0.040 4.300 4.340 0.000 0.000 0.208 219 L C 3.071 179.942 176.870 0.001 0.000 1.095 219 L CA 0.861 55.698 54.840 -0.006 0.000 0.770 219 L CB -0.377 41.694 42.059 0.019 0.000 0.914 219 L HN 0.266 nan 8.230 nan 0.000 0.439 220 Q N 0.047 119.847 119.800 0.000 0.000 2.119 220 Q HA -0.191 4.149 4.340 0.000 0.000 0.201 220 Q C 2.513 178.514 176.000 0.001 0.000 0.972 220 Q CA 1.824 57.627 55.803 0.001 0.000 0.847 220 Q CB -0.160 28.579 28.738 0.001 0.000 0.903 220 Q HN 0.633 nan 8.270 nan 0.000 0.433 221 E N 1.226 121.425 120.200 -0.002 0.000 2.077 221 E HA -0.161 4.189 4.350 0.000 0.000 0.193 221 E C 1.743 178.345 176.600 0.004 0.000 0.989 221 E CA 1.068 57.467 56.400 -0.000 0.000 0.800 221 E CB -0.872 28.826 29.700 -0.004 0.000 0.746 221 E HN 0.344 nan 8.360 nan 0.000 0.452 222 L N -0.332 120.893 121.223 0.003 0.000 1.990 222 L HA -0.247 4.093 4.340 0.000 0.000 0.213 222 L C 2.977 179.856 176.870 0.015 0.000 1.072 222 L CA 2.294 57.141 54.840 0.011 0.000 0.755 222 L CB -0.258 41.807 42.059 0.011 0.000 0.889 222 L HN 0.344 nan 8.230 nan 0.000 0.432 223 K N -0.253 120.153 120.400 0.011 0.000 2.026 223 K HA -0.211 4.109 4.320 0.000 0.000 0.208 223 K C 2.032 178.639 176.600 0.011 0.000 1.048 223 K CA 1.541 57.834 56.287 0.010 0.000 0.929 223 K CB -0.090 32.413 32.500 0.006 0.000 0.713 223 K HN 0.321 nan 8.250 nan 0.000 0.439 224 A N 1.013 123.839 122.820 0.009 0.000 1.933 224 A HA -0.121 4.199 4.320 0.000 0.000 0.218 224 A C 2.067 179.659 177.584 0.013 0.000 1.175 224 A CA 1.536 53.579 52.037 0.009 0.000 0.628 224 A CB -0.271 18.733 19.000 0.007 0.000 0.814 224 A HN 0.168 nan 8.150 nan 0.000 0.444 225 K N -1.498 118.911 120.400 0.015 0.000 2.486 225 K HA 0.257 4.577 4.320 0.000 0.000 0.194 225 K C 1.289 177.904 176.600 0.025 0.000 1.033 225 K CA 0.685 56.983 56.287 0.019 0.000 1.004 225 K CB -0.761 31.750 32.500 0.018 0.000 0.798 225 K HN 1.628 nan 8.250 nan 0.000 0.495 226 G N -0.648 108.167 108.800 0.026 0.000 2.147 226 G HA2 -0.329 3.631 3.960 0.000 0.000 0.244 226 G HA3 -0.329 3.631 3.960 0.000 0.000 0.244 226 G C 0.701 175.627 174.900 0.044 0.000 1.005 226 G CA 0.689 45.808 45.100 0.031 0.000 0.713 226 G HN 0.643 nan 8.290 nan 0.000 0.515 227 K N -0.228 120.201 120.400 0.048 0.000 2.372 227 K HA 0.736 5.056 4.320 0.000 0.000 0.200 227 K C 1.004 177.653 176.600 0.081 0.000 1.022 227 K CA 0.502 56.834 56.287 0.074 0.000 1.125 227 K CB 0.134 32.677 32.500 0.071 0.000 0.855 227 K HN 0.603 nan 8.250 nan 0.000 0.524 228 L N 1.494 122.745 121.223 0.047 0.000 2.453 228 L HA 0.168 4.508 4.340 0.000 0.000 0.272 228 L C 0.201 177.074 176.870 0.005 0.000 1.182 228 L CA -0.727 54.129 54.840 0.027 0.000 0.858 228 L CB 1.520 43.583 42.059 0.007 0.000 1.120 228 L HN 0.033 nan 8.230 nan 0.000 0.474 229 V N 2.279 122.161 119.914 -0.053 0.000 2.508 229 V HA -0.027 4.093 4.120 0.000 0.000 0.281 229 V C 0.269 176.282 176.094 -0.135 0.000 1.041 229 V CA -0.352 61.849 62.300 -0.166 0.000 1.016 229 V CB 1.222 32.749 31.823 -0.492 0.000 0.984 229 V HN 0.687 nan 8.190 nan 0.000 0.478 230 D N 3.353 123.704 120.400 -0.082 0.000 2.450 230 D HA 0.007 4.647 4.640 0.000 0.000 0.247 230 D C 1.052 177.333 176.300 -0.032 0.000 1.162 230 D CA 0.125 54.106 54.000 -0.031 0.000 0.879 230 D CB 0.991 41.795 40.800 0.006 0.000 1.163 230 D HN 0.595 nan 8.370 nan 0.000 0.472 231 C N 3.449 122.763 119.300 0.023 0.000 2.401 231 C HA -0.179 4.281 4.460 0.000 0.000 0.276 231 C C 2.750 177.792 174.990 0.086 0.000 1.233 231 C CA 1.679 60.764 59.018 0.111 0.000 1.753 231 C CB -1.137 26.669 27.740 0.111 0.000 2.029 231 C HN 0.865 nan 8.230 nan 0.000 0.478 232 K N -0.092 120.330 120.400 0.037 0.000 2.032 232 K HA -0.155 4.165 4.320 0.000 0.000 0.209 232 K C 1.852 178.488 176.600 0.061 0.000 1.048 232 K CA 2.163 58.468 56.287 0.030 0.000 0.927 232 K CB -1.240 31.281 32.500 0.036 0.000 0.712 232 K HN 0.396 nan 8.250 nan 0.000 0.441 233 V N 0.888 120.842 119.914 0.067 0.000 2.295 233 V HA -0.243 3.877 4.120 0.000 0.000 0.246 233 V C 2.754 178.961 176.094 0.189 0.000 1.049 233 V CA 2.393 64.764 62.300 0.119 0.000 1.024 233 V CB -0.403 31.494 31.823 0.124 0.000 0.648 233 V HN 0.726 nan 8.190 nan 0.000 0.447 234 S N -0.403 115.334 115.700 0.062 0.000 2.368 234 S HA -0.165 4.305 4.470 0.000 0.000 0.225 234 S C 2.154 176.988 174.600 0.390 0.000 1.030 234 S CA 1.536 59.816 58.200 0.133 0.000 0.999 234 S CB -0.356 62.777 63.200 -0.111 0.000 0.844 234 S HN 0.612 nan 8.310 nan 0.000 0.459 235 A N 0.787 123.801 122.820 0.323 0.000 1.908 235 A HA -0.165 4.155 4.320 0.000 0.000 0.218 235 A C 2.119 179.733 177.584 0.051 0.000 1.181 235 A CA 1.759 53.854 52.037 0.097 0.000 0.627 235 A CB -0.793 18.098 19.000 -0.183 0.000 0.818 235 A HN 0.700 nan 8.150 nan 0.000 0.445 236 Q N -1.008 118.838 119.800 0.076 0.000 2.124 236 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 236 Q C 2.160 178.197 176.000 0.061 0.000 0.977 236 Q CA 1.674 57.511 55.803 0.056 0.000 0.850 236 Q CB -0.131 28.646 28.738 0.064 0.000 0.901 236 Q HN 0.572 nan 8.270 nan 0.000 0.429 237 K N 0.994 121.475 120.400 0.136 0.000 2.026 237 K HA -0.179 4.141 4.320 0.000 0.000 0.208 237 K C 1.802 178.364 176.600 -0.064 0.000 1.048 237 K CA 0.910 57.265 56.287 0.114 0.000 0.929 237 K CB -0.492 32.205 32.500 0.328 0.000 0.713 237 K HN 0.130 nan 8.250 nan 0.000 0.439 238 L N 0.710 121.803 121.223 -0.217 0.000 2.012 238 L HA -0.106 4.234 4.340 0.000 0.000 0.210 238 L C 1.915 178.645 176.870 -0.234 0.000 1.073 238 L CA 1.725 56.250 54.840 -0.525 0.000 0.748 238 L CB -0.564 41.170 42.059 -0.541 0.000 0.891 238 L HN 0.286 nan 8.230 nan 0.000 0.431 239 L N -0.595 120.560 121.223 -0.112 0.000 2.046 239 L HA -0.202 4.138 4.340 0.000 0.000 0.208 239 L C 2.746 179.601 176.870 -0.025 0.000 1.077 239 L CA 1.594 56.401 54.840 -0.055 0.000 0.747 239 L CB -0.927 41.115 42.059 -0.029 0.000 0.896 239 L HN 0.563 nan 8.230 nan 0.000 0.432 240 S N -0.030 115.659 115.700 -0.018 0.000 2.402 240 S HA -0.130 4.340 4.470 0.000 0.000 0.229 240 S C 1.979 176.586 174.600 0.011 0.000 1.021 240 S CA 0.740 58.941 58.200 0.003 0.000 0.974 240 S CB -0.527 62.678 63.200 0.009 0.000 0.800 240 S HN 0.350 nan 8.310 nan 0.000 0.484 241 L N 0.599 121.815 121.223 -0.011 0.000 2.046 241 L HA -0.046 4.294 4.340 0.000 0.000 0.208 241 L C 2.648 179.609 176.870 0.152 0.000 1.077 241 L CA 1.327 56.194 54.840 0.045 0.000 0.747 241 L CB -0.568 41.442 42.059 -0.081 0.000 0.896 241 L HN 0.339 nan 8.230 nan 0.000 0.432 242 L N -0.760 120.510 121.223 0.077 0.000 2.056 242 L HA -0.199 4.141 4.340 0.000 0.000 0.207 242 L C 2.870 179.802 176.870 0.103 0.000 1.078 242 L CA 1.405 56.331 54.840 0.144 0.000 0.749 242 L CB -0.612 41.480 42.059 0.055 0.000 0.901 242 L HN 0.235 nan 8.230 nan 0.000 0.433 243 E N 0.691 120.921 120.200 0.050 0.000 2.047 243 E HA -0.229 4.121 4.350 0.000 0.000 0.191 243 E C 2.145 178.740 176.600 -0.008 0.000 0.987 243 E CA 1.476 57.888 56.400 0.019 0.000 0.799 243 E CB -0.104 29.605 29.700 0.015 0.000 0.752 243 E HN 0.483 nan 8.360 nan 0.000 0.449 244 K N -0.357 120.047 120.400 0.007 0.000 2.148 244 K HA -0.089 4.231 4.320 0.000 0.000 0.204 244 K C 0.970 177.559 176.600 -0.018 0.000 1.050 244 K CA 0.882 57.161 56.287 -0.013 0.000 0.942 244 K CB -0.143 32.362 32.500 0.009 0.000 0.724 244 K HN 0.283 nan 8.250 nan 0.000 0.446 245 D N 0.709 121.121 120.400 0.019 0.000 2.686 245 D HA -0.180 4.460 4.640 0.000 0.000 0.235 245 D C -0.081 176.068 176.300 -0.251 0.000 1.160 245 D CA 0.849 54.776 54.000 -0.121 0.000 0.645 245 D CB -0.868 39.864 40.800 -0.112 0.000 1.039 245 D HN 0.419 nan 8.370 nan 0.000 0.423 246 E N -1.051 119.058 120.200 -0.152 0.000 2.465 246 E HA 0.092 4.442 4.350 0.000 0.000 0.209 246 E C 0.748 177.279 176.600 -0.115 0.000 0.951 246 E CA -0.362 55.962 56.400 -0.126 0.000 0.997 246 E CB 0.196 29.881 29.700 -0.024 0.000 1.025 246 E HN 0.532 nan 8.360 nan 0.000 0.500 247 F N 1.260 121.216 119.950 0.011 0.000 2.595 247 F HA 0.099 4.626 4.527 0.000 0.000 0.359 247 F C 0.405 176.221 175.800 0.027 0.000 1.147 247 F CA -1.009 57.007 58.000 0.025 0.000 1.341 247 F CB 0.280 39.302 39.000 0.037 0.000 1.104 247 F HN -0.424 nan 8.300 nan 0.000 0.603 248 K N 2.808 123.327 120.400 0.197 0.000 2.416 248 K HA 0.139 4.459 4.320 0.000 0.000 0.283 248 K C 0.113 176.854 176.600 0.235 0.000 1.037 248 K CA 0.007 56.368 56.287 0.124 0.000 0.995 248 K CB 0.549 33.117 32.500 0.113 0.000 0.938 248 K HN 0.936 nan 8.250 nan 0.000 0.475 249 S N 3.201 118.976 115.700 0.125 0.000 2.525 249 S HA 0.384 4.854 4.470 0.000 0.000 0.285 249 S C 1.338 176.046 174.600 0.180 0.000 1.283 249 S CA 1.154 59.465 58.200 0.186 0.000 1.072 249 S CB -0.330 62.913 63.200 0.071 0.000 0.867 249 S HN 1.491 nan 8.310 nan 0.000 0.492 250 G N 2.965 111.898 108.800 0.221 0.000 2.213 250 G HA2 -0.141 3.819 3.960 0.000 0.000 0.236 250 G HA3 -0.141 3.819 3.960 0.000 0.000 0.236 250 G C 0.312 175.324 174.900 0.187 0.000 0.991 250 G CA 0.034 45.242 45.100 0.180 0.000 0.629 250 G HN 1.403 nan 8.290 nan 0.000 0.517 251 A N -0.073 122.869 122.820 0.203 0.000 2.425 251 A HA 0.556 4.876 4.320 0.000 0.000 0.242 251 A C 0.147 177.836 177.584 0.175 0.000 1.077 251 A CA 0.703 52.851 52.037 0.186 0.000 0.781 251 A CB 0.161 19.278 19.000 0.195 0.000 1.020 251 A HN 1.244 nan 8.150 nan 0.000 0.494 252 H N 1.032 120.152 119.070 0.083 0.000 2.761 252 H HA 0.496 5.052 4.556 -0.000 0.000 0.284 252 H C -0.923 174.442 175.328 0.062 0.000 1.105 252 H CA -0.111 55.973 56.048 0.060 0.000 1.352 252 H CB 0.368 30.157 29.762 0.045 0.000 1.423 252 H HN 0.294 nan 8.280 nan 0.000 0.464 253 V N 5.332 125.157 119.914 -0.148 0.000 2.435 253 V HA 0.163 4.283 4.120 0.000 0.000 0.290 253 V C -0.057 175.947 176.094 -0.149 0.000 1.030 253 V CA -0.732 61.547 62.300 -0.035 0.000 0.881 253 V CB 1.520 33.371 31.823 0.047 0.000 0.983 253 V HN 0.810 nan 8.190 nan 0.000 0.445 254 D N 2.151 122.527 120.400 -0.039 0.000 2.185 254 D HA 0.268 4.908 4.640 0.000 0.000 0.247 254 D C 0.604 176.911 176.300 0.013 0.000 1.027 254 D CA -0.690 53.274 54.000 -0.061 0.000 0.861 254 D CB 1.443 42.318 40.800 0.124 0.000 1.202 254 D HN 0.336 nan 8.370 nan 0.000 0.453 255 F N 3.076 122.885 119.950 -0.235 0.000 2.184 255 F HA -0.249 4.278 4.527 0.000 0.000 0.301 255 F C 0.752 176.462 175.800 -0.151 0.000 1.076 255 F CA 1.691 59.585 58.000 -0.177 0.000 1.295 255 F CB -0.206 38.559 39.000 -0.390 0.000 1.026 255 F HN 0.518 nan 8.300 nan 0.000 0.494 256 Y N -0.066 120.193 120.300 -0.069 0.000 2.511 256 Y HA 0.062 4.612 4.550 -0.000 0.000 0.279 256 Y C 0.814 176.654 175.900 -0.099 0.000 1.157 256 Y CA -0.490 57.532 58.100 -0.130 0.000 1.300 256 Y CB -0.415 38.068 38.460 0.039 0.000 1.052 256 Y HN -0.135 nan 8.280 nan 0.000 0.529 257 D N 1.521 121.963 120.400 0.069 0.000 2.400 257 D HA 0.137 4.777 4.640 0.000 0.000 0.238 257 D C 0.643 176.950 176.300 0.012 0.000 1.157 257 D CA 0.276 54.310 54.000 0.056 0.000 0.889 257 D CB 0.605 41.444 40.800 0.066 0.000 1.199 257 D HN 0.234 nan 8.370 nan 0.000 0.436 258 K N 0.000 120.414 120.400 0.023 0.000 2.780 258 K HA 0.000 4.320 4.320 0.000 0.000 0.191 258 K CA 0.000 56.293 56.287 0.010 0.000 0.838 258 K CB 0.000 32.510 32.500 0.016 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543