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 2c37_1_G DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 S N 2.764 118.463 115.700 -0.001 0.000 2.498 2 S HA 0.969 5.439 4.470 0.000 0.000 0.317 2 S C -1.033 173.565 174.600 -0.002 0.000 1.090 2 S CA -0.058 58.142 58.200 -0.002 0.000 1.089 2 S CB 0.788 63.987 63.200 -0.001 0.000 0.997 2 S HN 0.825 nan 8.310 nan 0.000 0.470 3 S N 3.026 118.724 115.700 -0.003 0.000 2.570 3 S HA 0.560 5.030 4.470 0.000 0.000 0.286 3 S C -0.515 174.082 174.600 -0.005 0.000 1.099 3 S CA -0.949 57.248 58.200 -0.004 0.000 0.913 3 S CB 1.042 64.240 63.200 -0.004 0.000 1.085 3 S HN 0.648 nan 8.310 nan 0.000 0.480 4 T N 4.066 118.616 114.554 -0.006 0.000 2.831 4 T HA 0.214 4.564 4.350 0.000 0.000 0.291 4 T C -2.144 172.550 174.700 -0.010 0.000 0.981 4 T CA -0.422 61.673 62.100 -0.007 0.000 1.174 4 T CB -0.749 68.115 68.868 -0.006 0.000 0.929 4 T HN 0.517 nan 8.240 nan 0.000 0.532 5 P HA 0.113 nan 4.420 nan 0.000 0.266 5 P C 0.698 177.987 177.300 -0.018 0.000 1.215 5 P CA -0.202 62.887 63.100 -0.017 0.000 0.763 5 P CB 0.789 32.474 31.700 -0.024 0.000 0.806 6 S N 2.422 118.112 115.700 -0.017 0.000 2.496 6 S HA -0.129 4.341 4.470 0.000 0.000 0.224 6 S C 1.229 175.817 174.600 -0.019 0.000 0.996 6 S CA 0.470 58.661 58.200 -0.016 0.000 0.927 6 S CB -0.910 62.282 63.200 -0.012 0.000 0.774 6 S HN 0.518 nan 8.310 nan 0.000 0.524 7 N N 1.410 120.095 118.700 -0.025 0.000 2.550 7 N HA 0.095 4.835 4.740 0.000 0.000 0.186 7 N C 0.729 176.218 175.510 -0.035 0.000 1.110 7 N CA 0.700 53.732 53.050 -0.030 0.000 0.912 7 N CB -1.361 37.104 38.487 -0.037 0.000 0.968 7 N HN 0.661 nan 8.380 nan 0.000 0.448 8 Q N 1.129 120.909 119.800 -0.032 0.000 3.237 8 Q HA -0.220 4.120 4.340 0.000 0.000 0.397 8 Q C -0.265 175.715 176.000 -0.033 0.000 1.085 8 Q CA 0.915 56.699 55.803 -0.032 0.000 1.207 8 Q CB -1.174 27.551 28.738 -0.023 0.000 1.109 8 Q HN 0.727 nan 8.270 nan 0.000 0.476 9 N N 0.591 119.267 118.700 -0.040 0.000 2.399 9 N HA 0.425 5.165 4.740 0.000 0.000 0.259 9 N C -0.252 175.244 175.510 -0.023 0.000 1.160 9 N CA 0.313 53.343 53.050 -0.034 0.000 0.946 9 N CB 0.240 38.703 38.487 -0.041 0.000 1.156 9 N HN 0.886 nan 8.380 nan 0.000 0.489 10 I N 4.309 124.868 120.570 -0.019 0.000 2.297 10 I HA 0.377 4.548 4.170 0.000 0.000 0.291 10 I C -0.022 176.087 176.117 -0.014 0.000 1.033 10 I CA -0.620 60.671 61.300 -0.015 0.000 1.253 10 I CB 0.532 38.524 38.000 -0.013 0.000 1.396 10 I HN 0.609 nan 8.210 nan 0.000 0.476 11 I N 8.008 128.569 120.570 -0.014 0.000 2.312 11 I HA 0.634 4.804 4.170 0.000 0.000 0.290 11 I C -2.023 174.084 176.117 -0.017 0.000 1.008 11 I CA -2.005 59.286 61.300 -0.015 0.000 1.226 11 I CB 1.580 39.571 38.000 -0.015 0.000 1.371 11 I HN 0.571 nan 8.210 nan 0.000 0.468 12 P HA 0.088 nan 4.420 nan 0.000 0.266 12 P C 0.861 178.148 177.300 -0.021 0.000 1.193 12 P CA -0.001 63.089 63.100 -0.017 0.000 0.770 12 P CB 0.568 32.258 31.700 -0.016 0.000 0.836 13 I N 1.300 121.860 120.570 -0.018 0.000 2.194 13 I HA -0.303 3.867 4.170 0.000 0.000 0.246 13 I C 1.760 177.861 176.117 -0.026 0.000 1.093 13 I CA 1.499 62.788 61.300 -0.019 0.000 1.355 13 I CB -0.753 37.239 38.000 -0.014 0.000 1.046 13 I HN 0.300 nan 8.210 nan 0.000 0.413 14 I N 0.920 121.476 120.570 -0.024 0.000 2.163 14 I HA -0.288 3.882 4.170 0.000 0.000 0.243 14 I C 2.556 178.651 176.117 -0.037 0.000 1.085 14 I CA 1.722 63.006 61.300 -0.027 0.000 1.347 14 I CB -0.697 37.291 38.000 -0.021 0.000 1.044 14 I HN 0.145 nan 8.210 nan 0.000 0.408 15 K N 1.046 121.423 120.400 -0.038 0.000 2.097 15 K HA -0.190 4.130 4.320 0.000 0.000 0.205 15 K C 2.264 178.821 176.600 -0.071 0.000 1.050 15 K CA 1.171 57.429 56.287 -0.048 0.000 0.938 15 K CB -0.022 32.455 32.500 -0.038 0.000 0.718 15 K HN 0.180 nan 8.250 nan 0.000 0.442 16 K N 0.967 121.327 120.400 -0.065 0.000 2.026 16 K HA -0.187 4.133 4.320 0.000 0.000 0.208 16 K C 1.653 178.184 176.600 -0.114 0.000 1.048 16 K CA 1.810 58.046 56.287 -0.086 0.000 0.929 16 K CB 0.031 32.499 32.500 -0.054 0.000 0.713 16 K HN 0.222 nan 8.250 nan 0.000 0.439 17 E N 0.082 120.235 120.200 -0.079 0.000 2.110 17 E HA -0.154 4.196 4.350 0.000 0.000 0.193 17 E C 2.110 178.648 176.600 -0.103 0.000 0.988 17 E CA 1.123 57.478 56.400 -0.074 0.000 0.804 17 E CB -0.017 29.658 29.700 -0.042 0.000 0.745 17 E HN 0.195 nan 8.360 nan 0.000 0.458 18 S N 0.609 116.249 115.700 -0.100 0.000 2.359 18 S HA -0.196 4.274 4.470 0.000 0.000 0.223 18 S C 1.970 176.466 174.600 -0.173 0.000 1.039 18 S CA 1.177 59.313 58.200 -0.106 0.000 1.042 18 S CB -0.190 62.960 63.200 -0.084 0.000 0.915 18 S HN 0.199 nan 8.310 nan 0.000 0.439 19 I N 0.626 121.047 120.570 -0.249 0.000 2.286 19 I HA -0.109 4.061 4.170 0.000 0.000 0.245 19 I C 2.129 177.793 176.117 -0.755 0.000 1.104 19 I CA 0.667 61.700 61.300 -0.446 0.000 1.397 19 I CB -0.387 37.348 38.000 -0.442 0.000 1.072 19 I HN 0.139 nan 8.210 nan 0.000 0.417 20 V N 0.241 119.825 119.914 -0.550 0.000 2.343 20 V HA -0.285 3.835 4.120 0.000 0.000 0.247 20 V C 2.536 178.472 176.094 -0.263 0.000 1.051 20 V CA 2.180 64.219 62.300 -0.436 0.000 1.036 20 V CB -0.710 31.042 31.823 -0.119 0.000 0.654 20 V HN 0.383 nan 8.190 nan 0.000 0.451 21 S N 0.003 115.603 115.700 -0.166 0.000 2.402 21 S HA -0.176 4.294 4.470 0.000 0.000 0.233 21 S C 1.849 176.397 174.600 -0.085 0.000 1.030 21 S CA 1.600 59.747 58.200 -0.087 0.000 1.003 21 S CB -0.370 62.792 63.200 -0.064 0.000 0.813 21 S HN 0.482 nan 8.310 nan 0.000 0.477 22 L N -0.298 120.851 121.223 -0.124 0.000 2.095 22 L HA -0.004 4.337 4.340 0.000 0.000 0.204 22 L C 2.120 179.025 176.870 0.058 0.000 1.080 22 L CA 0.837 55.659 54.840 -0.031 0.000 0.759 22 L CB -0.480 41.570 42.059 -0.015 0.000 0.914 22 L HN 0.241 nan 8.230 nan 0.000 0.439 23 F N 0.644 120.407 119.950 -0.312 0.000 2.161 23 F HA -0.239 4.288 4.527 0.000 0.000 0.300 23 F C 2.616 178.016 175.800 -0.666 0.000 1.089 23 F CA 1.199 58.859 58.000 -0.567 0.000 1.282 23 F CB -0.876 37.569 39.000 -0.925 0.000 1.010 23 F HN 0.243 nan 8.300 nan 0.000 0.485 24 E N 0.324 120.350 120.200 -0.291 0.000 2.204 24 E HA -0.189 4.162 4.350 0.000 0.000 0.195 24 E C 1.419 178.027 176.600 0.014 0.000 0.990 24 E CA 0.893 57.267 56.400 -0.043 0.000 0.821 24 E CB 0.126 29.871 29.700 0.076 0.000 0.750 24 E HN 0.190 nan 8.360 nan 0.000 0.477 25 K N -0.707 119.686 120.400 -0.012 0.000 2.374 25 K HA 0.099 4.419 4.320 0.000 0.000 0.196 25 K C 0.773 177.370 176.600 -0.004 0.000 1.023 25 K CA 0.667 56.958 56.287 0.005 0.000 1.103 25 K CB 0.854 33.357 32.500 0.006 0.000 0.848 25 K HN 0.223 nan 8.250 nan 0.000 0.528 26 G N 2.321 111.102 108.800 -0.031 0.000 2.256 26 G HA2 -0.268 3.693 3.960 0.000 0.000 0.272 26 G HA3 -0.268 3.693 3.960 0.000 0.000 0.272 26 G C -0.130 174.742 174.900 -0.045 0.000 1.076 26 G CA 0.466 45.534 45.100 -0.052 0.000 0.882 26 G HN 0.402 nan 8.290 nan 0.000 0.497 27 I N -1.606 118.957 120.570 -0.011 0.000 3.006 27 I HA 0.733 4.903 4.170 0.000 0.000 0.306 27 I C -0.178 176.001 176.117 0.103 0.000 1.250 27 I CA -1.525 59.784 61.300 0.014 0.000 0.996 27 I CB 1.404 39.413 38.000 0.015 0.000 1.261 27 I HN 0.179 nan 8.210 nan 0.000 0.442 28 R N 3.453 124.007 120.500 0.089 0.000 2.923 28 R HA 0.445 4.785 4.340 0.000 0.000 0.252 28 R C 0.269 176.626 176.300 0.095 0.000 1.130 28 R CA -0.753 55.453 56.100 0.177 0.000 1.043 28 R CB 0.921 31.307 30.300 0.143 0.000 1.205 28 R HN 0.596 nan 8.270 nan 0.000 0.495 29 Q N 0.956 120.808 119.800 0.087 0.000 2.077 29 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 29 Q C 1.108 177.127 176.000 0.032 0.000 0.989 29 Q CA 2.238 58.065 55.803 0.039 0.000 0.853 29 Q CB -0.158 28.596 28.738 0.027 0.000 0.907 29 Q HN 0.626 nan 8.270 nan 0.000 0.418 30 D N -1.342 119.079 120.400 0.036 0.000 2.363 30 D HA 0.000 4.640 4.640 0.000 0.000 0.220 30 D C 1.100 177.412 176.300 0.021 0.000 0.994 30 D CA 0.966 54.982 54.000 0.026 0.000 0.890 30 D CB -0.031 40.784 40.800 0.026 0.000 0.906 30 D HN 0.393 nan 8.370 nan 0.000 0.530 31 G N 0.672 109.486 108.800 0.023 0.000 2.176 31 G HA2 -0.288 3.672 3.960 0.000 0.000 0.232 31 G HA3 -0.288 3.672 3.960 0.000 0.000 0.232 31 G C 0.344 175.249 174.900 0.009 0.000 0.986 31 G CA 0.050 45.160 45.100 0.016 0.000 0.643 31 G HN 0.734 nan 8.290 nan 0.000 0.522 32 R N 0.422 120.925 120.500 0.005 0.000 2.577 32 R HA 0.702 5.042 4.340 0.000 0.000 0.269 32 R C 0.245 176.527 176.300 -0.031 0.000 1.084 32 R CA -0.519 55.575 56.100 -0.009 0.000 1.163 32 R CB 1.002 31.297 30.300 -0.009 0.000 1.100 32 R HN 0.178 nan 8.270 nan 0.000 0.547 33 K N 0.598 120.973 120.400 -0.042 0.000 2.120 33 K HA 0.124 4.444 4.320 0.000 0.000 0.245 33 K C 1.334 177.863 176.600 -0.117 0.000 1.024 33 K CA -0.477 55.770 56.287 -0.067 0.000 0.906 33 K CB 0.589 33.061 32.500 -0.047 0.000 1.051 33 K HN 0.490 nan 8.250 nan 0.000 0.491 34 L N 0.738 121.864 121.223 -0.161 0.000 2.191 34 L HA -0.161 4.179 4.340 0.000 0.000 0.212 34 L C 1.990 178.761 176.870 -0.165 0.000 1.103 34 L CA 1.477 56.175 54.840 -0.237 0.000 0.769 34 L CB -0.768 41.142 42.059 -0.248 0.000 0.908 34 L HN 0.827 nan 8.230 nan 0.000 0.438 35 T N -5.769 108.723 114.554 -0.104 0.000 3.069 35 T HA 0.131 4.481 4.350 0.000 0.000 0.252 35 T C 0.432 175.102 174.700 -0.050 0.000 1.053 35 T CA -0.537 61.519 62.100 -0.072 0.000 0.964 35 T CB -0.026 68.817 68.868 -0.042 0.000 1.005 35 T HN -0.036 nan 8.240 nan 0.000 0.532 36 D N 1.204 121.569 120.400 -0.059 0.000 2.304 36 D HA 0.332 4.972 4.640 0.000 0.000 0.247 36 D C -0.623 175.650 176.300 -0.045 0.000 1.089 36 D CA -0.313 53.681 54.000 -0.012 0.000 0.910 36 D CB 0.667 41.462 40.800 -0.008 0.000 1.199 36 D HN 0.261 nan 8.370 nan 0.000 0.426 37 Y N 0.695 120.991 120.300 -0.007 0.000 2.316 37 Y HA 0.223 4.773 4.550 0.000 0.000 0.324 37 Y C 1.439 177.340 175.900 0.001 0.000 1.267 37 Y CA -0.222 57.878 58.100 -0.000 0.000 1.311 37 Y CB 0.902 39.364 38.460 0.004 0.000 1.267 37 Y HN 0.068 nan 8.280 nan 0.000 0.516 38 R N 2.123 122.734 120.500 0.186 0.000 2.637 38 R HA 0.218 4.558 4.340 0.000 0.000 0.269 38 R C -2.408 173.971 176.300 0.132 0.000 1.089 38 R CA -1.589 54.583 56.100 0.119 0.000 1.177 38 R CB -0.185 30.166 30.300 0.085 0.000 1.091 38 R HN 0.380 nan 8.270 nan 0.000 0.540 39 P HA -0.046 nan 4.420 nan 0.000 0.265 39 P C -1.191 176.140 177.300 0.051 0.000 1.193 39 P CA 0.051 63.189 63.100 0.063 0.000 0.765 39 P CB 0.444 32.170 31.700 0.044 0.000 0.823 40 L N 3.058 124.308 121.223 0.045 0.000 2.325 40 L HA 0.504 4.844 4.340 0.000 0.000 0.281 40 L C -0.498 176.356 176.870 -0.026 0.000 1.004 40 L CA 0.065 54.899 54.840 -0.009 0.000 0.823 40 L CB 1.456 43.492 42.059 -0.038 0.000 1.236 40 L HN 0.158 nan 8.230 nan 0.000 0.415 41 S N 5.718 121.358 115.700 -0.099 0.000 2.472 41 S HA 0.742 5.212 4.470 0.000 0.000 0.303 41 S C -0.576 173.847 174.600 -0.294 0.000 1.099 41 S CA -0.422 57.709 58.200 -0.114 0.000 1.077 41 S CB 1.005 64.177 63.200 -0.046 0.000 1.031 41 S HN 0.516 nan 8.310 nan 0.000 0.487 42 I N 2.618 122.942 120.570 -0.410 0.000 2.478 42 I HA 0.308 4.478 4.170 0.000 0.000 0.287 42 I C -0.597 175.486 176.117 -0.057 0.000 1.042 42 I CA -0.447 60.674 61.300 -0.298 0.000 1.067 42 I CB 2.273 39.994 38.000 -0.464 0.000 1.233 42 I HN 0.416 nan 8.210 nan 0.000 0.431 43 T N 6.950 121.483 114.554 -0.036 0.000 2.772 43 T HA 0.528 4.878 4.350 0.000 0.000 0.288 43 T C -0.011 174.730 174.700 0.068 0.000 0.994 43 T CA -0.451 61.673 62.100 0.040 0.000 0.951 43 T CB 0.823 69.724 68.868 0.054 0.000 0.933 43 T HN 0.264 nan 8.240 nan 0.000 0.447 44 L N 2.502 123.773 121.223 0.081 0.000 2.418 44 L HA 0.344 4.684 4.340 0.000 0.000 0.265 44 L C 0.920 177.850 176.870 0.099 0.000 1.143 44 L CA -0.344 54.545 54.840 0.081 0.000 0.809 44 L CB 0.267 42.366 42.059 0.067 0.000 1.124 44 L HN 0.720 nan 8.230 nan 0.000 0.456 45 D N 0.001 120.456 120.400 0.091 0.000 2.723 45 D HA -0.303 4.337 4.640 0.000 0.000 0.236 45 D C 0.541 176.893 176.300 0.086 0.000 1.138 45 D CA 0.755 54.798 54.000 0.073 0.000 0.676 45 D CB -0.817 40.009 40.800 0.044 0.000 1.069 45 D HN 0.569 nan 8.370 nan 0.000 0.430 46 Y N 0.135 120.440 120.300 0.008 0.000 2.263 46 Y HA 0.240 4.790 4.550 0.000 0.000 0.292 46 Y C 1.305 177.204 175.900 -0.002 0.000 1.130 46 Y CA 1.443 59.545 58.100 0.003 0.000 1.179 46 Y CB 0.175 38.636 38.460 0.002 0.000 0.998 46 Y HN 0.235 nan 8.280 nan 0.000 0.532 47 A N 1.455 124.302 122.820 0.045 0.000 2.478 47 A HA 0.280 4.600 4.320 0.000 0.000 0.327 47 A C 0.975 178.539 177.584 -0.033 0.000 1.431 47 A CA -0.667 51.355 52.037 -0.026 0.000 1.014 47 A CB 0.150 19.177 19.000 0.046 0.000 1.143 47 A HN 0.253 nan 8.150 nan 0.000 0.532 48 K N 1.856 122.211 120.400 -0.075 0.000 2.097 48 K HA -0.118 4.202 4.320 0.000 0.000 0.206 48 K C 1.094 177.688 176.600 -0.011 0.000 1.049 48 K CA 1.515 57.777 56.287 -0.042 0.000 0.933 48 K CB -0.064 32.400 32.500 -0.060 0.000 0.717 48 K HN 0.658 nan 8.250 nan 0.000 0.442 49 K N 0.626 121.015 120.400 -0.018 0.000 2.525 49 K HA 0.096 4.416 4.320 0.000 0.000 0.192 49 K C 0.304 176.914 176.600 0.017 0.000 1.029 49 K CA -0.128 56.156 56.287 -0.005 0.000 1.029 49 K CB 0.254 32.741 32.500 -0.022 0.000 0.814 49 K HN 0.096 nan 8.250 nan 0.000 0.503 50 A N 0.751 123.586 122.820 0.025 0.000 2.316 50 A HA 0.110 4.430 4.320 0.000 0.000 0.284 50 A C 0.172 177.798 177.584 0.071 0.000 1.115 50 A CA -0.547 51.518 52.037 0.047 0.000 0.812 50 A CB 0.476 19.503 19.000 0.045 0.000 1.064 50 A HN 0.089 nan 8.150 nan 0.000 0.489 51 D N 0.710 121.162 120.400 0.087 0.000 2.178 51 D HA 0.158 4.798 4.640 0.000 0.000 0.202 51 D C 0.890 177.197 176.300 0.012 0.000 0.974 51 D CA 2.099 56.151 54.000 0.085 0.000 0.841 51 D CB 0.085 40.931 40.800 0.076 0.000 0.953 51 D HN 0.748 nan 8.370 nan 0.000 0.478 52 G N -1.128 107.685 108.800 0.021 0.000 2.742 52 G HA2 0.526 4.486 3.960 0.000 0.000 0.296 52 G HA3 0.526 4.486 3.960 0.000 0.000 0.296 52 G C -1.214 173.713 174.900 0.045 0.000 1.436 52 G CA -0.310 44.800 45.100 0.018 0.000 0.928 52 G HN 0.117 nan 8.290 nan 0.000 0.520 53 S N -0.836 114.899 115.700 0.058 0.000 2.588 53 S HA 0.942 5.412 4.470 0.000 0.000 0.269 53 S C -0.786 173.865 174.600 0.084 0.000 1.157 53 S CA -0.241 58.005 58.200 0.077 0.000 0.824 53 S CB 1.838 65.093 63.200 0.092 0.000 1.126 53 S HN 2.431 nan 8.310 nan 0.000 0.464 54 A N 0.738 123.606 122.820 0.080 0.000 2.488 54 A HA 0.714 5.034 4.320 0.000 0.000 0.295 54 A C -1.711 175.877 177.584 0.008 0.000 1.045 54 A CA -0.560 51.507 52.037 0.049 0.000 0.703 54 A CB 1.430 20.446 19.000 0.027 0.000 1.271 54 A HN 1.239 nan 8.150 nan 0.000 0.400 55 L N 3.160 124.351 121.223 -0.053 0.000 2.265 55 L HA 0.674 5.014 4.340 0.000 0.000 0.289 55 L C -0.898 175.882 176.870 -0.149 0.000 1.033 55 L CA -0.217 54.515 54.840 -0.180 0.000 0.814 55 L CB 1.387 43.166 42.059 -0.467 0.000 1.203 55 L HN 0.451 nan 8.230 nan 0.000 0.423 56 V N 5.614 125.453 119.914 -0.126 0.000 2.398 56 V HA 0.452 4.572 4.120 0.000 0.000 0.286 56 V C -0.201 175.827 176.094 -0.109 0.000 1.026 56 V CA -0.765 61.462 62.300 -0.122 0.000 0.868 56 V CB 1.556 33.320 31.823 -0.098 0.000 0.982 56 V HN 0.642 nan 8.190 nan 0.000 0.443 57 K N 5.015 125.351 120.400 -0.105 0.000 2.367 57 K HA 0.583 4.903 4.320 0.000 0.000 0.263 57 K C -1.194 175.377 176.600 -0.048 0.000 1.000 57 K CA -0.658 55.587 56.287 -0.070 0.000 0.891 57 K CB 1.873 34.338 32.500 -0.060 0.000 1.117 57 K HN 0.414 nan 8.250 nan 0.000 0.443 58 L N 3.328 124.537 121.223 -0.024 0.000 2.353 58 L HA 0.397 4.737 4.340 0.000 0.000 0.270 58 L C 0.506 177.392 176.870 0.027 0.000 1.003 58 L CA 0.656 55.506 54.840 0.016 0.000 0.862 58 L CB 0.688 42.771 42.059 0.041 0.000 1.221 58 L HN 0.900 nan 8.230 nan 0.000 0.430 59 G N 3.349 112.169 108.800 0.033 0.000 2.591 59 G HA2 -0.432 3.528 3.960 0.000 0.000 0.298 59 G HA3 -0.432 3.528 3.960 0.000 0.000 0.298 59 G C 0.705 175.615 174.900 0.016 0.000 1.195 59 G CA 0.706 45.823 45.100 0.028 0.000 0.989 59 G HN 1.129 nan 8.290 nan 0.000 0.551 60 T N -1.766 112.799 114.554 0.018 0.000 3.107 60 T HA 0.416 4.766 4.350 0.000 0.000 0.249 60 T C 0.998 175.702 174.700 0.008 0.000 1.096 60 T CA 1.423 63.533 62.100 0.017 0.000 1.012 60 T CB -0.037 68.848 68.868 0.029 0.000 0.977 60 T HN 0.742 nan 8.240 nan 0.000 0.527 61 T N 3.309 117.858 114.554 -0.008 0.000 2.832 61 T HA 0.499 4.849 4.350 0.000 0.000 0.296 61 T C -0.305 174.368 174.700 -0.045 0.000 0.968 61 T CA -0.133 61.942 62.100 -0.041 0.000 1.107 61 T CB 0.671 69.494 68.868 -0.076 0.000 0.916 61 T HN 0.293 nan 8.240 nan 0.000 0.517 62 M N 3.539 123.111 119.600 -0.047 0.000 2.253 62 M HA 0.504 4.984 4.480 0.000 0.000 0.314 62 M C -1.291 174.981 176.300 -0.048 0.000 1.019 62 M CA -0.841 54.427 55.300 -0.054 0.000 0.932 62 M CB 2.107 34.677 32.600 -0.049 0.000 1.606 62 M HN 0.287 nan 8.290 nan 0.000 0.430 63 V N 4.424 124.307 119.914 -0.053 0.000 2.577 63 V HA 0.478 4.598 4.120 0.000 0.000 0.303 63 V C -1.129 174.953 176.094 -0.019 0.000 1.042 63 V CA -0.806 61.481 62.300 -0.022 0.000 0.872 63 V CB 2.250 34.057 31.823 -0.026 0.000 0.998 63 V HN 0.696 nan 8.190 nan 0.000 0.423 64 L N 4.886 126.129 121.223 0.033 0.000 2.298 64 L HA 0.920 5.260 4.340 0.000 0.000 0.284 64 L C 0.155 177.091 176.870 0.111 0.000 1.013 64 L CA -0.022 54.845 54.840 0.044 0.000 0.824 64 L CB 1.051 43.136 42.059 0.042 0.000 1.221 64 L HN 0.790 nan 8.230 nan 0.000 0.418 65 A N 3.396 126.269 122.820 0.088 0.000 2.325 65 A HA 0.945 5.266 4.320 0.000 0.000 0.333 65 A C -0.105 177.541 177.584 0.104 0.000 1.155 65 A CA 0.029 52.132 52.037 0.111 0.000 0.814 65 A CB 1.261 20.310 19.000 0.081 0.000 1.206 65 A HN 0.939 nan 8.150 nan 0.000 0.482 66 G N 0.174 109.044 108.800 0.117 0.000 2.719 66 G HA2 0.597 4.558 3.960 0.000 0.000 0.298 66 G HA3 0.597 4.558 3.960 0.000 0.000 0.298 66 G C -0.545 174.421 174.900 0.110 0.000 1.411 66 G CA 0.128 45.286 45.100 0.097 0.000 0.991 66 G HN 1.176 nan 8.290 nan 0.000 0.509 67 T N -1.261 113.348 114.554 0.092 0.000 2.925 67 T HA 0.805 5.155 4.350 0.000 0.000 0.285 67 T C -0.525 174.248 174.700 0.120 0.000 1.021 67 T CA -0.846 61.318 62.100 0.107 0.000 1.042 67 T CB 2.436 71.338 68.868 0.057 0.000 1.037 67 T HN 0.433 nan 8.240 nan 0.000 0.481 68 K N 1.131 121.641 120.400 0.183 0.000 2.535 68 K HA 0.649 4.969 4.320 0.000 0.000 0.250 68 K C -1.851 174.926 176.600 0.295 0.000 0.948 68 K CA -0.615 55.791 56.287 0.199 0.000 0.796 68 K CB 1.473 34.067 32.500 0.157 0.000 1.216 68 K HN 0.497 nan 8.250 nan 0.000 0.432 69 L N 2.675 124.043 121.223 0.241 0.000 2.307 69 L HA 0.553 4.893 4.340 0.000 0.000 0.284 69 L C -0.578 176.580 176.870 0.479 0.000 1.023 69 L CA -0.012 54.999 54.840 0.285 0.000 0.810 69 L CB 1.683 43.717 42.059 -0.042 0.000 1.231 69 L HN 0.641 nan 8.230 nan 0.000 0.423 70 E N 2.747 123.298 120.200 0.586 0.000 2.356 70 E HA 0.496 4.846 4.350 0.000 0.000 0.275 70 E C -1.210 175.584 176.600 0.324 0.000 0.904 70 E CA -0.738 55.945 56.400 0.471 0.000 0.757 70 E CB 2.658 32.611 29.700 0.421 0.000 1.232 70 E HN 0.367 nan 8.360 nan 0.000 0.442 71 I N 2.324 122.934 120.570 0.067 0.000 2.371 71 I HA 0.206 4.376 4.170 0.000 0.000 0.290 71 I C -0.325 175.763 176.117 -0.048 0.000 1.028 71 I CA 0.124 61.318 61.300 -0.176 0.000 1.345 71 I CB 0.563 38.360 38.000 -0.338 0.000 1.407 71 I HN 0.284 nan 8.210 nan 0.000 0.501 72 D N 4.800 125.161 120.400 -0.065 0.000 2.547 72 D HA 0.328 4.968 4.640 0.000 0.000 0.231 72 D C -0.098 176.172 176.300 -0.049 0.000 1.099 72 D CA -0.512 53.480 54.000 -0.014 0.000 0.901 72 D CB 1.824 42.638 40.800 0.024 0.000 1.478 72 D HN 0.404 nan 8.370 nan 0.000 0.471 73 K N 1.660 122.057 120.400 -0.004 0.000 2.401 73 K HA 0.342 4.662 4.320 0.000 0.000 0.278 73 K C -2.257 174.344 176.600 0.002 0.000 1.018 73 K CA -0.964 55.322 56.287 -0.002 0.000 0.981 73 K CB -0.668 31.850 32.500 0.030 0.000 0.933 73 K HN 0.267 nan 8.250 nan 0.000 0.477 74 P HA 0.162 nan 4.420 nan 0.000 0.273 74 P C -0.491 176.858 177.300 0.082 0.000 1.250 74 P CA -0.478 62.564 63.100 -0.096 0.000 0.793 74 P CB 0.223 31.871 31.700 -0.086 0.000 1.011 75 Y N -1.017 119.269 120.300 -0.023 0.000 2.220 75 Y HA 0.171 4.722 4.550 0.000 0.000 0.347 75 Y C 2.500 178.392 175.900 -0.014 0.000 1.311 75 Y CA -0.038 58.051 58.100 -0.019 0.000 1.593 75 Y CB -1.389 37.058 38.460 -0.022 0.000 1.419 75 Y HN 0.514 nan 8.280 nan 0.000 0.614 76 E N 0.083 120.381 120.200 0.163 0.000 2.028 76 E HA -0.120 4.230 4.350 0.000 0.000 0.190 76 E C 1.792 178.431 176.600 0.065 0.000 0.984 76 E CA 1.659 58.102 56.400 0.071 0.000 0.800 76 E CB -1.481 28.232 29.700 0.022 0.000 0.758 76 E HN 0.766 nan 8.360 nan 0.000 0.448 77 D N 0.421 120.867 120.400 0.077 0.000 2.149 77 D HA -0.029 4.611 4.640 0.000 0.000 0.201 77 D C 1.852 178.187 176.300 0.057 0.000 0.972 77 D CA 1.718 55.753 54.000 0.058 0.000 0.835 77 D CB -0.437 40.395 40.800 0.054 0.000 0.966 77 D HN 0.645 nan 8.370 nan 0.000 0.476 78 T N -1.889 112.715 114.554 0.083 0.000 3.336 78 T HA 0.505 4.855 4.350 0.000 0.000 0.384 78 T C -2.322 172.381 174.700 0.005 0.000 1.704 78 T CA -1.181 60.942 62.100 0.037 0.000 1.334 78 T CB 1.394 70.278 68.868 0.027 0.000 1.131 78 T HN 0.004 nan 8.240 nan 0.000 0.684 79 P HA 0.100 nan 4.420 nan 0.000 0.225 79 P C 0.474 177.759 177.300 -0.024 0.000 1.156 79 P CA 0.501 63.598 63.100 -0.005 0.000 0.787 79 P CB 0.205 31.906 31.700 0.002 0.000 0.802 80 N N 0.132 118.817 118.700 -0.026 0.000 2.610 80 N HA 0.174 4.914 4.740 0.000 0.000 0.309 80 N C -0.328 175.159 175.510 -0.039 0.000 1.536 80 N CA 0.086 53.118 53.050 -0.030 0.000 0.954 80 N CB 0.677 39.152 38.487 -0.019 0.000 1.310 80 N HN 0.283 nan 8.380 nan 0.000 0.502 81 Q N -0.598 119.166 119.800 -0.061 0.000 2.315 81 Q HA 0.477 4.817 4.340 0.000 0.000 0.273 81 Q C 0.060 175.991 176.000 -0.116 0.000 1.053 81 Q CA -0.820 54.937 55.803 -0.076 0.000 0.817 81 Q CB 2.556 31.247 28.738 -0.078 0.000 1.326 81 Q HN 0.279 nan 8.270 nan 0.000 0.423 82 G N 1.506 110.252 108.800 -0.089 0.000 2.653 82 G HA2 0.239 4.199 3.960 0.000 0.000 0.265 82 G HA3 0.239 4.199 3.960 0.000 0.000 0.265 82 G C -0.323 174.470 174.900 -0.178 0.000 1.237 82 G CA -0.294 44.746 45.100 -0.100 0.000 0.946 82 G HN 0.530 nan 8.290 nan 0.000 0.522 83 N N -0.890 117.687 118.700 -0.204 0.000 2.314 83 N HA 0.451 5.191 4.740 0.000 0.000 0.304 83 N C -1.405 173.978 175.510 -0.210 0.000 1.073 83 N CA -0.531 52.354 53.050 -0.276 0.000 0.822 83 N CB 2.427 40.662 38.487 -0.420 0.000 1.280 83 N HN 0.320 nan 8.380 nan 0.000 0.489 84 L N 2.131 123.247 121.223 -0.179 0.000 2.333 84 L HA 0.631 4.971 4.340 0.000 0.000 0.280 84 L C -1.291 175.478 176.870 -0.168 0.000 1.004 84 L CA -0.408 54.340 54.840 -0.154 0.000 0.820 84 L CB 0.872 42.878 42.059 -0.088 0.000 1.247 84 L HN 0.484 nan 8.230 nan 0.000 0.416 85 I N 6.003 126.440 120.570 -0.221 0.000 2.410 85 I HA 0.436 4.606 4.170 0.000 0.000 0.286 85 I C -0.807 175.308 176.117 -0.005 0.000 1.009 85 I CA -0.757 60.442 61.300 -0.168 0.000 1.111 85 I CB 1.873 39.624 38.000 -0.415 0.000 1.262 85 I HN 0.244 nan 8.210 nan 0.000 0.443 86 V N 5.283 125.214 119.914 0.029 0.000 2.472 86 V HA 0.472 4.592 4.120 0.000 0.000 0.290 86 V C -0.383 175.762 176.094 0.084 0.000 1.037 86 V CA -0.594 61.744 62.300 0.063 0.000 0.908 86 V CB 1.800 33.645 31.823 0.036 0.000 0.985 86 V HN 0.771 nan 8.190 nan 0.000 0.454 87 N N 2.650 121.410 118.700 0.101 0.000 2.336 87 N HA 0.652 5.392 4.740 0.000 0.000 0.290 87 N C -1.622 173.901 175.510 0.022 0.000 1.058 87 N CA -0.332 52.765 53.050 0.079 0.000 0.865 87 N CB 2.178 40.746 38.487 0.135 0.000 1.581 87 N HN 0.393 nan 8.380 nan 0.000 0.480 88 V N 2.207 122.101 119.914 -0.032 0.000 2.604 88 V HA 0.523 4.643 4.120 0.000 0.000 0.305 88 V C -0.637 175.345 176.094 -0.186 0.000 1.043 88 V CA -0.624 61.620 62.300 -0.094 0.000 0.888 88 V CB 1.806 33.601 31.823 -0.046 0.000 0.995 88 V HN 0.643 nan 8.190 nan 0.000 0.429 89 E N 4.368 124.359 120.200 -0.348 0.000 2.224 89 E HA 0.534 4.884 4.350 0.000 0.000 0.265 89 E C -1.491 174.977 176.600 -0.220 0.000 0.878 89 E CA -0.657 55.516 56.400 -0.379 0.000 0.759 89 E CB 2.652 31.899 29.700 -0.756 0.000 1.164 89 E HN 0.488 nan 8.360 nan 0.000 0.414 90 L N 3.996 125.171 121.223 -0.081 0.000 2.307 90 L HA 0.370 4.711 4.340 0.000 0.000 0.282 90 L C 0.958 177.847 176.870 0.032 0.000 1.051 90 L CA -0.276 54.577 54.840 0.022 0.000 0.804 90 L CB 0.766 42.880 42.059 0.092 0.000 1.197 90 L HN 0.526 nan 8.230 nan 0.000 0.431 91 L N 0.675 121.942 121.223 0.074 0.000 2.547 91 L HA 0.262 4.602 4.340 0.000 0.000 0.218 91 L C -0.913 176.001 176.870 0.072 0.000 1.048 91 L CA -0.410 54.478 54.840 0.079 0.000 0.859 91 L CB -1.211 40.916 42.059 0.115 0.000 1.128 91 L HN 0.547 nan 8.230 nan 0.000 0.483 105 E N -1.574 118.630 120.200 0.006 0.000 1.603 105 E HA -0.027 4.323 4.350 0.000 0.000 0.238 105 E C 0.398 177.005 176.600 0.011 0.000 1.062 105 E CA 0.240 56.644 56.400 0.007 0.000 1.490 105 E CB -0.855 28.849 29.700 0.005 0.000 4.197 105 E HN 0.191 nan 8.360 nan 0.000 0.849 106 N N 1.383 120.094 118.700 0.018 0.000 2.188 106 N HA -0.059 4.681 4.740 0.000 0.000 0.184 106 N C 1.735 177.262 175.510 0.028 0.000 1.018 106 N CA 1.376 54.445 53.050 0.031 0.000 0.858 106 N CB -0.061 38.459 38.487 0.055 0.000 0.989 106 N HN 0.279 nan 8.380 nan 0.000 0.426 107 A N 1.520 124.352 122.820 0.020 0.000 1.933 107 A HA -0.053 4.267 4.320 0.000 0.000 0.218 107 A C 2.300 179.884 177.584 0.000 0.000 1.175 107 A CA 0.848 52.887 52.037 0.003 0.000 0.628 107 A CB -0.547 18.445 19.000 -0.014 0.000 0.814 107 A HN 0.150 nan 8.150 nan 0.000 0.444 108 I N -0.793 119.779 120.570 0.005 0.000 2.202 108 I HA -0.222 3.948 4.170 0.000 0.000 0.242 108 I C 2.576 178.697 176.117 0.006 0.000 1.091 108 I CA 1.575 62.880 61.300 0.007 0.000 1.368 108 I CB -0.280 37.725 38.000 0.008 0.000 1.058 108 I HN 0.510 nan 8.210 nan 0.000 0.410 109 E N 1.407 121.611 120.200 0.006 0.000 2.049 109 E HA -0.253 4.097 4.350 0.000 0.000 0.198 109 E C 2.374 178.975 176.600 0.002 0.000 1.007 109 E CA 1.580 57.982 56.400 0.003 0.000 0.809 109 E CB -0.110 29.593 29.700 0.005 0.000 0.749 109 E HN 0.417 nan 8.360 nan 0.000 0.450 110 L N 0.524 121.750 121.223 0.005 0.000 1.990 110 L HA -0.253 4.087 4.340 0.000 0.000 0.213 110 L C 2.797 179.668 176.870 0.002 0.000 1.072 110 L CA 1.458 56.299 54.840 0.001 0.000 0.755 110 L CB -0.643 41.415 42.059 -0.001 0.000 0.889 110 L HN 0.234 nan 8.230 nan 0.000 0.432 111 A N 0.008 122.831 122.820 0.004 0.000 1.917 111 A HA -0.253 4.067 4.320 0.000 0.000 0.219 111 A C 2.383 179.974 177.584 0.011 0.000 1.182 111 A CA 1.975 54.019 52.037 0.011 0.000 0.633 111 A CB -0.566 18.443 19.000 0.015 0.000 0.819 111 A HN 0.382 nan 8.150 nan 0.000 0.448 112 R N -0.973 119.531 120.500 0.007 0.000 2.073 112 R HA -0.027 4.313 4.340 0.000 0.000 0.229 112 R C 2.084 178.384 176.300 0.000 0.000 1.120 112 R CA 1.288 57.391 56.100 0.005 0.000 0.967 112 R CB -0.577 29.724 30.300 0.002 0.000 0.862 112 R HN 0.404 nan 8.270 nan 0.000 0.436 113 V N 0.780 120.691 119.914 -0.004 0.000 2.295 113 V HA -0.223 3.897 4.120 0.000 0.000 0.246 113 V C 2.427 178.519 176.094 -0.003 0.000 1.049 113 V CA 1.630 63.924 62.300 -0.010 0.000 1.024 113 V CB -0.362 31.451 31.823 -0.017 0.000 0.648 113 V HN 0.099 nan 8.190 nan 0.000 0.447 114 V N 0.458 120.375 119.914 0.004 0.000 2.255 114 V HA -0.336 3.784 4.120 0.000 0.000 0.247 114 V C 2.447 178.550 176.094 0.015 0.000 1.051 114 V CA 2.476 64.784 62.300 0.013 0.000 1.018 114 V CB -0.749 31.084 31.823 0.017 0.000 0.641 114 V HN 0.704 nan 8.190 nan 0.000 0.445 115 D N -0.019 120.388 120.400 0.012 0.000 2.137 115 D HA -0.265 4.375 4.640 0.000 0.000 0.189 115 D C 2.372 178.676 176.300 0.008 0.000 0.998 115 D CA 2.038 56.043 54.000 0.009 0.000 0.839 115 D CB -0.140 40.664 40.800 0.007 0.000 0.962 115 D HN 0.311 nan 8.370 nan 0.000 0.446 116 R N -0.079 120.423 120.500 0.005 0.000 2.113 116 R HA -0.174 4.166 4.340 0.000 0.000 0.244 116 R C 2.649 178.955 176.300 0.010 0.000 1.142 116 R CA 2.082 58.184 56.100 0.004 0.000 0.953 116 R CB -0.328 29.969 30.300 -0.004 0.000 0.860 116 R HN 0.317 nan 8.270 nan 0.000 0.438 117 S N 0.087 115.794 115.700 0.012 0.000 2.406 117 S HA -0.059 4.411 4.470 0.000 0.000 0.228 117 S C 2.007 176.635 174.600 0.046 0.000 1.020 117 S CA 0.730 58.944 58.200 0.023 0.000 0.965 117 S CB -0.244 62.967 63.200 0.019 0.000 0.798 117 S HN 0.253 nan 8.310 nan 0.000 0.488 118 L N 0.519 121.765 121.223 0.038 0.000 2.131 118 L HA 0.145 4.485 4.340 0.000 0.000 0.206 118 L C 3.141 180.026 176.870 0.025 0.000 1.087 118 L CA 1.158 56.022 54.840 0.040 0.000 0.767 118 L CB -0.366 41.708 42.059 0.025 0.000 0.917 118 L HN 0.302 nan 8.230 nan 0.000 0.441 119 R N 0.138 120.646 120.500 0.014 0.000 2.062 119 R HA -0.124 4.216 4.340 0.000 0.000 0.226 119 R C 1.790 178.099 176.300 0.015 0.000 1.125 119 R CA 1.509 57.611 56.100 0.004 0.000 0.966 119 R CB 0.022 30.321 30.300 -0.001 0.000 0.861 119 R HN 0.274 nan 8.270 nan 0.000 0.433 120 D N -0.026 120.389 120.400 0.024 0.000 2.183 120 D HA -0.105 4.535 4.640 0.000 0.000 0.203 120 D C 1.867 178.200 176.300 0.056 0.000 0.969 120 D CA 1.561 55.579 54.000 0.031 0.000 0.842 120 D CB -0.065 40.748 40.800 0.023 0.000 0.957 120 D HN 0.305 nan 8.370 nan 0.000 0.484 121 S N 0.349 116.098 115.700 0.083 0.000 2.453 121 S HA -0.088 4.382 4.470 0.000 0.000 0.231 121 S C 0.912 175.615 174.600 0.171 0.000 1.005 121 S CA 0.223 58.519 58.200 0.161 0.000 0.949 121 S CB -0.201 63.136 63.200 0.228 0.000 0.774 121 S HN 0.161 nan 8.310 nan 0.000 0.510 122 K N 0.383 120.822 120.400 0.065 0.000 3.096 122 K HA -0.210 4.110 4.320 0.000 0.000 0.266 122 K C 1.049 177.562 176.600 -0.145 0.000 1.043 122 K CA 0.340 56.615 56.287 -0.021 0.000 0.758 122 K CB -2.005 30.486 32.500 -0.015 0.000 1.260 122 K HN 0.572 nan 8.250 nan 0.000 0.481 123 A N 0.326 123.101 122.820 -0.076 0.000 1.873 123 A HA -0.056 4.264 4.320 0.000 0.000 0.215 123 A C 0.929 178.376 177.584 -0.229 0.000 1.186 123 A CA 0.979 52.897 52.037 -0.200 0.000 0.616 123 A CB 0.095 19.141 19.000 0.077 0.000 0.823 123 A HN 0.327 nan 8.150 nan 0.000 0.442 124 L N 0.507 121.649 121.223 -0.136 0.000 2.275 124 L HA 0.472 4.812 4.340 0.000 0.000 0.288 124 L C -1.015 175.780 176.870 -0.125 0.000 1.046 124 L CA -0.649 54.104 54.840 -0.145 0.000 0.805 124 L CB 1.274 43.266 42.059 -0.111 0.000 1.193 124 L HN 0.165 nan 8.230 nan 0.000 0.426 125 D N 4.349 124.669 120.400 -0.133 0.000 2.411 125 D HA 0.167 4.808 4.640 0.000 0.000 0.225 125 D C 1.030 177.285 176.300 -0.075 0.000 1.156 125 D CA -0.004 53.937 54.000 -0.099 0.000 0.874 125 D CB 0.643 41.382 40.800 -0.102 0.000 1.034 125 D HN 0.634 nan 8.370 nan 0.000 0.502 126 L N 2.458 123.644 121.223 -0.063 0.000 2.201 126 L HA -0.122 4.218 4.340 0.000 0.000 0.212 126 L C 2.347 179.193 176.870 -0.041 0.000 1.105 126 L CA 1.368 56.175 54.840 -0.055 0.000 0.775 126 L CB -0.569 41.453 42.059 -0.062 0.000 0.913 126 L HN 0.489 nan 8.230 nan 0.000 0.440 127 T N -3.557 110.974 114.554 -0.038 0.000 3.007 127 T HA -0.141 4.209 4.350 0.000 0.000 0.270 127 T C 1.570 176.260 174.700 -0.017 0.000 1.107 127 T CA 0.710 62.793 62.100 -0.028 0.000 1.118 127 T CB -0.136 68.717 68.868 -0.025 0.000 0.889 127 T HN 0.265 nan 8.240 nan 0.000 0.506 128 K N 0.315 120.704 120.400 -0.019 0.000 2.417 128 K HA 0.366 4.686 4.320 0.000 0.000 0.196 128 K C 1.043 177.663 176.600 0.033 0.000 1.023 128 K CA -0.059 56.225 56.287 -0.005 0.000 1.122 128 K CB 0.111 32.595 32.500 -0.027 0.000 0.850 128 K HN 0.378 nan 8.250 nan 0.000 0.521 129 L N 1.021 122.273 121.223 0.048 0.000 2.628 129 L HA 0.122 4.462 4.340 0.000 0.000 0.229 129 L C 0.070 177.023 176.870 0.138 0.000 1.137 129 L CA -0.216 54.717 54.840 0.154 0.000 0.909 129 L CB 0.602 42.735 42.059 0.125 0.000 1.137 129 L HN -0.141 nan 8.230 nan 0.000 0.470 130 V N 0.800 120.741 119.914 0.046 0.000 2.572 130 V HA 0.050 4.170 4.120 0.000 0.000 0.291 130 V C 1.089 177.175 176.094 -0.014 0.000 1.039 130 V CA 0.375 62.669 62.300 -0.010 0.000 1.055 130 V CB 1.660 33.471 31.823 -0.021 0.000 0.969 130 V HN 0.166 nan 8.190 nan 0.000 0.482 131 I N 2.756 123.274 120.570 -0.086 0.000 3.649 131 I HA 0.262 4.432 4.170 0.000 0.000 0.234 131 I C 1.314 177.388 176.117 -0.071 0.000 1.053 131 I CA 0.757 61.997 61.300 -0.099 0.000 1.538 131 I CB -0.080 37.779 38.000 -0.235 0.000 1.445 131 I HN 0.670 nan 8.210 nan 0.000 0.464 132 E N 2.871 123.018 120.200 -0.087 0.000 2.092 132 E HA 0.420 4.771 4.350 0.000 0.000 0.271 132 E C -2.581 173.986 176.600 -0.054 0.000 0.919 132 E CA -2.310 54.054 56.400 -0.060 0.000 0.760 132 E CB -0.164 29.501 29.700 -0.059 0.000 1.106 132 E HN 0.064 nan 8.360 nan 0.000 0.408 133 P HA 0.163 nan 4.420 nan 0.000 0.262 133 P C 1.287 178.569 177.300 -0.031 0.000 1.182 133 P CA 1.836 64.916 63.100 -0.033 0.000 0.761 133 P CB 1.124 32.810 31.700 -0.023 0.000 0.795 134 G N 1.535 110.317 108.800 -0.031 0.000 2.412 134 G HA2 -0.428 3.532 3.960 0.000 0.000 0.252 134 G HA3 -0.428 3.532 3.960 0.000 0.000 0.252 134 G C 1.288 176.173 174.900 -0.025 0.000 1.038 134 G CA 1.065 46.152 45.100 -0.022 0.000 0.628 134 G HN 0.792 nan 8.290 nan 0.000 0.531 135 K N -0.400 119.978 120.400 -0.036 0.000 2.108 135 K HA 0.687 5.007 4.320 0.000 0.000 0.204 135 K C 1.413 177.977 176.600 -0.060 0.000 1.036 135 K CA 2.153 58.415 56.287 -0.041 0.000 0.965 135 K CB -0.278 32.197 32.500 -0.042 0.000 0.804 135 K HN 2.080 nan 8.250 nan 0.000 0.454 136 S N -0.662 114.985 115.700 -0.088 0.000 2.572 136 S HA 0.607 5.077 4.470 0.000 0.000 0.274 136 S C -0.547 173.947 174.600 -0.177 0.000 1.150 136 S CA -0.155 57.964 58.200 -0.135 0.000 0.944 136 S CB 0.958 64.060 63.200 -0.163 0.000 1.071 136 S HN 1.105 nan 8.310 nan 0.000 0.479 137 V N -1.210 118.585 119.914 -0.198 0.000 3.141 137 V HA 0.797 4.917 4.120 0.000 0.000 0.312 137 V C -1.265 174.696 176.094 -0.223 0.000 1.157 137 V CA -1.518 60.667 62.300 -0.193 0.000 1.041 137 V CB 0.869 32.617 31.823 -0.126 0.000 1.071 137 V HN 0.989 nan 8.190 nan 0.000 0.441 138 W N 0.371 121.634 121.300 -0.062 0.000 2.287 138 W HA 0.620 5.280 4.660 0.000 0.000 0.313 138 W C 0.326 176.785 176.519 -0.101 0.000 1.267 138 W CA 0.035 57.350 57.345 -0.050 0.000 1.201 138 W CB 1.464 30.900 29.460 -0.040 0.000 1.196 138 W HN 0.618 nan 8.180 nan 0.000 0.536 139 T N 3.135 117.812 114.554 0.206 0.000 2.771 139 T HA 0.354 4.704 4.350 0.000 0.000 0.281 139 T C -0.558 174.147 174.700 0.008 0.000 0.982 139 T CA -0.625 61.457 62.100 -0.029 0.000 0.978 139 T CB 0.943 69.725 68.868 -0.144 0.000 0.930 139 T HN 0.059 nan 8.240 nan 0.000 0.447 140 V N 4.286 124.130 119.914 -0.115 0.000 2.294 140 V HA 0.278 4.399 4.120 0.000 0.000 0.272 140 V C -0.714 175.321 176.094 -0.098 0.000 1.027 140 V CA -1.070 61.204 62.300 -0.044 0.000 0.823 140 V CB 0.141 31.933 31.823 -0.052 0.000 1.030 140 V HN 0.844 nan 8.190 nan 0.000 0.457 141 W N 5.615 126.950 121.300 0.059 0.000 2.388 141 W HA 0.534 5.194 4.660 0.000 0.000 0.308 141 W C -0.189 176.362 176.519 0.054 0.000 1.263 141 W CA -0.478 56.904 57.345 0.062 0.000 1.286 141 W CB 0.866 30.370 29.460 0.074 0.000 1.294 141 W HN 0.371 nan 8.180 nan 0.000 0.493 142 L N 5.611 126.976 121.223 0.237 0.000 2.276 142 L HA 0.431 4.771 4.340 0.000 0.000 0.286 142 L C -0.706 176.283 176.870 0.197 0.000 1.024 142 L CA -0.305 54.639 54.840 0.173 0.000 0.826 142 L CB 0.418 42.535 42.059 0.097 0.000 1.211 142 L HN 0.305 nan 8.230 nan 0.000 0.422 143 D N 5.036 125.563 120.400 0.212 0.000 2.344 143 D HA 0.370 5.010 4.640 0.000 0.000 0.239 143 D C -0.955 175.505 176.300 0.267 0.000 1.064 143 D CA -0.185 53.965 54.000 0.250 0.000 0.829 143 D CB 2.578 43.570 40.800 0.319 0.000 1.129 143 D HN 0.248 nan 8.370 nan 0.000 0.506 144 V N 3.404 123.434 119.914 0.194 0.000 2.409 144 V HA 0.241 4.362 4.120 0.000 0.000 0.291 144 V C -0.951 175.207 176.094 0.107 0.000 1.020 144 V CA -0.704 61.691 62.300 0.158 0.000 0.848 144 V CB 0.903 32.765 31.823 0.066 0.000 0.990 144 V HN 0.403 nan 8.190 nan 0.000 0.430 145 Y N 3.183 123.499 120.300 0.026 0.000 2.334 145 Y HA 0.477 5.027 4.550 0.000 0.000 0.336 145 Y C 0.191 176.094 175.900 0.006 0.000 0.960 145 Y CA -0.806 57.308 58.100 0.024 0.000 1.164 145 Y CB 1.979 40.458 38.460 0.032 0.000 1.155 145 Y HN 0.401 nan 8.280 nan 0.000 0.478 146 V N 6.441 126.387 119.914 0.054 0.000 2.405 146 V HA 0.046 4.166 4.120 0.000 0.000 0.264 146 V C 0.877 177.015 176.094 0.074 0.000 1.048 146 V CA 0.278 62.593 62.300 0.025 0.000 0.966 146 V CB 0.367 32.171 31.823 -0.033 0.000 1.015 146 V HN 0.847 nan 8.190 nan 0.000 0.477 147 L N 2.372 123.635 121.223 0.065 0.000 2.357 147 L HA 0.359 4.699 4.340 0.000 0.000 0.211 147 L C 0.386 177.294 176.870 0.063 0.000 1.075 147 L CA 0.640 55.526 54.840 0.076 0.000 0.830 147 L CB 0.277 42.368 42.059 0.053 0.000 0.996 147 L HN 0.554 nan 8.230 nan 0.000 0.467 148 D N -1.043 119.383 120.400 0.043 0.000 2.686 148 D HA 0.165 4.805 4.640 0.000 0.000 0.249 148 D C -1.447 174.889 176.300 0.061 0.000 1.260 148 D CA -0.460 53.574 54.000 0.057 0.000 0.910 148 D CB 1.120 41.938 40.800 0.030 0.000 1.323 148 D HN -0.087 nan 8.370 nan 0.000 0.561 149 Y N 2.253 122.562 120.300 0.014 0.000 2.556 149 Y HA 0.439 4.989 4.550 0.000 0.000 0.352 149 Y C 1.270 177.177 175.900 0.013 0.000 1.006 149 Y CA -0.040 58.068 58.100 0.013 0.000 1.277 149 Y CB 0.952 39.418 38.460 0.011 0.000 1.136 149 Y HN 0.556 nan 8.280 nan 0.000 0.523 150 G N 3.049 111.903 108.800 0.090 0.000 3.774 150 G HA2 0.434 4.394 3.960 0.000 0.000 0.287 150 G HA3 0.434 4.394 3.960 0.000 0.000 0.287 150 G C 0.291 175.248 174.900 0.094 0.000 1.030 150 G CA 0.065 45.226 45.100 0.102 0.000 0.824 150 G HN 1.082 nan 8.290 nan 0.000 0.518 151 G N 0.505 109.383 108.800 0.129 0.000 2.705 151 G HA2 0.131 4.091 3.960 0.000 0.000 0.686 151 G HA3 0.131 4.091 3.960 0.000 0.000 0.686 151 G C 0.066 174.958 174.900 -0.015 0.000 1.285 151 G CA 0.075 45.242 45.100 0.112 0.000 0.800 151 G HN 1.357 nan 8.290 nan 0.000 0.611 152 N N -1.014 117.689 118.700 0.004 0.000 2.714 152 N HA -0.179 4.561 4.740 0.000 0.000 0.253 152 N C 1.401 176.871 175.510 -0.067 0.000 1.024 152 N CA 1.702 54.743 53.050 -0.014 0.000 0.726 152 N CB -0.929 37.559 38.487 0.001 0.000 0.908 152 N HN 1.407 nan 8.380 nan 0.000 0.542 153 V N 0.027 119.840 119.914 -0.168 0.000 2.427 153 V HA -0.214 3.906 4.120 0.000 0.000 0.248 153 V C 2.319 178.350 176.094 -0.105 0.000 1.051 153 V CA 1.735 63.890 62.300 -0.242 0.000 1.048 153 V CB -0.473 31.061 31.823 -0.482 0.000 0.666 153 V HN 0.578 nan 8.190 nan 0.000 0.456 154 L N 0.759 121.950 121.223 -0.052 0.000 1.990 154 L HA -0.223 4.117 4.340 0.000 0.000 0.213 154 L C 2.070 178.947 176.870 0.011 0.000 1.072 154 L CA 2.286 57.118 54.840 -0.014 0.000 0.755 154 L CB -1.023 41.036 42.059 0.000 0.000 0.889 154 L HN 0.326 nan 8.230 nan 0.000 0.432 155 D N -0.090 120.335 120.400 0.042 0.000 2.149 155 D HA -0.154 4.486 4.640 0.000 0.000 0.198 155 D C 2.191 178.519 176.300 0.046 0.000 0.990 155 D CA 1.550 55.602 54.000 0.086 0.000 0.839 155 D CB -0.323 40.599 40.800 0.203 0.000 0.948 155 D HN 0.537 nan 8.370 nan 0.000 0.460 156 A N 0.104 122.935 122.820 0.018 0.000 1.930 156 A HA -0.143 4.177 4.320 0.000 0.000 0.217 156 A C 2.447 180.019 177.584 -0.021 0.000 1.175 156 A CA 1.014 53.043 52.037 -0.014 0.000 0.627 156 A CB -0.824 18.153 19.000 -0.038 0.000 0.815 156 A HN 0.343 nan 8.150 nan 0.000 0.443 157 C N -1.000 118.288 119.300 -0.019 0.000 2.429 157 C HA -0.073 4.387 4.460 0.000 0.000 0.277 157 C C 3.035 178.031 174.990 0.009 0.000 1.262 157 C CA 1.549 60.562 59.018 -0.008 0.000 1.733 157 C CB -1.435 26.297 27.740 -0.012 0.000 2.010 157 C HN 0.644 nan 8.230 nan 0.000 0.483 158 T N 1.635 116.198 114.554 0.014 0.000 2.708 158 T HA -0.122 4.228 4.350 0.000 0.000 0.266 158 T C 1.712 176.426 174.700 0.022 0.000 1.037 158 T CA 1.307 63.423 62.100 0.026 0.000 1.146 158 T CB -0.332 68.557 68.868 0.035 0.000 0.865 158 T HN 0.454 nan 8.240 nan 0.000 0.435 159 L N 0.755 121.979 121.223 0.001 0.000 2.046 159 L HA -0.088 4.252 4.340 0.000 0.000 0.208 159 L C 3.029 179.891 176.870 -0.014 0.000 1.077 159 L CA 1.256 56.084 54.840 -0.021 0.000 0.747 159 L CB -0.648 41.374 42.059 -0.061 0.000 0.896 159 L HN 0.243 nan 8.230 nan 0.000 0.432 160 A N -0.865 121.950 122.820 -0.010 0.000 1.930 160 A HA -0.171 4.149 4.320 0.000 0.000 0.217 160 A C 2.504 180.108 177.584 0.033 0.000 1.175 160 A CA 2.008 54.046 52.037 0.003 0.000 0.627 160 A CB -0.523 18.479 19.000 0.003 0.000 0.815 160 A HN 0.369 nan 8.150 nan 0.000 0.443 161 S N -0.489 115.235 115.700 0.041 0.000 2.355 161 S HA -0.104 4.366 4.470 0.000 0.000 0.222 161 S C 1.921 176.566 174.600 0.074 0.000 1.031 161 S CA 1.352 59.586 58.200 0.056 0.000 0.993 161 S CB -0.436 62.794 63.200 0.050 0.000 0.859 161 S HN 0.332 nan 8.310 nan 0.000 0.453 162 V N 2.144 122.110 119.914 0.086 0.000 2.295 162 V HA -0.201 3.919 4.120 0.000 0.000 0.246 162 V C 2.677 178.891 176.094 0.201 0.000 1.049 162 V CA 1.772 64.163 62.300 0.153 0.000 1.024 162 V CB -1.216 30.686 31.823 0.131 0.000 0.648 162 V HN 0.535 nan 8.190 nan 0.000 0.447 163 A N -0.081 122.803 122.820 0.106 0.000 1.902 163 A HA -0.141 4.179 4.320 0.000 0.000 0.217 163 A C 2.413 180.067 177.584 0.116 0.000 1.181 163 A CA 2.195 54.289 52.037 0.094 0.000 0.623 163 A CB -0.796 18.218 19.000 0.024 0.000 0.818 163 A HN 0.585 nan 8.150 nan 0.000 0.443 164 A N -0.304 122.568 122.820 0.087 0.000 1.902 164 A HA -0.026 4.294 4.320 0.000 0.000 0.217 164 A C 2.168 179.787 177.584 0.059 0.000 1.181 164 A CA 1.467 53.547 52.037 0.072 0.000 0.623 164 A CB -0.597 18.444 19.000 0.067 0.000 0.818 164 A HN 0.473 nan 8.150 nan 0.000 0.443 165 L N -2.367 118.891 121.223 0.059 0.000 2.046 165 L HA -0.206 4.134 4.340 0.000 0.000 0.208 165 L C 2.486 179.320 176.870 -0.061 0.000 1.077 165 L CA 1.442 56.271 54.840 -0.018 0.000 0.747 165 L CB -0.592 41.442 42.059 -0.041 0.000 0.896 165 L HN 0.459 nan 8.230 nan 0.000 0.432 166 Y N -0.635 119.650 120.300 -0.025 0.000 2.497 166 Y HA -0.158 4.392 4.550 0.000 0.000 0.292 166 Y C 2.428 178.309 175.900 -0.033 0.000 1.137 166 Y CA 1.187 59.270 58.100 -0.028 0.000 1.285 166 Y CB -0.209 38.245 38.460 -0.010 0.000 0.991 166 Y HN 0.272 nan 8.280 nan 0.000 0.556 167 N N -0.461 118.300 118.700 0.102 0.000 2.353 167 N HA -0.043 4.697 4.740 0.000 0.000 0.185 167 N C -0.291 175.211 175.510 -0.014 0.000 1.098 167 N CA 0.212 53.293 53.050 0.050 0.000 0.872 167 N CB 0.245 38.767 38.487 0.058 0.000 0.970 167 N HN 0.074 nan 8.380 nan 0.000 0.467 168 T N 1.785 116.307 114.554 -0.052 0.000 2.834 168 T HA 0.125 4.475 4.350 0.000 0.000 0.298 168 T C -0.047 174.541 174.700 -0.186 0.000 0.966 168 T CA 0.172 62.206 62.100 -0.111 0.000 1.141 168 T CB 1.102 69.893 68.868 -0.128 0.000 0.905 168 T HN -0.007 nan 8.240 nan 0.000 0.535 169 K N 2.464 122.717 120.400 -0.245 0.000 2.172 169 K HA 0.517 4.837 4.320 0.000 0.000 0.276 169 K C -0.555 175.678 176.600 -0.611 0.000 1.013 169 K CA -0.440 55.609 56.287 -0.397 0.000 0.913 169 K CB 1.144 33.383 32.500 -0.435 0.000 1.055 169 K HN 0.327 nan 8.250 nan 0.000 0.461 170 V N 4.205 123.774 119.914 -0.575 0.000 2.532 170 V HA 0.381 4.501 4.120 0.000 0.000 0.295 170 V C -0.580 175.188 176.094 -0.544 0.000 1.041 170 V CA -0.836 61.097 62.300 -0.611 0.000 0.926 170 V CB 0.642 32.172 31.823 -0.489 0.000 0.992 170 V HN 0.571 nan 8.190 nan 0.000 0.457 171 Y N 1.297 121.528 120.300 -0.115 0.000 2.519 171 Y HA 0.625 5.175 4.550 0.000 0.000 0.324 171 Y C 0.822 176.805 175.900 0.138 0.000 1.214 171 Y CA -0.732 57.389 58.100 0.035 0.000 1.260 171 Y CB 0.804 39.306 38.460 0.070 0.000 1.311 171 Y HN 0.633 nan 8.280 nan 0.000 0.505 172 K N 0.350 120.928 120.400 0.297 0.000 2.355 172 K HA 0.495 4.815 4.320 0.000 0.000 0.270 172 K C -0.861 175.874 176.600 0.224 0.000 1.003 172 K CA -0.407 56.005 56.287 0.209 0.000 0.957 172 K CB -0.087 32.498 32.500 0.142 0.000 0.939 172 K HN 0.513 nan 8.250 nan 0.000 0.482 173 V N 1.939 121.957 119.914 0.174 0.000 2.293 173 V HA 0.465 4.585 4.120 0.000 0.000 0.275 173 V C 0.610 176.736 176.094 0.053 0.000 1.021 173 V CA -0.599 61.770 62.300 0.115 0.000 0.815 173 V CB 0.519 32.391 31.823 0.083 0.000 1.025 173 V HN 0.986 nan 8.190 nan 0.000 0.448 174 E N 3.153 123.377 120.200 0.040 0.000 2.159 174 E HA 0.529 4.879 4.350 0.000 0.000 0.272 174 E C 0.235 176.835 176.600 -0.001 0.000 1.138 174 E CA 0.495 56.907 56.400 0.020 0.000 0.915 174 E CB 0.503 30.214 29.700 0.019 0.000 1.028 174 E HN 0.995 nan 8.360 nan 0.000 0.423 181 S N 0.029 115.710 115.700 -0.031 0.000 2.546 181 S HA 0.860 5.330 4.470 0.000 0.000 0.274 181 S C -0.695 173.911 174.600 0.010 0.000 1.121 181 S CA -0.245 57.948 58.200 -0.012 0.000 0.887 181 S CB 1.756 64.954 63.200 -0.003 0.000 1.094 181 S HN 1.491 nan 8.310 nan 0.000 0.474 182 V N 2.959 122.892 119.914 0.032 0.000 2.532 182 V HA 0.549 4.669 4.120 0.000 0.000 0.295 182 V C 0.086 176.211 176.094 0.051 0.000 1.041 182 V CA -1.032 61.322 62.300 0.091 0.000 0.926 182 V CB 1.628 33.541 31.823 0.150 0.000 0.992 182 V HN 0.895 nan 8.190 nan 0.000 0.457 183 N N 3.220 121.965 118.700 0.075 0.000 2.626 183 N HA 0.260 5.000 4.740 0.000 0.000 0.242 183 N C 0.256 175.748 175.510 -0.030 0.000 1.005 183 N CA -0.446 52.620 53.050 0.026 0.000 0.905 183 N CB 1.038 39.559 38.487 0.057 0.000 1.128 183 N HN 0.622 nan 8.380 nan 0.000 0.512 184 K N 1.759 122.040 120.400 -0.199 0.000 2.546 184 K HA 0.032 4.352 4.320 0.000 0.000 0.198 184 K C 0.078 176.482 176.600 -0.327 0.000 1.028 184 K CA 0.189 56.121 56.287 -0.591 0.000 1.150 184 K CB 0.059 32.194 32.500 -0.609 0.000 0.876 184 K HN 0.544 nan 8.250 nan 0.000 0.508 185 N N -0.807 117.859 118.700 -0.056 0.000 2.194 185 N HA 0.006 4.746 4.740 0.000 0.000 0.231 185 N C -0.493 175.082 175.510 0.109 0.000 1.247 185 N CA -0.082 52.994 53.050 0.043 0.000 0.884 185 N CB 0.376 38.868 38.487 0.009 0.000 1.146 185 N HN 0.042 nan 8.380 nan 0.000 0.516 186 E N 0.399 120.699 120.200 0.167 0.000 2.186 186 E HA 0.517 4.867 4.350 0.000 0.000 0.255 186 E C -1.067 175.665 176.600 0.220 0.000 0.881 186 E CA -0.871 55.622 56.400 0.153 0.000 0.752 186 E CB 1.050 30.814 29.700 0.106 0.000 1.176 186 E HN 0.150 nan 8.360 nan 0.000 0.421 187 V N 4.047 124.040 119.914 0.133 0.000 2.387 187 V HA 0.036 4.156 4.120 0.000 0.000 0.260 187 V C 1.548 177.620 176.094 -0.037 0.000 1.054 187 V CA -0.073 62.217 62.300 -0.017 0.000 0.967 187 V CB 0.700 32.471 31.823 -0.087 0.000 1.036 187 V HN 0.777 nan 8.190 nan 0.000 0.481 188 V N 4.648 124.537 119.914 -0.042 0.000 2.453 188 V HA 0.203 4.324 4.120 0.000 0.000 0.247 188 V C 1.343 177.402 176.094 -0.057 0.000 1.048 188 V CA 2.141 64.430 62.300 -0.019 0.000 1.049 188 V CB -0.042 31.798 31.823 0.029 0.000 0.672 188 V HN 1.026 nan 8.190 nan 0.000 0.457 189 G N -1.300 107.429 108.800 -0.119 0.000 2.435 189 G HA2 0.335 4.295 3.960 0.000 0.000 0.228 189 G HA3 0.335 4.295 3.960 0.000 0.000 0.228 189 G C -1.392 173.401 174.900 -0.179 0.000 1.198 189 G CA -0.598 44.429 45.100 -0.121 0.000 0.948 189 G HN 0.101 nan 8.290 nan 0.000 0.487 190 K N -0.845 119.455 120.400 -0.166 0.000 2.372 190 K HA 0.660 4.980 4.320 0.000 0.000 0.251 190 K C -1.252 175.216 176.600 -0.221 0.000 1.055 190 K CA -0.964 55.206 56.287 -0.195 0.000 0.879 190 K CB 1.981 34.392 32.500 -0.148 0.000 1.384 190 K HN 0.205 nan 8.250 nan 0.000 0.465 191 L N 2.946 124.019 121.223 -0.250 0.000 2.426 191 L HA 0.155 4.495 4.340 0.000 0.000 0.271 191 L C -1.956 174.771 176.870 -0.239 0.000 1.169 191 L CA -1.637 53.047 54.840 -0.259 0.000 0.836 191 L CB -0.200 41.694 42.059 -0.274 0.000 1.112 191 L HN 0.404 nan 8.230 nan 0.000 0.465 192 P HA 0.118 nan 4.420 nan 0.000 0.256 192 P C -0.908 176.265 177.300 -0.213 0.000 1.688 192 P CA 0.051 63.050 63.100 -0.168 0.000 1.162 192 P CB -0.222 31.407 31.700 -0.118 0.000 1.870 193 L N 3.005 124.062 121.223 -0.278 0.000 2.282 193 L HA 0.324 4.664 4.340 0.000 0.000 0.288 193 L C 1.593 178.309 176.870 -0.257 0.000 1.033 193 L CA -0.611 54.023 54.840 -0.342 0.000 0.807 193 L CB 1.019 42.682 42.059 -0.661 0.000 1.209 193 L HN 0.057 nan 8.230 nan 0.000 0.423 194 N N 1.908 120.399 118.700 -0.348 0.000 2.251 194 N HA -0.001 4.739 4.740 0.000 0.000 0.181 194 N C -0.681 174.669 175.510 -0.267 0.000 1.019 194 N CA 1.075 53.864 53.050 -0.434 0.000 0.862 194 N CB 0.295 38.285 38.487 -0.829 0.000 0.992 194 N HN 0.550 nan 8.380 nan 0.000 0.429 195 Y N -2.265 118.113 120.300 0.129 0.000 2.677 195 Y HA 0.532 5.082 4.550 0.000 0.000 0.334 195 Y C -2.949 173.102 175.900 0.251 0.000 1.196 195 Y CA -2.608 55.604 58.100 0.186 0.000 1.059 195 Y CB 0.065 38.584 38.460 0.098 0.000 1.315 195 Y HN -0.193 nan 8.280 nan 0.000 0.455 196 P HA 0.400 nan 4.420 nan 0.000 0.274 196 P C -0.932 176.524 177.300 0.260 0.000 1.256 196 P CA -0.245 63.026 63.100 0.285 0.000 0.795 196 P CB 2.164 33.869 31.700 0.010 0.000 1.038 197 V N 0.452 120.478 119.914 0.187 0.000 2.876 197 V HA 0.422 4.543 4.120 0.000 0.000 0.312 197 V C -0.014 176.138 176.094 0.097 0.000 1.085 197 V CA -0.745 61.643 62.300 0.146 0.000 0.945 197 V CB 2.439 34.358 31.823 0.160 0.000 1.017 197 V HN 0.498 nan 8.190 nan 0.000 0.428 198 V N 0.830 120.804 119.914 0.100 0.000 2.823 198 V HA 0.798 4.918 4.120 0.000 0.000 0.312 198 V C -0.348 175.824 176.094 0.129 0.000 1.072 198 V CA -0.448 61.904 62.300 0.086 0.000 0.937 198 V CB 1.937 33.791 31.823 0.051 0.000 1.013 198 V HN 0.784 nan 8.190 nan 0.000 0.430 199 T N 4.937 119.557 114.554 0.110 0.000 2.779 199 T HA 0.739 5.089 4.350 0.000 0.000 0.280 199 T C -0.567 174.258 174.700 0.209 0.000 0.987 199 T CA 0.021 62.202 62.100 0.136 0.000 0.966 199 T CB 1.115 70.031 68.868 0.079 0.000 0.933 199 T HN 0.564 nan 8.240 nan 0.000 0.442 200 I N 2.694 123.441 120.570 0.296 0.000 2.362 200 I HA 0.312 4.482 4.170 0.000 0.000 0.289 200 I C 0.274 176.571 176.117 0.300 0.000 0.994 200 I CA -0.040 61.482 61.300 0.371 0.000 1.158 200 I CB 1.735 39.990 38.000 0.425 0.000 1.315 200 I HN 0.509 nan 8.210 nan 0.000 0.451 201 S N 5.040 120.861 115.700 0.202 0.000 2.480 201 S HA 0.639 5.109 4.470 0.000 0.000 0.286 201 S C -0.360 174.289 174.600 0.083 0.000 1.180 201 S CA -0.613 57.654 58.200 0.113 0.000 1.075 201 S CB 1.305 64.537 63.200 0.054 0.000 0.996 201 S HN 0.289 nan 8.310 nan 0.000 0.487 202 V N 2.777 122.762 119.914 0.118 0.000 2.409 202 V HA 0.697 4.817 4.120 0.000 0.000 0.291 202 V C 0.085 176.220 176.094 0.068 0.000 1.020 202 V CA -0.780 61.577 62.300 0.095 0.000 0.848 202 V CB 1.354 33.283 31.823 0.176 0.000 0.990 202 V HN 0.960 nan 8.190 nan 0.000 0.430 203 A N 4.154 126.997 122.820 0.039 0.000 2.305 203 A HA 0.770 5.090 4.320 0.000 0.000 0.322 203 A C -0.241 177.385 177.584 0.070 0.000 1.187 203 A CA -0.676 51.392 52.037 0.052 0.000 0.825 203 A CB 0.971 20.004 19.000 0.054 0.000 1.164 203 A HN 0.779 nan 8.150 nan 0.000 0.498 204 K N 2.202 122.649 120.400 0.078 0.000 2.267 204 K HA 0.498 4.819 4.320 0.000 0.000 0.282 204 K C -1.419 175.256 176.600 0.125 0.000 1.078 204 K CA 0.064 56.406 56.287 0.091 0.000 0.903 204 K CB 0.600 33.139 32.500 0.066 0.000 1.111 204 K HN 0.330 nan 8.250 nan 0.000 0.475 205 V N 5.377 125.410 119.914 0.198 0.000 2.443 205 V HA 0.240 4.360 4.120 0.000 0.000 0.293 205 V C 0.276 176.549 176.094 0.298 0.000 1.021 205 V CA -0.577 61.877 62.300 0.256 0.000 0.848 205 V CB 0.881 32.950 31.823 0.409 0.000 0.998 205 V HN 1.109 nan 8.190 nan 0.000 0.424 206 D N 3.423 123.932 120.400 0.181 0.000 3.996 206 D HA -0.288 4.353 4.640 0.000 0.000 0.140 206 D C 1.373 177.698 176.300 0.043 0.000 0.829 206 D CA 2.327 56.407 54.000 0.135 0.000 1.111 206 D CB -0.216 40.726 40.800 0.238 0.000 0.516 206 D HN 0.793 nan 8.370 nan 0.000 0.517 207 K N -0.152 120.181 120.400 -0.112 0.000 2.399 207 K HA 0.207 4.527 4.320 0.000 0.000 0.204 207 K C -0.300 176.057 176.600 -0.405 0.000 1.023 207 K CA -0.170 55.939 56.287 -0.297 0.000 1.127 207 K CB 0.242 32.502 32.500 -0.401 0.000 0.856 207 K HN 0.378 nan 8.250 nan 0.000 0.514 208 Y N 0.957 121.311 120.300 0.090 0.000 2.487 208 Y HA 0.457 5.007 4.550 0.000 0.000 0.337 208 Y C -0.169 175.737 175.900 0.010 0.000 1.076 208 Y CA -1.271 56.861 58.100 0.053 0.000 1.115 208 Y CB 1.668 40.194 38.460 0.109 0.000 1.235 208 Y HN -0.153 nan 8.280 nan 0.000 0.468 209 L N 2.935 124.226 121.223 0.114 0.000 2.322 209 L HA 0.712 5.052 4.340 0.000 0.000 0.281 209 L C -1.065 175.770 176.870 -0.058 0.000 1.014 209 L CA -0.947 53.915 54.840 0.036 0.000 0.815 209 L CB 1.606 43.684 42.059 0.032 0.000 1.247 209 L HN 0.340 nan 8.230 nan 0.000 0.421 210 V N 3.749 123.616 119.914 -0.079 0.000 2.638 210 V HA 0.382 4.502 4.120 0.000 0.000 0.306 210 V C -0.140 175.884 176.094 -0.116 0.000 1.052 210 V CA -0.624 61.571 62.300 -0.174 0.000 0.885 210 V CB 2.764 34.427 31.823 -0.267 0.000 0.999 210 V HN 0.398 nan 8.190 nan 0.000 0.424 211 V N 3.889 123.710 119.914 -0.155 0.000 2.607 211 V HA 0.326 4.447 4.120 0.000 0.000 0.289 211 V C 0.384 176.286 176.094 -0.320 0.000 1.053 211 V CA -0.007 62.174 62.300 -0.199 0.000 0.996 211 V CB 1.242 32.944 31.823 -0.203 0.000 0.995 211 V HN 1.137 nan 8.190 nan 0.000 0.476 212 D N 3.656 123.823 120.400 -0.388 0.000 3.082 212 D HA -0.119 4.521 4.640 0.000 0.000 0.234 212 D C -2.338 173.848 176.300 -0.190 0.000 1.159 212 D CA -0.033 53.715 54.000 -0.421 0.000 0.875 212 D CB -0.050 40.184 40.800 -0.943 0.000 0.946 212 D HN 0.386 nan 8.370 nan 0.000 0.411 213 P HA 0.140 nan 4.420 nan 0.000 0.276 213 P C 0.056 177.363 177.300 0.012 0.000 1.230 213 P CA -0.188 62.905 63.100 -0.013 0.000 0.776 213 P CB 0.800 32.516 31.700 0.027 0.000 0.888 214 D N 2.735 123.155 120.400 0.033 0.000 2.440 214 D HA -0.008 4.632 4.640 0.000 0.000 0.269 214 D C 1.298 177.642 176.300 0.073 0.000 1.249 214 D CA -0.466 53.562 54.000 0.048 0.000 1.055 214 D CB -0.237 40.590 40.800 0.045 0.000 1.104 214 D HN 0.057 nan 8.370 nan 0.000 0.561 215 L N -0.051 121.221 121.223 0.081 0.000 1.994 215 L HA -0.124 4.217 4.340 0.000 0.000 0.208 215 L C 1.575 178.483 176.870 0.064 0.000 1.071 215 L CA 1.995 56.891 54.840 0.095 0.000 0.745 215 L CB -1.069 41.046 42.059 0.093 0.000 0.892 215 L HN 0.361 nan 8.230 nan 0.000 0.431 216 D N -0.543 119.886 120.400 0.049 0.000 2.117 216 D HA -0.190 4.450 4.640 0.000 0.000 0.197 216 D C 2.160 178.485 176.300 0.042 0.000 0.987 216 D CA 1.344 55.363 54.000 0.031 0.000 0.829 216 D CB -0.000 40.811 40.800 0.018 0.000 0.961 216 D HN 0.453 nan 8.370 nan 0.000 0.460 217 E N 0.430 120.673 120.200 0.071 0.000 2.110 217 E HA -0.147 4.203 4.350 0.000 0.000 0.193 217 E C 1.983 178.637 176.600 0.089 0.000 0.988 217 E CA 0.740 57.204 56.400 0.107 0.000 0.804 217 E CB 0.016 29.807 29.700 0.153 0.000 0.745 217 E HN 0.379 nan 8.360 nan 0.000 0.458 218 E N 0.158 120.404 120.200 0.077 0.000 2.153 218 E HA -0.143 4.207 4.350 0.000 0.000 0.194 218 E C 2.095 178.726 176.600 0.052 0.000 0.988 218 E CA 1.308 57.751 56.400 0.072 0.000 0.811 218 E CB 0.030 29.785 29.700 0.092 0.000 0.746 218 E HN 0.219 nan 8.360 nan 0.000 0.466 219 S N 0.632 116.356 115.700 0.039 0.000 2.489 219 S HA -0.059 4.412 4.470 0.000 0.000 0.228 219 S C 1.946 176.556 174.600 0.017 0.000 0.995 219 S CA 0.578 58.789 58.200 0.019 0.000 0.934 219 S CB -0.424 62.779 63.200 0.005 0.000 0.771 219 S HN 0.417 nan 8.310 nan 0.000 0.522 220 I N -1.136 119.449 120.570 0.026 0.000 4.181 220 I HA 0.380 4.550 4.170 0.000 0.000 0.331 220 I C 0.774 176.918 176.117 0.046 0.000 1.312 220 I CA -0.803 60.510 61.300 0.022 0.000 1.146 220 I CB -0.143 37.856 38.000 -0.001 0.000 1.074 220 I HN 0.204 nan 8.210 nan 0.000 0.402 221 M N 0.764 120.402 119.600 0.063 0.000 2.250 221 M HA 0.214 4.694 4.480 0.000 0.000 0.325 221 M C 0.081 176.414 176.300 0.055 0.000 1.084 221 M CA 0.441 55.788 55.300 0.077 0.000 1.161 221 M CB 0.566 33.213 32.600 0.079 0.000 1.481 221 M HN -0.087 nan 8.290 nan 0.000 0.449 222 D N 1.836 122.270 120.400 0.058 0.000 2.091 222 D HA 0.231 4.871 4.640 0.000 0.000 0.199 222 D C 0.405 176.725 176.300 0.033 0.000 0.980 222 D CA 1.709 55.733 54.000 0.040 0.000 0.831 222 D CB 0.099 40.923 40.800 0.040 0.000 0.987 222 D HN 0.754 nan 8.370 nan 0.000 0.460 223 A N -0.666 122.176 122.820 0.037 0.000 2.601 223 A HA 0.561 4.881 4.320 0.000 0.000 0.291 223 A C -1.359 176.243 177.584 0.030 0.000 1.075 223 A CA -0.825 51.227 52.037 0.026 0.000 0.671 223 A CB 1.554 20.563 19.000 0.016 0.000 1.277 223 A HN 0.054 nan 8.150 nan 0.000 0.417 224 K N 0.281 120.691 120.400 0.016 0.000 2.385 224 K HA 0.869 5.189 4.320 0.000 0.000 0.248 224 K C -1.529 175.055 176.600 -0.027 0.000 0.955 224 K CA -0.615 55.680 56.287 0.012 0.000 0.816 224 K CB 2.279 34.791 32.500 0.020 0.000 1.250 224 K HN 0.796 nan 8.250 nan 0.000 0.434 225 I N 1.361 121.906 120.570 -0.041 0.000 2.498 225 I HA 0.300 4.470 4.170 0.000 0.000 0.290 225 I C -1.485 174.489 176.117 -0.238 0.000 1.032 225 I CA -0.453 60.740 61.300 -0.180 0.000 1.073 225 I CB 2.294 40.174 38.000 -0.200 0.000 1.251 225 I HN 0.796 nan 8.210 nan 0.000 0.426 226 S N 6.951 122.439 115.700 -0.353 0.000 2.449 226 S HA 0.617 5.087 4.470 0.000 0.000 0.310 226 S C -0.938 173.415 174.600 -0.411 0.000 1.096 226 S CA -0.366 57.700 58.200 -0.223 0.000 1.095 226 S CB 0.888 64.030 63.200 -0.097 0.000 1.007 226 S HN 0.373 nan 8.310 nan 0.000 0.474 227 F N 1.206 121.140 119.950 -0.026 0.000 2.469 227 F HA 0.495 5.022 4.527 0.000 0.000 0.332 227 F C 0.718 176.368 175.800 -0.250 0.000 1.103 227 F CA -0.626 57.266 58.000 -0.181 0.000 0.979 227 F CB 1.735 40.614 39.000 -0.201 0.000 1.137 227 F HN 0.348 nan 8.300 nan 0.000 0.463 228 S N 2.532 118.118 115.700 -0.190 0.000 2.437 228 S HA 0.601 5.071 4.470 0.000 0.000 0.305 228 S C -1.275 173.127 174.600 -0.329 0.000 1.109 228 S CA -0.561 57.552 58.200 -0.145 0.000 1.099 228 S CB 0.480 63.645 63.200 -0.058 0.000 1.004 228 S HN 0.418 nan 8.310 nan 0.000 0.475 229 Y N 0.812 121.151 120.300 0.064 0.000 2.485 229 Y HA 0.495 5.045 4.550 0.000 0.000 0.345 229 Y C 1.049 176.934 175.900 -0.026 0.000 0.998 229 Y CA -0.968 57.141 58.100 0.016 0.000 1.059 229 Y CB 1.540 40.001 38.460 0.001 0.000 1.234 229 Y HN 0.613 nan 8.280 nan 0.000 0.461 230 T N -1.632 112.966 114.554 0.074 0.000 2.927 230 T HA 0.292 4.642 4.350 0.000 0.000 0.281 230 T C -2.214 172.406 174.700 -0.132 0.000 0.998 230 T CA -2.237 59.773 62.100 -0.150 0.000 1.019 230 T CB 1.627 70.239 68.868 -0.427 0.000 1.061 230 T HN 0.289 nan 8.240 nan 0.000 0.518 231 P HA -0.122 nan 4.420 nan 0.000 0.216 231 P C 1.009 178.239 177.300 -0.115 0.000 1.150 231 P CA 1.190 64.213 63.100 -0.127 0.000 0.843 231 P CB -0.079 31.558 31.700 -0.105 0.000 0.787 232 D N -0.850 119.463 120.400 -0.145 0.000 2.323 232 D HA -0.021 4.619 4.640 0.000 0.000 0.239 232 D C 0.300 176.563 176.300 -0.061 0.000 1.129 232 D CA -0.189 53.757 54.000 -0.091 0.000 0.865 232 D CB -0.587 40.166 40.800 -0.078 0.000 0.913 232 D HN -0.071 nan 8.370 nan 0.000 0.517 233 L N -0.603 120.592 121.223 -0.047 0.000 3.608 233 L HA -0.220 4.120 4.340 0.000 0.000 0.422 233 L C 0.116 177.060 176.870 0.123 0.000 1.260 233 L CA 0.387 55.234 54.840 0.012 0.000 0.889 233 L CB -2.340 39.659 42.059 -0.099 0.000 1.821 233 L HN 0.265 nan 8.230 nan 0.000 0.884 234 K N 0.193 120.650 120.400 0.096 0.000 2.205 234 K HA 0.527 4.847 4.320 0.000 0.000 0.279 234 K C 0.477 177.149 176.600 0.120 0.000 1.027 234 K CA -0.718 55.622 56.287 0.088 0.000 0.932 234 K CB 0.646 33.157 32.500 0.017 0.000 1.032 234 K HN 0.232 nan 8.250 nan 0.000 0.466 235 I N 4.115 124.726 120.570 0.069 0.000 2.556 235 I HA -0.048 4.122 4.170 0.000 0.000 0.284 235 I C 0.715 176.798 176.117 -0.056 0.000 1.114 235 I CA -0.058 61.190 61.300 -0.087 0.000 1.418 235 I CB 1.108 39.083 38.000 -0.041 0.000 1.394 235 I HN 0.450 nan 8.210 nan 0.000 0.552 236 V N 4.844 124.702 119.914 -0.094 0.000 3.451 236 V HA 0.423 4.543 4.120 0.000 0.000 0.288 236 V C 0.446 176.518 176.094 -0.037 0.000 1.502 236 V CA 0.345 62.626 62.300 -0.032 0.000 1.026 236 V CB 0.870 32.695 31.823 0.003 0.000 0.840 236 V HN 0.942 nan 8.190 nan 0.000 0.437 237 G N 0.231 108.987 108.800 -0.073 0.000 2.655 237 G HA2 0.623 4.583 3.960 0.000 0.000 0.296 237 G HA3 0.623 4.583 3.960 0.000 0.000 0.296 237 G C -1.722 173.111 174.900 -0.112 0.000 1.485 237 G CA -0.420 44.638 45.100 -0.070 0.000 0.869 237 G HN 0.019 nan 8.290 nan 0.000 0.540 238 I N 0.192 120.685 120.570 -0.127 0.000 2.619 238 I HA 0.580 4.750 4.170 0.000 0.000 0.292 238 I C -0.723 175.272 176.117 -0.205 0.000 1.100 238 I CA -0.875 60.278 61.300 -0.245 0.000 1.043 238 I CB 2.715 40.567 38.000 -0.248 0.000 1.239 238 I HN 0.458 nan 8.210 nan 0.000 0.420 239 Q N 5.426 125.073 119.800 -0.254 0.000 2.295 239 Q HA 0.312 4.652 4.340 0.000 0.000 0.259 239 Q C -1.174 174.715 176.000 -0.184 0.000 0.966 239 Q CA -0.669 55.033 55.803 -0.168 0.000 0.763 239 Q CB 1.800 30.472 28.738 -0.111 0.000 1.283 239 Q HN 0.513 nan 8.270 nan 0.000 0.445 240 K N 1.954 122.268 120.400 -0.144 0.000 2.237 240 K HA 0.558 4.879 4.320 0.000 0.000 0.270 240 K C -0.900 175.662 176.600 -0.064 0.000 1.015 240 K CA 0.001 56.224 56.287 -0.107 0.000 0.949 240 K CB 0.960 33.415 32.500 -0.076 0.000 0.976 240 K HN 0.600 nan 8.250 nan 0.000 0.472 241 S N 0.643 116.317 115.700 -0.044 0.000 2.564 241 S HA 0.786 5.257 4.470 0.000 0.000 0.274 241 S C -1.304 173.293 174.600 -0.005 0.000 1.124 241 S CA 0.226 58.414 58.200 -0.020 0.000 0.869 241 S CB 1.653 64.845 63.200 -0.013 0.000 1.105 241 S HN 1.077 nan 8.310 nan 0.000 0.472 242 G N 2.170 110.972 108.800 0.003 0.000 2.570 242 G HA2 -0.078 3.882 3.960 0.000 0.000 0.686 242 G HA3 -0.078 3.882 3.960 0.000 0.000 0.686 242 G C -0.069 174.835 174.900 0.006 0.000 1.257 242 G CA -0.334 44.771 45.100 0.009 0.000 0.846 242 G HN 0.660 nan 8.290 nan 0.000 0.627 243 K N -0.137 120.268 120.400 0.008 0.000 2.211 243 K HA 0.063 4.383 4.320 0.000 0.000 0.203 243 K C 1.842 178.445 176.600 0.006 0.000 1.050 243 K CA 1.388 57.678 56.287 0.005 0.000 0.945 243 K CB -0.102 32.401 32.500 0.005 0.000 0.732 243 K HN 0.793 nan 8.250 nan 0.000 0.451 244 G N -0.119 108.686 108.800 0.009 0.000 2.613 244 G HA2 0.313 4.274 3.960 0.000 0.000 0.303 244 G HA3 0.313 4.274 3.960 0.000 0.000 0.303 244 G C -0.499 174.407 174.900 0.009 0.000 1.312 244 G CA -0.534 44.572 45.100 0.010 0.000 1.036 244 G HN 0.215 nan 8.290 nan 0.000 0.513 245 S N -1.718 113.988 115.700 0.010 0.000 2.786 245 S HA 0.831 5.301 4.470 0.000 0.000 0.307 245 S C -0.363 174.245 174.600 0.014 0.000 1.121 245 S CA -0.699 57.507 58.200 0.009 0.000 0.975 245 S CB 1.812 65.016 63.200 0.007 0.000 1.220 245 S HN 0.613 nan 8.310 nan 0.000 0.550 246 M N 1.837 121.446 119.600 0.014 0.000 2.413 246 M HA 0.360 4.840 4.480 0.000 0.000 0.287 246 M C -0.576 175.735 176.300 0.019 0.000 1.186 246 M CA -0.401 54.912 55.300 0.021 0.000 0.927 246 M CB 2.436 35.052 32.600 0.027 0.000 1.715 246 M HN 1.075 nan 8.290 nan 0.000 0.478 247 S N 2.714 118.425 115.700 0.019 0.000 2.614 247 S HA 0.378 4.848 4.470 0.000 0.000 0.265 247 S C 1.015 175.630 174.600 0.024 0.000 1.303 247 S CA -0.675 57.535 58.200 0.016 0.000 1.000 247 S CB 0.682 63.887 63.200 0.008 0.000 0.935 247 S HN 0.786 nan 8.310 nan 0.000 0.551 248 L N 0.817 122.053 121.223 0.021 0.000 1.990 248 L HA -0.205 4.135 4.340 0.000 0.000 0.213 248 L C 3.045 179.934 176.870 0.031 0.000 1.072 248 L CA 1.826 56.682 54.840 0.027 0.000 0.755 248 L CB -0.744 41.326 42.059 0.019 0.000 0.889 248 L HN 0.770 nan 8.230 nan 0.000 0.432 249 Q N -0.555 119.257 119.800 0.020 0.000 2.224 249 Q HA -0.178 4.162 4.340 0.000 0.000 0.203 249 Q C 1.788 177.802 176.000 0.023 0.000 0.970 249 Q CA 1.031 56.844 55.803 0.017 0.000 0.865 249 Q CB -0.016 28.725 28.738 0.006 0.000 0.922 249 Q HN 0.470 nan 8.270 nan 0.000 0.445 250 D N 0.683 121.099 120.400 0.028 0.000 2.097 250 D HA -0.150 4.490 4.640 0.000 0.000 0.195 250 D C 1.763 178.106 176.300 0.071 0.000 0.989 250 D CA 1.072 55.095 54.000 0.039 0.000 0.827 250 D CB -0.086 40.736 40.800 0.037 0.000 0.966 250 D HN 0.251 nan 8.370 nan 0.000 0.456 251 I N 0.887 121.510 120.570 0.088 0.000 2.252 251 I HA -0.225 3.945 4.170 0.000 0.000 0.245 251 I C 2.208 178.407 176.117 0.136 0.000 1.102 251 I CA 0.917 62.310 61.300 0.155 0.000 1.385 251 I CB -0.118 37.965 38.000 0.139 0.000 1.064 251 I HN -0.077 nan 8.210 nan 0.000 0.414 252 D N 0.837 121.280 120.400 0.071 0.000 2.106 252 D HA -0.251 4.389 4.640 0.000 0.000 0.191 252 D C 2.170 178.469 176.300 -0.003 0.000 0.997 252 D CA 1.796 55.814 54.000 0.030 0.000 0.834 252 D CB -0.078 40.733 40.800 0.019 0.000 0.956 252 D HN 0.374 nan 8.370 nan 0.000 0.448 253 Q N -0.264 119.540 119.800 0.006 0.000 2.124 253 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 253 Q C 2.258 178.246 176.000 -0.019 0.000 0.977 253 Q CA 1.335 57.132 55.803 -0.010 0.000 0.850 253 Q CB -0.141 28.598 28.738 0.001 0.000 0.901 253 Q HN 0.320 nan 8.270 nan 0.000 0.429 254 A N 1.474 124.310 122.820 0.027 0.000 1.908 254 A HA -0.275 4.045 4.320 0.000 0.000 0.218 254 A C 1.962 179.457 177.584 -0.147 0.000 1.181 254 A CA 1.941 54.017 52.037 0.065 0.000 0.627 254 A CB -0.522 18.637 19.000 0.266 0.000 0.818 254 A HN 0.443 nan 8.150 nan 0.000 0.445 255 E N 0.397 120.371 120.200 -0.376 0.000 2.107 255 E HA -0.153 4.197 4.350 0.000 0.000 0.191 255 E C 1.707 178.082 176.600 -0.374 0.000 0.982 255 E CA 1.537 57.417 56.400 -0.867 0.000 0.809 255 E CB -0.523 28.699 29.700 -0.797 0.000 0.756 255 E HN 0.515 nan 8.360 nan 0.000 0.459 256 N N 0.065 118.643 118.700 -0.204 0.000 2.036 256 N HA -0.139 4.601 4.740 0.000 0.000 0.195 256 N C 1.681 177.114 175.510 -0.128 0.000 1.037 256 N CA 2.430 55.399 53.050 -0.135 0.000 0.855 256 N CB -0.613 37.824 38.487 -0.083 0.000 1.033 256 N HN 0.347 nan 8.380 nan 0.000 0.423 257 T N 1.378 115.872 114.554 -0.099 0.000 2.684 257 T HA -0.106 4.244 4.350 0.000 0.000 0.267 257 T C 2.004 176.666 174.700 -0.062 0.000 1.036 257 T CA 1.571 63.632 62.100 -0.064 0.000 1.148 257 T CB -0.496 68.354 68.868 -0.030 0.000 0.863 257 T HN 0.368 nan 8.240 nan 0.000 0.436 258 A N 1.538 124.318 122.820 -0.068 0.000 1.940 258 A HA -0.172 4.148 4.320 0.000 0.000 0.219 258 A C 2.309 179.829 177.584 -0.105 0.000 1.176 258 A CA 2.090 54.145 52.037 0.031 0.000 0.631 258 A CB -0.629 18.427 19.000 0.093 0.000 0.814 258 A HN 0.451 nan 8.150 nan 0.000 0.446 259 R N 0.233 120.553 120.500 -0.300 0.000 2.066 259 R HA -0.114 4.226 4.340 0.000 0.000 0.232 259 R C 2.402 178.475 176.300 -0.378 0.000 1.131 259 R CA 1.959 57.685 56.100 -0.622 0.000 0.955 259 R CB -0.310 29.711 30.300 -0.465 0.000 0.851 259 R HN 0.625 nan 8.270 nan 0.000 0.432 260 S N -1.245 114.329 115.700 -0.210 0.000 2.481 260 S HA -0.038 4.432 4.470 0.000 0.000 0.231 260 S C 1.572 176.116 174.600 -0.093 0.000 0.996 260 S CA 1.183 59.299 58.200 -0.139 0.000 0.942 260 S CB 0.060 63.203 63.200 -0.096 0.000 0.768 260 S HN 0.323 nan 8.310 nan 0.000 0.520 261 T N 2.364 116.879 114.554 -0.064 0.000 2.896 261 T HA 0.250 4.600 4.350 0.000 0.000 0.263 261 T C 2.251 176.944 174.700 -0.012 0.000 1.050 261 T CA 0.939 63.052 62.100 0.022 0.000 1.140 261 T CB -0.647 68.301 68.868 0.135 0.000 0.877 261 T HN 0.586 nan 8.240 nan 0.000 0.457 262 A N 1.508 124.274 122.820 -0.091 0.000 1.917 262 A HA -0.107 4.213 4.320 0.000 0.000 0.219 262 A C 2.544 180.059 177.584 -0.115 0.000 1.182 262 A CA 1.628 53.598 52.037 -0.113 0.000 0.633 262 A CB -1.181 17.633 19.000 -0.311 0.000 0.819 262 A HN 0.361 nan 8.150 nan 0.000 0.448 263 V N 0.080 119.912 119.914 -0.138 0.000 2.255 263 V HA -0.331 3.789 4.120 0.000 0.000 0.247 263 V C 2.431 178.479 176.094 -0.077 0.000 1.051 263 V CA 2.524 64.761 62.300 -0.106 0.000 1.018 263 V CB -0.862 30.899 31.823 -0.103 0.000 0.641 263 V HN 0.584 nan 8.190 nan 0.000 0.445 264 K N -0.144 120.218 120.400 -0.064 0.000 2.026 264 K HA -0.175 4.146 4.320 0.000 0.000 0.208 264 K C 2.113 178.670 176.600 -0.071 0.000 1.048 264 K CA 1.521 57.777 56.287 -0.051 0.000 0.929 264 K CB -0.457 32.028 32.500 -0.024 0.000 0.713 264 K HN 0.262 nan 8.250 nan 0.000 0.439 265 L N 1.269 122.429 121.223 -0.104 0.000 2.093 265 L HA -0.100 4.240 4.340 0.000 0.000 0.208 265 L C 1.871 178.672 176.870 -0.115 0.000 1.085 265 L CA 1.394 56.130 54.840 -0.173 0.000 0.755 265 L CB -0.222 41.654 42.059 -0.304 0.000 0.904 265 L HN 0.136 nan 8.230 nan 0.000 0.435 266 L N -0.807 120.365 121.223 -0.084 0.000 2.046 266 L HA -0.222 4.118 4.340 0.000 0.000 0.208 266 L C 2.504 179.338 176.870 -0.060 0.000 1.077 266 L CA 1.448 56.250 54.840 -0.063 0.000 0.747 266 L CB -0.505 41.523 42.059 -0.053 0.000 0.896 266 L HN 0.339 nan 8.230 nan 0.000 0.432 267 E N -0.361 119.804 120.200 -0.059 0.000 2.077 267 E HA -0.276 4.074 4.350 0.000 0.000 0.193 267 E C 2.070 178.639 176.600 -0.051 0.000 0.989 267 E CA 1.252 57.620 56.400 -0.054 0.000 0.800 267 E CB -0.039 29.631 29.700 -0.051 0.000 0.746 267 E HN 0.467 nan 8.360 nan 0.000 0.452 268 E N 0.536 120.711 120.200 -0.042 0.000 2.106 268 E HA -0.181 4.169 4.350 0.000 0.000 0.192 268 E C 2.133 178.776 176.600 0.071 0.000 0.984 268 E CA 0.360 56.755 56.400 -0.009 0.000 0.806 268 E CB 0.068 29.774 29.700 0.009 0.000 0.750 268 E HN 0.060 nan 8.360 nan 0.000 0.458 269 L N 1.556 122.795 121.223 0.026 0.000 2.042 269 L HA -0.196 4.144 4.340 0.000 0.000 0.210 269 L C 1.882 178.745 176.870 -0.011 0.000 1.076 269 L CA 1.900 56.753 54.840 0.022 0.000 0.749 269 L CB -0.236 41.791 42.059 -0.054 0.000 0.893 269 L HN -0.056 nan 8.230 nan 0.000 0.432 270 K N -0.625 119.739 120.400 -0.060 0.000 2.057 270 K HA -0.175 4.145 4.320 0.000 0.000 0.206 270 K C 2.146 178.699 176.600 -0.078 0.000 1.050 270 K CA 1.513 57.744 56.287 -0.094 0.000 0.935 270 K CB -0.148 32.300 32.500 -0.086 0.000 0.715 270 K HN 0.273 nan 8.250 nan 0.000 0.439 271 K N -0.018 120.331 120.400 -0.085 0.000 2.074 271 K HA -0.207 4.113 4.320 0.000 0.000 0.209 271 K C 1.996 178.505 176.600 -0.152 0.000 1.048 271 K CA 1.788 57.993 56.287 -0.136 0.000 0.926 271 K CB -0.198 32.182 32.500 -0.200 0.000 0.713 271 K HN 0.297 nan 8.250 nan 0.000 0.444 272 H N 0.004 119.036 119.070 -0.063 0.000 2.389 272 H HA -0.011 4.545 4.556 0.000 0.000 0.299 272 H C 1.705 177.001 175.328 -0.055 0.000 1.081 272 H CA 1.208 57.225 56.048 -0.052 0.000 1.345 272 H CB 0.109 29.839 29.762 -0.054 0.000 1.393 272 H HN 0.051 nan 8.280 nan 0.000 0.520 273 L N -0.748 120.492 121.223 0.028 0.000 2.478 273 L HA 0.126 4.466 4.340 0.000 0.000 0.223 273 L C 1.063 177.914 176.870 -0.033 0.000 1.140 273 L CA 0.441 55.258 54.840 -0.038 0.000 0.842 273 L CB -0.092 41.852 42.059 -0.193 0.000 0.953 273 L HN 0.489 nan 8.230 nan 0.000 0.452 274 G N 1.367 110.146 108.800 -0.036 0.000 2.289 274 G HA2 -0.266 3.694 3.960 0.000 0.000 0.280 274 G HA3 -0.266 3.694 3.960 0.000 0.000 0.280 274 G C 0.367 175.243 174.900 -0.040 0.000 1.089 274 G CA 0.165 45.246 45.100 -0.032 0.000 0.939 274 G HN 0.279 nan 8.290 nan 0.000 0.499 275 I N 0.000 120.530 120.570 -0.067 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.253 61.300 -0.078 0.000 1.566 275 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494