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 1x6m_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHMVDTSGVK IHPAVDNGIK PAQPGFAGGT LHCKCSTNPV RVAVRAQTAH DATA SEQUENCE NHVCGCTKCW KPEGAIFSQV AVVGRDALEV LEGAEKLEIV NAEAPIQRHR DATA SEQUENCE CRDCGVHMYG RIENRDHPFY GLDFVHTELS DEDGWSAPEF AAFVSSIIES DATA SEQUENCE GVDPSRMEAI RARLRELGLE PYDALSPPLM DAIATHIAKR SGALAA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.993 174.900 0.155 0.000 0.946 1 G CA 0.000 45.143 45.100 0.071 0.000 0.502 2 H N 0.180 119.249 119.070 -0.002 0.000 3.093 2 H HA 0.194 4.751 4.556 0.001 0.000 0.312 2 H C -0.068 175.259 175.328 -0.002 0.000 1.213 2 H CA -0.737 55.309 56.048 -0.003 0.000 1.366 2 H CB 1.668 31.428 29.762 -0.003 0.000 1.998 2 H HN 0.400 nan 8.280 nan 0.000 0.522 3 M N 2.064 121.508 119.600 -0.260 0.000 2.657 3 M HA 0.165 4.645 4.480 0.001 0.000 0.262 3 M C 0.279 176.471 176.300 -0.180 0.000 1.213 3 M CA 0.562 55.761 55.300 -0.169 0.000 1.182 3 M CB 0.454 32.976 32.600 -0.130 0.000 1.303 3 M HN 0.126 nan 8.290 nan 0.000 0.501 4 V N 1.258 120.973 119.914 -0.332 0.000 2.555 4 V HA 0.297 4.417 4.120 0.001 0.000 0.302 4 V C -0.374 175.657 176.094 -0.105 0.000 1.038 4 V CA -1.330 60.862 62.300 -0.180 0.000 0.887 4 V CB 2.394 34.130 31.823 -0.146 0.000 0.991 4 V HN 0.163 nan 8.190 nan 0.000 0.434 5 D N 2.394 122.820 120.400 0.044 0.000 2.343 5 D HA 0.166 4.806 4.640 0.001 0.000 0.255 5 D C 0.355 176.725 176.300 0.117 0.000 1.187 5 D CA 0.274 54.355 54.000 0.135 0.000 0.875 5 D CB 1.823 42.670 40.800 0.079 0.000 1.136 5 D HN 0.625 nan 8.370 nan 0.000 0.469 6 T N 1.224 115.881 114.554 0.172 0.000 3.043 6 T HA 0.039 4.390 4.350 0.001 0.000 0.272 6 T C 0.403 175.142 174.700 0.065 0.000 0.990 6 T CA -0.252 61.923 62.100 0.124 0.000 0.897 6 T CB 0.155 69.150 68.868 0.211 0.000 1.111 6 T HN 0.478 nan 8.240 nan 0.000 0.529 7 S N 0.121 115.850 115.700 0.049 0.000 2.564 7 S HA 0.490 4.960 4.470 0.001 0.000 0.278 7 S C 1.595 176.205 174.600 0.017 0.000 1.333 7 S CA 0.292 58.503 58.200 0.018 0.000 1.048 7 S CB 0.903 64.107 63.200 0.006 0.000 0.900 7 S HN 0.573 nan 8.310 nan 0.000 0.505 8 G N 0.820 109.625 108.800 0.009 0.000 2.234 8 G HA2 -0.274 3.686 3.960 0.001 0.000 0.260 8 G HA3 -0.274 3.686 3.960 0.001 0.000 0.260 8 G C 0.110 175.018 174.900 0.013 0.000 0.987 8 G CA 0.022 45.127 45.100 0.008 0.000 0.625 8 G HN 1.267 nan 8.290 nan 0.000 0.532 9 V N 2.685 122.611 119.914 0.021 0.000 2.446 9 V HA 0.317 4.437 4.120 0.001 0.000 0.276 9 V C 0.559 176.667 176.094 0.022 0.000 1.030 9 V CA 0.167 62.484 62.300 0.029 0.000 1.033 9 V CB 1.093 32.938 31.823 0.037 0.000 0.993 9 V HN 0.260 nan 8.190 nan 0.000 0.477 10 K N 5.437 125.853 120.400 0.027 0.000 2.206 10 K HA 0.507 4.827 4.320 0.001 0.000 0.264 10 K C 0.044 176.680 176.600 0.059 0.000 0.967 10 K CA -0.690 55.611 56.287 0.022 0.000 0.844 10 K CB 2.387 34.889 32.500 0.004 0.000 1.099 10 K HN 0.352 nan 8.250 nan 0.000 0.441 11 I N 0.474 121.076 120.570 0.054 0.000 3.098 11 I HA 0.073 4.244 4.170 0.001 0.000 0.241 11 I C 0.648 176.872 176.117 0.178 0.000 1.081 11 I CA 0.836 62.197 61.300 0.101 0.000 1.487 11 I CB -0.194 37.758 38.000 -0.079 0.000 1.366 11 I HN 0.599 nan 8.210 nan 0.000 0.463 12 H N 2.075 121.141 119.070 -0.007 0.000 3.026 12 H HA 0.192 4.748 4.556 0.001 0.000 0.352 12 H C -2.293 173.017 175.328 -0.029 0.000 1.090 12 H CA -1.173 54.864 56.048 -0.019 0.000 1.268 12 H CB 3.065 32.815 29.762 -0.019 0.000 1.816 12 H HN -0.204 nan 8.280 nan 0.000 0.518 13 P HA -0.167 nan 4.420 nan 0.000 0.217 13 P C 0.993 178.296 177.300 0.005 0.000 1.148 13 P CA 1.846 64.860 63.100 -0.144 0.000 0.834 13 P CB 0.004 31.572 31.700 -0.221 0.000 0.783 14 A N -0.579 122.346 122.820 0.175 0.000 2.167 14 A HA 0.029 4.350 4.320 0.001 0.000 0.214 14 A C 2.007 179.662 177.584 0.119 0.000 1.151 14 A CA 1.429 53.588 52.037 0.203 0.000 0.735 14 A CB -0.868 18.320 19.000 0.313 0.000 0.802 14 A HN 0.255 nan 8.150 nan 0.000 0.467 15 V N -4.831 115.147 119.914 0.108 0.000 3.604 15 V HA 0.154 4.275 4.120 0.001 0.000 0.277 15 V C 1.040 177.143 176.094 0.016 0.000 1.399 15 V CA 0.817 63.138 62.300 0.035 0.000 1.034 15 V CB -0.005 31.816 31.823 -0.004 0.000 0.824 15 V HN 0.165 nan 8.190 nan 0.000 0.439 16 D N 2.322 122.733 120.400 0.018 0.000 2.183 16 D HA -0.019 4.621 4.640 0.001 0.000 0.203 16 D C 0.568 176.867 176.300 -0.002 0.000 0.969 16 D CA 1.568 55.569 54.000 0.000 0.000 0.842 16 D CB -0.115 40.679 40.800 -0.009 0.000 0.957 16 D HN 0.663 nan 8.370 nan 0.000 0.484 17 N N -0.268 118.433 118.700 0.002 0.000 2.644 17 N HA 0.462 5.203 4.740 0.001 0.000 0.313 17 N C -0.645 174.868 175.510 0.004 0.000 1.863 17 N CA -0.190 52.860 53.050 -0.000 0.000 0.918 17 N CB 1.719 40.204 38.487 -0.002 0.000 1.320 17 N HN 0.050 nan 8.380 nan 0.000 0.490 18 G N 0.789 109.592 108.800 0.005 0.000 2.906 18 G HA2 -0.105 3.855 3.960 0.001 0.000 0.686 18 G HA3 -0.105 3.855 3.960 0.001 0.000 0.686 18 G C -1.069 173.838 174.900 0.012 0.000 1.170 18 G CA -1.011 44.093 45.100 0.006 0.000 0.775 18 G HN 0.179 nan 8.290 nan 0.000 0.630 19 I N 2.655 123.230 120.570 0.009 0.000 2.328 19 I HA 0.250 4.420 4.170 0.001 0.000 0.287 19 I C 0.837 176.960 176.117 0.009 0.000 1.012 19 I CA -0.837 60.469 61.300 0.011 0.000 1.195 19 I CB 1.457 39.459 38.000 0.004 0.000 1.350 19 I HN 0.304 nan 8.210 nan 0.000 0.464 20 K N 7.542 127.950 120.400 0.014 0.000 2.451 20 K HA 0.195 4.515 4.320 0.001 0.000 0.280 20 K C -2.136 174.462 176.600 -0.005 0.000 1.020 20 K CA -1.066 55.226 56.287 0.007 0.000 1.008 20 K CB 0.344 32.854 32.500 0.018 0.000 0.917 20 K HN 0.372 nan 8.250 nan 0.000 0.478 21 P HA 0.126 nan 4.420 nan 0.000 0.278 21 P C -0.713 176.549 177.300 -0.064 0.000 1.258 21 P CA -0.563 62.521 63.100 -0.026 0.000 0.811 21 P CB 0.725 32.414 31.700 -0.019 0.000 1.063 22 A N 1.764 124.544 122.820 -0.066 0.000 2.507 22 A HA 0.167 4.488 4.320 0.001 0.000 0.235 22 A C 0.271 177.794 177.584 -0.101 0.000 1.070 22 A CA 0.385 52.355 52.037 -0.112 0.000 0.768 22 A CB -0.372 18.592 19.000 -0.059 0.000 1.011 22 A HN 0.512 nan 8.150 nan 0.000 0.502 23 Q N 0.459 120.185 119.800 -0.123 0.000 2.394 23 Q HA 0.537 4.878 4.340 0.001 0.000 0.273 23 Q C -2.649 173.359 176.000 0.013 0.000 1.089 23 Q CA -1.849 53.926 55.803 -0.046 0.000 0.812 23 Q CB 1.679 30.392 28.738 -0.042 0.000 1.353 23 Q HN 0.620 nan 8.270 nan 0.000 0.438 24 P HA 0.144 nan 4.420 nan 0.000 0.275 24 P C 0.383 177.704 177.300 0.035 0.000 1.228 24 P CA 0.197 63.310 63.100 0.023 0.000 0.786 24 P CB 0.489 32.195 31.700 0.009 0.000 0.927 25 G N 1.904 110.720 108.800 0.027 0.000 2.296 25 G HA2 -0.309 3.651 3.960 0.001 0.000 0.282 25 G HA3 -0.309 3.651 3.960 0.001 0.000 0.282 25 G C 0.004 174.906 174.900 0.003 0.000 1.014 25 G CA -0.197 44.906 45.100 0.005 0.000 0.812 25 G HN 0.579 nan 8.290 nan 0.000 0.508 26 F N 0.248 120.124 119.950 -0.124 0.000 2.608 26 F HA 0.325 4.853 4.527 0.001 0.000 0.380 26 F C 1.218 176.899 175.800 -0.200 0.000 1.083 26 F CA 0.817 58.700 58.000 -0.196 0.000 1.266 26 F CB 0.750 39.596 39.000 -0.257 0.000 1.076 26 F HN 0.203 nan 8.300 nan 0.000 0.574 27 A N 4.516 126.803 122.820 -0.889 0.000 2.508 27 A HA 0.636 4.956 4.320 0.001 0.000 0.257 27 A C 0.714 177.857 177.584 -0.734 0.000 1.226 27 A CA 0.409 52.097 52.037 -0.581 0.000 0.947 27 A CB -0.637 18.132 19.000 -0.385 0.000 1.079 27 A HN 1.561 nan 8.150 nan 0.000 0.531 28 G N -2.198 105.725 108.800 -1.461 0.000 2.362 28 G HA2 0.492 4.452 3.960 0.001 0.000 0.517 28 G HA3 0.492 4.452 3.960 0.001 0.000 0.517 28 G C 0.122 174.569 174.900 -0.754 0.000 1.256 28 G CA -0.131 44.427 45.100 -0.903 0.000 1.027 28 G HN 1.935 nan 8.290 nan 0.000 0.491 29 G N -2.727 106.023 108.800 -0.083 0.000 2.393 29 G HA2 0.729 4.690 3.960 0.001 0.000 0.264 29 G HA3 0.729 4.690 3.960 0.001 0.000 0.264 29 G C -1.023 174.024 174.900 0.244 0.000 1.221 29 G CA 0.935 46.120 45.100 0.141 0.000 0.912 29 G HN 1.616 nan 8.290 nan 0.000 0.483 30 T N 0.768 115.470 114.554 0.247 0.000 2.848 30 T HA 0.600 4.950 4.350 0.001 0.000 0.285 30 T C -1.108 173.575 174.700 -0.029 0.000 0.995 30 T CA -0.343 61.767 62.100 0.016 0.000 0.970 30 T CB 1.705 70.497 68.868 -0.127 0.000 0.976 30 T HN 0.351 nan 8.240 nan 0.000 0.441 31 L N 3.883 125.020 121.223 -0.144 0.000 2.289 31 L HA 0.512 4.852 4.340 0.001 0.000 0.285 31 L C -0.287 176.448 176.870 -0.225 0.000 1.049 31 L CA -0.345 54.437 54.840 -0.097 0.000 0.804 31 L CB 0.535 42.543 42.059 -0.085 0.000 1.195 31 L HN 0.679 nan 8.230 nan 0.000 0.428 32 H N 0.388 119.462 119.070 0.007 0.000 2.572 32 H HA 0.521 5.078 4.556 0.001 0.000 0.359 32 H C 0.215 175.521 175.328 -0.037 0.000 1.134 32 H CA -0.790 55.257 56.048 -0.002 0.000 1.187 32 H CB 1.274 31.045 29.762 0.015 0.000 1.597 32 H HN 0.857 nan 8.280 nan 0.000 0.524 33 C N 1.425 120.762 119.300 0.062 0.000 2.769 33 C HA 0.273 4.734 4.460 0.001 0.000 0.296 33 C C 1.313 176.308 174.990 0.008 0.000 1.538 33 C CA -0.591 58.413 59.018 -0.023 0.000 2.178 33 C CB 0.203 27.920 27.740 -0.037 0.000 2.077 33 C HN 0.944 nan 8.230 nan 0.000 0.648 34 K N -0.642 119.750 120.400 -0.014 0.000 2.410 34 K HA 0.242 4.562 4.320 0.001 0.000 0.200 34 K C 0.014 176.628 176.600 0.023 0.000 1.023 34 K CA -0.218 56.080 56.287 0.017 0.000 1.149 34 K CB -0.259 32.265 32.500 0.040 0.000 0.859 34 K HN 0.681 nan 8.250 nan 0.000 0.514 35 C N 1.868 121.180 119.300 0.020 0.000 2.648 35 C HA -0.015 4.445 4.460 0.001 0.000 0.415 35 C C 2.047 177.049 174.990 0.020 0.000 1.366 35 C CA -0.178 58.852 59.018 0.021 0.000 1.756 35 C CB 0.190 27.942 27.740 0.020 0.000 2.549 35 C HN 0.582 nan 8.230 nan 0.000 0.597 36 S N 1.830 117.539 115.700 0.016 0.000 2.447 36 S HA -0.046 4.424 4.470 0.001 0.000 0.233 36 S C 0.640 175.246 174.600 0.011 0.000 1.006 36 S CA 1.094 59.301 58.200 0.012 0.000 0.957 36 S CB -0.372 62.834 63.200 0.010 0.000 0.773 36 S HN 0.974 nan 8.310 nan 0.000 0.507 37 T N -1.154 113.410 114.554 0.015 0.000 2.952 37 T HA 0.562 4.913 4.350 0.001 0.000 0.305 37 T C -0.788 173.924 174.700 0.021 0.000 1.064 37 T CA -0.767 61.343 62.100 0.016 0.000 1.008 37 T CB 1.133 70.009 68.868 0.013 0.000 1.078 37 T HN 0.004 nan 8.240 nan 0.000 0.459 38 N N 1.402 120.117 118.700 0.025 0.000 2.738 38 N HA -0.086 4.655 4.740 0.001 0.000 0.249 38 N C -2.529 173.002 175.510 0.035 0.000 1.047 38 N CA 0.820 53.887 53.050 0.029 0.000 0.707 38 N CB -1.112 37.388 38.487 0.022 0.000 0.937 38 N HN 0.720 nan 8.380 nan 0.000 0.545 39 P HA 0.043 nan 4.420 nan 0.000 0.269 39 P C 0.212 177.543 177.300 0.052 0.000 1.215 39 P CA -0.240 62.894 63.100 0.056 0.000 0.780 39 P CB 0.667 32.422 31.700 0.090 0.000 0.898 40 V N 3.832 123.767 119.914 0.035 0.000 2.617 40 V HA -0.020 4.101 4.120 0.001 0.000 0.304 40 V C 1.258 177.359 176.094 0.012 0.000 1.040 40 V CA 0.603 62.917 62.300 0.024 0.000 1.149 40 V CB -0.896 30.941 31.823 0.022 0.000 0.914 40 V HN 0.474 nan 8.190 nan 0.000 0.487 41 R N 3.170 123.655 120.500 -0.025 0.000 2.534 41 R HA 0.699 5.039 4.340 0.001 0.000 0.301 41 R C -1.008 175.220 176.300 -0.120 0.000 0.961 41 R CA -0.650 55.374 56.100 -0.125 0.000 0.871 41 R CB 2.255 32.485 30.300 -0.118 0.000 1.170 41 R HN 0.623 nan 8.270 nan 0.000 0.446 42 V N 0.944 120.764 119.914 -0.156 0.000 2.540 42 V HA 0.774 4.894 4.120 0.001 0.000 0.302 42 V C -0.391 175.625 176.094 -0.131 0.000 1.035 42 V CA -0.580 61.639 62.300 -0.135 0.000 0.873 42 V CB 1.605 33.350 31.823 -0.130 0.000 0.992 42 V HN 0.888 nan 8.190 nan 0.000 0.428 43 A N 5.472 128.227 122.820 -0.108 0.000 2.366 43 A HA 0.712 5.033 4.320 0.001 0.000 0.272 43 A C -0.274 177.288 177.584 -0.036 0.000 1.135 43 A CA -0.339 51.662 52.037 -0.061 0.000 0.804 43 A CB 0.842 19.804 19.000 -0.063 0.000 1.064 43 A HN 1.476 nan 8.150 nan 0.000 0.499 44 V N 4.329 124.281 119.914 0.062 0.000 2.325 44 V HA 0.305 4.425 4.120 0.001 0.000 0.280 44 V C 0.563 176.718 176.094 0.102 0.000 1.016 44 V CA -0.378 61.992 62.300 0.117 0.000 0.818 44 V CB 0.835 32.803 31.823 0.241 0.000 1.019 44 V HN 0.965 nan 8.190 nan 0.000 0.434 45 R N 2.730 123.234 120.500 0.005 0.000 2.721 45 R HA 0.676 5.016 4.340 0.001 0.000 0.296 45 R C 0.247 176.505 176.300 -0.071 0.000 1.174 45 R CA 0.123 56.187 56.100 -0.060 0.000 1.129 45 R CB 0.754 31.014 30.300 -0.066 0.000 1.316 45 R HN 0.755 nan 8.270 nan 0.000 0.571 46 A N 0.256 123.059 122.820 -0.028 0.000 2.602 46 A HA 0.361 4.681 4.320 0.001 0.000 0.290 46 A C -1.584 176.035 177.584 0.058 0.000 1.114 46 A CA -0.808 51.214 52.037 -0.025 0.000 0.683 46 A CB 1.349 20.350 19.000 0.001 0.000 1.281 46 A HN 0.134 nan 8.150 nan 0.000 0.416 47 Q N 0.765 120.609 119.800 0.073 0.000 2.293 47 Q HA 0.527 4.867 4.340 0.001 0.000 0.251 47 Q C 0.499 176.627 176.000 0.213 0.000 0.930 47 Q CA 0.613 56.545 55.803 0.215 0.000 0.893 47 Q CB 0.719 29.554 28.738 0.161 0.000 1.215 47 Q HN 0.961 nan 8.270 nan 0.000 0.425 48 T N 0.446 115.190 114.554 0.317 0.000 2.788 48 T HA 0.796 5.146 4.350 0.001 0.000 0.280 48 T C -0.195 174.535 174.700 0.051 0.000 0.984 48 T CA -0.335 61.867 62.100 0.170 0.000 0.972 48 T CB 1.092 70.068 68.868 0.180 0.000 1.039 48 T HN 0.741 nan 8.240 nan 0.000 0.530 49 A N -0.509 122.292 122.820 -0.032 0.000 2.527 49 A HA 0.643 4.964 4.320 0.001 0.000 0.293 49 A C -0.210 177.321 177.584 -0.088 0.000 1.117 49 A CA -0.953 50.983 52.037 -0.170 0.000 0.723 49 A CB 0.399 19.196 19.000 -0.337 0.000 1.313 49 A HN 1.073 nan 8.150 nan 0.000 0.411 50 H N -0.833 118.280 119.070 0.071 0.000 2.756 50 H HA -0.148 4.408 4.556 0.001 0.000 0.315 50 H C 0.116 175.563 175.328 0.198 0.000 1.210 50 H CA 1.055 57.191 56.048 0.147 0.000 1.150 50 H CB -1.315 28.498 29.762 0.085 0.000 1.463 50 H HN 0.696 nan 8.280 nan 0.000 0.427 51 N N 2.072 120.878 118.700 0.178 0.000 2.530 51 N HA 0.115 4.856 4.740 0.001 0.000 0.273 51 N C 0.135 175.664 175.510 0.033 0.000 1.173 51 N CA 0.216 53.304 53.050 0.065 0.000 0.967 51 N CB 0.611 39.098 38.487 -0.001 0.000 1.109 51 N HN 0.591 nan 8.380 nan 0.000 0.453 52 H N -0.435 118.486 119.070 -0.247 0.000 3.014 52 H HA 0.429 4.985 4.556 0.001 0.000 0.337 52 H C -1.016 174.139 175.328 -0.287 0.000 1.320 52 H CA -0.965 54.780 56.048 -0.504 0.000 1.128 52 H CB -0.072 28.893 29.762 -1.328 0.000 1.862 52 H HN 0.220 nan 8.280 nan 0.000 0.536 53 V N -1.049 118.710 119.914 -0.258 0.000 2.716 53 V HA 0.648 4.768 4.120 0.001 0.000 0.304 53 V C 0.184 176.367 176.094 0.149 0.000 1.053 53 V CA -0.627 61.590 62.300 -0.138 0.000 0.984 53 V CB 1.047 32.755 31.823 -0.192 0.000 1.021 53 V HN 0.940 nan 8.190 nan 0.000 0.467 54 C N 3.010 122.519 119.300 0.349 0.000 2.608 54 C HA 0.793 5.253 4.460 0.001 0.000 0.325 54 C C 1.206 176.379 174.990 0.305 0.000 1.147 54 C CA 0.391 59.672 59.018 0.438 0.000 1.359 54 C CB 0.947 28.879 27.740 0.319 0.000 1.912 54 C HN 1.312 nan 8.230 nan 0.000 0.466 55 G N 2.730 111.633 108.800 0.171 0.000 2.939 55 G HA2 0.179 4.139 3.960 0.001 0.000 0.210 55 G HA3 0.179 4.139 3.960 0.001 0.000 0.210 55 G C 0.839 175.673 174.900 -0.110 0.000 1.160 55 G CA 0.764 45.669 45.100 -0.324 0.000 0.770 55 G HN 1.300 nan 8.290 nan 0.000 0.543 56 C N 0.777 120.096 119.300 0.031 0.000 2.775 56 C HA 0.417 4.877 4.460 0.001 0.000 0.391 56 C C 2.303 177.235 174.990 -0.096 0.000 1.295 56 C CA 0.706 59.674 59.018 -0.083 0.000 2.119 56 C CB 0.606 28.187 27.740 -0.264 0.000 2.705 56 C HN 0.349 nan 8.230 nan 0.000 0.710 57 T N -1.232 113.263 114.554 -0.098 0.000 3.067 57 T HA 0.066 4.416 4.350 0.001 0.000 0.257 57 T C 1.294 175.965 174.700 -0.049 0.000 1.105 57 T CA 0.635 62.688 62.100 -0.078 0.000 1.104 57 T CB -0.220 68.609 68.868 -0.066 0.000 0.925 57 T HN 0.749 nan 8.240 nan 0.000 0.498 58 K N 0.400 120.774 120.400 -0.043 0.000 2.314 58 K HA 0.282 4.602 4.320 0.001 0.000 0.198 58 K C 0.844 177.500 176.600 0.093 0.000 1.045 58 K CA -0.179 56.116 56.287 0.013 0.000 0.988 58 K CB -0.658 31.825 32.500 -0.028 0.000 0.783 58 K HN 0.396 nan 8.250 nan 0.000 0.484 59 C N 1.265 120.594 119.300 0.049 0.000 2.539 59 C HA 0.238 4.698 4.460 0.001 0.000 0.392 59 C C 0.547 175.493 174.990 -0.073 0.000 1.269 59 C CA -1.425 57.651 59.018 0.097 0.000 2.250 59 C CB -0.379 27.427 27.740 0.111 0.000 2.584 59 C HN 0.526 nan 8.230 nan 0.000 0.589 60 W N 4.035 125.055 121.300 -0.465 0.000 2.190 60 W HA 0.388 5.048 4.660 0.001 0.000 0.330 60 W C -0.204 176.012 176.519 -0.504 0.000 1.299 60 W CA 0.170 57.087 57.345 -0.713 0.000 1.215 60 W CB 0.452 29.261 29.460 -1.085 0.000 1.147 60 W HN 0.526 nan 8.180 nan 0.000 0.563 61 K N 7.518 127.053 120.400 -1.443 0.000 2.468 61 K HA 0.360 4.680 4.320 0.001 0.000 0.252 61 K C -2.630 173.017 176.600 -1.588 0.000 0.932 61 K CA -1.968 53.654 56.287 -1.107 0.000 0.794 61 K CB 1.832 34.007 32.500 -0.542 0.000 1.241 61 K HN 0.216 nan 8.250 nan 0.000 0.428 62 P HA -0.028 nan 4.420 nan 0.000 0.269 62 P C -0.283 176.752 177.300 -0.442 0.000 1.215 62 P CA -0.072 62.565 63.100 -0.772 0.000 0.780 62 P CB 0.575 32.022 31.700 -0.422 0.000 0.898 63 E N 0.709 120.761 120.200 -0.247 0.000 2.652 63 E HA 0.008 4.358 4.350 0.001 0.000 0.255 63 E C 1.368 177.875 176.600 -0.155 0.000 0.952 63 E CA 1.984 58.288 56.400 -0.161 0.000 0.947 63 E CB -0.219 29.437 29.700 -0.074 0.000 0.912 63 E HN 0.821 nan 8.360 nan 0.000 0.489 64 G N 2.869 111.585 108.800 -0.139 0.000 2.345 64 G HA2 -0.311 3.650 3.960 0.001 0.000 0.218 64 G HA3 -0.311 3.650 3.960 0.001 0.000 0.218 64 G C 0.398 175.227 174.900 -0.119 0.000 1.058 64 G CA 0.067 45.100 45.100 -0.112 0.000 0.632 64 G HN 0.864 nan 8.290 nan 0.000 0.508 65 A N 0.073 122.790 122.820 -0.171 0.000 2.462 65 A HA 0.714 5.034 4.320 0.001 0.000 0.243 65 A C 1.282 178.815 177.584 -0.085 0.000 1.076 65 A CA 0.653 52.609 52.037 -0.134 0.000 0.773 65 A CB 0.349 19.216 19.000 -0.222 0.000 1.010 65 A HN 0.753 nan 8.150 nan 0.000 0.493 66 I N 0.340 120.917 120.570 0.011 0.000 3.228 66 I HA 0.123 4.293 4.170 0.001 0.000 0.279 66 I C -0.350 175.720 176.117 -0.078 0.000 1.221 66 I CA 0.452 61.740 61.300 -0.020 0.000 1.458 66 I CB 0.053 38.083 38.000 0.051 0.000 1.105 66 I HN 0.566 nan 8.210 nan 0.000 0.445 67 F N -0.327 119.619 119.950 -0.006 0.000 2.556 67 F HA 0.391 4.919 4.527 0.001 0.000 0.327 67 F C 0.707 176.512 175.800 0.009 0.000 1.059 67 F CA -0.960 57.042 58.000 0.004 0.000 0.953 67 F CB 1.448 40.457 39.000 0.015 0.000 1.227 67 F HN -0.248 nan 8.300 nan 0.000 0.478 68 S N 0.956 116.727 115.700 0.117 0.000 2.687 68 S HA 0.477 4.947 4.470 0.001 0.000 0.283 68 S C -0.867 173.644 174.600 -0.148 0.000 1.170 68 S CA -0.740 57.451 58.200 -0.016 0.000 1.008 68 S CB 1.708 64.882 63.200 -0.043 0.000 1.026 68 S HN 0.713 nan 8.310 nan 0.000 0.541 69 Q N 1.056 120.656 119.800 -0.333 0.000 2.333 69 Q HA 0.656 4.996 4.340 0.001 0.000 0.268 69 Q C -1.836 174.133 176.000 -0.052 0.000 1.007 69 Q CA -0.707 54.886 55.803 -0.349 0.000 0.810 69 Q CB 1.690 30.048 28.738 -0.634 0.000 1.264 69 Q HN 0.677 nan 8.270 nan 0.000 0.452 70 V N 2.664 122.456 119.914 -0.203 0.000 2.888 70 V HA 0.939 5.060 4.120 0.001 0.000 0.309 70 V C -1.586 174.370 176.094 -0.229 0.000 1.114 70 V CA -0.183 62.028 62.300 -0.149 0.000 0.940 70 V CB 1.954 33.764 31.823 -0.023 0.000 1.021 70 V HN 0.927 nan 8.190 nan 0.000 0.426 71 A N 4.620 127.345 122.820 -0.159 0.000 2.437 71 A HA 0.974 5.294 4.320 0.001 0.000 0.292 71 A C -1.396 176.046 177.584 -0.237 0.000 1.173 71 A CA -0.658 51.307 52.037 -0.120 0.000 0.785 71 A CB 2.184 21.126 19.000 -0.096 0.000 1.351 71 A HN 1.215 nan 8.150 nan 0.000 0.431 72 V N -0.184 119.588 119.914 -0.237 0.000 2.656 72 V HA 0.689 4.810 4.120 0.001 0.000 0.307 72 V C -1.091 174.882 176.094 -0.201 0.000 1.051 72 V CA -0.396 61.653 62.300 -0.419 0.000 0.893 72 V CB 1.697 33.188 31.823 -0.553 0.000 0.999 72 V HN 1.003 nan 8.190 nan 0.000 0.426 73 V N 4.499 124.300 119.914 -0.189 0.000 2.925 73 V HA 0.801 4.921 4.120 0.001 0.000 0.311 73 V C 0.505 176.546 176.094 -0.088 0.000 1.104 73 V CA 0.034 62.284 62.300 -0.084 0.000 0.954 73 V CB 2.201 34.010 31.823 -0.024 0.000 1.022 73 V HN 1.050 nan 8.190 nan 0.000 0.427 74 G N 4.349 113.116 108.800 -0.055 0.000 2.287 74 G HA2 0.067 4.028 3.960 0.001 0.000 0.235 74 G HA3 0.067 4.028 3.960 0.001 0.000 0.235 74 G C 0.862 175.719 174.900 -0.072 0.000 1.258 74 G CA 0.460 45.526 45.100 -0.056 0.000 0.884 74 G HN 1.130 nan 8.290 nan 0.000 0.518 75 R N 1.540 121.986 120.500 -0.091 0.000 2.120 75 R HA -0.116 4.225 4.340 0.001 0.000 0.234 75 R C 1.471 177.711 176.300 -0.099 0.000 1.123 75 R CA 1.616 57.654 56.100 -0.103 0.000 0.975 75 R CB -0.410 29.816 30.300 -0.124 0.000 0.866 75 R HN 0.600 nan 8.270 nan 0.000 0.446 76 D N 1.671 122.024 120.400 -0.078 0.000 2.239 76 D HA -0.210 4.430 4.640 0.001 0.000 0.202 76 D C 1.327 177.589 176.300 -0.064 0.000 0.993 76 D CA 1.592 55.554 54.000 -0.062 0.000 0.874 76 D CB -0.065 40.709 40.800 -0.043 0.000 0.922 76 D HN 0.531 nan 8.370 nan 0.000 0.464 77 A N -0.074 122.707 122.820 -0.066 0.000 2.387 77 A HA 0.263 4.583 4.320 0.001 0.000 0.234 77 A C 0.627 178.166 177.584 -0.074 0.000 1.253 77 A CA -0.392 51.610 52.037 -0.058 0.000 0.894 77 A CB 0.303 19.282 19.000 -0.035 0.000 0.963 77 A HN 0.228 nan 8.150 nan 0.000 0.508 78 L N 0.306 121.460 121.223 -0.116 0.000 2.333 78 L HA 0.648 4.989 4.340 0.001 0.000 0.280 78 L C -1.220 175.517 176.870 -0.222 0.000 1.004 78 L CA -0.022 54.713 54.840 -0.175 0.000 0.820 78 L CB 1.390 43.314 42.059 -0.225 0.000 1.247 78 L HN 0.309 nan 8.230 nan 0.000 0.416 79 E N 3.819 123.889 120.200 -0.217 0.000 2.278 79 E HA 0.375 4.725 4.350 0.001 0.000 0.272 79 E C -1.602 174.880 176.600 -0.196 0.000 0.890 79 E CA -0.624 55.660 56.400 -0.194 0.000 0.770 79 E CB 2.587 32.214 29.700 -0.122 0.000 1.212 79 E HN 0.484 nan 8.360 nan 0.000 0.415 80 V N 6.395 126.191 119.914 -0.197 0.000 2.455 80 V HA 0.088 4.209 4.120 0.001 0.000 0.273 80 V C 1.173 177.221 176.094 -0.076 0.000 1.045 80 V CA 0.241 62.466 62.300 -0.125 0.000 0.976 80 V CB 0.843 32.625 31.823 -0.069 0.000 0.993 80 V HN 0.773 nan 8.190 nan 0.000 0.475 81 L N 3.037 124.221 121.223 -0.065 0.000 2.286 81 L HA 0.366 4.706 4.340 0.001 0.000 0.203 81 L C 0.837 177.693 176.870 -0.024 0.000 1.068 81 L CA 0.702 55.514 54.840 -0.047 0.000 0.811 81 L CB 0.234 42.260 42.059 -0.055 0.000 0.989 81 L HN 0.586 nan 8.230 nan 0.000 0.467 82 E N -1.218 118.972 120.200 -0.016 0.000 2.340 82 E HA 0.463 4.813 4.350 0.001 0.000 0.273 82 E C -0.216 176.390 176.600 0.009 0.000 0.891 82 E CA 0.006 56.407 56.400 0.002 0.000 0.757 82 E CB 2.075 31.783 29.700 0.013 0.000 1.231 82 E HN 0.151 nan 8.360 nan 0.000 0.439 83 G N 1.347 110.156 108.800 0.015 0.000 2.182 83 G HA2 -0.319 3.641 3.960 0.001 0.000 0.248 83 G HA3 -0.319 3.641 3.960 0.001 0.000 0.248 83 G C 0.838 175.756 174.900 0.029 0.000 1.042 83 G CA 0.445 45.557 45.100 0.021 0.000 0.775 83 G HN 0.635 nan 8.290 nan 0.000 0.501 84 A N 0.443 123.281 122.820 0.030 0.000 1.978 84 A HA -0.017 4.304 4.320 0.001 0.000 0.220 84 A C 2.236 179.845 177.584 0.042 0.000 1.170 84 A CA 2.167 54.230 52.037 0.045 0.000 0.636 84 A CB -0.206 18.817 19.000 0.038 0.000 0.810 84 A HN 1.030 nan 8.150 nan 0.000 0.448 85 E N 0.866 121.083 120.200 0.029 0.000 2.347 85 E HA -0.173 4.177 4.350 0.001 0.000 0.196 85 E C 1.088 177.699 176.600 0.019 0.000 1.008 85 E CA 1.232 57.646 56.400 0.023 0.000 0.852 85 E CB -0.334 29.376 29.700 0.017 0.000 0.783 85 E HN 0.689 nan 8.360 nan 0.000 0.505 86 K N 0.754 121.167 120.400 0.020 0.000 2.426 86 K HA 0.228 4.548 4.320 0.001 0.000 0.193 86 K C 0.903 177.510 176.600 0.012 0.000 1.028 86 K CA 0.021 56.317 56.287 0.014 0.000 1.047 86 K CB 0.445 32.953 32.500 0.014 0.000 0.821 86 K HN 0.141 nan 8.250 nan 0.000 0.513 87 L N 2.656 123.894 121.223 0.024 0.000 2.375 87 L HA 0.171 4.511 4.340 0.001 0.000 0.271 87 L C 0.271 177.141 176.870 -0.001 0.000 1.107 87 L CA -0.366 54.487 54.840 0.022 0.000 0.806 87 L CB 0.830 42.934 42.059 0.076 0.000 1.146 87 L HN 0.209 nan 8.230 nan 0.000 0.447 88 E N 2.685 122.854 120.200 -0.053 0.000 2.340 88 E HA 0.489 4.839 4.350 0.001 0.000 0.273 88 E C -1.153 175.320 176.600 -0.212 0.000 0.891 88 E CA -0.895 55.449 56.400 -0.094 0.000 0.757 88 E CB 2.102 31.756 29.700 -0.077 0.000 1.231 88 E HN 0.401 nan 8.360 nan 0.000 0.439 89 I N 3.207 123.612 120.570 -0.275 0.000 2.471 89 I HA -0.005 4.165 4.170 0.001 0.000 0.286 89 I C 1.392 177.342 176.117 -0.278 0.000 1.079 89 I CA -0.505 60.543 61.300 -0.421 0.000 1.398 89 I CB 1.109 38.872 38.000 -0.395 0.000 1.403 89 I HN 0.537 nan 8.210 nan 0.000 0.530 90 V N 5.198 124.930 119.914 -0.304 0.000 2.261 90 V HA -0.219 3.901 4.120 0.001 0.000 0.246 90 V C 0.975 176.981 176.094 -0.146 0.000 1.047 90 V CA 1.688 63.861 62.300 -0.211 0.000 1.015 90 V CB -0.566 31.117 31.823 -0.233 0.000 0.642 90 V HN 0.937 nan 8.190 nan 0.000 0.446 91 N N -1.080 117.528 118.700 -0.153 0.000 2.571 91 N HA 0.406 5.147 4.740 0.001 0.000 0.286 91 N C 0.305 175.746 175.510 -0.115 0.000 1.138 91 N CA 0.345 53.331 53.050 -0.107 0.000 0.859 91 N CB 1.642 40.081 38.487 -0.078 0.000 1.414 91 N HN 0.150 nan 8.380 nan 0.000 0.529 92 A N 2.484 125.243 122.820 -0.102 0.000 2.209 92 A HA -0.017 4.303 4.320 0.001 0.000 0.212 92 A C 1.505 179.054 177.584 -0.058 0.000 1.158 92 A CA 0.943 52.925 52.037 -0.092 0.000 0.742 92 A CB -0.078 18.876 19.000 -0.076 0.000 0.790 92 A HN 0.748 nan 8.150 nan 0.000 0.472 93 E N -0.340 119.829 120.200 -0.050 0.000 2.447 93 E HA 0.356 4.706 4.350 0.001 0.000 0.195 93 E C 0.843 177.425 176.600 -0.031 0.000 1.028 93 E CA 0.447 56.828 56.400 -0.032 0.000 0.876 93 E CB 0.070 29.754 29.700 -0.026 0.000 0.885 93 E HN 0.569 nan 8.360 nan 0.000 0.500 94 A N 0.999 123.791 122.820 -0.047 0.000 2.425 94 A HA 0.212 4.533 4.320 0.001 0.000 0.242 94 A C -1.466 176.094 177.584 -0.039 0.000 1.077 94 A CA -0.954 51.055 52.037 -0.046 0.000 0.781 94 A CB -0.042 18.918 19.000 -0.066 0.000 1.020 94 A HN 0.015 nan 8.150 nan 0.000 0.494 95 P HA -0.048 nan 4.420 nan 0.000 0.216 95 P C -0.086 177.135 177.300 -0.131 0.000 1.150 95 P CA 1.083 64.160 63.100 -0.038 0.000 0.837 95 P CB -0.011 31.721 31.700 0.052 0.000 0.786 96 I N 0.022 120.507 120.570 -0.141 0.000 2.307 96 I HA 0.156 4.327 4.170 0.001 0.000 0.289 96 I C 0.233 176.285 176.117 -0.108 0.000 1.021 96 I CA -0.553 60.653 61.300 -0.157 0.000 1.224 96 I CB 0.858 38.684 38.000 -0.290 0.000 1.376 96 I HN -0.175 nan 8.210 nan 0.000 0.470 97 Q N 6.601 126.359 119.800 -0.071 0.000 2.307 97 Q HA 0.343 4.683 4.340 0.001 0.000 0.259 97 Q C -0.640 175.261 176.000 -0.165 0.000 0.998 97 Q CA -0.340 55.383 55.803 -0.134 0.000 0.923 97 Q CB 1.090 29.757 28.738 -0.119 0.000 1.196 97 Q HN 0.493 nan 8.270 nan 0.000 0.416 98 R N 2.330 122.672 120.500 -0.264 0.000 2.294 98 R HA 0.320 4.660 4.340 0.001 0.000 0.319 98 R C -0.611 175.396 176.300 -0.487 0.000 0.984 98 R CA -0.566 55.370 56.100 -0.274 0.000 0.861 98 R CB 1.110 31.266 30.300 -0.241 0.000 1.104 98 R HN 0.559 nan 8.270 nan 0.000 0.451 99 H N 3.379 122.154 119.070 -0.491 0.000 2.556 99 H HA 0.231 4.787 4.556 0.000 0.000 0.310 99 H C -0.143 174.971 175.328 -0.356 0.000 1.057 99 H CA -0.446 55.308 56.048 -0.489 0.000 1.264 99 H CB 1.770 31.032 29.762 -0.833 0.000 1.404 99 H HN 0.364 nan 8.280 nan 0.000 0.462 100 R N 2.677 123.053 120.500 -0.206 0.000 2.686 100 R HA 0.276 4.617 4.340 0.001 0.000 0.286 100 R C -0.780 175.480 176.300 -0.067 0.000 0.969 100 R CA -0.655 55.356 56.100 -0.148 0.000 0.898 100 R CB 1.548 31.704 30.300 -0.241 0.000 1.183 100 R HN 0.617 nan 8.270 nan 0.000 0.456 101 C N 6.243 125.519 119.300 -0.040 0.000 2.657 101 C HA 0.134 4.595 4.460 0.001 0.000 0.404 101 C C 1.964 176.947 174.990 -0.011 0.000 1.369 101 C CA -0.360 58.645 59.018 -0.022 0.000 1.665 101 C CB -0.444 27.281 27.740 -0.024 0.000 2.453 101 C HN 1.080 nan 8.230 nan 0.000 0.599 102 R N 3.127 123.621 120.500 -0.010 0.000 2.249 102 R HA -0.108 4.232 4.340 0.001 0.000 0.230 102 R C 0.724 177.028 176.300 0.008 0.000 1.121 102 R CA 2.000 58.097 56.100 -0.003 0.000 0.997 102 R CB -0.249 30.047 30.300 -0.008 0.000 0.867 102 R HN 0.738 nan 8.270 nan 0.000 0.465 103 D N 0.887 121.293 120.400 0.009 0.000 2.259 103 D HA -0.027 4.614 4.640 0.001 0.000 0.216 103 D C 1.960 178.274 176.300 0.024 0.000 0.961 103 D CA 1.324 55.334 54.000 0.015 0.000 0.878 103 D CB 0.041 40.849 40.800 0.014 0.000 1.009 103 D HN 0.523 nan 8.370 nan 0.000 0.490 104 C N -1.387 117.926 119.300 0.022 0.000 3.019 104 C HA 0.680 5.140 4.460 0.001 0.000 0.295 104 C C 1.828 176.858 174.990 0.065 0.000 1.256 104 C CA 0.400 59.440 59.018 0.037 0.000 1.706 104 C CB 0.433 28.187 27.740 0.023 0.000 2.153 104 C HN 0.400 nan 8.230 nan 0.000 0.618 105 G N 0.844 109.675 108.800 0.052 0.000 2.179 105 G HA2 -0.175 3.785 3.960 0.001 0.000 0.220 105 G HA3 -0.175 3.785 3.960 0.001 0.000 0.220 105 G C -0.112 174.838 174.900 0.083 0.000 0.990 105 G CA 0.133 45.303 45.100 0.118 0.000 0.646 105 G HN 0.729 nan 8.290 nan 0.000 0.517 106 V N 2.288 122.103 119.914 -0.165 0.000 2.555 106 V HA 0.287 4.408 4.120 0.001 0.000 0.286 106 V C 0.788 176.666 176.094 -0.361 0.000 1.044 106 V CA -0.433 61.421 62.300 -0.743 0.000 1.026 106 V CB 0.730 32.114 31.823 -0.731 0.000 0.981 106 V HN 0.391 nan 8.190 nan 0.000 0.480 107 H N 5.622 124.327 119.070 -0.607 0.000 2.742 107 H HA 0.185 4.741 4.556 0.001 0.000 0.302 107 H C 0.412 175.686 175.328 -0.090 0.000 1.069 107 H CA -0.843 55.108 56.048 -0.162 0.000 1.446 107 H CB 1.133 30.956 29.762 0.102 0.000 1.462 107 H HN 0.512 nan 8.280 nan 0.000 0.499 108 M N 3.028 122.670 119.600 0.070 0.000 2.435 108 M HA 0.026 4.507 4.480 0.001 0.000 0.265 108 M C -0.159 176.297 176.300 0.260 0.000 1.104 108 M CA 0.935 56.304 55.300 0.116 0.000 1.140 108 M CB -0.275 32.403 32.600 0.130 0.000 1.372 108 M HN 0.614 nan 8.290 nan 0.000 0.456 109 Y N -3.069 117.261 120.300 0.050 0.000 2.702 109 Y HA 0.662 5.212 4.550 0.000 0.000 0.336 109 Y C -0.589 175.387 175.900 0.126 0.000 1.203 109 Y CA -1.888 56.231 58.100 0.033 0.000 1.072 109 Y CB 0.510 38.943 38.460 -0.044 0.000 1.327 109 Y HN -0.091 nan 8.280 nan 0.000 0.456 110 G N 1.486 110.437 108.800 0.252 0.000 2.530 110 G HA2 0.626 4.586 3.960 0.001 0.000 0.316 110 G HA3 0.626 4.586 3.960 0.001 0.000 0.316 110 G C -1.943 173.129 174.900 0.286 0.000 1.298 110 G CA -1.267 43.946 45.100 0.189 0.000 0.948 110 G HN 0.882 nan 8.290 nan 0.000 0.486 111 R N 2.486 123.124 120.500 0.230 0.000 2.621 111 R HA 0.584 4.924 4.340 0.001 0.000 0.292 111 R C -0.969 175.412 176.300 0.135 0.000 0.969 111 R CA -0.836 55.402 56.100 0.229 0.000 0.887 111 R CB 1.413 31.885 30.300 0.286 0.000 1.180 111 R HN 0.405 nan 8.270 nan 0.000 0.450 112 I N 4.533 125.171 120.570 0.114 0.000 2.312 112 I HA 0.128 4.299 4.170 0.001 0.000 0.291 112 I C 0.724 176.958 176.117 0.195 0.000 1.031 112 I CA -0.264 61.079 61.300 0.072 0.000 1.293 112 I CB 1.719 39.726 38.000 0.013 0.000 1.403 112 I HN 0.702 nan 8.210 nan 0.000 0.484 113 E N 3.769 124.073 120.200 0.172 0.000 2.400 113 E HA -0.004 4.346 4.350 0.001 0.000 0.195 113 E C 0.348 177.070 176.600 0.204 0.000 1.012 113 E CA 0.143 56.676 56.400 0.220 0.000 0.875 113 E CB 0.019 29.801 29.700 0.137 0.000 0.859 113 E HN 0.584 nan 8.360 nan 0.000 0.498 114 N N 1.777 120.567 118.700 0.151 0.000 2.416 114 N HA 0.002 4.742 4.740 0.001 0.000 0.265 114 N C 0.954 176.428 175.510 -0.060 0.000 1.195 114 N CA -0.143 52.947 53.050 0.067 0.000 0.943 114 N CB 0.490 39.040 38.487 0.106 0.000 1.115 114 N HN -0.063 nan 8.380 nan 0.000 0.481 115 R N 2.002 122.290 120.500 -0.353 0.000 2.241 115 R HA -0.089 4.252 4.340 0.001 0.000 0.224 115 R C 0.042 176.137 176.300 -0.341 0.000 1.101 115 R CA 0.829 56.428 56.100 -0.836 0.000 0.995 115 R CB 0.071 30.008 30.300 -0.606 0.000 0.870 115 R HN 0.652 nan 8.270 nan 0.000 0.463 116 D N -0.592 119.762 120.400 -0.076 0.000 2.354 116 D HA -0.041 4.599 4.640 0.001 0.000 0.209 116 D C 0.393 176.790 176.300 0.162 0.000 1.015 116 D CA 0.292 54.339 54.000 0.077 0.000 0.867 116 D CB -0.006 40.827 40.800 0.055 0.000 0.933 116 D HN 0.191 nan 8.370 nan 0.000 0.520 117 H N 1.785 120.862 119.070 0.012 0.000 2.815 117 H HA 0.011 4.568 4.556 0.001 0.000 0.350 117 H C -1.517 173.627 175.328 -0.307 0.000 1.080 117 H CA -0.975 55.034 56.048 -0.065 0.000 1.433 117 H CB 1.803 31.596 29.762 0.052 0.000 1.432 117 H HN -0.200 nan 8.280 nan 0.000 0.592 118 P HA -0.152 nan 4.420 nan 0.000 0.217 118 P C 0.484 177.646 177.300 -0.229 0.000 1.148 118 P CA 1.282 63.778 63.100 -1.007 0.000 0.828 118 P CB 0.058 31.151 31.700 -1.012 0.000 0.783 119 F N -3.758 116.361 119.950 0.282 0.000 2.639 119 F HA 0.224 4.751 4.527 0.000 0.000 0.302 119 F C 0.797 176.763 175.800 0.276 0.000 1.097 119 F CA -1.879 56.304 58.000 0.305 0.000 1.294 119 F CB -1.509 37.758 39.000 0.446 0.000 1.027 119 F HN -0.126 nan 8.300 nan 0.000 0.550 120 Y N 1.073 121.565 120.300 0.320 0.000 2.810 120 Y HA 0.314 4.864 4.550 0.001 0.000 0.332 120 Y C 1.347 177.349 175.900 0.170 0.000 1.243 120 Y CA 1.001 59.223 58.100 0.204 0.000 1.537 120 Y CB 0.433 38.991 38.460 0.164 0.000 1.265 120 Y HN 0.401 nan 8.280 nan 0.000 0.572 121 G N 4.224 112.675 108.800 -0.582 0.000 2.176 121 G HA2 -0.221 3.740 3.960 0.001 0.000 0.232 121 G HA3 -0.221 3.740 3.960 0.001 0.000 0.232 121 G C -1.022 173.790 174.900 -0.148 0.000 0.986 121 G CA -0.082 44.778 45.100 -0.400 0.000 0.643 121 G HN 0.556 nan 8.290 nan 0.000 0.522 122 L N 1.752 122.939 121.223 -0.059 0.000 2.325 122 L HA 0.623 4.963 4.340 0.001 0.000 0.281 122 L C -0.532 176.331 176.870 -0.012 0.000 1.004 122 L CA -1.120 53.684 54.840 -0.060 0.000 0.823 122 L CB 1.455 43.470 42.059 -0.074 0.000 1.236 122 L HN 0.041 nan 8.230 nan 0.000 0.415 123 D N 2.369 122.740 120.400 -0.047 0.000 2.253 123 D HA 0.394 5.035 4.640 0.001 0.000 0.249 123 D C -0.590 175.663 176.300 -0.078 0.000 1.049 123 D CA 0.142 54.180 54.000 0.065 0.000 0.929 123 D CB 1.048 41.868 40.800 0.034 0.000 1.176 123 D HN 0.058 nan 8.370 nan 0.000 0.437 124 F N 0.472 120.417 119.950 -0.008 0.000 2.420 124 F HA 0.419 4.947 4.527 0.001 0.000 0.342 124 F C 0.348 176.069 175.800 -0.131 0.000 1.113 124 F CA -0.819 57.141 58.000 -0.066 0.000 1.059 124 F CB 1.406 40.379 39.000 -0.045 0.000 1.128 124 F HN -0.040 nan 8.300 nan 0.000 0.475 125 V N -0.020 119.808 119.914 -0.143 0.000 2.888 125 V HA 0.475 4.596 4.120 0.001 0.000 0.309 125 V C -0.986 174.883 176.094 -0.376 0.000 1.114 125 V CA -0.886 61.277 62.300 -0.228 0.000 0.940 125 V CB 1.884 33.607 31.823 -0.167 0.000 1.021 125 V HN 0.699 nan 8.190 nan 0.000 0.426 126 H N 3.538 122.587 119.070 -0.034 0.000 2.908 126 H HA 0.257 4.813 4.556 0.001 0.000 0.269 126 H C 1.357 176.575 175.328 -0.183 0.000 1.303 126 H CA 0.450 56.470 56.048 -0.046 0.000 1.341 126 H CB 1.173 31.006 29.762 0.120 0.000 1.519 126 H HN 1.004 nan 8.280 nan 0.000 0.505 127 T N -1.014 113.365 114.554 -0.293 0.000 3.098 127 T HA -0.167 4.183 4.350 0.001 0.000 0.266 127 T C 1.469 175.919 174.700 -0.417 0.000 1.145 127 T CA 0.796 62.481 62.100 -0.691 0.000 1.092 127 T CB 0.002 68.136 68.868 -1.224 0.000 0.908 127 T HN 0.685 nan 8.240 nan 0.000 0.526 128 E N 1.403 121.543 120.200 -0.100 0.000 2.338 128 E HA -0.073 4.277 4.350 0.001 0.000 0.197 128 E C 1.767 178.412 176.600 0.075 0.000 1.007 128 E CA 0.579 57.008 56.400 0.049 0.000 0.849 128 E CB -0.622 29.205 29.700 0.211 0.000 0.774 128 E HN 0.545 nan 8.360 nan 0.000 0.506 129 L N 1.342 122.586 121.223 0.036 0.000 2.610 129 L HA 0.078 4.418 4.340 0.001 0.000 0.232 129 L C 1.273 178.207 176.870 0.107 0.000 1.149 129 L CA -0.092 54.781 54.840 0.053 0.000 0.872 129 L CB 0.061 42.117 42.059 -0.004 0.000 0.992 129 L HN 0.012 nan 8.230 nan 0.000 0.447 130 S N -0.573 115.173 115.700 0.077 0.000 2.508 130 S HA 0.148 4.619 4.470 0.001 0.000 0.284 130 S C 0.600 175.363 174.600 0.273 0.000 1.192 130 S CA -0.747 57.605 58.200 0.254 0.000 1.070 130 S CB 1.114 64.565 63.200 0.419 0.000 1.004 130 S HN 0.117 nan 8.310 nan 0.000 0.493 131 D N 2.676 123.244 120.400 0.279 0.000 2.349 131 D HA 0.109 4.749 4.640 0.001 0.000 0.215 131 D C -0.109 176.323 176.300 0.220 0.000 1.016 131 D CA 0.491 54.604 54.000 0.189 0.000 0.870 131 D CB 0.177 41.035 40.800 0.097 0.000 0.917 131 D HN 0.600 nan 8.370 nan 0.000 0.524 132 E N 1.084 121.484 120.200 0.333 0.000 2.331 132 E HA 0.229 4.580 4.350 0.001 0.000 0.272 132 E C -0.301 176.480 176.600 0.302 0.000 1.036 132 E CA -0.281 56.305 56.400 0.310 0.000 0.864 132 E CB 0.941 30.857 29.700 0.360 0.000 1.035 132 E HN -0.102 nan 8.360 nan 0.000 0.408 133 D N 0.326 120.801 120.400 0.124 0.000 2.277 133 D HA 0.554 5.194 4.640 0.001 0.000 0.250 133 D C 0.917 177.017 176.300 -0.334 0.000 1.032 133 D CA 0.021 54.022 54.000 0.001 0.000 0.947 133 D CB 1.671 42.474 40.800 0.005 0.000 1.159 133 D HN 0.548 nan 8.370 nan 0.000 0.460 134 G N 0.050 108.529 108.800 -0.535 0.000 2.260 134 G HA2 -0.185 3.775 3.960 0.001 0.000 0.179 134 G HA3 -0.185 3.775 3.960 0.001 0.000 0.179 134 G C -0.329 173.724 174.900 -1.413 0.000 1.002 134 G CA -0.769 43.757 45.100 -0.957 0.000 0.677 134 G HN 0.369 nan 8.290 nan 0.000 0.486 135 W N 2.372 123.072 121.300 -1.000 0.000 2.148 135 W HA 0.544 5.204 4.660 0.001 0.000 0.347 135 W C 1.095 177.439 176.519 -0.291 0.000 1.288 135 W CA 0.294 57.295 57.345 -0.573 0.000 1.252 135 W CB 0.433 29.731 29.460 -0.270 0.000 1.156 135 W HN 0.119 nan 8.180 nan 0.000 0.580 136 S N 1.723 117.485 115.700 0.104 0.000 2.563 136 S HA 0.255 4.725 4.470 0.001 0.000 0.294 136 S C 0.326 174.959 174.600 0.054 0.000 1.279 136 S CA -0.460 57.775 58.200 0.058 0.000 1.069 136 S CB 0.080 63.317 63.200 0.062 0.000 0.828 136 S HN 0.551 nan 8.310 nan 0.000 0.497 137 A N 5.555 128.390 122.820 0.025 0.000 2.351 137 A HA 0.555 4.875 4.320 0.001 0.000 0.257 137 A C -2.131 175.464 177.584 0.018 0.000 1.087 137 A CA -1.637 50.410 52.037 0.016 0.000 0.798 137 A CB -0.269 18.738 19.000 0.012 0.000 1.033 137 A HN 0.537 nan 8.150 nan 0.000 0.488 138 P HA 0.124 nan 4.420 nan 0.000 0.269 138 P C -0.275 177.043 177.300 0.030 0.000 1.209 138 P CA 0.382 63.465 63.100 -0.028 0.000 0.776 138 P CB 0.851 32.500 31.700 -0.084 0.000 0.876 139 E N 0.796 121.045 120.200 0.082 0.000 2.453 139 E HA 0.168 4.518 4.350 0.001 0.000 0.211 139 E C 0.147 176.976 176.600 0.382 0.000 0.897 139 E CA 0.241 56.785 56.400 0.241 0.000 1.063 139 E CB 0.272 30.204 29.700 0.386 0.000 1.080 139 E HN 0.577 nan 8.360 nan 0.000 0.512 140 F N -1.682 118.362 119.950 0.156 0.000 3.052 140 F HA 0.760 5.288 4.527 0.000 0.000 0.323 140 F C -1.698 174.207 175.800 0.175 0.000 1.178 140 F CA -1.689 56.419 58.000 0.180 0.000 0.892 140 F CB 0.881 40.065 39.000 0.307 0.000 1.416 140 F HN -0.280 nan 8.300 nan 0.000 0.488 141 A N 0.930 123.932 122.820 0.304 0.000 2.343 141 A HA 0.934 5.254 4.320 0.001 0.000 0.316 141 A C -1.006 176.866 177.584 0.480 0.000 1.104 141 A CA -0.222 51.925 52.037 0.185 0.000 0.768 141 A CB 0.817 19.819 19.000 0.003 0.000 1.213 141 A HN 1.670 nan 8.150 nan 0.000 0.456 142 A N 0.926 124.027 122.820 0.468 0.000 2.354 142 A HA 0.803 5.123 4.320 0.001 0.000 0.321 142 A C -0.305 177.524 177.584 0.409 0.000 1.125 142 A CA -0.627 51.665 52.037 0.425 0.000 0.799 142 A CB -0.060 19.208 19.000 0.446 0.000 1.293 142 A HN 1.607 nan 8.150 nan 0.000 0.452 143 F N 0.254 120.393 119.950 0.315 0.000 3.027 143 F HA -0.214 4.313 4.527 0.001 0.000 0.276 143 F C 1.363 177.261 175.800 0.165 0.000 0.967 143 F CA 0.712 58.834 58.000 0.203 0.000 0.929 143 F CB -2.234 36.860 39.000 0.157 0.000 0.873 143 F HN 0.241 nan 8.300 nan 0.000 0.787 144 V N -0.164 119.928 119.914 0.297 0.000 2.295 144 V HA -0.330 3.791 4.120 0.001 0.000 0.246 144 V C 2.129 178.310 176.094 0.145 0.000 1.049 144 V CA 2.401 64.873 62.300 0.287 0.000 1.024 144 V CB -0.573 31.432 31.823 0.304 0.000 0.648 144 V HN 0.713 nan 8.190 nan 0.000 0.447 145 S N -0.466 115.312 115.700 0.131 0.000 2.442 145 S HA -0.159 4.311 4.470 0.001 0.000 0.236 145 S C 1.879 176.512 174.600 0.054 0.000 1.007 145 S CA 1.427 59.677 58.200 0.083 0.000 0.965 145 S CB -0.491 62.759 63.200 0.084 0.000 0.773 145 S HN 0.500 nan 8.310 nan 0.000 0.504 146 S N 2.272 118.017 115.700 0.076 0.000 2.507 146 S HA 0.083 4.553 4.470 0.001 0.000 0.235 146 S C 1.713 176.278 174.600 -0.058 0.000 0.988 146 S CA 1.021 59.240 58.200 0.032 0.000 0.944 146 S CB -0.751 62.499 63.200 0.083 0.000 0.762 146 S HN 0.842 nan 8.310 nan 0.000 0.526 147 I N -1.069 119.429 120.570 -0.121 0.000 2.676 147 I HA -0.055 4.115 4.170 0.001 0.000 0.259 147 I C 1.728 177.784 176.117 -0.102 0.000 1.194 147 I CA 1.135 62.318 61.300 -0.195 0.000 1.473 147 I CB -0.505 37.295 38.000 -0.333 0.000 1.096 147 I HN 0.156 nan 8.210 nan 0.000 0.443 148 I N 2.063 122.601 120.570 -0.053 0.000 2.286 148 I HA -0.243 3.928 4.170 0.001 0.000 0.248 148 I C 2.460 178.558 176.117 -0.032 0.000 1.115 148 I CA 1.569 62.851 61.300 -0.029 0.000 1.392 148 I CB -0.506 37.490 38.000 -0.007 0.000 1.065 148 I HN 0.275 nan 8.210 nan 0.000 0.418 149 E N 0.335 120.515 120.200 -0.033 0.000 2.265 149 E HA -0.138 4.212 4.350 0.001 0.000 0.196 149 E C 1.778 178.351 176.600 -0.045 0.000 0.996 149 E CA 1.105 57.485 56.400 -0.033 0.000 0.832 149 E CB -0.071 29.611 29.700 -0.030 0.000 0.756 149 E HN 0.392 nan 8.360 nan 0.000 0.491 150 S N -0.850 114.812 115.700 -0.062 0.000 2.577 150 S HA 0.210 4.680 4.470 0.001 0.000 0.219 150 S C 1.183 175.747 174.600 -0.059 0.000 0.962 150 S CA 0.384 58.542 58.200 -0.069 0.000 0.921 150 S CB 1.063 64.203 63.200 -0.100 0.000 0.789 150 S HN 0.490 nan 8.310 nan 0.000 0.497 151 G N 0.943 109.715 108.800 -0.047 0.000 2.179 151 G HA2 -0.232 3.729 3.960 0.001 0.000 0.220 151 G HA3 -0.232 3.729 3.960 0.001 0.000 0.220 151 G C 0.114 174.994 174.900 -0.032 0.000 0.990 151 G CA -0.262 44.816 45.100 -0.036 0.000 0.646 151 G HN 0.374 nan 8.290 nan 0.000 0.517 152 V N 2.218 122.109 119.914 -0.038 0.000 2.540 152 V HA 0.161 4.282 4.120 0.001 0.000 0.297 152 V C 0.973 177.059 176.094 -0.013 0.000 1.024 152 V CA -0.022 62.263 62.300 -0.026 0.000 1.105 152 V CB 1.253 33.057 31.823 -0.032 0.000 0.938 152 V HN 0.419 nan 8.190 nan 0.000 0.482 153 D N 7.982 128.379 120.400 -0.006 0.000 2.458 153 D HA 0.052 4.692 4.640 0.001 0.000 0.243 153 D C -1.332 174.971 176.300 0.005 0.000 1.146 153 D CA -1.252 52.747 54.000 -0.001 0.000 0.877 153 D CB 1.846 42.647 40.800 0.001 0.000 1.176 153 D HN 0.310 nan 8.370 nan 0.000 0.461 154 P HA -0.156 nan 4.420 nan 0.000 0.223 154 P C 1.248 178.556 177.300 0.013 0.000 1.144 154 P CA 0.806 63.913 63.100 0.011 0.000 0.783 154 P CB -0.001 31.704 31.700 0.010 0.000 0.771 155 S N -0.358 115.348 115.700 0.010 0.000 2.447 155 S HA -0.076 4.394 4.470 0.001 0.000 0.233 155 S C 1.875 176.484 174.600 0.015 0.000 1.006 155 S CA 0.469 58.675 58.200 0.011 0.000 0.957 155 S CB -0.779 62.426 63.200 0.008 0.000 0.773 155 S HN 0.159 nan 8.310 nan 0.000 0.507 156 R N -0.058 120.453 120.500 0.018 0.000 2.240 156 R HA 0.217 4.557 4.340 0.001 0.000 0.203 156 R C 1.663 177.984 176.300 0.036 0.000 1.011 156 R CA 0.461 56.577 56.100 0.026 0.000 1.007 156 R CB -0.364 29.952 30.300 0.028 0.000 0.911 156 R HN 0.402 nan 8.270 nan 0.000 0.468 157 M N 0.917 120.538 119.600 0.035 0.000 2.108 157 M HA -0.183 4.297 4.480 0.001 0.000 0.261 157 M C 2.083 178.406 176.300 0.039 0.000 1.066 157 M CA 1.553 56.880 55.300 0.046 0.000 1.107 157 M CB -0.840 31.783 32.600 0.039 0.000 1.356 157 M HN 0.197 nan 8.290 nan 0.000 0.406 158 E N -0.152 120.062 120.200 0.023 0.000 2.072 158 E HA -0.126 4.225 4.350 0.001 0.000 0.191 158 E C 1.963 178.568 176.600 0.008 0.000 0.985 158 E CA 1.268 57.674 56.400 0.010 0.000 0.801 158 E CB 0.098 29.798 29.700 0.001 0.000 0.750 158 E HN 0.416 nan 8.360 nan 0.000 0.452 159 A N 1.208 124.038 122.820 0.018 0.000 1.873 159 A HA -0.121 4.200 4.320 0.001 0.000 0.215 159 A C 2.185 179.790 177.584 0.034 0.000 1.186 159 A CA 1.148 53.199 52.037 0.024 0.000 0.616 159 A CB -0.618 18.401 19.000 0.030 0.000 0.823 159 A HN 0.330 nan 8.150 nan 0.000 0.442 160 I N -0.757 119.844 120.570 0.051 0.000 2.163 160 I HA -0.310 3.860 4.170 0.001 0.000 0.243 160 I C 2.811 178.959 176.117 0.051 0.000 1.085 160 I CA 1.563 62.909 61.300 0.077 0.000 1.347 160 I CB -0.285 37.799 38.000 0.140 0.000 1.044 160 I HN 0.299 nan 8.210 nan 0.000 0.408 161 R N 0.327 120.851 120.500 0.041 0.000 2.115 161 R HA -0.094 4.247 4.340 0.001 0.000 0.230 161 R C 2.390 178.679 176.300 -0.018 0.000 1.111 161 R CA 1.299 57.404 56.100 0.009 0.000 0.976 161 R CB -0.345 29.957 30.300 0.003 0.000 0.870 161 R HN 0.378 nan 8.270 nan 0.000 0.445 162 A N 1.160 123.971 122.820 -0.014 0.000 1.898 162 A HA -0.186 4.134 4.320 0.001 0.000 0.216 162 A C 2.111 179.693 177.584 -0.003 0.000 1.181 162 A CA 1.409 53.430 52.037 -0.026 0.000 0.620 162 A CB -0.323 18.651 19.000 -0.043 0.000 0.819 162 A HN 0.178 nan 8.150 nan 0.000 0.442 163 R N 0.010 120.516 120.500 0.009 0.000 2.092 163 R HA 0.028 4.369 4.340 0.001 0.000 0.231 163 R C 1.814 178.098 176.300 -0.026 0.000 1.119 163 R CA 1.419 57.527 56.100 0.012 0.000 0.970 163 R CB -0.712 29.597 30.300 0.015 0.000 0.864 163 R HN 0.462 nan 8.270 nan 0.000 0.440 164 L N 0.413 121.600 121.223 -0.061 0.000 1.989 164 L HA -0.181 4.159 4.340 0.001 0.000 0.211 164 L C 2.641 179.474 176.870 -0.061 0.000 1.071 164 L CA 1.828 56.606 54.840 -0.103 0.000 0.749 164 L CB -0.503 41.467 42.059 -0.148 0.000 0.890 164 L HN 0.214 nan 8.230 nan 0.000 0.431 165 R N 0.079 120.551 120.500 -0.047 0.000 2.127 165 R HA -0.187 4.153 4.340 0.001 0.000 0.238 165 R C 2.069 178.364 176.300 -0.008 0.000 1.134 165 R CA 1.376 57.456 56.100 -0.032 0.000 0.975 165 R CB -0.413 29.865 30.300 -0.037 0.000 0.865 165 R HN 0.531 nan 8.270 nan 0.000 0.447 166 E N 0.721 120.925 120.200 0.007 0.000 2.150 166 E HA -0.109 4.242 4.350 0.001 0.000 0.193 166 E C 1.788 178.394 176.600 0.009 0.000 0.985 166 E CA 0.778 57.194 56.400 0.026 0.000 0.814 166 E CB 0.010 29.743 29.700 0.055 0.000 0.752 166 E HN 0.306 nan 8.360 nan 0.000 0.466 167 L N -0.675 120.544 121.223 -0.008 0.000 2.554 167 L HA 0.118 4.459 4.340 0.001 0.000 0.226 167 L C 1.408 178.275 176.870 -0.004 0.000 1.137 167 L CA 0.437 55.269 54.840 -0.013 0.000 0.863 167 L CB -0.056 41.981 42.059 -0.035 0.000 0.985 167 L HN 0.281 nan 8.230 nan 0.000 0.451 168 G N 0.681 109.482 108.800 0.001 0.000 2.136 168 G HA2 -0.264 3.696 3.960 0.001 0.000 0.242 168 G HA3 -0.264 3.696 3.960 0.001 0.000 0.242 168 G C 0.111 175.032 174.900 0.034 0.000 0.989 168 G CA -0.302 44.809 45.100 0.019 0.000 0.682 168 G HN 0.242 nan 8.290 nan 0.000 0.522 169 L N 1.069 122.297 121.223 0.008 0.000 2.353 169 L HA 0.428 4.769 4.340 0.001 0.000 0.269 169 L C 0.594 177.475 176.870 0.018 0.000 1.085 169 L CA -0.921 53.937 54.840 0.029 0.000 0.938 169 L CB 0.985 43.016 42.059 -0.047 0.000 1.312 169 L HN 0.140 nan 8.230 nan 0.000 0.429 170 E N 5.779 126.012 120.200 0.054 0.000 2.480 170 E HA 0.040 4.390 4.350 0.001 0.000 0.258 170 E C -2.241 174.183 176.600 -0.293 0.000 0.984 170 E CA -1.141 55.181 56.400 -0.129 0.000 0.930 170 E CB 0.541 30.165 29.700 -0.125 0.000 0.936 170 E HN 0.147 nan 8.360 nan 0.000 0.466 171 P HA 0.145 nan 4.420 nan 0.000 0.286 171 P C -1.334 175.651 177.300 -0.526 0.000 1.269 171 P CA -0.146 62.804 63.100 -0.251 0.000 0.787 171 P CB 0.404 32.042 31.700 -0.104 0.000 0.920 172 Y N 0.219 120.579 120.300 0.101 0.000 2.536 172 Y HA 0.274 4.824 4.550 0.001 0.000 0.347 172 Y C 1.306 177.215 175.900 0.016 0.000 1.000 172 Y CA -0.557 57.559 58.100 0.028 0.000 1.051 172 Y CB 1.386 39.829 38.460 -0.029 0.000 1.259 172 Y HN 0.246 nan 8.280 nan 0.000 0.468 173 D N 0.579 121.064 120.400 0.143 0.000 2.340 173 D HA 0.230 4.871 4.640 0.001 0.000 0.220 173 D C 0.655 176.920 176.300 -0.058 0.000 1.039 173 D CA 0.570 54.619 54.000 0.082 0.000 0.866 173 D CB 0.517 41.371 40.800 0.091 0.000 0.913 173 D HN 0.576 nan 8.370 nan 0.000 0.523 174 A N -0.225 122.473 122.820 -0.202 0.000 3.978 174 A HA 0.606 4.926 4.320 0.001 0.000 0.159 174 A C 0.171 177.318 177.584 -0.729 0.000 0.922 174 A CA -0.465 51.206 52.037 -0.611 0.000 0.937 174 A CB 0.166 19.030 19.000 -0.226 0.000 1.509 174 A HN -0.008 nan 8.150 nan 0.000 0.739 175 L N 0.285 121.209 121.223 -0.498 0.000 2.642 175 L HA 0.370 4.710 4.340 0.001 0.000 0.229 175 L C 1.105 177.629 176.870 -0.576 0.000 1.179 175 L CA -0.259 54.404 54.840 -0.296 0.000 0.834 175 L CB 0.631 42.617 42.059 -0.121 0.000 1.515 175 L HN 0.841 nan 8.230 nan 0.000 0.512 176 S N -1.070 114.031 115.700 -0.998 0.000 2.614 176 S HA 0.203 4.674 4.470 0.001 0.000 0.265 176 S C -2.036 172.054 174.600 -0.851 0.000 1.303 176 S CA -1.087 56.223 58.200 -1.484 0.000 1.000 176 S CB 1.031 63.218 63.200 -1.688 0.000 0.935 176 S HN 0.335 nan 8.310 nan 0.000 0.551 177 P HA -0.001 nan 4.420 nan 0.000 0.215 177 P C -1.573 175.567 177.300 -0.267 0.000 1.153 177 P CA 1.258 64.138 63.100 -0.365 0.000 0.853 177 P CB -1.270 30.289 31.700 -0.234 0.000 0.788 178 P HA -0.128 nan 4.420 nan 0.000 0.215 178 P C 1.624 178.830 177.300 -0.155 0.000 1.153 178 P CA 1.255 64.254 63.100 -0.168 0.000 0.853 178 P CB -0.516 31.101 31.700 -0.138 0.000 0.788 179 L N -2.016 119.070 121.223 -0.228 0.000 2.093 179 L HA -0.122 4.219 4.340 0.001 0.000 0.208 179 L C 2.442 179.266 176.870 -0.076 0.000 1.085 179 L CA 1.209 55.969 54.840 -0.132 0.000 0.755 179 L CB -0.726 41.233 42.059 -0.167 0.000 0.904 179 L HN 0.002 nan 8.230 nan 0.000 0.435 180 M N -0.724 118.785 119.600 -0.152 0.000 2.175 180 M HA -0.156 4.324 4.480 0.001 0.000 0.264 180 M C 1.707 177.956 176.300 -0.086 0.000 1.063 180 M CA 1.494 56.725 55.300 -0.116 0.000 1.119 180 M CB -1.055 31.456 32.600 -0.149 0.000 1.377 180 M HN 0.159 nan 8.290 nan 0.000 0.415 181 D N 0.780 121.128 120.400 -0.087 0.000 2.178 181 D HA -0.007 4.633 4.640 0.001 0.000 0.202 181 D C 2.045 178.325 176.300 -0.034 0.000 0.974 181 D CA 1.387 55.353 54.000 -0.056 0.000 0.841 181 D CB -0.149 40.618 40.800 -0.054 0.000 0.953 181 D HN 0.302 nan 8.370 nan 0.000 0.478 182 A N 0.489 123.293 122.820 -0.026 0.000 1.933 182 A HA -0.115 4.206 4.320 0.001 0.000 0.218 182 A C 2.280 179.860 177.584 -0.008 0.000 1.175 182 A CA 0.835 52.877 52.037 0.008 0.000 0.628 182 A CB -0.632 18.392 19.000 0.041 0.000 0.814 182 A HN 0.199 nan 8.150 nan 0.000 0.444 183 I N -0.429 120.100 120.570 -0.068 0.000 2.353 183 I HA -0.212 3.958 4.170 0.001 0.000 0.248 183 I C 2.910 178.987 176.117 -0.066 0.000 1.119 183 I CA 0.884 62.091 61.300 -0.154 0.000 1.417 183 I CB -0.259 37.608 38.000 -0.222 0.000 1.078 183 I HN 0.345 nan 8.210 nan 0.000 0.421 184 A N 0.578 123.370 122.820 -0.046 0.000 1.873 184 A HA -0.179 4.142 4.320 0.001 0.000 0.215 184 A C 2.397 179.976 177.584 -0.009 0.000 1.186 184 A CA 2.342 54.362 52.037 -0.029 0.000 0.616 184 A CB -1.126 17.854 19.000 -0.033 0.000 0.823 184 A HN 0.356 nan 8.150 nan 0.000 0.442 185 T N -1.036 113.518 114.554 -0.000 0.000 2.635 185 T HA -0.236 4.115 4.350 0.001 0.000 0.267 185 T C 1.798 176.504 174.700 0.011 0.000 1.040 185 T CA 2.018 64.121 62.100 0.005 0.000 1.156 185 T CB -0.599 68.278 68.868 0.013 0.000 0.863 185 T HN 0.755 nan 8.240 nan 0.000 0.430 186 H N 0.954 119.995 119.070 -0.048 0.000 2.255 186 H HA -0.110 4.446 4.556 0.000 0.000 0.290 186 H C 2.097 177.389 175.328 -0.061 0.000 1.087 186 H CA 2.093 58.109 56.048 -0.054 0.000 1.213 186 H CB -0.555 29.157 29.762 -0.084 0.000 1.349 186 H HN 0.315 nan 8.280 nan 0.000 0.487 187 I N 0.086 120.689 120.570 0.054 0.000 2.264 187 I HA -0.313 3.858 4.170 0.001 0.000 0.248 187 I C 2.728 178.813 176.117 -0.052 0.000 1.111 187 I CA 1.081 62.381 61.300 -0.001 0.000 1.382 187 I CB -0.413 37.585 38.000 -0.003 0.000 1.060 187 I HN 0.497 nan 8.210 nan 0.000 0.418 188 A N 0.636 123.427 122.820 -0.048 0.000 1.855 188 A HA -0.205 4.116 4.320 0.001 0.000 0.215 188 A C 2.299 179.843 177.584 -0.066 0.000 1.191 188 A CA 1.495 53.504 52.037 -0.047 0.000 0.613 188 A CB -0.473 18.506 19.000 -0.034 0.000 0.829 188 A HN 0.272 nan 8.150 nan 0.000 0.442 189 K N -0.593 119.754 120.400 -0.088 0.000 2.113 189 K HA -0.171 4.150 4.320 0.001 0.000 0.208 189 K C 2.268 178.796 176.600 -0.121 0.000 1.047 189 K CA 1.622 57.848 56.287 -0.103 0.000 0.928 189 K CB -0.185 32.243 32.500 -0.121 0.000 0.716 189 K HN 0.370 nan 8.250 nan 0.000 0.446 190 R N 0.147 120.549 120.500 -0.162 0.000 2.093 190 R HA -0.042 4.298 4.340 0.001 0.000 0.224 190 R C 2.383 178.636 176.300 -0.078 0.000 1.101 190 R CA 1.523 57.541 56.100 -0.136 0.000 0.979 190 R CB -0.023 30.181 30.300 -0.160 0.000 0.877 190 R HN 0.227 nan 8.270 nan 0.000 0.441 191 S N -1.462 114.199 115.700 -0.065 0.000 2.558 191 S HA 0.155 4.625 4.470 0.001 0.000 0.217 191 S C 1.334 175.913 174.600 -0.036 0.000 0.975 191 S CA 0.555 58.729 58.200 -0.043 0.000 0.912 191 S CB 0.921 64.100 63.200 -0.035 0.000 0.776 191 S HN 0.491 nan 8.310 nan 0.000 0.526 192 G N 1.379 110.155 108.800 -0.040 0.000 2.604 192 G HA2 -0.249 3.711 3.960 0.001 0.000 0.205 192 G HA3 -0.249 3.711 3.960 0.001 0.000 0.205 192 G C 1.276 176.158 174.900 -0.030 0.000 1.186 192 G CA 0.174 45.255 45.100 -0.032 0.000 0.753 192 G HN 1.280 nan 8.290 nan 0.000 0.526 193 A N -0.374 122.429 122.820 -0.029 0.000 2.104 193 A HA 0.302 4.623 4.320 0.001 0.000 0.223 193 A C 1.172 178.742 177.584 -0.024 0.000 1.164 193 A CA 2.246 54.269 52.037 -0.024 0.000 0.659 193 A CB -0.157 18.829 19.000 -0.023 0.000 0.808 193 A HN 1.560 nan 8.150 nan 0.000 0.465 194 L N -1.939 119.266 121.223 -0.029 0.000 2.408 194 L HA 0.704 5.044 4.340 0.001 0.000 0.268 194 L C 0.123 176.977 176.870 -0.028 0.000 0.986 194 L CA -0.317 54.508 54.840 -0.026 0.000 0.820 194 L CB 1.439 43.482 42.059 -0.027 0.000 1.303 194 L HN 0.219 nan 8.230 nan 0.000 0.411 195 A N 4.148 126.956 122.820 -0.021 0.000 2.483 195 A HA 0.638 4.958 4.320 0.001 0.000 0.238 195 A C 0.835 178.407 177.584 -0.021 0.000 1.070 195 A CA 0.525 52.551 52.037 -0.019 0.000 0.770 195 A CB -0.540 18.452 19.000 -0.013 0.000 1.008 195 A HN 2.396 nan 8.150 nan 0.000 0.497 196 A N 0.000 122.808 122.820 -0.020 0.000 2.254 196 A HA 0.000 4.320 4.320 0.001 0.000 0.244 196 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 196 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 196 A HN 0.000 nan 8.150 nan 0.000 0.486