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 1wbh_1_B DATA FIRST_RESID 0 DATA SEQUENCE AMKNWKTSAE SILTTGPVVP VIVVKKLEHA VPMAKALVAG GVRVLNVTLR DATA SEQUENCE TECAVDAIRA IAKEVPEAIV GAGTVLNPQQ LAEVTEAGAQ FAISPGLTEP DATA SEQUENCE LLKAATEGTI PLIPGISTVS ELMLGMDYGL KEFKFFPAEA NGGVKALQAI DATA SEQUENCE AGPFSQVRFC PTGGISPANY RDYLALKSVL CIGGSWLVPA DALEAGDYDR DATA SEQUENCE ITKLAREAVE GAKL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.480 177.584 -0.173 0.000 1.274 0 A CA 0.000 51.983 52.037 -0.089 0.000 0.836 0 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 1 M N 2.126 121.557 119.600 -0.282 0.000 2.113 1 M HA 0.212 4.693 4.480 0.000 0.000 0.352 1 M C 1.322 177.428 176.300 -0.324 0.000 1.170 1 M CA -0.403 54.587 55.300 -0.516 0.000 1.053 1 M CB 1.104 32.919 32.600 -1.309 0.000 1.601 1 M HN 0.957 nan 8.290 nan 0.000 0.459 2 K N 1.796 122.056 120.400 -0.233 0.000 2.209 2 K HA -0.119 4.202 4.320 0.000 0.000 0.204 2 K C 0.565 177.130 176.600 -0.057 0.000 1.048 2 K CA 1.391 57.612 56.287 -0.109 0.000 0.940 2 K CB 0.092 32.541 32.500 -0.085 0.000 0.729 2 K HN 0.502 nan 8.250 nan 0.000 0.451 3 N N -0.301 118.346 118.700 -0.089 0.000 2.353 3 N HA 0.002 4.742 4.740 0.000 0.000 0.185 3 N C -0.709 174.968 175.510 0.278 0.000 1.098 3 N CA 0.348 53.441 53.050 0.070 0.000 0.872 3 N CB 0.223 38.764 38.487 0.091 0.000 0.970 3 N HN 0.215 nan 8.380 nan 0.000 0.467 4 W N 1.640 122.942 121.300 0.004 0.000 2.335 4 W HA 0.395 5.055 4.660 0.000 0.000 0.307 4 W C 1.314 177.834 176.519 0.003 0.000 1.117 4 W CA -1.179 56.169 57.345 0.004 0.000 1.228 4 W CB 0.799 30.259 29.460 0.001 0.000 1.240 4 W HN -0.239 nan 8.180 nan 0.000 0.468 5 K N 1.226 121.748 120.400 0.202 0.000 2.228 5 K HA 0.022 4.342 4.320 0.000 0.000 0.202 5 K C 0.310 176.974 176.600 0.107 0.000 1.051 5 K CA 0.809 57.168 56.287 0.120 0.000 0.960 5 K CB 0.163 32.706 32.500 0.072 0.000 0.743 5 K HN 0.273 nan 8.250 nan 0.000 0.458 6 T N 1.520 116.140 114.554 0.111 0.000 2.797 6 T HA 0.175 4.525 4.350 0.000 0.000 0.279 6 T C -0.159 174.614 174.700 0.122 0.000 0.991 6 T CA -0.626 61.520 62.100 0.075 0.000 0.979 6 T CB 1.801 70.684 68.868 0.025 0.000 0.943 6 T HN 0.108 nan 8.240 nan 0.000 0.444 7 S N 1.888 117.653 115.700 0.110 0.000 2.580 7 S HA 0.495 4.965 4.470 0.000 0.000 0.274 7 S C 1.648 176.296 174.600 0.080 0.000 1.329 7 S CA -0.428 57.865 58.200 0.155 0.000 1.036 7 S CB 1.084 64.343 63.200 0.098 0.000 0.919 7 S HN 0.794 nan 8.310 nan 0.000 0.515 8 A N 1.333 124.234 122.820 0.135 0.000 1.933 8 A HA -0.119 4.201 4.320 0.000 0.000 0.218 8 A C 2.096 179.655 177.584 -0.042 0.000 1.175 8 A CA 1.647 53.683 52.037 -0.001 0.000 0.628 8 A CB -1.038 17.994 19.000 0.052 0.000 0.814 8 A HN 1.019 nan 8.150 nan 0.000 0.444 9 E N 0.463 120.662 120.200 -0.002 0.000 2.085 9 E HA -0.207 4.143 4.350 0.000 0.000 0.194 9 E C 2.200 178.778 176.600 -0.036 0.000 0.994 9 E CA 1.718 58.106 56.400 -0.021 0.000 0.801 9 E CB -0.144 29.556 29.700 -0.000 0.000 0.743 9 E HN 0.748 nan 8.360 nan 0.000 0.453 10 S N 0.401 116.084 115.700 -0.028 0.000 2.402 10 S HA -0.132 4.338 4.470 0.000 0.000 0.229 10 S C 2.040 176.592 174.600 -0.080 0.000 1.021 10 S CA 0.831 59.009 58.200 -0.036 0.000 0.974 10 S CB -0.319 62.872 63.200 -0.015 0.000 0.800 10 S HN 0.241 nan 8.310 nan 0.000 0.484 11 I N 2.318 122.809 120.570 -0.132 0.000 2.163 11 I HA -0.110 4.060 4.170 0.000 0.000 0.243 11 I C 2.456 178.439 176.117 -0.223 0.000 1.085 11 I CA 1.268 62.419 61.300 -0.250 0.000 1.347 11 I CB -1.425 36.310 38.000 -0.442 0.000 1.044 11 I HN 0.370 nan 8.210 nan 0.000 0.408 12 L N 0.316 121.441 121.223 -0.164 0.000 2.291 12 L HA -0.117 4.224 4.340 0.000 0.000 0.214 12 L C 2.235 179.070 176.870 -0.058 0.000 1.120 12 L CA 1.556 56.331 54.840 -0.108 0.000 0.799 12 L CB -0.891 41.127 42.059 -0.069 0.000 0.925 12 L HN 0.380 nan 8.230 nan 0.000 0.446 13 T N -6.020 108.504 114.554 -0.050 0.000 3.107 13 T HA 0.008 4.359 4.350 0.000 0.000 0.249 13 T C 1.573 176.259 174.700 -0.024 0.000 1.096 13 T CA 0.384 62.470 62.100 -0.023 0.000 1.012 13 T CB -0.091 68.769 68.868 -0.013 0.000 0.977 13 T HN 0.074 nan 8.240 nan 0.000 0.527 14 T N 1.372 115.899 114.554 -0.044 0.000 2.746 14 T HA 0.309 4.659 4.350 0.000 0.000 0.267 14 T C 1.058 175.747 174.700 -0.018 0.000 1.039 14 T CA 1.272 63.351 62.100 -0.036 0.000 1.142 14 T CB -0.426 68.409 68.868 -0.056 0.000 0.866 14 T HN 0.765 nan 8.240 nan 0.000 0.444 15 G N 0.028 108.818 108.800 -0.017 0.000 2.608 15 G HA2 0.477 4.437 3.960 0.000 0.000 0.291 15 G HA3 0.477 4.437 3.960 0.000 0.000 0.291 15 G C -2.502 172.410 174.900 0.020 0.000 1.425 15 G CA -0.819 44.284 45.100 0.006 0.000 0.787 15 G HN -0.192 nan 8.290 nan 0.000 0.484 16 P HA 0.151 nan 4.420 nan 0.000 0.235 16 P C 0.137 177.507 177.300 0.116 0.000 1.177 16 P CA 0.408 63.559 63.100 0.086 0.000 0.785 16 P CB 0.698 32.462 31.700 0.105 0.000 0.885 17 V N 0.603 120.562 119.914 0.076 0.000 2.588 17 V HA 0.273 4.394 4.120 0.000 0.000 0.304 17 V C -0.250 175.815 176.094 -0.049 0.000 1.042 17 V CA -0.838 61.482 62.300 0.033 0.000 0.877 17 V CB 2.866 34.694 31.823 0.007 0.000 0.996 17 V HN -0.326 nan 8.190 nan 0.000 0.425 18 V N 6.918 126.792 119.914 -0.068 0.000 2.350 18 V HA 0.400 4.520 4.120 0.000 0.000 0.285 18 V C -2.230 173.797 176.094 -0.112 0.000 1.014 18 V CA -1.799 60.456 62.300 -0.075 0.000 0.831 18 V CB 1.992 33.779 31.823 -0.060 0.000 1.000 18 V HN 0.729 nan 8.190 nan 0.000 0.433 19 P HA 0.146 nan 4.420 nan 0.000 0.271 19 P C -0.464 176.783 177.300 -0.089 0.000 1.220 19 P CA 0.020 63.018 63.100 -0.170 0.000 0.768 19 P CB 1.333 32.939 31.700 -0.158 0.000 0.848 20 V N 6.018 125.878 119.914 -0.090 0.000 2.353 20 V HA 0.213 4.333 4.120 0.000 0.000 0.264 20 V C 0.775 176.840 176.094 -0.048 0.000 1.049 20 V CA -0.164 62.106 62.300 -0.050 0.000 0.896 20 V CB -0.023 31.781 31.823 -0.032 0.000 1.025 20 V HN 0.407 nan 8.190 nan 0.000 0.475 21 I N 5.241 125.787 120.570 -0.039 0.000 2.377 21 I HA 0.443 4.614 4.170 0.000 0.000 0.293 21 I C -0.457 175.644 176.117 -0.028 0.000 0.987 21 I CA -0.606 60.674 61.300 -0.034 0.000 1.185 21 I CB 2.050 40.033 38.000 -0.029 0.000 1.341 21 I HN 0.255 nan 8.210 nan 0.000 0.455 22 V N 7.405 127.307 119.914 -0.019 0.000 2.349 22 V HA 0.276 4.396 4.120 0.000 0.000 0.284 22 V C -0.372 175.721 176.094 -0.001 0.000 1.014 22 V CA -0.688 61.605 62.300 -0.013 0.000 0.826 22 V CB 1.899 33.717 31.823 -0.009 0.000 1.009 22 V HN 0.463 nan 8.190 nan 0.000 0.431 23 V N 6.444 126.362 119.914 0.006 0.000 2.357 23 V HA 0.438 4.558 4.120 0.000 0.000 0.284 23 V C 0.822 176.940 176.094 0.040 0.000 1.018 23 V CA -0.110 62.210 62.300 0.033 0.000 0.841 23 V CB 1.452 33.301 31.823 0.042 0.000 0.991 23 V HN 0.872 nan 8.190 nan 0.000 0.437 24 K N 4.162 124.600 120.400 0.063 0.000 2.211 24 K HA 0.231 4.551 4.320 0.000 0.000 0.201 24 K C 0.127 176.767 176.600 0.067 0.000 1.052 24 K CA 0.630 56.950 56.287 0.055 0.000 0.973 24 K CB 0.327 32.857 32.500 0.050 0.000 0.766 24 K HN 0.498 nan 8.250 nan 0.000 0.466 25 K N 1.257 121.733 120.400 0.126 0.000 2.413 25 K HA 0.123 4.443 4.320 0.000 0.000 0.257 25 K C 0.156 176.756 176.600 0.001 0.000 0.946 25 K CA -0.305 56.012 56.287 0.050 0.000 0.823 25 K CB 2.048 34.563 32.500 0.025 0.000 1.109 25 K HN -0.162 nan 8.250 nan 0.000 0.427 26 L N 3.871 125.075 121.223 -0.032 0.000 2.051 26 L HA -0.258 4.082 4.340 0.000 0.000 0.214 26 L C 2.117 178.950 176.870 -0.061 0.000 1.076 26 L CA 2.033 56.852 54.840 -0.035 0.000 0.758 26 L CB -0.291 41.744 42.059 -0.040 0.000 0.890 26 L HN 0.772 nan 8.230 nan 0.000 0.433 27 E N -1.922 118.192 120.200 -0.143 0.000 2.333 27 E HA -0.262 4.088 4.350 0.000 0.000 0.198 27 E C 1.551 178.078 176.600 -0.121 0.000 1.007 27 E CA 1.388 57.693 56.400 -0.159 0.000 0.845 27 E CB -0.793 28.784 29.700 -0.205 0.000 0.766 27 E HN 0.660 nan 8.360 nan 0.000 0.507 28 H N 0.556 119.661 119.070 0.058 0.000 2.535 28 H HA 0.277 4.834 4.556 0.000 0.000 0.273 28 H C 2.036 177.408 175.328 0.073 0.000 0.983 28 H CA 0.838 56.959 56.048 0.121 0.000 1.238 28 H CB 0.081 29.916 29.762 0.122 0.000 1.412 28 H HN 0.349 nan 8.280 nan 0.000 0.562 29 A N 0.702 123.593 122.820 0.117 0.000 1.877 29 A HA -0.105 4.216 4.320 0.000 0.000 0.216 29 A C 2.714 180.301 177.584 0.006 0.000 1.186 29 A CA 1.574 53.645 52.037 0.056 0.000 0.620 29 A CB -0.789 18.221 19.000 0.016 0.000 0.822 29 A HN 0.191 nan 8.150 nan 0.000 0.443 30 V N 1.025 120.922 119.914 -0.029 0.000 2.270 30 V HA -0.123 3.997 4.120 0.000 0.000 0.245 30 V C -0.254 175.761 176.094 -0.131 0.000 1.043 30 V CA 2.293 64.552 62.300 -0.068 0.000 1.014 30 V CB -1.450 30.332 31.823 -0.067 0.000 0.645 30 V HN 0.439 nan 8.190 nan 0.000 0.447 31 P HA -0.209 nan 4.420 nan 0.000 0.218 31 P C 1.873 178.884 177.300 -0.481 0.000 1.149 31 P CA 1.690 64.475 63.100 -0.526 0.000 0.817 31 P CB -0.148 30.966 31.700 -0.977 0.000 0.785 32 M N -0.205 119.308 119.600 -0.145 0.000 2.099 32 M HA -0.106 4.375 4.480 0.000 0.000 0.262 32 M C 2.069 178.369 176.300 0.000 0.000 1.067 32 M CA 2.135 57.480 55.300 0.076 0.000 1.124 32 M CB -0.565 32.120 32.600 0.141 0.000 1.353 32 M HN -0.104 nan 8.290 nan 0.000 0.410 33 A N 0.947 123.750 122.820 -0.030 0.000 1.908 33 A HA -0.214 4.106 4.320 0.000 0.000 0.218 33 A C 2.059 179.618 177.584 -0.041 0.000 1.181 33 A CA 2.115 54.134 52.037 -0.030 0.000 0.627 33 A CB -0.653 18.326 19.000 -0.033 0.000 0.818 33 A HN 0.624 nan 8.150 nan 0.000 0.445 34 K N -0.361 119.994 120.400 -0.074 0.000 2.097 34 K HA -0.030 4.290 4.320 0.000 0.000 0.206 34 K C 2.292 178.864 176.600 -0.048 0.000 1.049 34 K CA 1.055 57.301 56.287 -0.070 0.000 0.933 34 K CB -0.328 32.109 32.500 -0.104 0.000 0.717 34 K HN 0.444 nan 8.250 nan 0.000 0.442 35 A N 1.389 124.182 122.820 -0.046 0.000 1.933 35 A HA -0.133 4.187 4.320 0.000 0.000 0.218 35 A C 2.118 179.712 177.584 0.017 0.000 1.175 35 A CA 1.269 53.315 52.037 0.016 0.000 0.628 35 A CB -0.561 18.504 19.000 0.108 0.000 0.814 35 A HN 0.144 nan 8.150 nan 0.000 0.444 36 L N -0.834 120.391 121.223 0.004 0.000 2.044 36 L HA -0.126 4.214 4.340 0.000 0.000 0.205 36 L C 2.533 179.398 176.870 -0.008 0.000 1.075 36 L CA 0.937 55.772 54.840 -0.007 0.000 0.747 36 L CB -0.536 41.512 42.059 -0.019 0.000 0.903 36 L HN 0.224 nan 8.230 nan 0.000 0.435 37 V N 0.286 120.194 119.914 -0.010 0.000 2.332 37 V HA -0.339 3.782 4.120 0.000 0.000 0.248 37 V C 2.698 178.791 176.094 -0.003 0.000 1.055 37 V CA 1.919 64.214 62.300 -0.008 0.000 1.038 37 V CB -0.913 30.903 31.823 -0.012 0.000 0.651 37 V HN 0.510 nan 8.190 nan 0.000 0.450 38 A N 0.099 122.918 122.820 -0.002 0.000 2.067 38 A HA 0.003 4.323 4.320 0.000 0.000 0.219 38 A C 2.156 179.747 177.584 0.011 0.000 1.158 38 A CA 1.541 53.581 52.037 0.004 0.000 0.661 38 A CB -0.667 18.337 19.000 0.005 0.000 0.801 38 A HN 0.577 nan 8.150 nan 0.000 0.452 39 G N -2.152 106.655 108.800 0.012 0.000 3.141 39 G HA2 0.389 4.349 3.960 0.000 0.000 0.218 39 G HA3 0.389 4.349 3.960 0.000 0.000 0.218 39 G C 1.021 175.931 174.900 0.016 0.000 1.170 39 G CA 0.431 45.541 45.100 0.017 0.000 0.769 39 G HN 1.560 nan 8.290 nan 0.000 0.546 40 G N -1.292 107.514 108.800 0.010 0.000 2.141 40 G HA2 -0.194 3.766 3.960 0.000 0.000 0.231 40 G HA3 -0.194 3.766 3.960 0.000 0.000 0.231 40 G C -0.055 174.848 174.900 0.006 0.000 0.984 40 G CA 0.079 45.186 45.100 0.011 0.000 0.660 40 G HN 0.764 nan 8.290 nan 0.000 0.525 41 V N 1.080 120.992 119.914 -0.004 0.000 2.378 41 V HA 0.640 4.760 4.120 0.000 0.000 0.288 41 V C 0.996 177.082 176.094 -0.013 0.000 1.016 41 V CA 0.027 62.318 62.300 -0.015 0.000 0.840 41 V CB 1.436 33.237 31.823 -0.038 0.000 0.994 41 V HN 0.554 nan 8.190 nan 0.000 0.431 42 R N 3.213 123.709 120.500 -0.008 0.000 2.521 42 R HA 0.307 4.647 4.340 0.000 0.000 0.289 42 R C -0.648 175.664 176.300 0.021 0.000 0.936 42 R CA -0.159 55.943 56.100 0.003 0.000 1.089 42 R CB 0.743 31.044 30.300 0.003 0.000 1.348 42 R HN 0.428 nan 8.270 nan 0.000 0.536 43 V N 3.487 123.408 119.914 0.010 0.000 2.353 43 V HA 0.303 4.423 4.120 0.000 0.000 0.264 43 V C -0.175 175.978 176.094 0.098 0.000 1.049 43 V CA -0.309 62.017 62.300 0.043 0.000 0.896 43 V CB 1.180 32.950 31.823 -0.088 0.000 1.025 43 V HN 0.201 nan 8.190 nan 0.000 0.475 44 L N 4.746 126.081 121.223 0.186 0.000 2.294 44 L HA 0.489 4.829 4.340 0.000 0.000 0.283 44 L C 0.189 177.152 176.870 0.154 0.000 1.015 44 L CA -0.467 54.440 54.840 0.112 0.000 0.831 44 L CB 1.195 43.276 42.059 0.037 0.000 1.217 44 L HN 0.495 nan 8.230 nan 0.000 0.420 45 N N 3.479 122.261 118.700 0.137 0.000 2.602 45 N HA 0.135 4.876 4.740 0.000 0.000 0.238 45 N C -0.782 174.717 175.510 -0.018 0.000 1.084 45 N CA -0.268 52.844 53.050 0.103 0.000 0.952 45 N CB 0.831 39.392 38.487 0.123 0.000 1.244 45 N HN 0.284 nan 8.380 nan 0.000 0.512 46 V N 3.498 123.363 119.914 -0.082 0.000 2.372 46 V HA 0.135 4.255 4.120 0.000 0.000 0.261 46 V C 0.918 176.958 176.094 -0.089 0.000 1.055 46 V CA -0.641 61.611 62.300 -0.080 0.000 0.930 46 V CB -0.130 31.638 31.823 -0.092 0.000 1.031 46 V HN 0.699 nan 8.190 nan 0.000 0.479 47 T N 3.439 117.953 114.554 -0.068 0.000 2.919 47 T HA 0.389 4.740 4.350 0.000 0.000 0.302 47 T C 0.184 174.844 174.700 -0.067 0.000 1.031 47 T CA -0.597 61.460 62.100 -0.072 0.000 1.127 47 T CB 0.626 69.454 68.868 -0.066 0.000 0.952 47 T HN 0.384 nan 8.240 nan 0.000 0.540 48 L N 3.055 124.235 121.223 -0.072 0.000 2.533 48 L HA 0.284 4.624 4.340 0.000 0.000 0.239 48 L C 1.624 178.466 176.870 -0.046 0.000 1.376 48 L CA -0.151 54.653 54.840 -0.060 0.000 1.240 48 L CB -0.611 41.409 42.059 -0.064 0.000 1.487 48 L HN 0.720 nan 8.230 nan 0.000 0.419 49 R N -0.530 119.947 120.500 -0.039 0.000 2.476 49 R HA 0.142 4.482 4.340 0.000 0.000 0.276 49 R C 0.307 176.596 176.300 -0.019 0.000 0.941 49 R CA 0.105 56.189 56.100 -0.027 0.000 1.088 49 R CB 0.938 31.223 30.300 -0.025 0.000 1.216 49 R HN 0.437 nan 8.270 nan 0.000 0.533 50 T N -3.225 111.317 114.554 -0.020 0.000 2.896 50 T HA 0.264 4.614 4.350 0.000 0.000 0.297 50 T C 0.662 175.352 174.700 -0.016 0.000 1.108 50 T CA -0.929 61.163 62.100 -0.013 0.000 1.004 50 T CB 2.412 71.276 68.868 -0.006 0.000 1.159 50 T HN -0.234 nan 8.240 nan 0.000 0.499 51 E N 0.194 120.386 120.200 -0.013 0.000 2.153 51 E HA -0.100 4.250 4.350 0.000 0.000 0.194 51 E C 2.083 178.671 176.600 -0.019 0.000 0.988 51 E CA 1.600 57.990 56.400 -0.016 0.000 0.811 51 E CB -0.350 29.342 29.700 -0.012 0.000 0.746 51 E HN 0.843 nan 8.360 nan 0.000 0.466 52 C N -0.620 118.671 119.300 -0.016 0.000 2.626 52 C HA 0.534 4.994 4.460 0.000 0.000 0.266 52 C C 2.557 177.532 174.990 -0.025 0.000 1.317 52 C CA -0.142 58.865 59.018 -0.019 0.000 1.716 52 C CB -0.531 27.201 27.740 -0.013 0.000 1.819 52 C HN 0.262 nan 8.230 nan 0.000 0.578 53 A N 1.980 124.783 122.820 -0.029 0.000 1.884 53 A HA -0.125 4.196 4.320 0.000 0.000 0.219 53 A C 2.377 179.929 177.584 -0.053 0.000 1.197 53 A CA 2.773 54.785 52.037 -0.041 0.000 0.637 53 A CB -1.029 17.942 19.000 -0.047 0.000 0.827 53 A HN 0.559 nan 8.150 nan 0.000 0.450 54 V N 0.366 120.248 119.914 -0.053 0.000 2.358 54 V HA -0.212 3.908 4.120 0.000 0.000 0.246 54 V C 2.114 178.175 176.094 -0.054 0.000 1.047 54 V CA 2.205 64.469 62.300 -0.060 0.000 1.035 54 V CB -0.840 30.950 31.823 -0.055 0.000 0.658 54 V HN 0.497 nan 8.190 nan 0.000 0.452 55 D N 0.462 120.836 120.400 -0.044 0.000 2.178 55 D HA -0.097 4.543 4.640 0.000 0.000 0.201 55 D C 2.211 178.486 176.300 -0.042 0.000 0.980 55 D CA 1.516 55.492 54.000 -0.040 0.000 0.842 55 D CB -0.244 40.536 40.800 -0.034 0.000 0.948 55 D HN 0.442 nan 8.370 nan 0.000 0.472 56 A N 0.713 123.509 122.820 -0.040 0.000 1.902 56 A HA -0.135 4.186 4.320 0.000 0.000 0.217 56 A C 2.355 179.908 177.584 -0.051 0.000 1.181 56 A CA 0.841 52.856 52.037 -0.037 0.000 0.623 56 A CB -0.702 18.282 19.000 -0.027 0.000 0.818 56 A HN 0.185 nan 8.150 nan 0.000 0.443 57 I N -0.979 119.550 120.570 -0.068 0.000 2.163 57 I HA -0.297 3.873 4.170 0.000 0.000 0.243 57 I C 2.748 178.819 176.117 -0.076 0.000 1.085 57 I CA 1.856 63.102 61.300 -0.089 0.000 1.347 57 I CB -0.335 37.594 38.000 -0.117 0.000 1.044 57 I HN 0.353 nan 8.210 nan 0.000 0.408 58 R N 0.918 121.379 120.500 -0.065 0.000 2.081 58 R HA -0.186 4.154 4.340 0.000 0.000 0.235 58 R C 2.382 178.653 176.300 -0.048 0.000 1.131 58 R CA 1.640 57.707 56.100 -0.055 0.000 0.960 58 R CB -0.253 30.018 30.300 -0.048 0.000 0.856 58 R HN 0.389 nan 8.270 nan 0.000 0.436 59 A N 0.863 123.656 122.820 -0.045 0.000 1.902 59 A HA -0.126 4.194 4.320 0.000 0.000 0.217 59 A C 2.123 179.682 177.584 -0.042 0.000 1.181 59 A CA 1.288 53.301 52.037 -0.041 0.000 0.623 59 A CB -0.424 18.553 19.000 -0.038 0.000 0.818 59 A HN 0.335 nan 8.150 nan 0.000 0.443 60 I N -0.276 120.268 120.570 -0.045 0.000 2.252 60 I HA -0.239 3.932 4.170 0.000 0.000 0.245 60 I C 2.930 179.021 176.117 -0.043 0.000 1.102 60 I CA 0.952 62.226 61.300 -0.044 0.000 1.385 60 I CB -0.318 37.655 38.000 -0.045 0.000 1.064 60 I HN 0.341 nan 8.210 nan 0.000 0.414 61 A N 0.700 123.491 122.820 -0.049 0.000 1.978 61 A HA -0.214 4.106 4.320 0.000 0.000 0.220 61 A C 2.328 179.890 177.584 -0.036 0.000 1.170 61 A CA 1.630 53.641 52.037 -0.045 0.000 0.636 61 A CB -0.356 18.612 19.000 -0.054 0.000 0.810 61 A HN 0.338 nan 8.150 nan 0.000 0.448 62 K N -0.859 119.519 120.400 -0.036 0.000 2.067 62 K HA -0.031 4.289 4.320 0.000 0.000 0.203 62 K C 1.801 178.383 176.600 -0.030 0.000 1.048 62 K CA 1.394 57.662 56.287 -0.031 0.000 0.954 62 K CB -0.056 32.425 32.500 -0.031 0.000 0.737 62 K HN 0.575 nan 8.250 nan 0.000 0.444 63 E N 0.156 120.336 120.200 -0.033 0.000 2.340 63 E HA 0.000 4.350 4.350 0.000 0.000 0.194 63 E C -0.046 176.534 176.600 -0.035 0.000 0.996 63 E CA 0.381 56.760 56.400 -0.034 0.000 0.869 63 E CB 0.849 30.526 29.700 -0.040 0.000 0.835 63 E HN -0.056 nan 8.360 nan 0.000 0.493 64 V N 2.681 122.575 119.914 -0.034 0.000 2.454 64 V HA 0.108 4.228 4.120 0.000 0.000 0.255 64 V C -1.982 174.098 176.094 -0.023 0.000 1.009 64 V CA -0.763 61.518 62.300 -0.031 0.000 1.149 64 V CB 0.761 32.562 31.823 -0.035 0.000 1.418 64 V HN 0.058 nan 8.190 nan 0.000 0.567 65 P HA -0.124 nan 4.420 nan 0.000 0.230 65 P C 1.213 178.507 177.300 -0.010 0.000 1.158 65 P CA 1.015 64.106 63.100 -0.016 0.000 0.769 65 P CB 0.448 32.139 31.700 -0.015 0.000 0.807 66 E N 0.146 120.340 120.200 -0.010 0.000 2.427 66 E HA 0.041 4.391 4.350 0.000 0.000 0.196 66 E C 0.735 177.335 176.600 -0.001 0.000 1.028 66 E CA 0.052 56.449 56.400 -0.005 0.000 0.864 66 E CB -0.559 29.137 29.700 -0.007 0.000 0.813 66 E HN 0.077 nan 8.360 nan 0.000 0.514 67 A N 1.520 124.339 122.820 -0.002 0.000 2.322 67 A HA 0.501 4.821 4.320 0.000 0.000 0.269 67 A C 0.174 177.773 177.584 0.024 0.000 1.094 67 A CA -0.557 51.485 52.037 0.008 0.000 0.807 67 A CB 0.299 19.300 19.000 0.001 0.000 1.047 67 A HN 0.236 nan 8.150 nan 0.000 0.487 68 I N 2.430 123.032 120.570 0.055 0.000 2.313 68 I HA 0.190 4.360 4.170 0.000 0.000 0.286 68 I C -0.147 176.077 176.117 0.178 0.000 1.091 68 I CA -0.230 61.137 61.300 0.110 0.000 1.216 68 I CB 0.823 38.892 38.000 0.115 0.000 1.434 68 I HN 0.360 nan 8.210 nan 0.000 0.487 69 V N 6.176 126.122 119.914 0.054 0.000 2.567 69 V HA 0.857 4.977 4.120 0.000 0.000 0.289 69 V C 0.422 176.317 176.094 -0.332 0.000 1.049 69 V CA 0.216 62.483 62.300 -0.055 0.000 0.969 69 V CB 1.444 33.216 31.823 -0.084 0.000 0.995 69 V HN 0.790 nan 8.190 nan 0.000 0.471 70 G N 3.923 112.299 108.800 -0.708 0.000 2.921 70 G HA2 0.818 4.778 3.960 0.000 0.000 0.291 70 G HA3 0.818 4.778 3.960 0.000 0.000 0.291 70 G C -1.290 173.145 174.900 -0.775 0.000 1.370 70 G CA -0.279 43.994 45.100 -1.379 0.000 0.847 70 G HN 1.268 nan 8.290 nan 0.000 0.532 71 A N -1.183 121.235 122.820 -0.669 0.000 2.342 71 A HA 0.925 5.245 4.320 0.000 0.000 0.323 71 A C 0.229 177.682 177.584 -0.219 0.000 1.125 71 A CA 0.092 51.932 52.037 -0.328 0.000 0.785 71 A CB 1.549 20.400 19.000 -0.249 0.000 1.221 71 A HN 1.702 nan 8.150 nan 0.000 0.463 72 G N -0.692 108.027 108.800 -0.135 0.000 2.685 72 G HA2 0.559 4.520 3.960 0.000 0.000 0.298 72 G HA3 0.559 4.520 3.960 0.000 0.000 0.298 72 G C 0.017 174.855 174.900 -0.102 0.000 1.277 72 G CA 0.053 45.098 45.100 -0.092 0.000 0.986 72 G HN 1.540 nan 8.290 nan 0.000 0.487 73 T N -1.599 112.885 114.554 -0.116 0.000 4.096 73 T HA -0.214 4.136 4.350 0.000 0.000 0.343 73 T C 0.304 174.954 174.700 -0.083 0.000 0.756 73 T CA 0.653 62.688 62.100 -0.109 0.000 1.914 73 T CB -1.880 66.929 68.868 -0.098 0.000 1.873 73 T HN 0.724 nan 8.240 nan 0.000 0.850 74 V N 1.752 121.617 119.914 -0.080 0.000 2.408 74 V HA 0.261 4.381 4.120 0.000 0.000 0.267 74 V C 1.415 177.478 176.094 -0.052 0.000 1.047 74 V CA -0.083 62.176 62.300 -0.068 0.000 0.937 74 V CB 1.098 32.876 31.823 -0.076 0.000 0.999 74 V HN 0.541 nan 8.190 nan 0.000 0.472 75 L N 4.288 125.486 121.223 -0.042 0.000 2.638 75 L HA 0.339 4.679 4.340 0.000 0.000 0.232 75 L C 0.418 177.274 176.870 -0.023 0.000 1.099 75 L CA 0.080 54.902 54.840 -0.030 0.000 0.883 75 L CB 0.062 42.106 42.059 -0.025 0.000 1.136 75 L HN 0.873 nan 8.230 nan 0.000 0.492 76 N N -3.174 115.510 118.700 -0.027 0.000 3.046 76 N HA 0.276 5.017 4.740 0.000 0.000 0.243 76 N C -2.646 172.850 175.510 -0.024 0.000 1.452 76 N CA -1.467 51.570 53.050 -0.022 0.000 0.882 76 N CB 0.666 39.143 38.487 -0.017 0.000 1.425 76 N HN -0.412 nan 8.380 nan 0.000 0.517 77 P HA -0.192 nan 4.420 nan 0.000 0.216 77 P C 1.183 178.473 177.300 -0.017 0.000 1.150 77 P CA 1.477 64.568 63.100 -0.015 0.000 0.837 77 P CB 0.297 31.993 31.700 -0.007 0.000 0.786 78 Q N -0.166 119.624 119.800 -0.017 0.000 2.050 78 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 78 Q C 2.237 178.220 176.000 -0.028 0.000 0.980 78 Q CA 1.644 57.436 55.803 -0.019 0.000 0.840 78 Q CB -0.355 28.373 28.738 -0.016 0.000 0.898 78 Q HN 0.293 nan 8.270 nan 0.000 0.424 79 Q N -0.184 119.596 119.800 -0.033 0.000 2.119 79 Q HA -0.153 4.187 4.340 0.000 0.000 0.201 79 Q C 2.159 178.127 176.000 -0.054 0.000 0.972 79 Q CA 1.057 56.834 55.803 -0.044 0.000 0.847 79 Q CB -0.077 28.633 28.738 -0.046 0.000 0.903 79 Q HN 0.340 nan 8.270 nan 0.000 0.433 80 L N 0.758 121.951 121.223 -0.049 0.000 2.017 80 L HA -0.135 4.205 4.340 0.000 0.000 0.208 80 L C 2.160 178.998 176.870 -0.055 0.000 1.073 80 L CA 2.139 56.944 54.840 -0.058 0.000 0.745 80 L CB -0.810 41.222 42.059 -0.044 0.000 0.894 80 L HN 0.110 nan 8.230 nan 0.000 0.432 81 A N -0.917 121.880 122.820 -0.038 0.000 1.902 81 A HA -0.258 4.062 4.320 0.000 0.000 0.217 81 A C 2.333 179.892 177.584 -0.041 0.000 1.181 81 A CA 1.732 53.750 52.037 -0.032 0.000 0.623 81 A CB -0.749 18.240 19.000 -0.019 0.000 0.818 81 A HN 0.633 nan 8.150 nan 0.000 0.443 82 E N 0.202 120.376 120.200 -0.043 0.000 2.051 82 E HA -0.167 4.183 4.350 0.000 0.000 0.192 82 E C 1.998 178.562 176.600 -0.062 0.000 0.991 82 E CA 2.077 58.449 56.400 -0.047 0.000 0.799 82 E CB -0.222 29.452 29.700 -0.044 0.000 0.748 82 E HN 0.549 nan 8.360 nan 0.000 0.449 83 V N -1.292 118.575 119.914 -0.078 0.000 2.548 83 V HA -0.119 4.001 4.120 0.000 0.000 0.249 83 V C 2.147 178.175 176.094 -0.109 0.000 1.055 83 V CA 1.888 64.125 62.300 -0.104 0.000 1.065 83 V CB -0.840 30.901 31.823 -0.135 0.000 0.681 83 V HN 0.140 nan 8.190 nan 0.000 0.462 84 T N 0.269 114.766 114.554 -0.095 0.000 2.708 84 T HA -0.171 4.179 4.350 0.000 0.000 0.266 84 T C 1.916 176.576 174.700 -0.066 0.000 1.037 84 T CA 1.881 63.929 62.100 -0.086 0.000 1.146 84 T CB -0.403 68.425 68.868 -0.067 0.000 0.865 84 T HN 0.619 nan 8.240 nan 0.000 0.435 85 E N 1.408 121.576 120.200 -0.054 0.000 2.118 85 E HA -0.110 4.240 4.350 0.000 0.000 0.195 85 E C 2.287 178.858 176.600 -0.049 0.000 0.992 85 E CA 1.216 57.590 56.400 -0.043 0.000 0.804 85 E CB -0.266 29.413 29.700 -0.035 0.000 0.741 85 E HN 0.473 nan 8.360 nan 0.000 0.458 86 A N -0.331 122.453 122.820 -0.060 0.000 2.121 86 A HA 0.086 4.406 4.320 0.000 0.000 0.218 86 A C 1.747 179.289 177.584 -0.070 0.000 1.154 86 A CA 1.573 53.572 52.037 -0.064 0.000 0.679 86 A CB -0.275 18.681 19.000 -0.072 0.000 0.795 86 A HN 0.441 nan 8.150 nan 0.000 0.458 87 G N -2.650 106.103 108.800 -0.078 0.000 2.175 87 G HA2 0.198 4.158 3.960 0.000 0.000 0.182 87 G HA3 0.198 4.158 3.960 0.000 0.000 0.182 87 G C 0.356 175.190 174.900 -0.110 0.000 1.003 87 G CA 0.078 45.131 45.100 -0.078 0.000 0.666 87 G HN 1.519 nan 8.290 nan 0.000 0.506 88 A N 0.111 122.842 122.820 -0.149 0.000 2.540 88 A HA 0.518 4.838 4.320 0.000 0.000 0.239 88 A C 1.209 178.673 177.584 -0.200 0.000 1.061 88 A CA 1.272 53.170 52.037 -0.231 0.000 0.758 88 A CB 0.218 19.045 19.000 -0.289 0.000 0.991 88 A HN 0.523 nan 8.150 nan 0.000 0.502 89 Q N 0.305 119.984 119.800 -0.201 0.000 2.408 89 Q HA 0.247 4.587 4.340 0.000 0.000 0.205 89 Q C -0.595 175.413 176.000 0.013 0.000 0.919 89 Q CA 0.568 56.337 55.803 -0.056 0.000 0.932 89 Q CB 0.149 28.920 28.738 0.056 0.000 1.058 89 Q HN 0.847 nan 8.270 nan 0.000 0.517 90 F N -2.871 116.979 119.950 -0.167 0.000 2.773 90 F HA 0.766 5.293 4.527 0.000 0.000 0.314 90 F C -1.934 173.751 175.800 -0.191 0.000 1.160 90 F CA -1.678 56.188 58.000 -0.223 0.000 0.920 90 F CB 0.709 39.590 39.000 -0.199 0.000 1.323 90 F HN -0.294 nan 8.300 nan 0.000 0.457 91 A N 1.712 124.519 122.820 -0.023 0.000 2.414 91 A HA 0.859 5.179 4.320 0.000 0.000 0.306 91 A C -1.559 176.068 177.584 0.073 0.000 1.054 91 A CA -0.771 51.214 52.037 -0.088 0.000 0.724 91 A CB 1.309 20.229 19.000 -0.133 0.000 1.267 91 A HN 0.796 nan 8.150 nan 0.000 0.418 92 I N 1.787 122.388 120.570 0.051 0.000 2.474 92 I HA 0.501 4.672 4.170 0.000 0.000 0.294 92 I C 0.268 176.367 176.117 -0.031 0.000 1.005 92 I CA -0.411 60.914 61.300 0.043 0.000 1.113 92 I CB 2.463 40.514 38.000 0.085 0.000 1.289 92 I HN 0.763 nan 8.210 nan 0.000 0.436 93 S N 5.214 120.895 115.700 -0.031 0.000 2.566 93 S HA 0.560 5.031 4.470 0.000 0.000 0.298 93 S C -2.275 172.275 174.600 -0.082 0.000 1.083 93 S CA -1.379 56.788 58.200 -0.054 0.000 0.978 93 S CB 2.158 65.345 63.200 -0.021 0.000 1.073 93 S HN 0.388 nan 8.310 nan 0.000 0.491 94 P HA 0.221 nan 4.420 nan 0.000 0.229 94 P C 0.655 177.979 177.300 0.040 0.000 1.160 94 P CA 0.828 63.792 63.100 -0.226 0.000 0.777 94 P CB -0.121 31.384 31.700 -0.325 0.000 0.814 95 G N -0.663 108.168 108.800 0.051 0.000 2.663 95 G HA2 0.572 4.532 3.960 0.000 0.000 0.299 95 G HA3 0.572 4.532 3.960 0.000 0.000 0.299 95 G C -1.993 172.951 174.900 0.072 0.000 1.372 95 G CA -0.621 44.535 45.100 0.093 0.000 0.781 95 G HN 0.118 nan 8.290 nan 0.000 0.491 96 L N -1.560 119.709 121.223 0.076 0.000 2.350 96 L HA 0.993 5.333 4.340 0.000 0.000 0.260 96 L C 0.080 176.969 176.870 0.031 0.000 1.015 96 L CA -0.979 53.896 54.840 0.058 0.000 0.821 96 L CB 1.611 43.729 42.059 0.098 0.000 1.370 96 L HN 0.915 nan 8.230 nan 0.000 0.416 97 T N -3.520 111.033 114.554 -0.001 0.000 2.883 97 T HA 0.489 4.839 4.350 0.000 0.000 0.301 97 T C 0.407 175.067 174.700 -0.066 0.000 1.158 97 T CA -0.548 61.544 62.100 -0.013 0.000 1.007 97 T CB 1.779 70.641 68.868 -0.010 0.000 1.186 97 T HN 0.734 nan 8.240 nan 0.000 0.499 98 E N 0.612 120.778 120.200 -0.057 0.000 2.077 98 E HA -0.061 4.289 4.350 0.000 0.000 0.193 98 E C -0.924 175.585 176.600 -0.151 0.000 0.989 98 E CA 1.296 57.620 56.400 -0.127 0.000 0.800 98 E CB -1.108 28.598 29.700 0.010 0.000 0.746 98 E HN 0.538 nan 8.360 nan 0.000 0.452 99 P HA -0.158 nan 4.420 nan 0.000 0.217 99 P C 1.514 178.774 177.300 -0.066 0.000 1.150 99 P CA 0.806 63.878 63.100 -0.046 0.000 0.832 99 P CB 0.029 31.719 31.700 -0.016 0.000 0.787 100 L N -1.062 120.118 121.223 -0.071 0.000 2.056 100 L HA -0.100 4.240 4.340 0.000 0.000 0.207 100 L C 2.161 178.976 176.870 -0.091 0.000 1.078 100 L CA 1.697 56.500 54.840 -0.060 0.000 0.749 100 L CB -1.305 40.729 42.059 -0.042 0.000 0.901 100 L HN -0.133 nan 8.230 nan 0.000 0.433 101 L N -0.570 120.532 121.223 -0.201 0.000 2.046 101 L HA -0.233 4.108 4.340 0.000 0.000 0.208 101 L C 2.629 179.317 176.870 -0.303 0.000 1.077 101 L CA 1.690 56.338 54.840 -0.320 0.000 0.747 101 L CB -0.566 41.070 42.059 -0.705 0.000 0.896 101 L HN 0.294 nan 8.230 nan 0.000 0.432 102 K N 0.276 120.480 120.400 -0.328 0.000 2.026 102 K HA -0.177 4.143 4.320 0.000 0.000 0.208 102 K C 2.156 178.782 176.600 0.043 0.000 1.048 102 K CA 1.381 57.645 56.287 -0.037 0.000 0.929 102 K CB -0.136 32.387 32.500 0.039 0.000 0.713 102 K HN 0.244 nan 8.250 nan 0.000 0.439 103 A N 0.917 123.745 122.820 0.014 0.000 1.902 103 A HA -0.115 4.205 4.320 0.000 0.000 0.217 103 A C 2.318 179.955 177.584 0.089 0.000 1.181 103 A CA 1.919 53.982 52.037 0.043 0.000 0.623 103 A CB -0.874 18.136 19.000 0.017 0.000 0.818 103 A HN 0.498 nan 8.150 nan 0.000 0.443 104 A N -0.203 122.676 122.820 0.099 0.000 1.877 104 A HA -0.113 4.207 4.320 0.000 0.000 0.216 104 A C 2.436 180.281 177.584 0.434 0.000 1.186 104 A CA 2.560 54.721 52.037 0.207 0.000 0.620 104 A CB -1.438 17.677 19.000 0.191 0.000 0.822 104 A HN 0.789 nan 8.150 nan 0.000 0.443 105 T N -2.046 112.699 114.554 0.319 0.000 2.995 105 T HA -0.054 4.296 4.350 0.000 0.000 0.269 105 T C 1.416 176.202 174.700 0.143 0.000 1.091 105 T CA 1.446 63.665 62.100 0.199 0.000 1.128 105 T CB -0.292 68.629 68.868 0.088 0.000 0.891 105 T HN 0.637 nan 8.240 nan 0.000 0.492 106 E N 1.101 121.396 120.200 0.157 0.000 2.299 106 E HA 0.209 4.559 4.350 0.000 0.000 0.193 106 E C 1.527 178.214 176.600 0.145 0.000 0.998 106 E CA 0.205 56.674 56.400 0.114 0.000 0.851 106 E CB -0.075 29.677 29.700 0.087 0.000 0.795 106 E HN 0.671 nan 8.360 nan 0.000 0.492 107 G N 0.442 109.364 108.800 0.204 0.000 2.535 107 G HA2 0.095 4.056 3.960 0.000 0.000 0.282 107 G HA3 0.095 4.056 3.960 0.000 0.000 0.282 107 G C 0.810 175.869 174.900 0.264 0.000 1.350 107 G CA 0.240 45.445 45.100 0.175 0.000 1.039 107 G HN 0.157 nan 8.290 nan 0.000 0.509 108 T N -2.449 112.186 114.554 0.136 0.000 3.069 108 T HA 0.307 4.657 4.350 0.000 0.000 0.252 108 T C 0.814 175.503 174.700 -0.019 0.000 1.053 108 T CA 0.193 62.370 62.100 0.128 0.000 0.964 108 T CB -0.526 68.378 68.868 0.060 0.000 1.005 108 T HN 0.630 nan 8.240 nan 0.000 0.532 109 I N -1.284 119.128 120.570 -0.263 0.000 2.608 109 I HA 0.673 4.843 4.170 0.000 0.000 0.295 109 I C -3.066 172.363 176.117 -1.145 0.000 1.049 109 I CA -3.369 57.635 61.300 -0.494 0.000 1.063 109 I CB 2.237 40.070 38.000 -0.278 0.000 1.248 109 I HN -0.322 nan 8.210 nan 0.000 0.424 110 P HA 0.111 nan 4.420 nan 0.000 0.268 110 P C -0.961 175.800 177.300 -0.898 0.000 1.205 110 P CA -0.101 61.942 63.100 -1.762 0.000 0.771 110 P CB 1.257 32.485 31.700 -0.786 0.000 0.858 111 L N 4.367 125.116 121.223 -0.791 0.000 2.296 111 L HA 0.472 4.812 4.340 0.000 0.000 0.286 111 L C -0.720 176.067 176.870 -0.138 0.000 1.023 111 L CA -0.480 54.210 54.840 -0.249 0.000 0.812 111 L CB 0.834 42.845 42.059 -0.080 0.000 1.223 111 L HN 0.146 nan 8.230 nan 0.000 0.421 112 I N 8.146 128.663 120.570 -0.087 0.000 2.388 112 I HA 0.425 4.596 4.170 0.000 0.000 0.281 112 I C -2.195 173.917 176.117 -0.008 0.000 1.046 112 I CA -1.424 59.825 61.300 -0.085 0.000 1.187 112 I CB 1.062 39.011 38.000 -0.084 0.000 1.351 112 I HN 0.503 nan 8.210 nan 0.000 0.472 113 P HA 0.311 nan 4.420 nan 0.000 0.287 113 P C 0.048 177.491 177.300 0.239 0.000 1.270 113 P CA -0.448 62.718 63.100 0.111 0.000 0.844 113 P CB 1.411 33.191 31.700 0.133 0.000 1.068 114 G N 1.788 110.703 108.800 0.192 0.000 2.432 114 G HA2 0.512 4.472 3.960 0.000 0.000 0.257 114 G HA3 0.512 4.472 3.960 0.000 0.000 0.257 114 G C -0.230 174.831 174.900 0.267 0.000 1.238 114 G CA -0.342 44.908 45.100 0.251 0.000 0.838 114 G HN 0.575 nan 8.290 nan 0.000 0.547 115 I N -1.396 119.350 120.570 0.293 0.000 2.934 115 I HA 0.716 4.887 4.170 0.000 0.000 0.306 115 I C 0.307 176.502 176.117 0.131 0.000 1.110 115 I CA -0.825 60.589 61.300 0.191 0.000 1.019 115 I CB 2.238 40.312 38.000 0.124 0.000 1.227 115 I HN 0.216 nan 8.210 nan 0.000 0.434 116 S N 0.184 115.918 115.700 0.056 0.000 2.593 116 S HA 0.232 4.703 4.470 0.000 0.000 0.235 116 S C 0.543 175.193 174.600 0.082 0.000 1.059 116 S CA 0.557 58.740 58.200 -0.028 0.000 0.953 116 S CB 0.244 63.391 63.200 -0.089 0.000 0.897 116 S HN 0.966 nan 8.310 nan 0.000 0.507 117 T N -0.940 113.653 114.554 0.066 0.000 2.901 117 T HA 0.508 4.858 4.350 0.000 0.000 0.293 117 T C 1.243 175.945 174.700 0.005 0.000 1.084 117 T CA -0.225 61.906 62.100 0.052 0.000 1.008 117 T CB 1.437 70.326 68.868 0.035 0.000 1.170 117 T HN -0.008 nan 8.240 nan 0.000 0.509 118 V N -0.369 119.550 119.914 0.007 0.000 2.626 118 V HA -0.026 4.095 4.120 0.000 0.000 0.252 118 V C 2.338 178.402 176.094 -0.050 0.000 1.067 118 V CA 1.784 64.049 62.300 -0.060 0.000 1.081 118 V CB -1.591 30.302 31.823 0.117 0.000 0.686 118 V HN 0.841 nan 8.190 nan 0.000 0.468 119 S N 0.488 116.196 115.700 0.012 0.000 2.383 119 S HA -0.153 4.318 4.470 0.000 0.000 0.227 119 S C 1.890 176.491 174.600 0.003 0.000 1.026 119 S CA 1.845 60.060 58.200 0.026 0.000 0.981 119 S CB -0.307 62.917 63.200 0.040 0.000 0.818 119 S HN 0.790 nan 8.310 nan 0.000 0.472 120 E N 0.748 120.941 120.200 -0.012 0.000 2.072 120 E HA -0.087 4.264 4.350 0.000 0.000 0.191 120 E C 2.062 178.614 176.600 -0.079 0.000 0.985 120 E CA 0.700 57.097 56.400 -0.005 0.000 0.801 120 E CB -0.227 29.485 29.700 0.020 0.000 0.750 120 E HN 0.245 nan 8.360 nan 0.000 0.452 121 L N 0.725 121.810 121.223 -0.230 0.000 2.012 121 L HA -0.202 4.139 4.340 0.000 0.000 0.210 121 L C 2.165 178.839 176.870 -0.327 0.000 1.073 121 L CA 1.786 56.303 54.840 -0.539 0.000 0.748 121 L CB -0.249 41.392 42.059 -0.697 0.000 0.891 121 L HN 0.152 nan 8.230 nan 0.000 0.431 122 M N -1.602 117.898 119.600 -0.167 0.000 2.159 122 M HA -0.193 4.288 4.480 0.000 0.000 0.263 122 M C 2.073 178.420 176.300 0.078 0.000 1.063 122 M CA 1.492 56.793 55.300 0.002 0.000 1.110 122 M CB -0.437 32.209 32.600 0.078 0.000 1.374 122 M HN 0.390 nan 8.290 nan 0.000 0.411 123 L N 0.449 121.723 121.223 0.085 0.000 2.046 123 L HA -0.009 4.331 4.340 0.000 0.000 0.208 123 L C 2.287 179.317 176.870 0.268 0.000 1.077 123 L CA 2.139 57.079 54.840 0.167 0.000 0.747 123 L CB -1.318 40.822 42.059 0.136 0.000 0.896 123 L HN 0.232 nan 8.230 nan 0.000 0.432 124 G N -0.583 108.373 108.800 0.260 0.000 2.440 124 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 124 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 124 G C 1.553 176.716 174.900 0.438 0.000 1.154 124 G CA 1.112 46.478 45.100 0.443 0.000 0.767 124 G HN 0.440 nan 8.290 nan 0.000 0.552 125 M N 0.577 120.384 119.600 0.346 0.000 2.213 125 M HA -0.043 4.438 4.480 0.000 0.000 0.263 125 M C 1.904 178.302 176.300 0.163 0.000 1.062 125 M CA 1.199 56.650 55.300 0.251 0.000 1.105 125 M CB -0.260 32.447 32.600 0.180 0.000 1.385 125 M HN 0.047 nan 8.290 nan 0.000 0.417 126 D N -0.366 120.126 120.400 0.153 0.000 2.221 126 D HA -0.146 4.494 4.640 0.000 0.000 0.204 126 D C 1.149 177.376 176.300 -0.121 0.000 0.982 126 D CA 1.384 55.400 54.000 0.026 0.000 0.857 126 D CB -0.176 40.642 40.800 0.031 0.000 0.934 126 D HN 0.426 nan 8.370 nan 0.000 0.475 127 Y N -0.724 119.609 120.300 0.055 0.000 2.461 127 Y HA 0.296 4.846 4.550 0.000 0.000 0.277 127 Y C 1.829 177.715 175.900 -0.024 0.000 1.182 127 Y CA 0.331 58.444 58.100 0.022 0.000 1.276 127 Y CB 0.674 39.162 38.460 0.046 0.000 1.087 127 Y HN 0.030 nan 8.280 nan 0.000 0.519 128 G N -0.198 108.644 108.800 0.070 0.000 2.175 128 G HA2 -0.270 3.691 3.960 0.000 0.000 0.244 128 G HA3 -0.270 3.691 3.960 0.000 0.000 0.244 128 G C -0.148 174.752 174.900 0.000 0.000 0.982 128 G CA -0.257 44.842 45.100 -0.001 0.000 0.641 128 G HN 0.103 nan 8.290 nan 0.000 0.527 129 L N 0.480 121.739 121.223 0.061 0.000 2.397 129 L HA 0.537 4.877 4.340 0.000 0.000 0.271 129 L C 1.517 178.383 176.870 -0.006 0.000 1.148 129 L CA 1.214 56.024 54.840 -0.051 0.000 0.825 129 L CB 1.285 43.234 42.059 -0.183 0.000 1.117 129 L HN 0.444 nan 8.230 nan 0.000 0.456 130 K N -0.455 119.868 120.400 -0.129 0.000 2.481 130 K HA 0.352 4.672 4.320 0.000 0.000 0.210 130 K C -0.193 176.330 176.600 -0.128 0.000 1.161 130 K CA -0.282 56.010 56.287 0.008 0.000 1.023 130 K CB 0.705 33.218 32.500 0.022 0.000 0.971 130 K HN 0.313 nan 8.250 nan 0.000 0.577 131 E N 0.938 120.891 120.200 -0.411 0.000 2.158 131 E HA 0.488 4.838 4.350 0.000 0.000 0.271 131 E C -1.534 174.690 176.600 -0.627 0.000 0.911 131 E CA -0.481 55.717 56.400 -0.337 0.000 0.767 131 E CB 1.078 30.667 29.700 -0.184 0.000 1.120 131 E HN 0.076 nan 8.360 nan 0.000 0.405 132 F N 0.973 120.845 119.950 -0.130 0.000 2.603 132 F HA 0.452 4.979 4.527 0.001 0.000 0.317 132 F C 0.206 176.123 175.800 0.196 0.000 1.066 132 F CA -1.153 56.863 58.000 0.028 0.000 0.941 132 F CB 1.580 40.591 39.000 0.019 0.000 1.291 132 F HN 0.121 nan 8.300 nan 0.000 0.472 133 K N 1.086 121.739 120.400 0.422 0.000 2.144 133 K HA 0.452 4.772 4.320 0.000 0.000 0.270 133 K C -1.635 175.306 176.600 0.568 0.000 1.005 133 K CA -0.344 56.186 56.287 0.404 0.000 0.932 133 K CB 0.827 33.467 32.500 0.233 0.000 1.021 133 K HN 0.537 nan 8.250 nan 0.000 0.462 134 F N 5.855 125.996 119.950 0.319 0.000 2.347 134 F HA 0.440 4.967 4.527 0.000 0.000 0.366 134 F C -1.820 174.097 175.800 0.195 0.000 1.107 134 F CA -1.040 57.071 58.000 0.184 0.000 1.058 134 F CB 0.443 39.420 39.000 -0.038 0.000 1.236 134 F HN 0.482 nan 8.300 nan 0.000 0.456 135 F N 8.296 128.066 119.950 -0.299 0.000 2.581 135 F HA 0.679 5.206 4.527 0.001 0.000 0.311 135 F C -2.941 172.682 175.800 -0.295 0.000 1.113 135 F CA -2.616 55.240 58.000 -0.239 0.000 0.935 135 F CB 2.086 41.043 39.000 -0.072 0.000 1.232 135 F HN 0.222 nan 8.300 nan 0.000 0.445 136 P HA 0.333 nan 4.420 nan 0.000 0.287 136 P C -0.295 176.622 177.300 -0.638 0.000 1.281 136 P CA -0.117 62.211 63.100 -1.286 0.000 0.781 136 P CB 1.523 32.499 31.700 -1.207 0.000 0.903 137 A N 4.130 126.724 122.820 -0.377 0.000 1.865 137 A HA -0.204 4.116 4.320 0.000 0.000 0.217 137 A C 1.947 179.534 177.584 0.006 0.000 1.191 137 A CA 1.493 53.426 52.037 -0.172 0.000 0.623 137 A CB -0.983 18.020 19.000 0.004 0.000 0.826 137 A HN 0.469 nan 8.150 nan 0.000 0.444 138 E N -0.335 119.873 120.200 0.015 0.000 2.072 138 E HA -0.087 4.264 4.350 0.000 0.000 0.191 138 E C 2.290 178.883 176.600 -0.012 0.000 0.985 138 E CA 1.210 57.655 56.400 0.076 0.000 0.801 138 E CB -0.489 29.250 29.700 0.065 0.000 0.750 138 E HN 0.565 nan 8.360 nan 0.000 0.452 139 A N 1.560 124.314 122.820 -0.109 0.000 2.066 139 A HA -0.114 4.206 4.320 0.000 0.000 0.218 139 A C 1.719 179.225 177.584 -0.131 0.000 1.157 139 A CA 0.790 52.755 52.037 -0.121 0.000 0.670 139 A CB -0.331 18.572 19.000 -0.161 0.000 0.804 139 A HN 0.095 nan 8.150 nan 0.000 0.453 140 N N -0.265 118.316 118.700 -0.198 0.000 2.585 140 N HA 0.021 4.762 4.740 0.000 0.000 0.188 140 N C 1.135 176.662 175.510 0.028 0.000 1.102 140 N CA 1.229 54.170 53.050 -0.181 0.000 0.920 140 N CB -0.056 38.094 38.487 -0.561 0.000 0.963 140 N HN 0.695 nan 8.380 nan 0.000 0.447 141 G N -1.240 107.589 108.800 0.049 0.000 2.134 141 G HA2 -0.067 3.893 3.960 0.000 0.000 0.209 141 G HA3 -0.067 3.893 3.960 0.000 0.000 0.209 141 G C 0.653 175.632 174.900 0.132 0.000 0.993 141 G CA 0.319 45.468 45.100 0.083 0.000 0.669 141 G HN 0.703 nan 8.290 nan 0.000 0.519 142 G N -1.312 107.625 108.800 0.228 0.000 2.578 142 G HA2 -0.127 3.834 3.960 0.000 0.000 0.275 142 G HA3 -0.127 3.834 3.960 0.000 0.000 0.275 142 G C 1.265 176.215 174.900 0.084 0.000 1.271 142 G CA 1.246 46.497 45.100 0.252 0.000 0.941 142 G HN 1.298 nan 8.290 nan 0.000 0.564 143 V N 0.979 120.745 119.914 -0.247 0.000 2.332 143 V HA -0.198 3.923 4.120 0.000 0.000 0.248 143 V C 2.937 178.924 176.094 -0.179 0.000 1.055 143 V CA 3.049 65.136 62.300 -0.355 0.000 1.038 143 V CB -0.618 30.924 31.823 -0.470 0.000 0.651 143 V HN 0.670 nan 8.190 nan 0.000 0.450 144 K N -0.109 120.224 120.400 -0.111 0.000 2.057 144 K HA -0.119 4.202 4.320 0.000 0.000 0.207 144 K C 2.306 178.872 176.600 -0.056 0.000 1.049 144 K CA 1.444 57.688 56.287 -0.072 0.000 0.931 144 K CB -0.351 32.123 32.500 -0.043 0.000 0.714 144 K HN 0.495 nan 8.250 nan 0.000 0.440 145 A N 1.425 124.235 122.820 -0.018 0.000 1.873 145 A HA -0.142 4.178 4.320 0.000 0.000 0.215 145 A C 2.079 179.591 177.584 -0.120 0.000 1.186 145 A CA 1.021 53.067 52.037 0.015 0.000 0.616 145 A CB -0.520 18.575 19.000 0.159 0.000 0.823 145 A HN 0.206 nan 8.150 nan 0.000 0.442 146 L N -0.001 121.055 121.223 -0.278 0.000 2.083 146 L HA -0.195 4.145 4.340 0.000 0.000 0.209 146 L C 2.448 179.087 176.870 -0.384 0.000 1.083 146 L CA 2.182 56.614 54.840 -0.681 0.000 0.752 146 L CB -0.848 40.703 42.059 -0.847 0.000 0.899 146 L HN 0.514 nan 8.230 nan 0.000 0.433 147 Q N -0.831 118.844 119.800 -0.208 0.000 2.030 147 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 147 Q C 2.260 178.223 176.000 -0.061 0.000 0.986 147 Q CA 2.061 57.798 55.803 -0.110 0.000 0.843 147 Q CB -0.412 28.276 28.738 -0.082 0.000 0.904 147 Q HN 0.693 nan 8.270 nan 0.000 0.420 148 A N 0.639 123.428 122.820 -0.052 0.000 1.877 148 A HA -0.198 4.122 4.320 0.000 0.000 0.216 148 A C 2.035 179.635 177.584 0.027 0.000 1.186 148 A CA 1.355 53.387 52.037 -0.009 0.000 0.620 148 A CB -0.699 18.300 19.000 -0.002 0.000 0.822 148 A HN 0.334 nan 8.150 nan 0.000 0.443 149 I N -0.335 120.230 120.570 -0.008 0.000 2.179 149 I HA -0.267 3.903 4.170 0.000 0.000 0.242 149 I C 2.876 179.095 176.117 0.169 0.000 1.088 149 I CA 1.180 62.507 61.300 0.046 0.000 1.357 149 I CB -0.208 37.742 38.000 -0.083 0.000 1.051 149 I HN 0.346 nan 8.210 nan 0.000 0.409 150 A N 0.650 123.515 122.820 0.076 0.000 2.066 150 A HA -0.017 4.303 4.320 0.000 0.000 0.218 150 A C 2.354 180.090 177.584 0.253 0.000 1.157 150 A CA 1.289 53.481 52.037 0.258 0.000 0.670 150 A CB -1.292 17.826 19.000 0.198 0.000 0.804 150 A HN 0.467 nan 8.150 nan 0.000 0.453 151 G N 1.358 110.244 108.800 0.142 0.000 2.719 151 G HA2 -0.283 3.678 3.960 0.000 0.000 0.219 151 G HA3 -0.283 3.678 3.960 0.000 0.000 0.219 151 G C -0.078 174.835 174.900 0.020 0.000 1.234 151 G CA 1.367 46.511 45.100 0.073 0.000 0.788 151 G HN 0.548 nan 8.290 nan 0.000 0.619 152 P HA 0.035 nan 4.420 nan 0.000 0.236 152 P C -0.215 176.738 177.300 -0.580 0.000 1.172 152 P CA 0.659 63.550 63.100 -0.348 0.000 0.759 152 P CB -0.135 31.243 31.700 -0.537 0.000 0.843 153 F N 0.037 120.011 119.950 0.041 0.000 2.449 153 F HA 0.191 4.718 4.527 0.000 0.000 0.329 153 F C 1.650 177.480 175.800 0.051 0.000 1.245 153 F CA -0.523 57.505 58.000 0.046 0.000 1.193 153 F CB 0.278 39.315 39.000 0.061 0.000 1.425 153 F HN -0.186 nan 8.300 nan 0.000 0.544 154 S N -0.359 115.413 115.700 0.120 0.000 2.474 154 S HA -0.132 4.338 4.470 0.000 0.000 0.235 154 S C 1.559 176.216 174.600 0.095 0.000 0.997 154 S CA 0.950 59.207 58.200 0.095 0.000 0.949 154 S CB 0.038 63.264 63.200 0.044 0.000 0.766 154 S HN 0.482 nan 8.310 nan 0.000 0.517 155 Q N 0.506 120.369 119.800 0.106 0.000 2.396 155 Q HA 0.352 4.693 4.340 0.000 0.000 0.209 155 Q C 0.374 176.413 176.000 0.065 0.000 0.906 155 Q CA 0.085 55.934 55.803 0.076 0.000 0.927 155 Q CB 0.290 29.068 28.738 0.068 0.000 1.069 155 Q HN 0.449 nan 8.270 nan 0.000 0.523 156 V N 2.617 122.579 119.914 0.079 0.000 2.811 156 V HA 0.095 4.215 4.120 0.000 0.000 0.302 156 V C 0.500 176.515 176.094 -0.131 0.000 1.063 156 V CA 0.171 62.456 62.300 -0.025 0.000 1.088 156 V CB 0.807 32.567 31.823 -0.104 0.000 0.982 156 V HN 0.116 nan 8.190 nan 0.000 0.485 157 R N 2.374 122.736 120.500 -0.229 0.000 2.807 157 R HA 0.632 4.972 4.340 0.000 0.000 0.276 157 R C -1.366 174.725 176.300 -0.349 0.000 0.979 157 R CA -0.562 55.429 56.100 -0.183 0.000 0.928 157 R CB 1.971 32.253 30.300 -0.030 0.000 1.191 157 R HN 0.534 nan 8.270 nan 0.000 0.471 158 F N -0.653 119.376 119.950 0.132 0.000 2.593 158 F HA 0.437 4.964 4.527 0.001 0.000 0.320 158 F C 0.124 176.000 175.800 0.127 0.000 1.060 158 F CA -0.881 57.214 58.000 0.158 0.000 0.940 158 F CB 1.828 40.908 39.000 0.132 0.000 1.268 158 F HN 0.318 nan 8.300 nan 0.000 0.475 159 C N 4.500 124.024 119.300 0.374 0.000 2.409 159 C HA 0.565 5.026 4.460 0.000 0.000 0.297 159 C C -2.720 172.431 174.990 0.269 0.000 1.083 159 C CA -2.499 56.664 59.018 0.242 0.000 1.515 159 C CB -0.626 27.194 27.740 0.132 0.000 1.869 159 C HN 0.401 nan 8.230 nan 0.000 0.413 160 P HA 0.351 nan 4.420 nan 0.000 0.271 160 P C -0.498 176.836 177.300 0.057 0.000 1.216 160 P CA 0.578 63.777 63.100 0.165 0.000 0.771 160 P CB 0.893 32.546 31.700 -0.078 0.000 0.864 161 T N 1.381 116.010 114.554 0.125 0.000 2.933 161 T HA 0.702 5.052 4.350 0.000 0.000 0.305 161 T C -0.513 174.322 174.700 0.224 0.000 1.092 161 T CA -0.362 61.834 62.100 0.160 0.000 1.008 161 T CB 1.781 70.768 68.868 0.199 0.000 1.102 161 T HN 0.616 nan 8.240 nan 0.000 0.469 162 G N 0.530 109.425 108.800 0.158 0.000 2.949 162 G HA2 0.433 4.393 3.960 0.000 0.000 0.658 162 G HA3 0.433 4.393 3.960 0.000 0.000 0.658 162 G C 0.626 175.529 174.900 0.004 0.000 1.194 162 G CA 0.094 45.243 45.100 0.082 0.000 1.204 162 G HN 1.735 nan 8.290 nan 0.000 0.524 163 G N 0.127 108.957 108.800 0.049 0.000 2.136 163 G HA2 -0.171 3.790 3.960 0.000 0.000 0.242 163 G HA3 -0.171 3.790 3.960 0.000 0.000 0.242 163 G C 0.479 175.416 174.900 0.062 0.000 0.989 163 G CA 0.388 45.514 45.100 0.043 0.000 0.682 163 G HN 1.476 nan 8.290 nan 0.000 0.522 164 I N 1.652 122.269 120.570 0.079 0.000 2.396 164 I HA 0.559 4.730 4.170 0.000 0.000 0.292 164 I C 0.794 176.956 176.117 0.075 0.000 0.999 164 I CA 0.076 61.431 61.300 0.092 0.000 1.310 164 I CB 1.575 39.608 38.000 0.056 0.000 1.404 164 I HN 0.387 nan 8.210 nan 0.000 0.496 165 S N 5.087 120.685 115.700 -0.170 0.000 2.685 165 S HA 0.511 4.981 4.470 0.000 0.000 0.282 165 S C -2.464 171.566 174.600 -0.950 0.000 1.159 165 S CA -1.295 56.486 58.200 -0.699 0.000 0.833 165 S CB 1.963 64.933 63.200 -0.384 0.000 1.151 165 S HN 0.264 nan 8.310 nan 0.000 0.485 166 P HA 0.013 nan 4.420 nan 0.000 0.219 166 P C 1.428 178.648 177.300 -0.133 0.000 1.146 166 P CA 1.781 64.436 63.100 -0.742 0.000 0.808 166 P CB -0.229 31.099 31.700 -0.620 0.000 0.779 167 A N 0.642 123.358 122.820 -0.174 0.000 1.972 167 A HA -0.185 4.135 4.320 0.000 0.000 0.219 167 A C 1.775 179.389 177.584 0.049 0.000 1.169 167 A CA 2.068 54.080 52.037 -0.042 0.000 0.635 167 A CB -1.030 17.933 19.000 -0.063 0.000 0.810 167 A HN 0.346 nan 8.150 nan 0.000 0.446 168 N N -1.933 116.827 118.700 0.100 0.000 2.159 168 N HA -0.007 4.733 4.740 0.000 0.000 0.217 168 N C 1.105 176.826 175.510 0.351 0.000 1.223 168 N CA 0.468 53.629 53.050 0.185 0.000 0.896 168 N CB -0.914 37.687 38.487 0.189 0.000 1.064 168 N HN 0.691 nan 8.380 nan 0.000 0.518 169 Y N 0.756 121.128 120.300 0.119 0.000 2.274 169 Y HA 0.123 4.673 4.550 0.000 0.000 0.290 169 Y C 1.762 177.794 175.900 0.219 0.000 1.145 169 Y CA 0.293 58.526 58.100 0.222 0.000 1.203 169 Y CB -0.215 38.379 38.460 0.223 0.000 0.984 169 Y HN -0.143 nan 8.280 nan 0.000 0.533 170 R N 0.836 121.294 120.500 -0.071 0.000 2.189 170 R HA -0.109 4.231 4.340 0.000 0.000 0.223 170 R C 1.381 177.674 176.300 -0.012 0.000 1.092 170 R CA 1.317 57.324 56.100 -0.154 0.000 0.989 170 R CB -0.268 29.920 30.300 -0.188 0.000 0.876 170 R HN 0.435 nan 8.270 nan 0.000 0.457 171 D N -0.045 120.378 120.400 0.039 0.000 2.117 171 D HA -0.173 4.467 4.640 0.000 0.000 0.197 171 D C 1.526 177.783 176.300 -0.071 0.000 0.987 171 D CA 1.456 55.428 54.000 -0.047 0.000 0.829 171 D CB -0.209 40.520 40.800 -0.119 0.000 0.961 171 D HN 0.288 nan 8.370 nan 0.000 0.460 172 Y N 0.538 120.866 120.300 0.046 0.000 2.243 172 Y HA 0.065 4.615 4.550 0.000 0.000 0.293 172 Y C 2.407 178.334 175.900 0.045 0.000 1.124 172 Y CA 0.393 58.527 58.100 0.057 0.000 1.159 172 Y CB -0.318 38.210 38.460 0.112 0.000 1.008 172 Y HN -0.116 nan 8.280 nan 0.000 0.527 173 L N -0.623 120.721 121.223 0.203 0.000 2.353 173 L HA -0.184 4.156 4.340 0.000 0.000 0.220 173 L C 2.347 179.248 176.870 0.053 0.000 1.133 173 L CA 0.817 55.719 54.840 0.103 0.000 0.798 173 L CB -0.538 41.534 42.059 0.021 0.000 0.922 173 L HN 0.215 nan 8.230 nan 0.000 0.445 174 A N -0.411 122.427 122.820 0.029 0.000 2.167 174 A HA 0.122 4.442 4.320 0.000 0.000 0.214 174 A C 1.089 178.682 177.584 0.015 0.000 1.151 174 A CA 0.146 52.187 52.037 0.006 0.000 0.735 174 A CB -0.266 18.724 19.000 -0.017 0.000 0.802 174 A HN 0.248 nan 8.150 nan 0.000 0.467 175 L N -0.148 121.096 121.223 0.034 0.000 2.349 175 L HA 0.147 4.487 4.340 0.000 0.000 0.275 175 L C 1.589 178.494 176.870 0.059 0.000 1.115 175 L CA -0.408 54.452 54.840 0.033 0.000 0.820 175 L CB 0.894 42.974 42.059 0.034 0.000 1.135 175 L HN 0.311 nan 8.230 nan 0.000 0.445 176 K N 1.278 121.708 120.400 0.050 0.000 2.103 176 K HA -0.178 4.143 4.320 0.000 0.000 0.207 176 K C 1.795 178.451 176.600 0.093 0.000 1.048 176 K CA 1.859 58.182 56.287 0.060 0.000 0.930 176 K CB 0.127 32.656 32.500 0.049 0.000 0.716 176 K HN 0.801 nan 8.250 nan 0.000 0.444 177 S N -0.555 115.222 115.700 0.129 0.000 2.562 177 S HA 0.062 4.532 4.470 0.000 0.000 0.221 177 S C 0.490 175.254 174.600 0.272 0.000 0.975 177 S CA -0.374 57.956 58.200 0.216 0.000 0.918 177 S CB 0.303 63.695 63.200 0.320 0.000 0.772 177 S HN -0.019 nan 8.310 nan 0.000 0.531 178 V N 2.316 122.353 119.914 0.205 0.000 2.398 178 V HA 0.376 4.496 4.120 0.000 0.000 0.286 178 V C 0.740 176.925 176.094 0.153 0.000 1.026 178 V CA -0.521 61.912 62.300 0.222 0.000 0.868 178 V CB 1.402 33.358 31.823 0.220 0.000 0.982 178 V HN 0.378 nan 8.190 nan 0.000 0.443 179 L N 3.948 125.254 121.223 0.138 0.000 2.253 179 L HA 0.219 4.559 4.340 0.000 0.000 0.205 179 L C 0.839 177.759 176.870 0.083 0.000 1.078 179 L CA 0.665 55.557 54.840 0.086 0.000 0.805 179 L CB 0.439 42.530 42.059 0.053 0.000 0.963 179 L HN 0.854 nan 8.230 nan 0.000 0.459 180 C N -1.630 117.732 119.300 0.103 0.000 3.320 180 C HA 0.731 5.191 4.460 0.000 0.000 0.335 180 C C -0.712 174.352 174.990 0.123 0.000 1.430 180 C CA -1.507 57.570 59.018 0.098 0.000 1.271 180 C CB 0.975 28.744 27.740 0.049 0.000 1.609 180 C HN 0.219 nan 8.230 nan 0.000 0.457 181 I N -0.250 120.399 120.570 0.131 0.000 3.002 181 I HA 0.959 5.129 4.170 0.000 0.000 0.310 181 I C 0.047 176.210 176.117 0.076 0.000 1.087 181 I CA -0.743 60.628 61.300 0.117 0.000 1.017 181 I CB 1.629 39.732 38.000 0.172 0.000 1.226 181 I HN 1.198 nan 8.210 nan 0.000 0.443 182 G N 0.789 109.624 108.800 0.059 0.000 2.420 182 G HA2 0.777 4.737 3.960 0.000 0.000 0.331 182 G HA3 0.777 4.737 3.960 0.000 0.000 0.331 182 G C -0.781 174.138 174.900 0.032 0.000 1.168 182 G CA -0.719 44.392 45.100 0.018 0.000 0.936 182 G HN 1.151 nan 8.290 nan 0.000 0.479 183 G N -0.835 107.920 108.800 -0.076 0.000 2.720 183 G HA2 0.492 4.452 3.960 0.000 0.000 0.295 183 G HA3 0.492 4.452 3.960 0.000 0.000 0.295 183 G C 0.458 175.277 174.900 -0.136 0.000 1.437 183 G CA 0.465 45.552 45.100 -0.022 0.000 0.886 183 G HN 1.205 nan 8.290 nan 0.000 0.509 184 S N -0.842 114.873 115.700 0.025 0.000 2.575 184 S HA -0.014 4.456 4.470 0.000 0.000 0.215 184 S C 1.572 176.178 174.600 0.010 0.000 0.966 184 S CA 0.842 59.038 58.200 -0.006 0.000 0.911 184 S CB -0.410 62.817 63.200 0.044 0.000 0.780 184 S HN 1.053 nan 8.310 nan 0.000 0.514 185 W N 1.255 122.528 121.300 -0.044 0.000 2.595 185 W HA 0.333 4.993 4.660 0.000 0.000 0.257 185 W C 0.831 177.320 176.519 -0.049 0.000 1.267 185 W CA -0.144 57.170 57.345 -0.052 0.000 1.300 185 W CB -0.452 28.964 29.460 -0.074 0.000 1.120 185 W HN 0.181 nan 8.180 nan 0.000 0.618 186 L N 1.001 121.871 121.223 -0.588 0.000 2.291 186 L HA 0.020 4.361 4.340 0.000 0.000 0.214 186 L C 0.658 177.426 176.870 -0.170 0.000 1.120 186 L CA 0.917 55.499 54.840 -0.429 0.000 0.799 186 L CB -0.404 41.350 42.059 -0.507 0.000 0.925 186 L HN -0.065 nan 8.230 nan 0.000 0.446 187 V N 0.282 120.120 119.914 -0.126 0.000 2.383 187 V HA 0.294 4.414 4.120 0.000 0.000 0.261 187 V C -2.327 173.743 176.094 -0.040 0.000 0.987 187 V CA -1.448 60.813 62.300 -0.066 0.000 0.853 187 V CB 0.437 32.224 31.823 -0.059 0.000 1.095 187 V HN 0.005 nan 8.190 nan 0.000 0.461 188 P HA 0.217 nan 4.420 nan 0.000 0.268 188 P C 1.065 178.341 177.300 -0.040 0.000 1.204 188 P CA 0.131 63.224 63.100 -0.011 0.000 0.768 188 P CB 1.311 33.009 31.700 -0.002 0.000 0.842 189 A N 4.051 126.852 122.820 -0.031 0.000 1.917 189 A HA -0.250 4.070 4.320 0.000 0.000 0.219 189 A C 1.806 179.344 177.584 -0.076 0.000 1.182 189 A CA 2.195 54.205 52.037 -0.046 0.000 0.633 189 A CB -1.184 17.801 19.000 -0.025 0.000 0.819 189 A HN 0.681 nan 8.150 nan 0.000 0.448 190 D N 0.119 120.480 120.400 -0.064 0.000 2.178 190 D HA 0.002 4.643 4.640 0.000 0.000 0.202 190 D C 1.886 178.113 176.300 -0.122 0.000 0.974 190 D CA 1.361 55.314 54.000 -0.078 0.000 0.841 190 D CB -0.665 40.104 40.800 -0.051 0.000 0.953 190 D HN 0.403 nan 8.370 nan 0.000 0.478 191 A N 0.735 123.481 122.820 -0.122 0.000 1.902 191 A HA -0.068 4.252 4.320 0.000 0.000 0.217 191 A C 2.264 179.681 177.584 -0.279 0.000 1.181 191 A CA 1.202 53.136 52.037 -0.171 0.000 0.623 191 A CB -0.816 18.111 19.000 -0.122 0.000 0.818 191 A HN 0.257 nan 8.150 nan 0.000 0.443 192 L N 0.809 121.883 121.223 -0.248 0.000 2.017 192 L HA -0.191 4.149 4.340 0.000 0.000 0.208 192 L C 2.602 179.065 176.870 -0.679 0.000 1.073 192 L CA 2.747 57.377 54.840 -0.351 0.000 0.745 192 L CB -0.746 41.195 42.059 -0.196 0.000 0.894 192 L HN 0.713 nan 8.230 nan 0.000 0.432 193 E N -0.790 119.139 120.200 -0.451 0.000 2.106 193 E HA -0.186 4.165 4.350 0.000 0.000 0.192 193 E C 1.851 178.291 176.600 -0.266 0.000 0.984 193 E CA 1.152 57.327 56.400 -0.375 0.000 0.806 193 E CB -0.504 29.127 29.700 -0.115 0.000 0.750 193 E HN 0.441 nan 8.360 nan 0.000 0.458 194 A N 1.139 123.815 122.820 -0.240 0.000 2.168 194 A HA 0.192 4.512 4.320 0.000 0.000 0.215 194 A C 1.957 179.406 177.584 -0.226 0.000 1.152 194 A CA 0.898 52.831 52.037 -0.173 0.000 0.716 194 A CB -0.813 18.097 19.000 -0.149 0.000 0.794 194 A HN 0.592 nan 8.150 nan 0.000 0.465 195 G N -0.137 108.412 108.800 -0.418 0.000 2.221 195 G HA2 -0.259 3.702 3.960 0.000 0.000 0.265 195 G HA3 -0.259 3.702 3.960 0.000 0.000 0.265 195 G C -0.058 174.303 174.900 -0.898 0.000 1.041 195 G CA 0.464 45.146 45.100 -0.697 0.000 0.807 195 G HN 0.532 nan 8.290 nan 0.000 0.502 196 D N -0.321 119.682 120.400 -0.661 0.000 2.558 196 D HA 0.365 5.005 4.640 0.000 0.000 0.221 196 D C 1.305 177.389 176.300 -0.360 0.000 1.143 196 D CA -0.685 53.080 54.000 -0.392 0.000 1.010 196 D CB -0.365 40.308 40.800 -0.211 0.000 1.068 196 D HN 0.489 nan 8.370 nan 0.000 0.511 197 Y N 0.221 120.515 120.300 -0.010 0.000 2.314 197 Y HA -0.074 4.476 4.550 0.000 0.000 0.293 197 Y C 1.908 177.805 175.900 -0.005 0.000 1.129 197 Y CA 0.243 58.339 58.100 -0.008 0.000 1.201 197 Y CB 0.206 38.667 38.460 0.001 0.000 0.999 197 Y HN 0.190 nan 8.280 nan 0.000 0.541 198 D N 0.167 120.635 120.400 0.113 0.000 2.144 198 D HA -0.168 4.472 4.640 0.000 0.000 0.199 198 D C 2.110 178.435 176.300 0.043 0.000 0.984 198 D CA 1.063 55.105 54.000 0.070 0.000 0.834 198 D CB -0.261 40.568 40.800 0.048 0.000 0.955 198 D HN 0.240 nan 8.370 nan 0.000 0.465 199 R N 0.334 120.843 120.500 0.015 0.000 2.081 199 R HA -0.060 4.280 4.340 0.000 0.000 0.235 199 R C 2.301 178.612 176.300 0.019 0.000 1.131 199 R CA 0.840 56.945 56.100 0.007 0.000 0.960 199 R CB -0.258 30.029 30.300 -0.022 0.000 0.856 199 R HN 0.155 nan 8.270 nan 0.000 0.436 200 I N 0.207 120.790 120.570 0.022 0.000 2.179 200 I HA -0.265 3.906 4.170 0.000 0.000 0.242 200 I C 2.110 178.246 176.117 0.031 0.000 1.088 200 I CA 1.665 62.981 61.300 0.027 0.000 1.357 200 I CB -0.375 37.661 38.000 0.060 0.000 1.051 200 I HN 0.248 nan 8.210 nan 0.000 0.409 201 T N 0.439 115.023 114.554 0.051 0.000 2.684 201 T HA -0.280 4.070 4.350 0.000 0.000 0.267 201 T C 1.904 176.626 174.700 0.037 0.000 1.036 201 T CA 1.790 63.914 62.100 0.040 0.000 1.148 201 T CB -0.249 68.647 68.868 0.047 0.000 0.863 201 T HN 0.284 nan 8.240 nan 0.000 0.436 202 K N 0.663 121.087 120.400 0.041 0.000 2.032 202 K HA -0.034 4.286 4.320 0.000 0.000 0.209 202 K C 2.231 178.867 176.600 0.059 0.000 1.048 202 K CA 1.198 57.513 56.287 0.046 0.000 0.927 202 K CB -0.349 32.176 32.500 0.042 0.000 0.712 202 K HN 0.267 nan 8.250 nan 0.000 0.441 203 L N 0.280 121.538 121.223 0.058 0.000 2.046 203 L HA -0.152 4.189 4.340 0.000 0.000 0.208 203 L C 2.596 179.502 176.870 0.060 0.000 1.077 203 L CA 1.215 56.107 54.840 0.087 0.000 0.747 203 L CB -0.490 41.614 42.059 0.074 0.000 0.896 203 L HN 0.335 nan 8.230 nan 0.000 0.432 204 A N 0.026 122.851 122.820 0.008 0.000 1.902 204 A HA -0.245 4.075 4.320 0.000 0.000 0.217 204 A C 2.411 180.018 177.584 0.040 0.000 1.181 204 A CA 1.770 53.799 52.037 -0.013 0.000 0.623 204 A CB -0.551 18.434 19.000 -0.025 0.000 0.818 204 A HN 0.360 nan 8.150 nan 0.000 0.443 205 R N -0.101 120.429 120.500 0.050 0.000 2.081 205 R HA -0.153 4.187 4.340 0.000 0.000 0.235 205 R C 1.975 178.331 176.300 0.092 0.000 1.131 205 R CA 1.788 57.925 56.100 0.062 0.000 0.960 205 R CB -0.295 30.035 30.300 0.051 0.000 0.856 205 R HN 0.662 nan 8.270 nan 0.000 0.436 206 E N -0.130 120.135 120.200 0.108 0.000 2.110 206 E HA -0.176 4.174 4.350 0.000 0.000 0.193 206 E C 1.942 178.672 176.600 0.217 0.000 0.988 206 E CA 1.128 57.614 56.400 0.143 0.000 0.804 206 E CB -0.085 29.699 29.700 0.140 0.000 0.745 206 E HN 0.493 nan 8.360 nan 0.000 0.458 207 A N 0.825 123.790 122.820 0.241 0.000 1.877 207 A HA -0.148 4.172 4.320 0.000 0.000 0.216 207 A C 2.490 180.287 177.584 0.355 0.000 1.186 207 A CA 1.205 53.450 52.037 0.347 0.000 0.620 207 A CB -0.652 18.469 19.000 0.202 0.000 0.822 207 A HN 0.116 nan 8.150 nan 0.000 0.443 208 V N 0.292 120.327 119.914 0.202 0.000 2.295 208 V HA -0.214 3.907 4.120 0.000 0.000 0.246 208 V C 2.556 178.734 176.094 0.141 0.000 1.049 208 V CA 2.101 64.494 62.300 0.155 0.000 1.024 208 V CB -0.739 31.138 31.823 0.090 0.000 0.648 208 V HN 0.520 nan 8.190 nan 0.000 0.447 209 E N 0.621 120.899 120.200 0.131 0.000 2.110 209 E HA -0.144 4.206 4.350 0.000 0.000 0.193 209 E C 2.298 178.966 176.600 0.113 0.000 0.988 209 E CA 1.462 57.924 56.400 0.102 0.000 0.804 209 E CB -0.533 29.220 29.700 0.088 0.000 0.745 209 E HN 0.627 nan 8.360 nan 0.000 0.458 210 G N 0.622 109.536 108.800 0.191 0.000 2.598 210 G HA2 -0.037 3.923 3.960 0.000 0.000 0.215 210 G HA3 -0.037 3.923 3.960 0.000 0.000 0.215 210 G C 1.556 176.475 174.900 0.033 0.000 1.131 210 G CA 0.638 45.857 45.100 0.197 0.000 0.785 210 G HN 0.312 nan 8.290 nan 0.000 0.539 211 A N 0.317 123.158 122.820 0.035 0.000 2.119 211 A HA 0.204 4.524 4.320 0.000 0.000 0.216 211 A C 1.368 178.876 177.584 -0.126 0.000 1.152 211 A CA 0.245 52.172 52.037 -0.183 0.000 0.708 211 A CB -0.034 18.982 19.000 0.027 0.000 0.805 211 A HN 0.330 nan 8.150 nan 0.000 0.460 212 K N 0.703 121.077 120.400 -0.044 0.000 2.412 212 K HA 0.347 4.667 4.320 0.000 0.000 0.281 212 K C -0.451 176.123 176.600 -0.044 0.000 1.027 212 K CA 0.015 56.286 56.287 -0.026 0.000 0.989 212 K CB 0.608 33.109 32.500 0.002 0.000 0.935 212 K HN 0.323 nan 8.250 nan 0.000 0.475 213 L N 0.000 121.201 121.223 -0.037 0.000 2.949 213 L HA 0.000 4.340 4.340 0.000 0.000 0.249 213 L CA 0.000 54.818 54.840 -0.038 0.000 0.813 213 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 213 L HN 0.000 nan 8.230 nan 0.000 0.502