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 3ccv_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.846 175.800 0.076 0.000 0.967 10 F CA 0.000 58.055 58.000 0.091 0.000 1.383 10 F CB 0.000 39.075 39.000 0.125 0.000 1.145 11 H N 1.686 120.113 119.070 -1.073 0.000 2.524 11 H HA 0.101 4.657 4.556 -0.000 0.000 0.282 11 H C 1.519 176.655 175.328 -0.320 0.000 1.016 11 H CA 1.553 57.171 56.048 -0.717 0.000 1.270 11 H CB -0.411 28.785 29.762 -0.942 0.000 1.394 11 H HN 0.741 nan 8.280 nan 0.000 0.568 12 E N 0.597 120.332 120.200 -0.776 0.000 2.046 12 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 12 E C 1.288 177.766 176.600 -0.204 0.000 0.982 12 E CA 0.428 56.546 56.400 -0.471 0.000 0.800 12 E CB 0.213 29.646 29.700 -0.445 0.000 0.756 12 E HN 0.196 nan 8.360 nan 0.000 0.449 13 M N 0.569 120.091 119.600 -0.129 0.000 2.639 13 M HA 0.084 4.564 4.480 -0.000 0.000 0.220 13 M C 1.004 177.309 176.300 0.009 0.000 1.155 13 M CA 0.678 55.966 55.300 -0.020 0.000 1.003 13 M CB -0.000 32.622 32.600 0.037 0.000 1.725 13 M HN 0.066 nan 8.290 nan 0.000 0.489 14 R N 0.320 120.778 120.500 -0.070 0.000 2.513 14 R HA 0.136 4.476 4.340 -0.000 0.000 0.245 14 R C 0.044 176.264 176.300 -0.134 0.000 0.908 14 R CA 0.128 56.163 56.100 -0.108 0.000 1.023 14 R CB 0.751 31.011 30.300 -0.066 0.000 1.338 14 R HN 0.545 nan 8.270 nan 0.000 0.575 15 E N 3.178 123.308 120.200 -0.116 0.000 2.299 15 E HA 0.235 4.585 4.350 -0.000 0.000 0.272 15 E C -2.400 174.081 176.600 -0.198 0.000 1.043 15 E CA -2.068 54.270 56.400 -0.104 0.000 0.895 15 E CB 0.378 30.061 29.700 -0.029 0.000 1.011 15 E HN -0.150 nan 8.360 nan 0.000 0.432 16 P HA -0.086 nan 4.420 nan 0.000 0.271 16 P C -0.640 176.201 177.300 -0.765 0.000 1.228 16 P CA 0.244 62.952 63.100 -0.653 0.000 0.797 16 P CB 0.396 31.504 31.700 -0.986 0.000 0.914 17 R N -0.320 119.834 120.500 -0.577 0.000 2.716 17 R HA 0.550 4.890 4.340 -0.000 0.000 0.271 17 R C -1.410 174.800 176.300 -0.151 0.000 1.028 17 R CA -0.923 55.017 56.100 -0.266 0.000 0.883 17 R CB 0.582 30.821 30.300 -0.103 0.000 1.250 17 R HN 0.172 nan 8.270 nan 0.000 0.465 18 I N 2.417 122.995 120.570 0.013 0.000 2.322 18 I HA 0.083 4.253 4.170 -0.000 0.000 0.292 18 I C 1.229 177.337 176.117 -0.015 0.000 1.060 18 I CA -0.304 61.015 61.300 0.033 0.000 1.309 18 I CB 1.486 39.556 38.000 0.116 0.000 1.415 18 I HN 0.754 nan 8.210 nan 0.000 0.492 19 E N 6.601 126.760 120.200 -0.067 0.000 2.028 19 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 19 E C 0.184 176.764 176.600 -0.034 0.000 0.984 19 E CA 1.263 57.622 56.400 -0.069 0.000 0.800 19 E CB 0.395 29.999 29.700 -0.161 0.000 0.758 19 E HN 0.703 nan 8.360 nan 0.000 0.448 20 K N -2.094 118.275 120.400 -0.052 0.000 2.610 20 K HA 0.399 4.719 4.320 -0.000 0.000 0.278 20 K C -1.376 175.172 176.600 -0.087 0.000 0.964 20 K CA -0.679 55.575 56.287 -0.056 0.000 0.859 20 K CB 1.625 34.092 32.500 -0.054 0.000 1.434 20 K HN -0.199 nan 8.250 nan 0.000 0.410 21 V N 1.964 121.816 119.914 -0.104 0.000 2.380 21 V HA 0.260 4.380 4.120 -0.000 0.000 0.286 21 V C -0.798 175.172 176.094 -0.208 0.000 1.015 21 V CA -0.802 61.409 62.300 -0.149 0.000 0.834 21 V CB 1.551 33.321 31.823 -0.090 0.000 1.009 21 V HN 0.582 nan 8.190 nan 0.000 0.428 22 V N 6.100 125.892 119.914 -0.204 0.000 2.348 22 V HA 0.339 4.459 4.120 -0.000 0.000 0.270 22 V C 0.233 176.208 176.094 -0.199 0.000 1.037 22 V CA -0.601 61.586 62.300 -0.189 0.000 0.872 22 V CB 1.558 33.293 31.823 -0.148 0.000 1.002 22 V HN 0.707 nan 8.190 nan 0.000 0.464 23 V N 3.255 123.031 119.914 -0.229 0.000 2.465 23 V HA 0.662 4.782 4.120 -0.000 0.000 0.279 23 V C -0.251 175.810 176.094 -0.055 0.000 1.045 23 V CA -0.061 62.127 62.300 -0.188 0.000 0.938 23 V CB 1.178 32.825 31.823 -0.294 0.000 0.986 23 V HN 1.014 nan 8.190 nan 0.000 0.467 24 H N 5.670 124.658 119.070 -0.136 0.000 2.996 24 H HA 0.554 5.110 4.556 -0.000 0.000 0.368 24 H C -1.929 173.350 175.328 -0.080 0.000 1.185 24 H CA -1.257 54.729 56.048 -0.104 0.000 1.160 24 H CB 2.319 32.017 29.762 -0.106 0.000 1.820 24 H HN 0.761 nan 8.280 nan 0.000 0.547 25 M N 3.515 122.595 119.600 -0.868 0.000 1.999 25 M HA 0.247 4.727 4.480 -0.000 0.000 0.299 25 M C 0.243 176.110 176.300 -0.721 0.000 0.900 25 M CA -0.683 54.197 55.300 -0.701 0.000 0.904 25 M CB 1.803 34.225 32.600 -0.297 0.000 1.477 25 M HN 0.785 nan 8.290 nan 0.000 0.403 26 G N 3.696 112.050 108.800 -0.743 0.000 2.605 26 G HA2 0.389 4.349 3.960 -0.000 0.000 0.301 26 G HA3 0.389 4.349 3.960 -0.000 0.000 0.301 26 G C 0.529 175.341 174.900 -0.146 0.000 0.881 26 G CA -0.245 44.754 45.100 -0.169 0.000 1.553 26 G HN 0.725 nan 8.290 nan 0.000 0.483 27 I N 1.591 122.053 120.570 -0.180 0.000 3.062 27 I HA 0.307 4.477 4.170 -0.000 0.000 0.217 27 I C 2.009 177.933 176.117 -0.322 0.000 1.045 27 I CA 1.002 62.150 61.300 -0.254 0.000 1.415 27 I CB 0.060 37.882 38.000 -0.297 0.000 1.269 27 I HN 0.504 nan 8.210 nan 0.000 0.414 28 G N -0.766 107.768 108.800 -0.443 0.000 3.784 28 G HA2 0.070 4.030 3.960 -0.000 0.000 0.220 28 G HA3 0.070 4.030 3.960 -0.000 0.000 0.220 28 G C -0.221 174.498 174.900 -0.301 0.000 0.895 28 G CA 0.005 44.902 45.100 -0.338 0.000 0.939 28 G HN 0.768 nan 8.290 nan 0.000 0.708 36 N N 1.827 120.542 118.700 0.024 0.000 2.609 36 N HA 0.074 4.814 4.740 -0.000 0.000 0.190 36 N C 1.188 176.702 175.510 0.007 0.000 1.157 36 N CA 1.212 54.272 53.050 0.017 0.000 0.918 36 N CB 0.095 38.597 38.487 0.024 0.000 0.978 36 N HN 0.667 nan 8.380 nan 0.000 0.448 37 A N 1.002 123.820 122.820 -0.003 0.000 2.178 37 A HA 0.031 4.351 4.320 -0.000 0.000 0.211 37 A C 1.977 179.548 177.584 -0.020 0.000 1.157 37 A CA 0.052 52.079 52.037 -0.016 0.000 0.780 37 A CB -0.171 18.808 19.000 -0.036 0.000 0.828 37 A HN 0.241 nan 8.150 nan 0.000 0.476 38 E N 0.553 120.742 120.200 -0.017 0.000 2.110 38 E HA -0.189 4.160 4.350 -0.000 0.000 0.193 38 E C 0.923 177.516 176.600 -0.012 0.000 0.988 38 E CA 1.179 57.569 56.400 -0.018 0.000 0.804 38 E CB -0.135 29.557 29.700 -0.014 0.000 0.745 38 E HN 0.565 nan 8.360 nan 0.000 0.458 39 D N 0.859 121.256 120.400 -0.006 0.000 2.149 39 D HA -0.172 4.468 4.640 -0.000 0.000 0.198 39 D C 2.182 178.484 176.300 0.003 0.000 0.990 39 D CA 1.221 55.221 54.000 -0.001 0.000 0.839 39 D CB -0.198 40.604 40.800 0.002 0.000 0.948 39 D HN 0.403 nan 8.370 nan 0.000 0.460 40 I N -1.821 118.751 120.570 0.003 0.000 2.406 40 I HA -0.101 4.069 4.170 -0.000 0.000 0.249 40 I C 2.368 178.495 176.117 0.017 0.000 1.122 40 I CA 0.627 61.934 61.300 0.012 0.000 1.431 40 I CB -0.472 37.535 38.000 0.012 0.000 1.087 40 I HN -0.122 nan 8.210 nan 0.000 0.424 41 L N 1.783 123.006 121.223 0.001 0.000 2.093 41 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 41 L C 2.848 179.714 176.870 -0.006 0.000 1.085 41 L CA 1.588 56.424 54.840 -0.007 0.000 0.755 41 L CB -1.072 40.965 42.059 -0.037 0.000 0.904 41 L HN 0.430 nan 8.230 nan 0.000 0.435 42 G N -0.365 108.431 108.800 -0.006 0.000 2.422 42 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 42 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 42 G C 1.429 176.337 174.900 0.012 0.000 1.146 42 G CA 0.520 45.617 45.100 -0.004 0.000 0.769 42 G HN 0.425 nan 8.290 nan 0.000 0.547 43 E N -0.364 119.849 120.200 0.022 0.000 2.112 43 E HA 0.078 4.428 4.350 -0.000 0.000 0.190 43 E C 2.311 178.946 176.600 0.058 0.000 0.979 43 E CA 0.237 56.657 56.400 0.033 0.000 0.814 43 E CB -0.010 29.706 29.700 0.027 0.000 0.762 43 E HN 0.468 nan 8.360 nan 0.000 0.460 44 I N 1.365 121.984 120.570 0.082 0.000 2.500 44 I HA -0.192 3.978 4.170 -0.000 0.000 0.252 44 I C 2.366 178.633 176.117 0.249 0.000 1.142 44 I CA 1.425 62.819 61.300 0.156 0.000 1.451 44 I CB 0.036 38.152 38.000 0.194 0.000 1.093 44 I HN 0.190 nan 8.210 nan 0.000 0.430 45 T N -3.035 111.597 114.554 0.131 0.000 2.925 45 T HA 0.322 4.672 4.350 -0.000 0.000 0.245 45 T C 1.540 176.273 174.700 0.055 0.000 1.025 45 T CA 0.828 62.963 62.100 0.057 0.000 1.149 45 T CB 0.483 69.264 68.868 -0.145 0.000 0.866 45 T HN 0.422 nan 8.240 nan 0.000 0.437 46 G N 1.340 110.155 108.800 0.025 0.000 2.699 46 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.198 46 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.198 46 G C 0.132 175.032 174.900 -0.001 0.000 1.033 46 G CA 0.093 45.205 45.100 0.020 0.000 0.728 46 G HN 0.984 nan 8.290 nan 0.000 0.484 47 Q N 0.614 120.402 119.800 -0.020 0.000 2.194 47 Q HA 0.826 5.166 4.340 -0.000 0.000 0.245 47 Q C 0.431 176.413 176.000 -0.030 0.000 0.993 47 Q CA -0.998 54.790 55.803 -0.025 0.000 0.930 47 Q CB 1.207 29.924 28.738 -0.034 0.000 1.238 47 Q HN 0.266 nan 8.270 nan 0.000 0.486 48 M N 1.963 121.547 119.600 -0.027 0.000 2.240 48 M HA 0.278 4.758 4.480 -0.000 0.000 0.333 48 M C -2.019 174.261 176.300 -0.034 0.000 1.110 48 M CA -1.437 53.848 55.300 -0.026 0.000 1.173 48 M CB 0.811 33.399 32.600 -0.020 0.000 1.458 48 M HN 0.666 nan 8.290 nan 0.000 0.458 49 P HA 0.551 nan 4.420 nan 0.000 0.286 49 P C -1.742 175.541 177.300 -0.028 0.000 1.292 49 P CA -0.505 62.574 63.100 -0.035 0.000 0.842 49 P CB 1.349 33.029 31.700 -0.033 0.000 1.207 50 V N -2.240 117.658 119.914 -0.026 0.000 2.841 50 V HA 0.569 4.689 4.120 -0.000 0.000 0.310 50 V C 0.258 176.343 176.094 -0.015 0.000 1.090 50 V CA -1.170 61.117 62.300 -0.021 0.000 0.930 50 V CB 1.869 33.678 31.823 -0.024 0.000 1.014 50 V HN 0.396 nan 8.190 nan 0.000 0.425 51 R N 0.967 121.459 120.500 -0.014 0.000 2.840 51 R HA 0.651 4.991 4.340 -0.000 0.000 0.282 51 R C -0.137 176.159 176.300 -0.006 0.000 1.133 51 R CA -0.164 55.929 56.100 -0.011 0.000 1.208 51 R CB 0.365 30.657 30.300 -0.013 0.000 1.160 51 R HN 0.907 nan 8.270 nan 0.000 0.576 52 T N 1.047 115.598 114.554 -0.004 0.000 2.971 52 T HA 0.364 4.714 4.350 -0.000 0.000 0.304 52 T C -0.099 174.594 174.700 -0.013 0.000 1.038 52 T CA -0.696 61.403 62.100 -0.002 0.000 1.007 52 T CB 2.291 71.177 68.868 0.029 0.000 1.055 52 T HN 0.280 nan 8.240 nan 0.000 0.451 53 K N 1.288 121.676 120.400 -0.019 0.000 2.443 53 K HA 0.961 5.281 4.320 -0.000 0.000 0.284 53 K C -0.224 176.360 176.600 -0.025 0.000 0.992 53 K CA -0.994 55.279 56.287 -0.024 0.000 1.292 53 K CB 0.779 33.265 32.500 -0.024 0.000 1.705 53 K HN 0.663 nan 8.250 nan 0.000 0.778 54 A N 0.037 122.841 122.820 -0.027 0.000 2.515 54 A HA 0.538 4.858 4.320 -0.000 0.000 0.292 54 A C -1.823 175.747 177.584 -0.024 0.000 1.065 54 A CA -0.779 51.242 52.037 -0.026 0.000 0.641 54 A CB 1.220 20.204 19.000 -0.026 0.000 1.306 54 A HN 0.482 nan 8.150 nan 0.000 0.441 55 K N 0.135 120.522 120.400 -0.021 0.000 2.482 55 K HA 0.789 5.109 4.320 -0.000 0.000 0.257 55 K C -1.270 175.322 176.600 -0.014 0.000 0.969 55 K CA -0.873 55.404 56.287 -0.018 0.000 0.842 55 K CB 2.238 34.728 32.500 -0.017 0.000 1.359 55 K HN 0.847 nan 8.250 nan 0.000 0.441 56 R N -0.011 120.482 120.500 -0.011 0.000 1.094 56 R HA -0.106 4.234 4.340 -0.000 0.000 0.425 56 R C -1.034 175.263 176.300 -0.005 0.000 1.354 56 R CA 0.265 56.361 56.100 -0.007 0.000 1.170 56 R CB -1.173 29.124 30.300 -0.005 0.000 3.409 56 R HN 0.714 nan 8.270 nan 0.000 0.505 57 T N 3.011 117.564 114.554 -0.001 0.000 2.916 57 T HA 0.365 4.715 4.350 -0.000 0.000 0.303 57 T C 0.302 175.008 174.700 0.011 0.000 1.025 57 T CA -0.370 61.732 62.100 0.003 0.000 1.142 57 T CB 0.843 69.716 68.868 0.009 0.000 0.947 57 T HN 0.282 nan 8.240 nan 0.000 0.544 58 V N 2.447 122.370 119.914 0.016 0.000 2.680 58 V HA 0.537 4.657 4.120 -0.000 0.000 0.309 58 V C 1.412 177.537 176.094 0.052 0.000 1.052 58 V CA -0.808 61.509 62.300 0.028 0.000 0.908 58 V CB 1.827 33.664 31.823 0.022 0.000 1.001 58 V HN 1.008 nan 8.190 nan 0.000 0.431 59 G N 1.773 110.605 108.800 0.054 0.000 2.509 59 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.218 59 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.218 59 G C 0.673 175.632 174.900 0.098 0.000 1.124 59 G CA 0.554 45.696 45.100 0.070 0.000 0.776 59 G HN 0.920 nan 8.290 nan 0.000 0.547 60 E N -0.385 119.873 120.200 0.096 0.000 2.545 60 E HA 0.200 4.550 4.350 -0.000 0.000 0.271 60 E C 0.003 176.733 176.600 0.216 0.000 1.508 60 E CA -1.104 55.371 56.400 0.125 0.000 1.774 60 E CB -1.041 28.712 29.700 0.088 0.000 1.460 60 E HN 0.298 nan 8.360 nan 0.000 0.449 61 F N 1.138 121.102 119.950 0.023 0.000 2.969 61 F HA -0.248 4.279 4.527 -0.000 0.000 0.273 61 F C -0.985 174.833 175.800 0.030 0.000 0.986 61 F CA 0.228 58.243 58.000 0.024 0.000 0.926 61 F CB -0.519 38.497 39.000 0.026 0.000 0.887 61 F HN 0.286 nan 8.300 nan 0.000 0.816 62 D N 1.787 122.187 120.400 -0.000 0.000 2.656 62 D HA 0.277 4.917 4.640 -0.000 0.000 0.303 62 D C 0.995 177.259 176.300 -0.060 0.000 1.199 62 D CA -0.045 53.902 54.000 -0.089 0.000 0.797 62 D CB 0.090 40.872 40.800 -0.030 0.000 1.170 62 D HN 0.443 nan 8.370 nan 0.000 0.509 63 I N -2.480 118.040 120.570 -0.084 0.000 3.228 63 I HA 0.283 4.453 4.170 -0.000 0.000 0.279 63 I C 1.088 177.173 176.117 -0.053 0.000 1.221 63 I CA -0.130 61.149 61.300 -0.035 0.000 1.458 63 I CB 0.214 38.219 38.000 0.008 0.000 1.105 63 I HN -0.141 nan 8.210 nan 0.000 0.445 64 R N 2.940 123.383 120.500 -0.095 0.000 2.291 64 R HA 0.026 4.366 4.340 -0.000 0.000 0.333 64 R C 1.171 177.435 176.300 -0.060 0.000 1.082 64 R CA 0.102 56.155 56.100 -0.077 0.000 0.948 64 R CB 0.524 30.761 30.300 -0.105 0.000 1.009 64 R HN 0.419 nan 8.270 nan 0.000 0.460 65 E N 3.010 123.186 120.200 -0.040 0.000 1.998 65 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 65 E C 0.300 176.880 176.600 -0.033 0.000 1.003 65 E CA 1.191 57.572 56.400 -0.032 0.000 0.829 65 E CB -0.139 29.547 29.700 -0.023 0.000 0.777 65 E HN 0.741 nan 8.360 nan 0.000 0.460 66 G N 1.763 110.545 108.800 -0.029 0.000 2.444 66 G HA2 0.268 4.228 3.960 -0.000 0.000 0.303 66 G HA3 0.268 4.228 3.960 -0.000 0.000 0.303 66 G C -1.176 173.705 174.900 -0.031 0.000 1.032 66 G CA 0.037 45.120 45.100 -0.027 0.000 1.137 66 G HN 0.403 nan 8.290 nan 0.000 0.430 67 D N 1.517 121.897 120.400 -0.034 0.000 2.706 67 D HA 0.221 4.861 4.640 -0.000 0.000 0.227 67 D C -3.356 172.925 176.300 -0.032 0.000 1.233 67 D CA -1.807 52.172 54.000 -0.035 0.000 0.768 67 D CB 0.913 41.683 40.800 -0.050 0.000 1.490 67 D HN 0.043 nan 8.370 nan 0.000 0.458 68 P HA 0.253 nan 4.420 nan 0.000 0.262 68 P C 0.150 177.433 177.300 -0.029 0.000 1.199 68 P CA 0.240 63.327 63.100 -0.021 0.000 0.763 68 P CB 0.553 32.245 31.700 -0.013 0.000 0.790 69 I N 1.409 121.958 120.570 -0.036 0.000 4.706 69 I HA 0.288 4.458 4.170 -0.000 0.000 0.321 69 I C 1.134 177.208 176.117 -0.071 0.000 1.249 69 I CA 0.221 61.485 61.300 -0.061 0.000 1.321 69 I CB 0.732 38.703 38.000 -0.048 0.000 1.342 69 I HN 0.447 nan 8.210 nan 0.000 0.463 70 G N 0.710 109.491 108.800 -0.031 0.000 2.815 70 G HA2 0.846 4.806 3.960 -0.000 0.000 0.305 70 G HA3 0.846 4.806 3.960 -0.000 0.000 0.305 70 G C -1.903 172.995 174.900 -0.004 0.000 1.277 70 G CA 0.027 45.111 45.100 -0.026 0.000 0.795 70 G HN 0.197 nan 8.290 nan 0.000 0.528 71 A N -0.729 122.102 122.820 0.019 0.000 2.608 71 A HA 0.841 5.161 4.320 -0.000 0.000 0.292 71 A C -0.942 176.682 177.584 0.067 0.000 1.066 71 A CA -0.012 52.037 52.037 0.019 0.000 0.676 71 A CB 1.819 20.803 19.000 -0.027 0.000 1.277 71 A HN 1.464 nan 8.150 nan 0.000 0.413 72 K N -0.590 119.830 120.400 0.033 0.000 2.548 72 K HA 0.851 5.171 4.320 -0.000 0.000 0.282 72 K C -1.871 174.705 176.600 -0.040 0.000 1.006 72 K CA -0.876 55.423 56.287 0.021 0.000 0.892 72 K CB 2.129 34.644 32.500 0.024 0.000 1.499 72 K HN 0.810 nan 8.250 nan 0.000 0.433 73 V N 1.277 121.144 119.914 -0.079 0.000 2.610 73 V HA 0.290 4.410 4.120 -0.000 0.000 0.298 73 V C -0.939 175.071 176.094 -0.140 0.000 1.067 73 V CA -0.677 61.557 62.300 -0.109 0.000 0.894 73 V CB 1.819 33.558 31.823 -0.141 0.000 1.015 73 V HN 0.957 nan 8.190 nan 0.000 0.432 74 T N 3.756 118.244 114.554 -0.110 0.000 2.728 74 T HA 0.756 5.106 4.350 -0.000 0.000 0.296 74 T C -0.507 174.127 174.700 -0.111 0.000 0.940 74 T CA -0.412 61.622 62.100 -0.110 0.000 1.013 74 T CB 0.641 69.464 68.868 -0.076 0.000 0.912 74 T HN 0.366 nan 8.240 nan 0.000 0.484 75 L N 3.796 124.937 121.223 -0.137 0.000 2.295 75 L HA 0.640 4.980 4.340 -0.000 0.000 0.285 75 L C 0.680 177.514 176.870 -0.060 0.000 1.035 75 L CA -0.869 53.903 54.840 -0.114 0.000 0.806 75 L CB 1.380 43.334 42.059 -0.176 0.000 1.214 75 L HN 0.583 nan 8.230 nan 0.000 0.426 76 R N 2.056 122.537 120.500 -0.032 0.000 2.744 76 R HA 0.422 4.762 4.340 -0.000 0.000 0.279 76 R C -0.738 175.567 176.300 0.008 0.000 0.977 76 R CA -0.796 55.299 56.100 -0.008 0.000 0.906 76 R CB 2.092 32.388 30.300 -0.007 0.000 1.197 76 R HN 0.743 nan 8.270 nan 0.000 0.463 77 D N 0.868 121.281 120.400 0.021 0.000 3.798 77 D HA -0.279 4.361 4.640 -0.000 0.000 0.150 77 D C 0.798 177.120 176.300 0.038 0.000 0.953 77 D CA 1.781 55.799 54.000 0.029 0.000 1.089 77 D CB -0.220 40.593 40.800 0.022 0.000 0.535 77 D HN 0.712 nan 8.370 nan 0.000 0.563 78 E N 0.072 120.291 120.200 0.032 0.000 2.051 78 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 78 E C 2.205 178.832 176.600 0.046 0.000 0.991 78 E CA 1.225 57.647 56.400 0.036 0.000 0.799 78 E CB -0.145 29.572 29.700 0.027 0.000 0.748 78 E HN 0.346 nan 8.360 nan 0.000 0.449 79 M N 0.316 119.938 119.600 0.036 0.000 2.260 79 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 79 M C 2.274 178.614 176.300 0.066 0.000 1.066 79 M CA 1.174 56.498 55.300 0.040 0.000 1.082 79 M CB -0.890 31.714 32.600 0.006 0.000 1.388 79 M HN 0.130 nan 8.290 nan 0.000 0.419 80 A N 0.059 122.915 122.820 0.060 0.000 1.861 80 A HA -0.090 4.230 4.320 -0.000 0.000 0.212 80 A C 2.081 179.766 177.584 0.167 0.000 1.199 80 A CA 1.079 53.169 52.037 0.088 0.000 0.613 80 A CB -0.472 18.559 19.000 0.051 0.000 0.846 80 A HN 0.496 nan 8.150 nan 0.000 0.446 81 E N 0.064 120.335 120.200 0.118 0.000 2.051 81 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 81 E C 1.892 178.540 176.600 0.080 0.000 0.991 81 E CA 1.312 57.771 56.400 0.099 0.000 0.799 81 E CB -0.240 29.498 29.700 0.064 0.000 0.748 81 E HN 0.681 nan 8.360 nan 0.000 0.449 82 E N -0.068 120.178 120.200 0.077 0.000 2.267 82 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 82 E C 1.674 178.327 176.600 0.089 0.000 0.998 82 E CA 0.725 57.159 56.400 0.055 0.000 0.830 82 E CB -0.096 29.637 29.700 0.054 0.000 0.751 82 E HN 0.221 nan 8.360 nan 0.000 0.491 83 F N 0.602 120.555 119.950 0.006 0.000 2.219 83 F HA 0.017 4.544 4.527 -0.000 0.000 0.294 83 F C 1.800 177.623 175.800 0.039 0.000 1.086 83 F CA 0.703 58.714 58.000 0.017 0.000 1.330 83 F CB 0.019 39.028 39.000 0.015 0.000 1.047 83 F HN -0.123 nan 8.300 nan 0.000 0.495 84 L N 0.214 121.516 121.223 0.131 0.000 2.131 84 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 84 L C 2.413 179.253 176.870 -0.050 0.000 1.092 84 L CA 1.251 56.133 54.840 0.070 0.000 0.759 84 L CB -0.765 41.409 42.059 0.193 0.000 0.903 84 L HN 0.279 nan 8.230 nan 0.000 0.435 85 Q N -0.479 119.273 119.800 -0.080 0.000 2.135 85 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 85 Q C 1.387 177.305 176.000 -0.138 0.000 0.981 85 Q CA 1.968 57.691 55.803 -0.134 0.000 0.856 85 Q CB -0.118 28.528 28.738 -0.153 0.000 0.902 85 Q HN 0.566 nan 8.270 nan 0.000 0.425 86 T N -3.884 110.564 114.554 -0.176 0.000 3.258 86 T HA 0.638 4.988 4.350 -0.000 0.000 0.263 86 T C 0.548 175.077 174.700 -0.284 0.000 0.983 86 T CA 0.149 62.137 62.100 -0.188 0.000 0.907 86 T CB 1.019 69.792 68.868 -0.158 0.000 1.096 86 T HN 0.182 nan 8.240 nan 0.000 0.556 87 A N 0.512 123.163 122.820 -0.281 0.000 1.937 87 A HA 0.503 4.823 4.320 -0.000 0.000 0.198 87 A C 1.710 179.270 177.584 -0.039 0.000 1.635 87 A CA -0.162 51.723 52.037 -0.254 0.000 1.111 87 A CB -0.167 18.487 19.000 -0.575 0.000 1.165 87 A HN 0.399 nan 8.150 nan 0.000 0.460 88 L N 0.147 121.340 121.223 -0.049 0.000 2.056 88 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 88 L C -0.877 175.891 176.870 -0.171 0.000 1.078 88 L CA 1.339 56.101 54.840 -0.131 0.000 0.749 88 L CB -1.222 40.816 42.059 -0.035 0.000 0.901 88 L HN 0.200 nan 8.230 nan 0.000 0.433 89 P HA -0.109 nan 4.420 nan 0.000 0.236 89 P C 1.219 178.470 177.300 -0.082 0.000 1.172 89 P CA 1.124 64.176 63.100 -0.081 0.000 0.759 89 P CB 0.059 31.725 31.700 -0.056 0.000 0.843 90 L N -3.010 118.156 121.223 -0.095 0.000 2.640 90 L HA 0.349 4.689 4.340 -0.000 0.000 0.230 90 L C 0.925 177.753 176.870 -0.071 0.000 1.123 90 L CA -0.335 54.473 54.840 -0.054 0.000 0.900 90 L CB -0.016 42.039 42.059 -0.007 0.000 1.146 90 L HN -0.132 nan 8.230 nan 0.000 0.484 91 A N 0.149 122.851 122.820 -0.195 0.000 2.413 91 A HA 0.583 4.903 4.320 -0.000 0.000 0.307 91 A C -0.622 176.843 177.584 -0.199 0.000 1.087 91 A CA -0.474 51.418 52.037 -0.242 0.000 0.750 91 A CB 1.001 19.608 19.000 -0.656 0.000 1.296 91 A HN 0.188 nan 8.150 nan 0.000 0.423 92 E N 2.086 122.221 120.200 -0.109 0.000 2.079 92 E HA 0.290 4.640 4.350 -0.000 0.000 0.252 92 E C -0.966 175.601 176.600 -0.054 0.000 0.992 92 E CA -0.206 56.153 56.400 -0.069 0.000 0.829 92 E CB 0.526 30.210 29.700 -0.026 0.000 1.158 92 E HN 0.531 nan 8.360 nan 0.000 0.435 93 L N 2.620 123.789 121.223 -0.090 0.000 2.584 93 L HA 0.068 4.408 4.340 -0.000 0.000 0.272 93 L C 0.642 177.537 176.870 0.042 0.000 1.195 93 L CA -0.017 54.801 54.840 -0.037 0.000 0.920 93 L CB 0.059 42.065 42.059 -0.090 0.000 1.173 93 L HN 0.487 nan 8.230 nan 0.000 0.489 94 A N 3.294 126.178 122.820 0.107 0.000 2.420 94 A HA 0.589 4.909 4.320 -0.000 0.000 0.291 94 A C 0.990 178.692 177.584 0.196 0.000 1.228 94 A CA -0.285 51.821 52.037 0.116 0.000 0.933 94 A CB 0.756 19.818 19.000 0.103 0.000 1.428 94 A HN 0.708 nan 8.150 nan 0.000 0.493 95 T N 0.219 114.850 114.554 0.129 0.000 2.953 95 T HA -0.046 4.304 4.350 -0.000 0.000 0.247 95 T C 2.157 176.977 174.700 0.200 0.000 1.029 95 T CA 1.628 63.789 62.100 0.102 0.000 1.144 95 T CB -0.425 68.454 68.868 0.017 0.000 0.870 95 T HN 0.884 nan 8.240 nan 0.000 0.446 96 S N 2.025 117.818 115.700 0.156 0.000 2.442 96 S HA -0.104 4.366 4.470 -0.000 0.000 0.236 96 S C 1.801 176.518 174.600 0.195 0.000 1.007 96 S CA 0.678 58.968 58.200 0.150 0.000 0.965 96 S CB -0.593 62.666 63.200 0.098 0.000 0.773 96 S HN 0.464 nan 8.310 nan 0.000 0.504 97 Q N -0.023 119.919 119.800 0.237 0.000 2.541 97 Q HA 0.163 4.503 4.340 -0.000 0.000 0.215 97 Q C -0.827 175.248 176.000 0.126 0.000 0.977 97 Q CA 0.346 56.257 55.803 0.180 0.000 0.934 97 Q CB -0.142 28.692 28.738 0.160 0.000 0.988 97 Q HN 0.581 nan 8.270 nan 0.000 0.521 98 F N 0.366 120.392 119.950 0.127 0.000 2.422 98 F HA 0.182 4.709 4.527 -0.000 0.000 0.333 98 F C 0.700 176.563 175.800 0.105 0.000 1.095 98 F CA -1.278 56.807 58.000 0.142 0.000 1.038 98 F CB 0.975 40.032 39.000 0.096 0.000 1.156 98 F HN -0.158 nan 8.300 nan 0.000 0.483 99 D N 1.269 121.811 120.400 0.236 0.000 2.377 99 D HA 0.029 4.669 4.640 -0.000 0.000 0.245 99 D C 0.391 176.788 176.300 0.162 0.000 1.196 99 D CA 0.058 54.147 54.000 0.150 0.000 0.962 99 D CB 1.165 42.023 40.800 0.096 0.000 1.127 99 D HN 0.590 nan 8.370 nan 0.000 0.471 100 D N -0.530 119.934 120.400 0.107 0.000 2.269 100 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 100 D C 1.159 177.509 176.300 0.084 0.000 0.963 100 D CA 0.943 54.996 54.000 0.088 0.000 0.864 100 D CB 0.177 41.015 40.800 0.064 0.000 0.936 100 D HN 0.274 nan 8.370 nan 0.000 0.505 101 T N -0.749 113.856 114.554 0.085 0.000 3.107 101 T HA 0.304 4.654 4.350 -0.000 0.000 0.249 101 T C 1.381 176.133 174.700 0.087 0.000 1.096 101 T CA 0.392 62.533 62.100 0.070 0.000 1.012 101 T CB 0.395 69.294 68.868 0.052 0.000 0.977 101 T HN 0.291 nan 8.240 nan 0.000 0.527 102 G N 2.113 111.005 108.800 0.155 0.000 2.248 102 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.252 102 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.252 102 G C -0.446 174.622 174.900 0.280 0.000 1.085 102 G CA -0.587 44.660 45.100 0.246 0.000 0.845 102 G HN 0.570 nan 8.290 nan 0.000 0.494 103 N N -0.702 118.128 118.700 0.217 0.000 2.240 103 N HA 0.818 5.558 4.740 -0.000 0.000 0.302 103 N C -0.412 175.121 175.510 0.038 0.000 1.106 103 N CA -0.898 52.217 53.050 0.108 0.000 0.778 103 N CB 1.608 40.091 38.487 -0.008 0.000 1.431 103 N HN 0.438 nan 8.380 nan 0.000 0.479 104 F N -1.271 118.506 119.950 -0.288 0.000 2.563 104 F HA 0.801 5.328 4.527 -0.000 0.000 0.316 104 F C -0.366 175.331 175.800 -0.171 0.000 1.076 104 F CA -1.017 56.735 58.000 -0.413 0.000 0.921 104 F CB 1.851 40.277 39.000 -0.957 0.000 1.209 104 F HN 0.291 nan 8.300 nan 0.000 0.462 105 S N 3.186 118.849 115.700 -0.061 0.000 2.557 105 S HA 0.801 5.271 4.470 -0.000 0.000 0.291 105 S C -1.282 173.367 174.600 0.082 0.000 1.116 105 S CA -0.584 57.536 58.200 -0.133 0.000 0.992 105 S CB 0.701 63.828 63.200 -0.122 0.000 1.028 105 S HN 0.772 nan 8.310 nan 0.000 0.484 106 F N 1.928 121.887 119.950 0.015 0.000 2.588 106 F HA 0.923 5.450 4.527 -0.000 0.000 0.310 106 F C 0.262 176.091 175.800 0.048 0.000 1.082 106 F CA -0.136 57.900 58.000 0.060 0.000 0.929 106 F CB 0.998 40.067 39.000 0.115 0.000 1.254 106 F HN 1.031 nan 8.300 nan 0.000 0.455 129 D N 4.234 124.598 120.400 -0.061 0.000 2.210 129 D HA 0.521 5.161 4.640 -0.000 0.000 0.249 129 D C -0.669 175.526 176.300 -0.174 0.000 1.062 129 D CA -0.231 53.722 54.000 -0.079 0.000 0.891 129 D CB 3.012 43.828 40.800 0.027 0.000 1.186 129 D HN 0.175 nan 8.370 nan 0.000 0.432 130 V N 2.137 121.805 119.914 -0.409 0.000 2.447 130 V HA 0.244 4.364 4.120 -0.000 0.000 0.292 130 V C -0.125 175.547 176.094 -0.702 0.000 1.021 130 V CA -0.532 61.436 62.300 -0.553 0.000 0.850 130 V CB 1.861 33.264 31.823 -0.701 0.000 1.005 130 V HN 0.532 nan 8.190 nan 0.000 0.426 131 T N 4.098 118.382 114.554 -0.450 0.000 2.823 131 T HA 0.665 5.015 4.350 -0.000 0.000 0.279 131 T C -0.385 174.048 174.700 -0.446 0.000 0.998 131 T CA -0.555 61.276 62.100 -0.450 0.000 0.994 131 T CB 1.997 70.689 68.868 -0.293 0.000 0.960 131 T HN 0.304 nan 8.240 nan 0.000 0.448 132 V N 3.511 123.044 119.914 -0.636 0.000 2.378 132 V HA 0.387 4.507 4.120 -0.000 0.000 0.288 132 V C 0.188 176.099 176.094 -0.304 0.000 1.016 132 V CA -1.003 61.005 62.300 -0.486 0.000 0.840 132 V CB 1.353 32.779 31.823 -0.663 0.000 0.994 132 V HN 0.875 nan 8.190 nan 0.000 0.431 133 N N 5.206 123.804 118.700 -0.171 0.000 2.414 133 N HA 0.503 5.243 4.740 -0.000 0.000 0.256 133 N C -1.173 174.275 175.510 -0.103 0.000 1.029 133 N CA -0.420 52.552 53.050 -0.130 0.000 0.948 133 N CB 0.841 39.252 38.487 -0.126 0.000 1.102 133 N HN 0.574 nan 8.380 nan 0.000 0.496 134 L N 3.190 124.366 121.223 -0.078 0.000 2.334 134 L HA 0.715 5.055 4.340 -0.000 0.000 0.276 134 L C -0.276 176.474 176.870 -0.200 0.000 1.014 134 L CA -0.767 54.020 54.840 -0.088 0.000 0.815 134 L CB 1.920 44.004 42.059 0.041 0.000 1.268 134 L HN 0.235 nan 8.230 nan 0.000 0.428 135 V N 2.345 122.105 119.914 -0.256 0.000 3.278 135 V HA 0.403 4.523 4.120 -0.000 0.000 0.288 135 V C -1.098 174.867 176.094 -0.216 0.000 1.514 135 V CA -0.701 61.428 62.300 -0.287 0.000 1.051 135 V CB 2.934 34.419 31.823 -0.565 0.000 1.163 135 V HN 0.739 nan 8.190 nan 0.000 0.458 136 R N 3.464 123.880 120.500 -0.139 0.000 2.490 136 R HA 0.340 4.680 4.340 -0.000 0.000 0.278 136 R C -1.871 174.466 176.300 0.061 0.000 1.069 136 R CA -1.327 54.716 56.100 -0.095 0.000 1.080 136 R CB 0.573 30.720 30.300 -0.256 0.000 1.030 136 R HN 0.508 nan 8.270 nan 0.000 0.491 137 P HA -0.218 nan 4.420 nan 0.000 0.221 137 P C 0.442 177.811 177.300 0.116 0.000 1.142 137 P CA 1.370 64.514 63.100 0.074 0.000 0.804 137 P CB 0.158 31.885 31.700 0.046 0.000 0.756 138 G N -3.075 105.839 108.800 0.189 0.000 4.547 138 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.301 138 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.301 138 G C 0.393 175.378 174.900 0.141 0.000 1.240 138 G CA -0.209 44.954 45.100 0.104 0.000 0.970 138 G HN 0.076 nan 8.290 nan 0.000 0.574 139 Y N 1.183 121.501 120.300 0.030 0.000 2.314 139 Y HA -0.044 4.506 4.550 -0.000 0.000 0.293 139 Y C 2.620 178.520 175.900 -0.001 0.000 1.129 139 Y CA 1.090 59.202 58.100 0.020 0.000 1.201 139 Y CB 0.045 38.515 38.460 0.016 0.000 0.999 139 Y HN 0.343 nan 8.280 nan 0.000 0.541 140 R N -0.332 120.191 120.500 0.039 0.000 2.185 140 R HA -0.168 4.172 4.340 -0.000 0.000 0.247 140 R C 1.750 177.988 176.300 -0.104 0.000 1.159 140 R CA 1.640 57.712 56.100 -0.047 0.000 0.988 140 R CB -0.465 29.833 30.300 -0.004 0.000 0.871 140 R HN 0.293 nan 8.270 nan 0.000 0.458 141 V N 0.589 120.447 119.914 -0.094 0.000 2.392 141 V HA -0.225 3.895 4.120 -0.000 0.000 0.249 141 V C 2.291 178.301 176.094 -0.140 0.000 1.059 141 V CA 2.016 64.256 62.300 -0.099 0.000 1.051 141 V CB -0.582 31.190 31.823 -0.085 0.000 0.658 141 V HN 0.566 nan 8.190 nan 0.000 0.455 142 A N -1.557 121.121 122.820 -0.236 0.000 2.195 142 A HA 0.090 4.410 4.320 -0.000 0.000 0.210 142 A C 2.062 179.470 177.584 -0.294 0.000 1.165 142 A CA 0.349 52.223 52.037 -0.272 0.000 0.806 142 A CB -0.017 18.777 19.000 -0.344 0.000 0.847 142 A HN 0.339 nan 8.150 nan 0.000 0.482 143 K N 0.402 120.618 120.400 -0.306 0.000 2.354 143 K HA 0.071 4.391 4.320 -0.000 0.000 0.194 143 K C 0.925 177.454 176.600 -0.119 0.000 1.045 143 K CA 0.136 56.293 56.287 -0.216 0.000 1.026 143 K CB 0.133 32.506 32.500 -0.213 0.000 0.866 143 K HN 0.773 nan 8.250 nan 0.000 0.530 144 R N 0.774 121.213 120.500 -0.103 0.000 2.738 144 R HA 0.132 4.472 4.340 -0.000 0.000 0.275 144 R C 0.017 176.282 176.300 -0.059 0.000 1.121 144 R CA -0.104 55.957 56.100 -0.066 0.000 1.207 144 R CB 0.332 30.599 30.300 -0.056 0.000 1.141 144 R HN -0.280 nan 8.270 nan 0.000 0.571 145 D N 0.039 120.413 120.400 -0.044 0.000 2.320 145 D HA 0.003 4.643 4.640 -0.000 0.000 0.228 145 D C -0.199 176.080 176.300 -0.035 0.000 0.978 145 D CA 1.102 55.079 54.000 -0.038 0.000 0.905 145 D CB -0.021 40.761 40.800 -0.030 0.000 1.051 145 D HN 0.396 nan 8.370 nan 0.000 0.471 146 K N 1.013 121.394 120.400 -0.031 0.000 2.416 146 K HA 0.428 4.747 4.320 -0.000 0.000 0.283 146 K C 0.390 176.971 176.600 -0.031 0.000 1.037 146 K CA 0.335 56.605 56.287 -0.028 0.000 0.995 146 K CB 0.793 33.279 32.500 -0.023 0.000 0.938 146 K HN 0.124 nan 8.250 nan 0.000 0.475 147 A N 1.949 124.752 122.820 -0.029 0.000 2.748 147 A HA -0.216 4.104 4.320 -0.000 0.000 0.297 147 A C 0.566 178.127 177.584 -0.039 0.000 1.508 147 A CA 0.900 52.919 52.037 -0.031 0.000 0.799 147 A CB -2.430 16.554 19.000 -0.027 0.000 1.011 147 A HN 0.831 nan 8.150 nan 0.000 0.500 148 S N -1.401 114.272 115.700 -0.045 0.000 2.576 148 S HA 0.661 5.131 4.470 -0.000 0.000 0.272 148 S C 0.089 174.656 174.600 -0.055 0.000 1.352 148 S CA 0.320 58.484 58.200 -0.059 0.000 1.021 148 S CB 1.296 64.455 63.200 -0.068 0.000 0.887 148 S HN 1.014 nan 8.310 nan 0.000 0.542 149 R N -0.014 120.446 120.500 -0.066 0.000 2.643 149 R HA 0.522 4.862 4.340 -0.000 0.000 0.269 149 R C -0.947 175.316 176.300 -0.062 0.000 1.037 149 R CA -0.266 55.801 56.100 -0.054 0.000 0.894 149 R CB 2.126 32.398 30.300 -0.047 0.000 1.238 149 R HN 0.801 nan 8.270 nan 0.000 0.459 150 S N 3.079 118.754 115.700 -0.042 0.000 2.548 150 S HA 0.356 4.826 4.470 -0.000 0.000 0.277 150 S C 0.221 174.816 174.600 -0.009 0.000 1.315 150 S CA -0.593 57.589 58.200 -0.029 0.000 1.050 150 S CB 0.233 63.427 63.200 -0.011 0.000 0.918 150 S HN 0.385 nan 8.310 nan 0.000 0.497 151 I N 6.285 126.865 120.570 0.017 0.000 2.668 151 I HA 0.164 4.334 4.170 -0.000 0.000 0.285 151 I C -1.859 174.302 176.117 0.073 0.000 1.168 151 I CA -2.100 59.236 61.300 0.061 0.000 1.424 151 I CB -0.430 37.667 38.000 0.161 0.000 1.377 151 I HN 0.459 nan 8.210 nan 0.000 0.560 152 P HA 0.083 nan 4.420 nan 0.000 0.269 152 P C 1.058 178.415 177.300 0.096 0.000 1.209 152 P CA -0.068 63.073 63.100 0.069 0.000 0.776 152 P CB 0.382 32.117 31.700 0.060 0.000 0.876 153 T N 0.295 114.892 114.554 0.071 0.000 2.737 153 T HA -0.237 4.113 4.350 -0.000 0.000 0.269 153 T C 1.223 175.966 174.700 0.071 0.000 1.040 153 T CA 1.438 63.578 62.100 0.066 0.000 1.142 153 T CB -0.572 68.324 68.868 0.048 0.000 0.861 153 T HN 0.288 nan 8.240 nan 0.000 0.456 154 K N 0.490 120.937 120.400 0.080 0.000 2.148 154 K HA 0.009 4.329 4.320 -0.000 0.000 0.204 154 K C 2.092 178.747 176.600 0.092 0.000 1.050 154 K CA 1.181 57.514 56.287 0.077 0.000 0.942 154 K CB -0.499 32.049 32.500 0.080 0.000 0.724 154 K HN 0.567 nan 8.250 nan 0.000 0.446 155 H N 0.148 119.239 119.070 0.035 0.000 2.553 155 H HA 0.202 4.758 4.556 -0.000 0.000 0.265 155 H C -0.201 175.149 175.328 0.036 0.000 0.964 155 H CA -0.091 55.979 56.048 0.036 0.000 1.156 155 H CB 0.431 30.218 29.762 0.041 0.000 1.411 155 H HN -0.141 nan 8.280 nan 0.000 0.558 156 R N 1.059 121.615 120.500 0.093 0.000 2.438 156 R HA 0.073 4.413 4.340 -0.000 0.000 0.287 156 R C -0.411 175.887 176.300 -0.003 0.000 1.077 156 R CA -0.616 55.520 56.100 0.061 0.000 1.034 156 R CB 0.701 31.045 30.300 0.073 0.000 0.993 156 R HN 0.190 nan 8.270 nan 0.000 0.459 157 L N 2.899 124.109 121.223 -0.022 0.000 2.467 157 L HA 0.069 4.409 4.340 -0.000 0.000 0.270 157 L C -0.288 176.588 176.870 0.010 0.000 1.205 157 L CA 0.426 55.246 54.840 -0.032 0.000 0.828 157 L CB 0.436 42.467 42.059 -0.046 0.000 1.101 157 L HN 0.541 nan 8.230 nan 0.000 0.479 158 N N 3.683 122.390 118.700 0.012 0.000 2.432 158 N HA 0.504 5.244 4.740 -0.000 0.000 0.292 158 N C -2.185 173.350 175.510 0.042 0.000 1.193 158 N CA -1.286 51.780 53.050 0.026 0.000 0.878 158 N CB 0.752 39.244 38.487 0.008 0.000 1.252 158 N HN 0.328 nan 8.380 nan 0.000 0.520 159 P HA -0.161 nan 4.420 nan 0.000 0.215 159 P C 0.681 177.907 177.300 -0.122 0.000 1.153 159 P CA 1.491 64.606 63.100 0.025 0.000 0.853 159 P CB 0.150 31.865 31.700 0.025 0.000 0.788 160 A N -0.058 122.708 122.820 -0.090 0.000 1.858 160 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 160 A C 1.918 179.456 177.584 -0.076 0.000 1.190 160 A CA 2.336 54.309 52.037 -0.108 0.000 0.617 160 A CB -1.681 17.281 19.000 -0.062 0.000 0.827 160 A HN 0.112 nan 8.150 nan 0.000 0.443 161 D N -0.309 120.075 120.400 -0.027 0.000 2.263 161 D HA 0.062 4.702 4.640 -0.000 0.000 0.208 161 D C 2.040 178.369 176.300 0.049 0.000 0.971 161 D CA 1.188 55.191 54.000 0.005 0.000 0.867 161 D CB -0.056 40.742 40.800 -0.004 0.000 0.929 161 D HN 0.478 nan 8.370 nan 0.000 0.492 162 A N -0.015 122.836 122.820 0.053 0.000 1.843 162 A HA -0.076 4.244 4.320 -0.000 0.000 0.213 162 A C 2.353 180.019 177.584 0.136 0.000 1.202 162 A CA 0.800 52.941 52.037 0.174 0.000 0.607 162 A CB -0.773 18.415 19.000 0.313 0.000 0.847 162 A HN 0.101 nan 8.150 nan 0.000 0.445 163 V N 0.447 120.256 119.914 -0.175 0.000 2.282 163 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 163 V C 3.062 179.100 176.094 -0.094 0.000 1.057 163 V CA 2.218 64.330 62.300 -0.314 0.000 1.032 163 V CB -1.562 29.954 31.823 -0.512 0.000 0.645 163 V HN 0.627 nan 8.190 nan 0.000 0.447 164 A N -0.107 122.683 122.820 -0.049 0.000 1.859 164 A HA -0.310 4.009 4.320 -0.000 0.000 0.217 164 A C 2.140 179.759 177.584 0.057 0.000 1.198 164 A CA 2.450 54.487 52.037 -0.001 0.000 0.629 164 A CB -0.902 18.109 19.000 0.018 0.000 0.830 164 A HN 0.559 nan 8.150 nan 0.000 0.446 165 F N 0.696 120.642 119.950 -0.008 0.000 2.095 165 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 165 F C 1.972 177.798 175.800 0.043 0.000 1.104 165 F CA 1.943 59.957 58.000 0.023 0.000 1.232 165 F CB -0.285 38.739 39.000 0.041 0.000 0.987 165 F HN 0.217 nan 8.300 nan 0.000 0.475 166 I N 0.242 120.841 120.570 0.047 0.000 2.163 166 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 166 I C 2.495 178.546 176.117 -0.110 0.000 1.081 166 I CA 1.865 63.138 61.300 -0.044 0.000 1.353 166 I CB -0.858 37.184 38.000 0.071 0.000 1.054 166 I HN 0.198 nan 8.210 nan 0.000 0.407 167 E N 0.647 120.799 120.200 -0.080 0.000 2.130 167 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 167 E C 1.841 178.382 176.600 -0.099 0.000 0.998 167 E CA 1.311 57.660 56.400 -0.085 0.000 0.806 167 E CB -0.017 29.632 29.700 -0.085 0.000 0.738 167 E HN 0.268 nan 8.360 nan 0.000 0.459 168 S N -0.236 115.390 115.700 -0.123 0.000 2.954 168 S HA -0.001 4.469 4.470 -0.000 0.000 0.234 168 S C -0.577 173.931 174.600 -0.154 0.000 0.978 168 S CA 0.399 58.520 58.200 -0.132 0.000 1.045 168 S CB -0.180 62.951 63.200 -0.114 0.000 0.807 168 S HN 0.152 nan 8.310 nan 0.000 0.508 169 T N 1.784 116.273 114.554 -0.109 0.000 3.318 169 T HA 0.248 4.598 4.350 -0.000 0.000 0.304 169 T C -1.373 173.479 174.700 0.255 0.000 1.051 169 T CA -0.512 61.618 62.100 0.050 0.000 1.546 169 T CB -0.140 68.674 68.868 -0.089 0.000 0.875 169 T HN 0.263 nan 8.240 nan 0.000 0.578 170 Y N 0.975 121.219 120.300 -0.092 0.000 3.178 170 Y HA -0.190 4.360 4.550 -0.000 0.000 0.200 170 Y C 0.408 176.264 175.900 -0.073 0.000 1.427 170 Y CA 0.705 58.762 58.100 -0.072 0.000 1.250 170 Y CB -2.248 36.176 38.460 -0.059 0.000 1.421 170 Y HN 0.936 nan 8.280 nan 0.000 0.506 171 D N -3.591 116.814 120.400 0.009 0.000 2.871 171 D HA 0.676 5.316 4.640 -0.000 0.000 0.330 171 D C -1.289 174.980 176.300 -0.052 0.000 1.364 171 D CA -0.764 53.222 54.000 -0.023 0.000 0.759 171 D CB 0.927 41.709 40.800 -0.029 0.000 1.325 171 D HN 0.003 nan 8.370 nan 0.000 0.452 172 V N -0.572 119.308 119.914 -0.057 0.000 3.074 172 V HA 0.633 4.753 4.120 -0.000 0.000 0.314 172 V C 0.228 176.283 176.094 -0.064 0.000 1.117 172 V CA -0.842 61.422 62.300 -0.060 0.000 1.014 172 V CB 1.396 33.188 31.823 -0.052 0.000 1.057 172 V HN 0.865 nan 8.190 nan 0.000 0.438 173 E N 0.901 121.060 120.200 -0.068 0.000 3.837 173 E HA 0.675 5.025 4.350 -0.000 0.000 0.280 173 E C -0.348 176.223 176.600 -0.049 0.000 1.282 173 E CA -0.661 55.695 56.400 -0.073 0.000 1.431 173 E CB 0.713 30.347 29.700 -0.109 0.000 1.509 173 E HN 0.417 nan 8.360 nan 0.000 0.728 174 V N 0.000 119.884 119.914 -0.050 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.285 62.300 -0.026 0.000 1.235 174 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556