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 1w7u_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGITH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.579 174.600 -0.036 0.000 1.055 2 S CA 0.000 58.163 58.200 -0.061 0.000 1.107 2 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 3 K N 0.398 120.778 120.400 -0.034 0.000 2.057 3 K HA 0.006 4.326 4.320 0.000 0.000 0.207 3 K C 2.016 178.607 176.600 -0.014 0.000 1.049 3 K CA 1.810 58.081 56.287 -0.028 0.000 0.931 3 K CB -1.156 31.323 32.500 -0.035 0.000 0.714 3 K HN 0.764 nan 8.250 nan 0.000 0.440 4 G N 1.028 109.830 108.800 0.003 0.000 2.432 4 G HA2 -0.296 3.664 3.960 0.000 0.000 0.219 4 G HA3 -0.296 3.664 3.960 0.000 0.000 0.219 4 G C 1.262 176.268 174.900 0.176 0.000 1.135 4 G CA 0.809 45.949 45.100 0.067 0.000 0.767 4 G HN 0.507 nan 8.290 nan 0.000 0.550 5 E N 0.590 120.857 120.200 0.112 0.000 2.130 5 E HA -0.217 4.133 4.350 0.000 0.000 0.196 5 E C 2.210 178.916 176.600 0.176 0.000 0.998 5 E CA 1.324 57.808 56.400 0.140 0.000 0.806 5 E CB -0.159 29.555 29.700 0.023 0.000 0.738 5 E HN 0.633 nan 8.360 nan 0.000 0.459 6 E N 0.130 120.374 120.200 0.075 0.000 2.204 6 E HA -0.174 4.176 4.350 0.000 0.000 0.195 6 E C 2.114 178.709 176.600 -0.010 0.000 0.990 6 E CA 0.773 57.190 56.400 0.028 0.000 0.821 6 E CB -0.083 29.606 29.700 -0.018 0.000 0.750 6 E HN 0.379 nan 8.360 nan 0.000 0.477 7 L N -0.400 120.783 121.223 -0.067 0.000 2.456 7 L HA -0.086 4.254 4.340 0.000 0.000 0.224 7 L C 1.095 177.738 176.870 -0.379 0.000 1.148 7 L CA 0.645 55.289 54.840 -0.326 0.000 0.825 7 L CB -0.044 41.634 42.059 -0.635 0.000 0.937 7 L HN 0.100 nan 8.230 nan 0.000 0.450 8 F N -1.481 118.503 119.950 0.056 0.000 2.654 8 F HA 0.061 4.588 4.527 0.000 0.000 0.303 8 F C 2.178 178.036 175.800 0.097 0.000 1.099 8 F CA 0.109 58.173 58.000 0.107 0.000 1.270 8 F CB -0.262 38.770 39.000 0.053 0.000 1.024 8 F HN -0.009 nan 8.300 nan 0.000 0.548 9 T N -2.701 111.954 114.554 0.168 0.000 3.035 9 T HA 0.226 4.576 4.350 0.000 0.000 0.268 9 T C 1.206 175.979 174.700 0.122 0.000 1.109 9 T CA 0.840 63.012 62.100 0.121 0.000 1.119 9 T CB -0.175 68.733 68.868 0.068 0.000 0.900 9 T HN 0.224 nan 8.240 nan 0.000 0.503 10 G N 0.392 109.270 108.800 0.131 0.000 3.251 10 G HA2 0.557 4.517 3.960 0.000 0.000 0.248 10 G HA3 0.557 4.517 3.960 0.000 0.000 0.248 10 G C -1.133 173.870 174.900 0.171 0.000 1.320 10 G CA -0.759 44.422 45.100 0.134 0.000 0.982 10 G HN 0.193 nan 8.290 nan 0.000 0.575 11 V N 0.377 120.371 119.914 0.133 0.000 2.508 11 V HA 0.349 4.469 4.120 0.000 0.000 0.281 11 V C -0.064 176.101 176.094 0.119 0.000 1.041 11 V CA -0.189 62.182 62.300 0.118 0.000 1.016 11 V CB 0.936 32.795 31.823 0.060 0.000 0.984 11 V HN 0.365 nan 8.190 nan 0.000 0.478 12 V N 7.969 127.981 119.914 0.164 0.000 2.448 12 V HA 0.389 4.509 4.120 0.000 0.000 0.295 12 V C -2.246 173.900 176.094 0.087 0.000 1.025 12 V CA -1.984 60.430 62.300 0.189 0.000 0.859 12 V CB 1.992 34.048 31.823 0.387 0.000 0.988 12 V HN 0.734 nan 8.190 nan 0.000 0.431 13 P HA 0.364 nan 4.420 nan 0.000 0.271 13 P C -0.797 176.494 177.300 -0.015 0.000 1.218 13 P CA 0.103 63.196 63.100 -0.011 0.000 0.780 13 P CB 0.763 32.462 31.700 -0.002 0.000 0.901 14 I N 2.395 122.924 120.570 -0.067 0.000 2.545 14 I HA 0.372 4.542 4.170 0.000 0.000 0.292 14 I C -0.492 175.581 176.117 -0.074 0.000 1.040 14 I CA -0.951 60.315 61.300 -0.058 0.000 1.068 14 I CB 2.005 39.945 38.000 -0.100 0.000 1.251 14 I HN 0.090 nan 8.210 nan 0.000 0.424 15 L N 6.508 127.704 121.223 -0.046 0.000 2.362 15 L HA 0.685 5.025 4.340 0.000 0.000 0.271 15 L C -0.876 175.994 176.870 -0.000 0.000 1.002 15 L CA -0.756 54.057 54.840 -0.044 0.000 0.818 15 L CB 2.270 44.312 42.059 -0.028 0.000 1.298 15 L HN 0.261 nan 8.230 nan 0.000 0.420 16 V N 3.502 123.424 119.914 0.013 0.000 2.588 16 V HA 0.571 4.691 4.120 0.000 0.000 0.304 16 V C -0.629 175.532 176.094 0.111 0.000 1.042 16 V CA -0.804 61.562 62.300 0.110 0.000 0.877 16 V CB 2.251 34.211 31.823 0.228 0.000 0.996 16 V HN 0.662 nan 8.190 nan 0.000 0.425 17 E N 4.510 124.789 120.200 0.131 0.000 2.256 17 E HA 0.519 4.869 4.350 0.000 0.000 0.268 17 E C -1.566 175.125 176.600 0.153 0.000 0.877 17 E CA -0.624 55.848 56.400 0.120 0.000 0.757 17 E CB 3.091 32.834 29.700 0.071 0.000 1.183 17 E HN 0.419 nan 8.360 nan 0.000 0.418 18 L N 2.657 123.984 121.223 0.174 0.000 2.385 18 L HA 0.528 4.868 4.340 0.000 0.000 0.273 18 L C -1.347 175.530 176.870 0.013 0.000 0.990 18 L CA -0.395 54.534 54.840 0.148 0.000 0.821 18 L CB 1.818 44.079 42.059 0.337 0.000 1.279 18 L HN 0.382 nan 8.230 nan 0.000 0.412 19 D N 3.695 124.044 120.400 -0.085 0.000 2.408 19 D HA 0.699 5.339 4.640 0.000 0.000 0.243 19 D C -0.088 175.992 176.300 -0.365 0.000 1.075 19 D CA 0.067 53.950 54.000 -0.196 0.000 0.832 19 D CB 2.359 43.092 40.800 -0.111 0.000 1.162 19 D HN 0.805 nan 8.370 nan 0.000 0.515 20 G N 0.677 109.035 108.800 -0.735 0.000 2.574 20 G HA2 0.516 4.476 3.960 0.000 0.000 0.299 20 G HA3 0.516 4.476 3.960 0.000 0.000 0.299 20 G C -1.473 172.959 174.900 -0.780 0.000 1.298 20 G CA -0.498 43.987 45.100 -1.025 0.000 0.952 20 G HN 0.279 nan 8.290 nan 0.000 0.477 21 D N 0.203 120.389 120.400 -0.356 0.000 2.470 21 D HA 0.339 4.979 4.640 0.000 0.000 0.233 21 D C -1.325 175.030 176.300 0.091 0.000 1.372 21 D CA -0.233 53.734 54.000 -0.054 0.000 0.994 21 D CB 1.710 42.479 40.800 -0.053 0.000 1.377 21 D HN 0.214 nan 8.370 nan 0.000 0.586 22 V N 5.114 125.165 119.914 0.228 0.000 2.378 22 V HA 0.423 4.543 4.120 0.000 0.000 0.288 22 V C 0.988 177.221 176.094 0.231 0.000 1.016 22 V CA -0.767 61.644 62.300 0.185 0.000 0.840 22 V CB 1.172 33.016 31.823 0.034 0.000 0.994 22 V HN 0.789 nan 8.190 nan 0.000 0.431 23 N N 3.988 122.840 118.700 0.254 0.000 2.721 23 N HA -0.262 4.478 4.740 0.000 0.000 0.249 23 N C 1.193 176.841 175.510 0.231 0.000 1.072 23 N CA 0.636 53.840 53.050 0.258 0.000 0.710 23 N CB -0.565 38.092 38.487 0.284 0.000 0.993 23 N HN 1.362 nan 8.380 nan 0.000 0.547 24 G N -0.795 108.097 108.800 0.153 0.000 2.205 24 G HA2 -0.318 3.642 3.960 0.000 0.000 0.261 24 G HA3 -0.318 3.642 3.960 0.000 0.000 0.261 24 G C -0.133 174.773 174.900 0.009 0.000 0.980 24 G CA 0.612 45.742 45.100 0.049 0.000 0.632 24 G HN 0.689 nan 8.290 nan 0.000 0.533 25 H N 1.803 120.909 119.070 0.061 0.000 3.015 25 H HA 0.475 5.032 4.556 0.000 0.000 0.268 25 H C 0.724 176.150 175.328 0.162 0.000 1.113 25 H CA 0.323 56.421 56.048 0.083 0.000 1.479 25 H CB 0.544 30.337 29.762 0.052 0.000 1.493 25 H HN 0.274 nan 8.280 nan 0.000 0.486 26 K N 4.052 124.566 120.400 0.190 0.000 2.174 26 K HA 0.385 4.705 4.320 0.000 0.000 0.275 26 K C -0.670 176.070 176.600 0.234 0.000 1.015 26 K CA -0.496 55.862 56.287 0.118 0.000 0.933 26 K CB 1.088 33.602 32.500 0.024 0.000 1.025 26 K HN 0.500 nan 8.250 nan 0.000 0.463 27 F N -2.364 117.583 119.950 -0.005 0.000 2.693 27 F HA 0.514 5.041 4.527 0.000 0.000 0.309 27 F C -1.172 174.632 175.800 0.007 0.000 1.129 27 F CA -0.971 57.025 58.000 -0.007 0.000 0.948 27 F CB 1.401 40.376 39.000 -0.041 0.000 1.315 27 F HN 0.220 nan 8.300 nan 0.000 0.447 28 S N 1.164 116.956 115.700 0.153 0.000 2.538 28 S HA 0.822 5.292 4.470 0.000 0.000 0.288 28 S C -1.358 173.388 174.600 0.244 0.000 1.108 28 S CA -0.751 57.506 58.200 0.095 0.000 0.971 28 S CB 2.045 65.281 63.200 0.060 0.000 1.041 28 S HN 0.639 nan 8.310 nan 0.000 0.483 29 V N 2.192 122.266 119.914 0.266 0.000 2.656 29 V HA 0.627 4.747 4.120 0.000 0.000 0.307 29 V C -0.354 175.877 176.094 0.228 0.000 1.051 29 V CA -0.614 61.882 62.300 0.326 0.000 0.893 29 V CB 2.151 34.268 31.823 0.490 0.000 0.999 29 V HN 0.870 nan 8.190 nan 0.000 0.426 30 S N 2.009 117.818 115.700 0.182 0.000 2.501 30 S HA 0.863 5.333 4.470 0.000 0.000 0.301 30 S C 0.161 174.787 174.600 0.043 0.000 1.096 30 S CA -0.482 57.777 58.200 0.098 0.000 1.063 30 S CB 1.869 65.101 63.200 0.054 0.000 1.042 30 S HN 1.135 nan 8.310 nan 0.000 0.494 31 G N 1.254 110.023 108.800 -0.052 0.000 2.563 31 G HA2 0.755 4.715 3.960 0.000 0.000 0.302 31 G HA3 0.755 4.715 3.960 0.000 0.000 0.302 31 G C -1.545 173.164 174.900 -0.318 0.000 1.301 31 G CA -0.862 44.019 45.100 -0.365 0.000 0.965 31 G HN 0.694 nan 8.290 nan 0.000 0.480 32 E N -0.385 119.564 120.200 -0.418 0.000 2.412 32 E HA 0.796 5.146 4.350 0.000 0.000 0.279 32 E C -0.079 176.334 176.600 -0.312 0.000 0.984 32 E CA -0.801 55.432 56.400 -0.279 0.000 0.788 32 E CB 2.124 31.715 29.700 -0.182 0.000 1.277 32 E HN 1.346 nan 8.360 nan 0.000 0.455 33 G N 0.851 109.511 108.800 -0.234 0.000 2.513 33 G HA2 0.354 4.314 3.960 0.000 0.000 0.182 33 G HA3 0.354 4.314 3.960 0.000 0.000 0.182 33 G C -1.677 173.107 174.900 -0.194 0.000 1.190 33 G CA -0.093 44.873 45.100 -0.224 0.000 0.987 33 G HN 0.898 nan 8.290 nan 0.000 0.479 34 E N -1.313 118.748 120.200 -0.231 0.000 2.401 34 E HA 0.595 4.946 4.350 0.000 0.000 0.280 34 E C -0.547 175.819 176.600 -0.390 0.000 1.039 34 E CA -0.750 55.505 56.400 -0.242 0.000 0.814 34 E CB 1.598 31.212 29.700 -0.142 0.000 1.275 34 E HN 1.391 nan 8.360 nan 0.000 0.448 35 G N 0.284 108.762 108.800 -0.537 0.000 2.563 35 G HA2 0.505 4.465 3.960 0.000 0.000 0.302 35 G HA3 0.505 4.465 3.960 0.000 0.000 0.302 35 G C -1.533 173.294 174.900 -0.122 0.000 1.301 35 G CA -0.468 44.173 45.100 -0.765 0.000 0.965 35 G HN 0.419 nan 8.290 nan 0.000 0.480 36 D N 0.917 121.368 120.400 0.085 0.000 2.405 36 D HA 0.427 5.067 4.640 0.000 0.000 0.264 36 D C 1.159 177.660 176.300 0.335 0.000 1.240 36 D CA -0.112 54.050 54.000 0.268 0.000 0.893 36 D CB 1.183 42.137 40.800 0.257 0.000 1.198 36 D HN 0.384 nan 8.370 nan 0.000 0.514 37 A N 1.572 124.653 122.820 0.435 0.000 2.070 37 A HA -0.105 4.215 4.320 0.000 0.000 0.220 37 A C 1.993 179.659 177.584 0.136 0.000 1.159 37 A CA 1.354 53.584 52.037 0.321 0.000 0.656 37 A CB -0.243 18.924 19.000 0.277 0.000 0.800 37 A HN 0.472 nan 8.150 nan 0.000 0.453 38 T N -1.108 113.473 114.554 0.044 0.000 2.803 38 T HA -0.171 4.179 4.350 0.000 0.000 0.269 38 T C 1.036 175.425 174.700 -0.517 0.000 1.052 38 T CA 1.855 63.789 62.100 -0.277 0.000 1.136 38 T CB -0.406 68.197 68.868 -0.442 0.000 0.864 38 T HN 0.716 nan 8.240 nan 0.000 0.467 39 Y N -0.257 120.133 120.300 0.151 0.000 2.467 39 Y HA 0.448 4.999 4.550 0.000 0.000 0.250 39 Y C 1.677 177.712 175.900 0.226 0.000 1.155 39 Y CA -0.487 57.719 58.100 0.176 0.000 1.249 39 Y CB 0.141 38.717 38.460 0.192 0.000 1.146 39 Y HN 0.214 nan 8.280 nan 0.000 0.524 40 G N 1.566 110.514 108.800 0.247 0.000 2.249 40 G HA2 -0.340 3.620 3.960 0.000 0.000 0.273 40 G HA3 -0.340 3.620 3.960 0.000 0.000 0.273 40 G C 0.019 175.041 174.900 0.204 0.000 1.036 40 G CA 0.469 45.703 45.100 0.224 0.000 0.824 40 G HN 0.374 nan 8.290 nan 0.000 0.504 41 K N -0.456 120.020 120.400 0.127 0.000 2.324 41 K HA 0.799 5.119 4.320 0.000 0.000 0.253 41 K C -0.377 176.118 176.600 -0.174 0.000 0.932 41 K CA -1.017 55.180 56.287 -0.150 0.000 0.799 41 K CB 1.054 33.448 32.500 -0.177 0.000 1.154 41 K HN 0.134 nan 8.250 nan 0.000 0.425 42 L N 2.693 123.756 121.223 -0.268 0.000 2.401 42 L HA 0.504 4.844 4.340 0.000 0.000 0.266 42 L C -0.831 175.886 176.870 -0.255 0.000 0.991 42 L CA -0.804 53.872 54.840 -0.273 0.000 0.818 42 L CB 2.500 44.445 42.059 -0.189 0.000 1.321 42 L HN 0.822 nan 8.230 nan 0.000 0.413 43 T N 1.287 115.695 114.554 -0.243 0.000 2.881 43 T HA 0.773 5.123 4.350 0.000 0.000 0.291 43 T C -0.801 173.764 174.700 -0.225 0.000 0.990 43 T CA -0.629 61.348 62.100 -0.204 0.000 0.976 43 T CB 1.244 70.002 68.868 -0.183 0.000 0.970 43 T HN 0.332 nan 8.240 nan 0.000 0.438 44 L N 1.968 123.056 121.223 -0.226 0.000 2.409 44 L HA 0.687 5.027 4.340 0.000 0.000 0.262 44 L C -0.562 176.036 176.870 -0.452 0.000 0.992 44 L CA -1.022 53.578 54.840 -0.400 0.000 0.817 44 L CB 2.843 44.620 42.059 -0.471 0.000 1.350 44 L HN 0.654 nan 8.230 nan 0.000 0.411 45 K N 1.800 121.835 120.400 -0.608 0.000 2.345 45 K HA 0.676 4.996 4.320 0.000 0.000 0.255 45 K C -1.829 174.333 176.600 -0.728 0.000 0.934 45 K CA -0.416 55.584 56.287 -0.478 0.000 0.801 45 K CB 1.410 33.744 32.500 -0.277 0.000 1.137 45 K HN 0.304 nan 8.250 nan 0.000 0.424 46 F N 4.246 124.059 119.950 -0.229 0.000 2.520 46 F HA 0.533 5.060 4.527 0.000 0.000 0.322 46 F C -0.124 175.609 175.800 -0.112 0.000 1.103 46 F CA -0.792 57.066 58.000 -0.236 0.000 0.926 46 F CB 1.529 40.298 39.000 -0.385 0.000 1.154 46 F HN 0.225 nan 8.300 nan 0.000 0.453 47 I N 2.276 122.980 120.570 0.222 0.000 2.498 47 I HA 0.254 4.424 4.170 0.000 0.000 0.290 47 I C -0.917 175.448 176.117 0.414 0.000 1.032 47 I CA -0.772 60.698 61.300 0.284 0.000 1.073 47 I CB 1.912 39.988 38.000 0.127 0.000 1.251 47 I HN 0.589 nan 8.210 nan 0.000 0.426 48 C N 5.294 124.906 119.300 0.520 0.000 2.442 48 C HA 0.204 4.664 4.460 0.000 0.000 0.362 48 C C 1.812 176.942 174.990 0.234 0.000 1.242 48 C CA -0.094 59.143 59.018 0.365 0.000 1.741 48 C CB -0.767 27.138 27.740 0.275 0.000 2.378 48 C HN 0.969 nan 8.230 nan 0.000 0.549 49 T N 0.778 115.446 114.554 0.191 0.000 3.113 49 T HA -0.057 4.293 4.350 0.000 0.000 0.256 49 T C 1.191 175.957 174.700 0.110 0.000 1.131 49 T CA 1.210 63.388 62.100 0.130 0.000 1.074 49 T CB -0.377 68.553 68.868 0.103 0.000 0.944 49 T HN 0.830 nan 8.240 nan 0.000 0.516 50 T N -1.940 112.690 114.554 0.128 0.000 3.086 50 T HA 0.609 4.959 4.350 0.000 0.000 0.250 50 T C 1.251 176.005 174.700 0.091 0.000 1.074 50 T CA 0.071 62.234 62.100 0.106 0.000 0.988 50 T CB 0.102 69.046 68.868 0.127 0.000 0.988 50 T HN 0.851 nan 8.240 nan 0.000 0.530 51 G N 1.530 110.386 108.800 0.092 0.000 2.317 51 G HA2 -0.019 3.941 3.960 0.000 0.000 0.196 51 G HA3 -0.019 3.941 3.960 0.000 0.000 0.196 51 G C -1.464 173.473 174.900 0.061 0.000 1.255 51 G CA -1.029 44.114 45.100 0.071 0.000 1.243 51 G HN 0.317 nan 8.290 nan 0.000 0.535 52 K N 0.520 120.934 120.400 0.024 0.000 2.368 52 K HA 0.393 4.713 4.320 0.000 0.000 0.282 52 K C 0.103 176.639 176.600 -0.107 0.000 1.035 52 K CA -0.549 55.723 56.287 -0.025 0.000 0.973 52 K CB 1.606 34.080 32.500 -0.042 0.000 0.957 52 K HN 0.485 nan 8.250 nan 0.000 0.474 53 L N 6.668 127.758 121.223 -0.222 0.000 2.462 53 L HA 0.047 4.387 4.340 0.000 0.000 0.272 53 L C -1.364 175.250 176.870 -0.426 0.000 1.166 53 L CA -0.749 53.790 54.840 -0.501 0.000 0.880 53 L CB 0.547 42.072 42.059 -0.890 0.000 1.142 53 L HN 0.484 nan 8.230 nan 0.000 0.473 54 P HA 0.003 nan 4.420 nan 0.000 0.245 54 P C -0.314 176.713 177.300 -0.454 0.000 1.212 54 P CA 0.473 63.347 63.100 -0.376 0.000 0.774 54 P CB 0.072 31.541 31.700 -0.385 0.000 0.999 55 V N -4.994 114.607 119.914 -0.521 0.000 3.074 55 V HA 0.709 4.829 4.120 0.000 0.000 0.314 55 V C -3.152 172.802 176.094 -0.233 0.000 1.117 55 V CA -3.409 58.618 62.300 -0.454 0.000 1.014 55 V CB 1.348 32.874 31.823 -0.495 0.000 1.057 55 V HN -0.340 nan 8.190 nan 0.000 0.438 56 P HA 0.202 nan 4.420 nan 0.000 0.271 56 P C -0.166 177.135 177.300 0.002 0.000 1.216 56 P CA 0.197 63.312 63.100 0.026 0.000 0.771 56 P CB 0.398 32.127 31.700 0.049 0.000 0.864 57 W N 4.404 125.772 121.300 0.113 0.000 2.321 57 W HA -0.148 4.512 4.660 0.000 0.000 0.306 57 W C -0.650 175.959 176.519 0.151 0.000 1.217 57 W CA 1.465 58.904 57.345 0.157 0.000 1.257 57 W CB -2.389 27.236 29.460 0.274 0.000 1.145 57 W HN 0.547 nan 8.180 nan 0.000 0.509 58 P HA -0.189 nan 4.420 nan 0.000 0.219 58 P C 1.576 179.143 177.300 0.444 0.000 1.146 58 P CA 2.693 66.049 63.100 0.426 0.000 0.808 58 P CB -0.555 31.393 31.700 0.413 0.000 0.779 59 T N -3.712 110.958 114.554 0.193 0.000 3.072 59 T HA -0.017 4.333 4.350 0.000 0.000 0.266 59 T C 1.439 176.371 174.700 0.386 0.000 1.127 59 T CA 0.802 63.069 62.100 0.278 0.000 1.107 59 T CB -0.948 67.991 68.868 0.118 0.000 0.910 59 T HN 0.085 nan 8.240 nan 0.000 0.513 60 L N 0.279 121.590 121.223 0.146 0.000 2.640 60 L HA 0.267 4.607 4.340 0.000 0.000 0.230 60 L C 2.396 179.080 176.870 -0.310 0.000 1.123 60 L CA -0.165 54.541 54.840 -0.223 0.000 0.900 60 L CB -0.034 41.664 42.059 -0.601 0.000 1.146 60 L HN 0.109 nan 8.230 nan 0.000 0.484 61 V N 0.624 120.568 119.914 0.050 0.000 2.255 61 V HA -0.329 3.791 4.120 0.000 0.000 0.247 61 V C 2.782 178.910 176.094 0.057 0.000 1.051 61 V CA 2.792 65.107 62.300 0.025 0.000 1.018 61 V CB -0.891 30.821 31.823 -0.184 0.000 0.641 61 V HN 0.680 nan 8.190 nan 0.000 0.445 62 T N -3.362 111.302 114.554 0.183 0.000 2.867 62 T HA -0.193 4.157 4.350 0.000 0.000 0.268 62 T C 1.741 176.564 174.700 0.204 0.000 1.057 62 T CA 1.911 64.157 62.100 0.244 0.000 1.136 62 T CB -0.608 68.527 68.868 0.445 0.000 0.874 62 T HN 0.459 nan 8.240 nan 0.000 0.466 63 T N 1.395 115.999 114.554 0.082 0.000 2.812 63 T HA 0.191 4.541 4.350 0.000 0.000 0.264 63 T C 0.526 175.275 174.700 0.083 0.000 1.042 63 T CA 0.456 62.565 62.100 0.016 0.000 1.140 63 T CB -0.394 68.372 68.868 -0.170 0.000 0.870 63 T HN 0.271 nan 8.240 nan 0.000 0.445 69 Q N 0.442 120.194 119.800 -0.080 0.000 2.500 69 Q HA -0.068 4.272 4.340 0.000 0.000 0.213 69 Q C 2.089 177.745 176.000 -0.573 0.000 0.974 69 Q CA 1.657 57.158 55.803 -0.505 0.000 0.918 69 Q CB -0.016 28.049 28.738 -1.121 0.000 0.980 69 Q HN 1.130 nan 8.270 nan 0.000 0.505 70 C N -1.395 117.743 119.300 -0.271 0.000 2.422 70 C HA -0.022 4.438 4.460 0.000 0.000 0.286 70 C C 1.639 176.207 174.990 -0.703 0.000 1.412 70 C CA -0.257 58.514 59.018 -0.411 0.000 1.786 70 C CB -1.361 26.137 27.740 -0.403 0.000 1.835 70 C HN 0.260 nan 8.230 nan 0.000 0.533 71 F N 2.203 122.073 119.950 -0.133 0.000 2.773 71 F HA 0.200 4.727 4.527 0.000 0.000 0.304 71 F C 1.563 177.350 175.800 -0.021 0.000 1.129 71 F CA -0.006 57.970 58.000 -0.041 0.000 1.378 71 F CB -0.586 38.440 39.000 0.044 0.000 1.095 71 F HN 0.046 nan 8.300 nan 0.000 0.565 72 S N 0.791 116.531 115.700 0.067 0.000 2.572 72 S HA 0.105 4.575 4.470 0.000 0.000 0.279 72 S C 0.500 175.176 174.600 0.127 0.000 1.341 72 S CA -0.581 57.666 58.200 0.079 0.000 1.043 72 S CB 0.587 63.823 63.200 0.059 0.000 0.887 72 S HN 0.268 nan 8.310 nan 0.000 0.516 73 R N 1.914 122.453 120.500 0.066 0.000 2.216 73 R HA 0.191 4.531 4.340 0.000 0.000 0.332 73 R C -1.581 174.696 176.300 -0.039 0.000 1.056 73 R CA -0.178 55.953 56.100 0.052 0.000 0.901 73 R CB 0.126 30.447 30.300 0.035 0.000 1.039 73 R HN 0.562 nan 8.270 nan 0.000 0.456 74 Y N 6.444 126.714 120.300 -0.051 0.000 2.367 74 Y HA 0.303 4.853 4.550 0.000 0.000 0.342 74 Y C -1.735 174.100 175.900 -0.108 0.000 0.979 74 Y CA -2.424 55.620 58.100 -0.093 0.000 1.161 74 Y CB 1.245 39.652 38.460 -0.089 0.000 1.155 74 Y HN 0.606 nan 8.280 nan 0.000 0.503 75 P HA -0.012 nan 4.420 nan 0.000 0.270 75 P C 0.338 177.612 177.300 -0.044 0.000 1.223 75 P CA 0.025 63.096 63.100 -0.048 0.000 0.785 75 P CB 0.975 32.639 31.700 -0.060 0.000 0.923 76 D N 0.343 120.765 120.400 0.037 0.000 2.149 76 D HA -0.220 4.421 4.640 0.000 0.000 0.194 76 D C 1.568 177.894 176.300 0.043 0.000 1.001 76 D CA 1.608 55.635 54.000 0.045 0.000 0.849 76 D CB -0.574 40.266 40.800 0.066 0.000 0.939 76 D HN 0.632 nan 8.370 nan 0.000 0.449 77 H N -0.910 118.161 119.070 0.002 0.000 2.555 77 H HA 0.118 4.674 4.556 0.000 0.000 0.269 77 H C 1.265 176.600 175.328 0.013 0.000 0.988 77 H CA 0.402 56.447 56.048 -0.004 0.000 1.178 77 H CB -0.294 29.455 29.762 -0.022 0.000 1.373 77 H HN 0.206 nan 8.280 nan 0.000 0.588 78 M N 0.324 119.726 119.600 -0.331 0.000 2.412 78 M HA 0.159 4.639 4.480 0.000 0.000 0.315 78 M C 1.346 177.688 176.300 0.070 0.000 1.092 78 M CA -0.084 55.141 55.300 -0.125 0.000 0.974 78 M CB 0.684 33.107 32.600 -0.294 0.000 1.437 78 M HN 0.015 nan 8.290 nan 0.000 0.524 79 K N 0.740 121.133 120.400 -0.012 0.000 2.283 79 K HA -0.034 4.286 4.320 0.000 0.000 0.202 79 K C 1.581 178.080 176.600 -0.168 0.000 1.048 79 K CA 0.914 57.158 56.287 -0.071 0.000 0.948 79 K CB 0.103 32.572 32.500 -0.051 0.000 0.742 79 K HN 0.349 nan 8.250 nan 0.000 0.458 80 R N -0.240 120.145 120.500 -0.192 0.000 2.328 80 R HA -0.076 4.264 4.340 0.000 0.000 0.207 80 R C 0.594 176.569 176.300 -0.543 0.000 1.056 80 R CA 0.828 56.714 56.100 -0.357 0.000 1.016 80 R CB -0.088 29.974 30.300 -0.397 0.000 0.872 80 R HN 0.341 nan 8.270 nan 0.000 0.471 81 H N -1.291 117.652 119.070 -0.212 0.000 2.592 81 H HA 0.103 4.659 4.556 0.000 0.000 0.279 81 H C -0.475 174.631 175.328 -0.369 0.000 1.089 81 H CA -0.307 55.609 56.048 -0.219 0.000 1.150 81 H CB 0.393 29.987 29.762 -0.280 0.000 1.575 81 H HN -0.053 nan 8.280 nan 0.000 0.547 82 D N 0.547 120.608 120.400 -0.566 0.000 2.494 82 D HA -0.052 4.588 4.640 0.000 0.000 0.217 82 D C 0.909 176.992 176.300 -0.362 0.000 1.153 82 D CA -0.435 53.050 54.000 -0.858 0.000 0.954 82 D CB -0.386 39.752 40.800 -1.104 0.000 1.034 82 D HN 0.212 nan 8.370 nan 0.000 0.518 83 F N 3.243 122.933 119.950 -0.433 0.000 2.095 83 F HA -0.199 4.328 4.527 0.000 0.000 0.298 83 F C 1.198 176.779 175.800 -0.366 0.000 1.104 83 F CA 1.524 59.266 58.000 -0.431 0.000 1.232 83 F CB -0.230 38.401 39.000 -0.615 0.000 0.987 83 F HN 0.216 nan 8.300 nan 0.000 0.475 84 F N 1.109 121.004 119.950 -0.092 0.000 2.069 84 F HA -0.183 4.344 4.527 0.000 0.000 0.298 84 F C 2.404 178.109 175.800 -0.158 0.000 1.113 84 F CA 1.945 59.864 58.000 -0.136 0.000 1.214 84 F CB -1.115 37.875 39.000 -0.016 0.000 0.978 84 F HN -0.124 nan 8.300 nan 0.000 0.474 85 K N 0.139 120.495 120.400 -0.074 0.000 2.155 85 K HA -0.093 4.227 4.320 0.000 0.000 0.203 85 K C 2.256 178.834 176.600 -0.038 0.000 1.052 85 K CA 1.377 57.595 56.287 -0.115 0.000 0.948 85 K CB -0.418 31.925 32.500 -0.262 0.000 0.728 85 K HN 0.328 nan 8.250 nan 0.000 0.448 86 S N 1.022 116.618 115.700 -0.172 0.000 2.423 86 S HA -0.075 4.395 4.470 0.000 0.000 0.231 86 S C 2.136 176.628 174.600 -0.180 0.000 1.014 86 S CA 0.896 58.992 58.200 -0.173 0.000 0.965 86 S CB -0.131 62.936 63.200 -0.222 0.000 0.785 86 S HN 0.265 nan 8.310 nan 0.000 0.495 87 A N 1.140 123.797 122.820 -0.273 0.000 2.167 87 A HA 0.347 4.667 4.320 0.000 0.000 0.214 87 A C 1.078 178.675 177.584 0.021 0.000 1.151 87 A CA 0.351 52.281 52.037 -0.179 0.000 0.735 87 A CB -0.391 18.445 19.000 -0.274 0.000 0.802 87 A HN 0.504 nan 8.150 nan 0.000 0.467 88 M N -0.214 119.446 119.600 0.101 0.000 2.291 88 M HA 0.229 4.709 4.480 0.000 0.000 0.324 88 M C -1.674 174.678 176.300 0.087 0.000 1.148 88 M CA -2.431 52.991 55.300 0.204 0.000 1.104 88 M CB 0.173 33.044 32.600 0.452 0.000 1.483 88 M HN -0.044 nan 8.290 nan 0.000 0.467 89 P HA 0.016 nan 4.420 nan 0.000 0.240 89 P C 0.364 177.763 177.300 0.166 0.000 1.190 89 P CA 0.898 64.081 63.100 0.138 0.000 0.781 89 P CB 0.225 31.875 31.700 -0.084 0.000 0.931 90 E N 0.314 120.566 120.200 0.087 0.000 2.204 90 E HA 0.161 4.511 4.350 0.000 0.000 0.194 90 E C 1.352 177.991 176.600 0.066 0.000 0.989 90 E CA 1.037 57.478 56.400 0.068 0.000 0.824 90 E CB -0.595 29.131 29.700 0.045 0.000 0.756 90 E HN 0.316 nan 8.360 nan 0.000 0.477 91 G N -0.289 108.554 108.800 0.072 0.000 2.610 91 G HA2 -0.094 3.866 3.960 0.000 0.000 0.304 91 G HA3 -0.094 3.866 3.960 0.000 0.000 0.304 91 G C -1.166 173.789 174.900 0.092 0.000 1.309 91 G CA -0.540 44.562 45.100 0.003 0.000 0.906 91 G HN 0.281 nan 8.290 nan 0.000 0.521 92 Y N -3.208 117.164 120.300 0.120 0.000 2.597 92 Y HA 0.756 5.306 4.550 0.000 0.000 0.340 92 Y C -0.253 175.751 175.900 0.172 0.000 1.097 92 Y CA -1.603 56.600 58.100 0.171 0.000 1.037 92 Y CB 1.145 39.775 38.460 0.283 0.000 1.305 92 Y HN 0.749 nan 8.280 nan 0.000 0.463 93 V N 2.853 123.003 119.914 0.393 0.000 2.439 93 V HA 0.379 4.499 4.120 0.000 0.000 0.282 93 V C -0.501 175.820 176.094 0.378 0.000 1.039 93 V CA -0.474 61.999 62.300 0.289 0.000 0.913 93 V CB 1.258 33.195 31.823 0.191 0.000 0.983 93 V HN 0.845 nan 8.190 nan 0.000 0.460 94 Q N 3.841 123.850 119.800 0.347 0.000 2.333 94 Q HA 0.508 4.848 4.340 0.000 0.000 0.268 94 Q C -0.961 175.164 176.000 0.208 0.000 1.007 94 Q CA -0.494 55.503 55.803 0.323 0.000 0.810 94 Q CB 1.618 30.607 28.738 0.418 0.000 1.264 94 Q HN 0.803 nan 8.270 nan 0.000 0.452 95 E N 3.386 123.685 120.200 0.165 0.000 2.222 95 E HA 0.542 4.892 4.350 0.000 0.000 0.267 95 E C -1.058 175.607 176.600 0.108 0.000 0.884 95 E CA -0.801 55.669 56.400 0.118 0.000 0.764 95 E CB 2.075 31.832 29.700 0.095 0.000 1.169 95 E HN 0.415 nan 8.360 nan 0.000 0.413 96 R N 1.152 121.699 120.500 0.079 0.000 2.725 96 R HA 0.492 4.832 4.340 0.000 0.000 0.277 96 R C -1.063 175.224 176.300 -0.022 0.000 0.987 96 R CA -0.788 55.340 56.100 0.047 0.000 0.901 96 R CB 2.483 32.810 30.300 0.046 0.000 1.207 96 R HN 0.413 nan 8.270 nan 0.000 0.463 97 T N 2.832 117.344 114.554 -0.070 0.000 2.797 97 T HA 0.517 4.867 4.350 0.000 0.000 0.279 97 T C 0.007 174.475 174.700 -0.387 0.000 0.991 97 T CA -0.475 61.458 62.100 -0.278 0.000 0.979 97 T CB 1.030 69.651 68.868 -0.412 0.000 0.943 97 T HN 0.317 nan 8.240 nan 0.000 0.444 98 I N 3.483 123.745 120.570 -0.513 0.000 2.382 98 I HA 0.380 4.550 4.170 0.000 0.000 0.285 98 I C -0.959 174.758 176.117 -0.666 0.000 1.007 98 I CA -0.715 60.193 61.300 -0.653 0.000 1.142 98 I CB 0.952 38.514 38.000 -0.731 0.000 1.289 98 I HN 0.535 nan 8.210 nan 0.000 0.453 99 F N 6.156 125.897 119.950 -0.349 0.000 2.371 99 F HA 0.393 4.920 4.527 0.000 0.000 0.363 99 F C -0.053 175.534 175.800 -0.356 0.000 1.122 99 F CA -0.448 57.406 58.000 -0.245 0.000 1.129 99 F CB 0.459 39.394 39.000 -0.108 0.000 1.173 99 F HN 0.221 nan 8.300 nan 0.000 0.489 100 F N 3.110 123.057 119.950 -0.005 0.000 2.444 100 F HA 0.203 4.730 4.527 0.000 0.000 0.360 100 F C 0.781 176.587 175.800 0.011 0.000 1.106 100 F CA -0.745 57.256 58.000 0.002 0.000 1.170 100 F CB 0.592 39.584 39.000 -0.014 0.000 1.113 100 F HN 0.348 nan 8.300 nan 0.000 0.521 101 K N 4.080 124.568 120.400 0.147 0.000 2.484 101 K HA -0.069 4.251 4.320 0.000 0.000 0.280 101 K C 0.123 176.771 176.600 0.080 0.000 1.013 101 K CA 0.355 56.692 56.287 0.082 0.000 1.029 101 K CB 0.175 32.710 32.500 0.057 0.000 0.902 101 K HN 0.735 nan 8.250 nan 0.000 0.481 102 D N 1.676 122.098 120.400 0.037 0.000 3.041 102 D HA -0.201 4.439 4.640 0.000 0.000 0.220 102 D C -0.424 175.881 176.300 0.009 0.000 1.157 102 D CA 1.341 55.351 54.000 0.018 0.000 0.876 102 D CB -0.600 40.213 40.800 0.022 0.000 1.107 102 D HN 0.723 nan 8.370 nan 0.000 0.422 103 D N -2.002 118.396 120.400 -0.003 0.000 3.103 103 D HA 0.527 5.167 4.640 0.000 0.000 0.337 103 D C 0.585 176.723 176.300 -0.270 0.000 1.356 103 D CA 0.274 54.225 54.000 -0.083 0.000 0.951 103 D CB 0.636 41.442 40.800 0.010 0.000 1.438 103 D HN 0.007 nan 8.370 nan 0.000 0.562 104 G N -0.769 107.539 108.800 -0.821 0.000 2.508 104 G HA2 0.510 4.470 3.960 0.000 0.000 0.278 104 G HA3 0.510 4.470 3.960 0.000 0.000 0.278 104 G C -0.521 173.847 174.900 -0.887 0.000 1.389 104 G CA -0.250 44.070 45.100 -1.300 0.000 1.050 104 G HN 0.656 nan 8.290 nan 0.000 0.522 105 N N -2.937 115.390 118.700 -0.622 0.000 2.284 105 N HA 0.460 5.200 4.740 0.000 0.000 0.289 105 N C -1.843 173.801 175.510 0.222 0.000 1.179 105 N CA -0.832 52.129 53.050 -0.148 0.000 0.774 105 N CB 1.575 39.868 38.487 -0.324 0.000 1.548 105 N HN 0.317 nan 8.380 nan 0.000 0.473 106 Y N 0.164 120.567 120.300 0.171 0.000 2.361 106 Y HA 0.501 5.051 4.550 0.000 0.000 0.332 106 Y C 0.039 175.895 175.900 -0.074 0.000 1.101 106 Y CA -0.986 57.187 58.100 0.121 0.000 1.137 106 Y CB 1.507 40.060 38.460 0.156 0.000 1.207 106 Y HN 0.424 nan 8.280 nan 0.000 0.463 107 K N 1.834 122.303 120.400 0.115 0.000 2.376 107 K HA 0.576 4.896 4.320 0.000 0.000 0.257 107 K C -0.692 175.923 176.600 0.026 0.000 0.939 107 K CA -0.702 55.595 56.287 0.017 0.000 0.809 107 K CB 1.787 34.282 32.500 -0.010 0.000 1.121 107 K HN 0.749 nan 8.250 nan 0.000 0.425 108 T N -0.164 114.404 114.554 0.024 0.000 2.893 108 T HA 0.540 4.890 4.350 0.000 0.000 0.291 108 T C -0.674 174.054 174.700 0.047 0.000 1.028 108 T CA -1.040 61.076 62.100 0.027 0.000 0.995 108 T CB 1.995 70.885 68.868 0.036 0.000 1.051 108 T HN 0.558 nan 8.240 nan 0.000 0.470 109 R N 0.943 121.471 120.500 0.048 0.000 2.538 109 R HA 0.716 5.056 4.340 0.000 0.000 0.292 109 R C -1.682 174.665 176.300 0.078 0.000 1.008 109 R CA -0.656 55.486 56.100 0.069 0.000 0.896 109 R CB 1.627 31.960 30.300 0.054 0.000 1.187 109 R HN 1.026 nan 8.270 nan 0.000 0.440 110 A N 3.680 126.566 122.820 0.110 0.000 2.449 110 A HA 0.495 4.816 4.320 0.000 0.000 0.302 110 A C -1.286 176.363 177.584 0.109 0.000 1.048 110 A CA -0.771 51.333 52.037 0.112 0.000 0.708 110 A CB 1.746 20.832 19.000 0.143 0.000 1.274 110 A HN 0.777 nan 8.150 nan 0.000 0.410 111 E N 0.805 121.045 120.200 0.065 0.000 2.158 111 E HA 0.519 4.869 4.350 0.000 0.000 0.271 111 E C -1.336 175.238 176.600 -0.042 0.000 0.911 111 E CA -0.704 55.710 56.400 0.024 0.000 0.767 111 E CB 2.289 32.004 29.700 0.025 0.000 1.120 111 E HN 0.323 nan 8.360 nan 0.000 0.405 112 V N 4.493 124.294 119.914 -0.188 0.000 2.407 112 V HA 0.396 4.517 4.120 0.000 0.000 0.291 112 V C -0.277 175.619 176.094 -0.331 0.000 1.018 112 V CA -0.541 61.577 62.300 -0.305 0.000 0.842 112 V CB 0.901 32.383 31.823 -0.568 0.000 0.996 112 V HN 0.684 nan 8.190 nan 0.000 0.426 113 K N 3.402 123.687 120.400 -0.191 0.000 2.579 113 K HA 0.592 4.912 4.320 0.000 0.000 0.284 113 K C -1.527 175.008 176.600 -0.108 0.000 0.990 113 K CA -0.922 55.307 56.287 -0.095 0.000 0.880 113 K CB 1.500 33.989 32.500 -0.018 0.000 1.488 113 K HN 0.191 nan 8.250 nan 0.000 0.425 114 F N 1.624 121.558 119.950 -0.026 0.000 2.456 114 F HA 0.203 4.730 4.527 0.000 0.000 0.358 114 F C 0.114 175.902 175.800 -0.019 0.000 1.095 114 F CA 0.310 58.294 58.000 -0.027 0.000 1.216 114 F CB 1.148 40.116 39.000 -0.053 0.000 1.125 114 F HN 0.410 nan 8.300 nan 0.000 0.549 115 E N 2.595 122.877 120.200 0.136 0.000 2.207 115 E HA 0.447 4.797 4.350 0.000 0.000 0.250 115 E C 0.581 177.242 176.600 0.101 0.000 0.890 115 E CA -0.276 56.178 56.400 0.090 0.000 0.749 115 E CB 1.269 30.994 29.700 0.041 0.000 1.193 115 E HN 0.851 nan 8.360 nan 0.000 0.423 116 G N 4.276 113.134 108.800 0.096 0.000 2.561 116 G HA2 -0.398 3.562 3.960 0.000 0.000 0.289 116 G HA3 -0.398 3.562 3.960 0.000 0.000 0.289 116 G C 0.549 175.526 174.900 0.129 0.000 1.169 116 G CA 0.502 45.647 45.100 0.074 0.000 0.980 116 G HN 0.694 nan 8.290 nan 0.000 0.550 117 D N 0.213 120.681 120.400 0.114 0.000 2.340 117 D HA 0.263 4.903 4.640 0.000 0.000 0.220 117 D C 1.057 177.512 176.300 0.259 0.000 1.039 117 D CA 1.254 55.345 54.000 0.151 0.000 0.866 117 D CB -0.105 40.734 40.800 0.065 0.000 0.913 117 D HN 0.492 nan 8.370 nan 0.000 0.523 118 T N 1.514 116.182 114.554 0.191 0.000 2.829 118 T HA 0.277 4.628 4.350 0.000 0.000 0.282 118 T C -0.345 174.282 174.700 -0.121 0.000 0.990 118 T CA -0.833 61.303 62.100 0.060 0.000 1.028 118 T CB 1.708 70.588 68.868 0.020 0.000 0.951 118 T HN 0.049 nan 8.240 nan 0.000 0.460 119 L N 5.399 126.433 121.223 -0.315 0.000 2.281 119 L HA 0.493 4.833 4.340 0.000 0.000 0.285 119 L C -0.936 175.827 176.870 -0.180 0.000 1.074 119 L CA -0.153 54.370 54.840 -0.528 0.000 0.817 119 L CB 0.378 42.179 42.059 -0.430 0.000 1.168 119 L HN 0.389 nan 8.230 nan 0.000 0.434 120 V N 5.990 125.811 119.914 -0.155 0.000 2.459 120 V HA 0.369 4.489 4.120 0.000 0.000 0.295 120 V C 0.189 176.264 176.094 -0.032 0.000 1.029 120 V CA -0.797 61.470 62.300 -0.056 0.000 0.874 120 V CB 1.804 33.607 31.823 -0.033 0.000 0.985 120 V HN 0.804 nan 8.190 nan 0.000 0.438 121 N N 4.545 123.263 118.700 0.029 0.000 2.558 121 N HA 0.414 5.154 4.740 0.000 0.000 0.242 121 N C -0.644 174.922 175.510 0.093 0.000 0.979 121 N CA -0.689 52.404 53.050 0.071 0.000 0.931 121 N CB 0.758 39.331 38.487 0.144 0.000 1.122 121 N HN 0.604 nan 8.380 nan 0.000 0.508 122 R N 3.726 124.267 120.500 0.068 0.000 2.295 122 R HA 0.485 4.825 4.340 0.000 0.000 0.324 122 R C -0.741 175.606 176.300 0.078 0.000 0.968 122 R CA -0.477 55.665 56.100 0.071 0.000 0.837 122 R CB 1.407 31.733 30.300 0.044 0.000 1.133 122 R HN 0.474 nan 8.270 nan 0.000 0.450 123 I N 1.487 122.110 120.570 0.088 0.000 2.569 123 I HA 0.291 4.461 4.170 0.000 0.000 0.296 123 I C -0.189 175.944 176.117 0.027 0.000 1.028 123 I CA -0.706 60.639 61.300 0.076 0.000 1.082 123 I CB 2.360 40.426 38.000 0.111 0.000 1.264 123 I HN 0.392 nan 8.210 nan 0.000 0.429 124 E N 5.642 125.845 120.200 0.005 0.000 2.183 124 E HA 0.669 5.019 4.350 0.000 0.000 0.271 124 E C -1.284 175.282 176.600 -0.058 0.000 0.919 124 E CA -0.809 55.568 56.400 -0.039 0.000 0.781 124 E CB 3.040 32.726 29.700 -0.024 0.000 1.140 124 E HN 0.388 nan 8.360 nan 0.000 0.402 125 L N 2.759 123.908 121.223 -0.123 0.000 2.410 125 L HA 0.546 4.886 4.340 0.000 0.000 0.270 125 L C -1.498 175.292 176.870 -0.133 0.000 0.983 125 L CA -0.786 53.969 54.840 -0.142 0.000 0.822 125 L CB 1.330 43.247 42.059 -0.236 0.000 1.285 125 L HN 0.295 nan 8.230 nan 0.000 0.409 126 K N 3.311 123.682 120.400 -0.048 0.000 2.463 126 K HA 0.764 5.085 4.320 0.000 0.000 0.255 126 K C -0.811 175.867 176.600 0.130 0.000 0.942 126 K CA -0.299 55.996 56.287 0.014 0.000 0.814 126 K CB 2.023 34.535 32.500 0.021 0.000 1.122 126 K HN 0.650 nan 8.250 nan 0.000 0.425 127 G N 4.391 113.320 108.800 0.215 0.000 2.452 127 G HA2 0.730 4.690 3.960 0.000 0.000 0.324 127 G HA3 0.730 4.690 3.960 0.000 0.000 0.324 127 G C -0.839 174.311 174.900 0.418 0.000 1.214 127 G CA -0.834 44.569 45.100 0.504 0.000 0.947 127 G HN 0.745 nan 8.290 nan 0.000 0.478 128 I N -1.679 119.116 120.570 0.374 0.000 2.994 128 I HA 0.634 4.804 4.170 0.000 0.000 0.306 128 I C -0.718 175.408 176.117 0.016 0.000 1.195 128 I CA -1.015 60.402 61.300 0.196 0.000 1.001 128 I CB 2.722 40.777 38.000 0.092 0.000 1.244 128 I HN 0.470 nan 8.210 nan 0.000 0.437 129 D N 1.172 121.586 120.400 0.023 0.000 2.981 129 D HA -0.199 4.441 4.640 0.000 0.000 0.223 129 D C -0.627 175.564 176.300 -0.182 0.000 1.151 129 D CA 1.151 55.104 54.000 -0.079 0.000 0.827 129 D CB -1.434 39.298 40.800 -0.113 0.000 1.101 129 D HN 0.449 nan 8.370 nan 0.000 0.426 130 F N 0.973 120.922 119.950 -0.001 0.000 2.399 130 F HA 0.211 4.738 4.527 0.000 0.000 0.342 130 F C 1.665 177.439 175.800 -0.043 0.000 1.106 130 F CA -0.113 57.859 58.000 -0.047 0.000 1.196 130 F CB 0.690 39.636 39.000 -0.091 0.000 1.163 130 F HN -0.403 nan 8.300 nan 0.000 0.547 131 K N 2.773 123.240 120.400 0.112 0.000 2.368 131 K HA 0.024 4.344 4.320 0.000 0.000 0.282 131 K C 0.825 177.448 176.600 0.039 0.000 1.035 131 K CA -0.321 55.997 56.287 0.052 0.000 0.973 131 K CB 0.737 33.251 32.500 0.023 0.000 0.957 131 K HN 0.566 nan 8.250 nan 0.000 0.474 132 E N 1.449 121.663 120.200 0.023 0.000 2.204 132 E HA -0.175 4.175 4.350 0.000 0.000 0.194 132 E C 0.307 176.886 176.600 -0.035 0.000 0.989 132 E CA 1.337 57.737 56.400 -0.001 0.000 0.824 132 E CB 0.097 29.809 29.700 0.019 0.000 0.756 132 E HN 0.547 nan 8.360 nan 0.000 0.477 133 D N -0.278 120.107 120.400 -0.024 0.000 2.696 133 D HA 0.161 4.801 4.640 0.000 0.000 0.269 133 D C 0.394 176.674 176.300 -0.032 0.000 1.319 133 D CA -0.087 53.892 54.000 -0.035 0.000 0.826 133 D CB 0.132 40.922 40.800 -0.018 0.000 1.086 133 D HN 0.023 nan 8.370 nan 0.000 0.481 134 G N -0.316 108.465 108.800 -0.031 0.000 2.611 134 G HA2 -0.054 3.906 3.960 0.000 0.000 0.273 134 G HA3 -0.054 3.906 3.960 0.000 0.000 0.273 134 G C 0.904 175.769 174.900 -0.059 0.000 1.305 134 G CA -0.498 44.588 45.100 -0.023 0.000 1.010 134 G HN 0.284 nan 8.290 nan 0.000 0.509 135 N N -1.160 117.512 118.700 -0.048 0.000 2.309 135 N HA -0.089 4.651 4.740 0.000 0.000 0.182 135 N C 1.918 177.333 175.510 -0.158 0.000 1.018 135 N CA 0.495 53.505 53.050 -0.066 0.000 0.876 135 N CB -0.011 38.465 38.487 -0.020 0.000 0.972 135 N HN 0.366 nan 8.380 nan 0.000 0.434 136 I N 0.301 120.730 120.570 -0.235 0.000 2.368 136 I HA -0.090 4.080 4.170 0.000 0.000 0.238 136 I C 1.798 177.603 176.117 -0.520 0.000 1.076 136 I CA 0.824 61.871 61.300 -0.421 0.000 1.397 136 I CB -0.258 37.374 38.000 -0.614 0.000 1.141 136 I HN 0.041 nan 8.210 nan 0.000 0.430 137 L N 0.244 121.202 121.223 -0.442 0.000 2.376 137 L HA 0.003 4.343 4.340 0.000 0.000 0.219 137 L C 2.095 178.680 176.870 -0.475 0.000 1.133 137 L CA 0.924 55.457 54.840 -0.512 0.000 0.816 137 L CB -0.748 41.107 42.059 -0.339 0.000 0.933 137 L HN 0.393 nan 8.230 nan 0.000 0.449 138 G N -2.764 105.848 108.800 -0.312 0.000 2.985 138 G HA2 -0.067 3.893 3.960 0.000 0.000 0.209 138 G HA3 -0.067 3.893 3.960 0.000 0.000 0.209 138 G C 0.244 175.076 174.900 -0.114 0.000 1.165 138 G CA -0.278 44.715 45.100 -0.179 0.000 0.776 138 G HN 0.495 nan 8.290 nan 0.000 0.541 139 H N -0.274 118.730 119.070 -0.111 0.000 2.672 139 H HA -0.110 4.446 4.556 0.000 0.000 0.325 139 H C 0.880 176.180 175.328 -0.047 0.000 1.158 139 H CA 1.246 57.240 56.048 -0.091 0.000 1.134 139 H CB -1.254 28.457 29.762 -0.086 0.000 1.553 139 H HN 0.491 nan 8.280 nan 0.000 0.419 140 K N 0.391 120.807 120.400 0.027 0.000 2.358 140 K HA 0.249 4.569 4.320 0.000 0.000 0.200 140 K C 0.957 177.586 176.600 0.048 0.000 1.030 140 K CA -0.098 56.209 56.287 0.034 0.000 1.097 140 K CB 1.119 33.625 32.500 0.010 0.000 0.862 140 K HN 0.165 nan 8.250 nan 0.000 0.534 141 L N 2.188 123.444 121.223 0.054 0.000 2.371 141 L HA 0.180 4.520 4.340 0.000 0.000 0.272 141 L C 0.469 177.416 176.870 0.129 0.000 1.124 141 L CA -0.223 54.664 54.840 0.078 0.000 0.816 141 L CB 0.612 42.695 42.059 0.039 0.000 1.129 141 L HN 0.102 nan 8.230 nan 0.000 0.448 142 E N 1.024 121.307 120.200 0.139 0.000 2.390 142 E HA -0.009 4.341 4.350 0.000 0.000 0.261 142 E C -1.008 175.736 176.600 0.239 0.000 1.076 142 E CA -0.249 56.250 56.400 0.166 0.000 0.905 142 E CB 0.739 30.518 29.700 0.131 0.000 0.984 142 E HN 0.328 nan 8.360 nan 0.000 0.427 143 Y N 4.357 124.724 120.300 0.112 0.000 2.636 143 Y HA 0.091 4.642 4.550 0.000 0.000 0.334 143 Y C -0.753 175.233 175.900 0.142 0.000 1.286 143 Y CA -0.271 57.909 58.100 0.132 0.000 1.688 143 Y CB -0.831 37.682 38.460 0.088 0.000 1.662 143 Y HN 0.496 nan 8.280 nan 0.000 0.465 144 N N 0.888 119.625 118.700 0.062 0.000 3.179 144 N HA 0.384 5.124 4.740 0.000 0.000 0.250 144 N C -2.363 173.267 175.510 0.200 0.000 1.507 144 N CA -1.033 52.064 53.050 0.077 0.000 0.883 144 N CB 1.295 39.839 38.487 0.095 0.000 1.435 144 N HN 0.105 nan 8.380 nan 0.000 0.532 145 Y N -0.626 119.692 120.300 0.030 0.000 2.424 145 Y HA 0.425 4.975 4.550 0.000 0.000 0.323 145 Y C -1.292 174.626 175.900 0.030 0.000 1.174 145 Y CA -0.735 57.406 58.100 0.068 0.000 1.060 145 Y CB 1.606 40.105 38.460 0.065 0.000 1.314 145 Y HN 0.586 nan 8.280 nan 0.000 0.439 146 N N 1.476 120.098 118.700 -0.130 0.000 2.408 146 N HA 0.207 4.947 4.740 0.000 0.000 0.260 146 N C -0.634 174.710 175.510 -0.277 0.000 1.242 146 N CA -0.249 52.669 53.050 -0.221 0.000 0.959 146 N CB 1.685 39.948 38.487 -0.373 0.000 1.201 146 N HN 0.512 nan 8.380 nan 0.000 0.511 147 S N -0.438 115.071 115.700 -0.319 0.000 2.565 147 S HA 0.277 4.747 4.470 0.000 0.000 0.274 147 S C -0.942 173.341 174.600 -0.529 0.000 1.309 147 S CA -0.271 57.779 58.200 -0.250 0.000 1.043 147 S CB 0.020 63.151 63.200 -0.115 0.000 0.939 147 S HN 0.480 nan 8.310 nan 0.000 0.504 148 H N 1.935 120.995 119.070 -0.017 0.000 2.928 148 H HA 0.412 4.968 4.556 0.000 0.000 0.371 148 H C -0.761 174.507 175.328 -0.100 0.000 1.186 148 H CA -0.821 55.193 56.048 -0.057 0.000 1.134 148 H CB 1.292 31.011 29.762 -0.073 0.000 1.824 148 H HN 0.665 nan 8.280 nan 0.000 0.554 149 N N 0.562 119.268 118.700 0.011 0.000 2.419 149 N HA 0.387 5.127 4.740 0.000 0.000 0.277 149 N C -1.277 174.092 175.510 -0.236 0.000 1.006 149 N CA -0.558 52.385 53.050 -0.179 0.000 0.923 149 N CB 1.959 40.176 38.487 -0.450 0.000 1.140 149 N HN 0.076 nan 8.380 nan 0.000 0.488 150 V N 3.584 123.309 119.914 -0.314 0.000 2.328 150 V HA 0.215 4.335 4.120 0.000 0.000 0.278 150 V C -0.849 175.136 176.094 -0.181 0.000 1.021 150 V CA -0.533 61.591 62.300 -0.294 0.000 0.838 150 V CB -0.184 31.346 31.823 -0.487 0.000 0.999 150 V HN 0.590 nan 8.190 nan 0.000 0.447 151 Y N 5.329 125.674 120.300 0.075 0.000 2.350 151 Y HA 0.549 5.099 4.550 0.000 0.000 0.340 151 Y C 0.396 176.303 175.900 0.012 0.000 1.006 151 Y CA -0.336 57.795 58.100 0.051 0.000 1.166 151 Y CB 1.043 39.525 38.460 0.037 0.000 1.168 151 Y HN 0.439 nan 8.280 nan 0.000 0.502 152 I N 5.355 125.930 120.570 0.008 0.000 2.404 152 I HA 0.458 4.628 4.170 0.000 0.000 0.293 152 I C -0.509 175.579 176.117 -0.047 0.000 0.992 152 I CA -0.578 60.670 61.300 -0.087 0.000 1.149 152 I CB 1.335 39.134 38.000 -0.334 0.000 1.315 152 I HN 0.522 nan 8.210 nan 0.000 0.446 153 M N 4.545 124.139 119.600 -0.010 0.000 2.572 153 M HA 0.610 5.090 4.480 0.000 0.000 0.299 153 M C -0.321 175.964 176.300 -0.025 0.000 1.205 153 M CA -0.703 54.606 55.300 0.016 0.000 0.876 153 M CB 2.300 34.920 32.600 0.034 0.000 1.728 153 M HN 0.593 nan 8.290 nan 0.000 0.458 154 A N 0.897 123.719 122.820 0.002 0.000 2.407 154 A HA 0.317 4.637 4.320 0.000 0.000 0.248 154 A C -0.540 177.025 177.584 -0.032 0.000 1.082 154 A CA 0.040 52.059 52.037 -0.031 0.000 0.785 154 A CB 0.080 19.090 19.000 0.017 0.000 1.020 154 A HN 0.788 nan 8.150 nan 0.000 0.489 155 D N 1.356 121.720 120.400 -0.059 0.000 2.412 155 D HA 0.151 4.791 4.640 0.000 0.000 0.276 155 D C 0.856 177.144 176.300 -0.021 0.000 1.196 155 D CA -0.311 53.670 54.000 -0.032 0.000 0.905 155 D CB 0.519 41.297 40.800 -0.037 0.000 1.081 155 D HN 0.598 nan 8.370 nan 0.000 0.502 156 K N 1.134 121.532 120.400 -0.003 0.000 2.097 156 K HA -0.145 4.176 4.320 0.000 0.000 0.206 156 K C 1.260 177.867 176.600 0.013 0.000 1.049 156 K CA 0.985 57.278 56.287 0.009 0.000 0.933 156 K CB 0.401 32.911 32.500 0.017 0.000 0.717 156 K HN 0.284 nan 8.250 nan 0.000 0.442 157 Q N 0.528 120.335 119.800 0.011 0.000 2.291 157 Q HA -0.095 4.245 4.340 0.000 0.000 0.206 157 Q C 0.857 176.866 176.000 0.015 0.000 0.976 157 Q CA 1.287 57.097 55.803 0.013 0.000 0.875 157 Q CB 0.128 28.873 28.738 0.011 0.000 0.927 157 Q HN 0.305 nan 8.270 nan 0.000 0.450 158 K N 0.266 120.673 120.400 0.012 0.000 2.455 158 K HA 0.125 4.445 4.320 0.000 0.000 0.206 158 K C -0.087 176.528 176.600 0.024 0.000 1.027 158 K CA -0.225 56.072 56.287 0.017 0.000 1.113 158 K CB 0.217 32.724 32.500 0.012 0.000 0.850 158 K HN 0.202 nan 8.250 nan 0.000 0.503 159 N N 0.593 119.309 118.700 0.027 0.000 2.735 159 N HA -0.181 4.559 4.740 0.000 0.000 0.248 159 N C -0.349 175.199 175.510 0.065 0.000 1.083 159 N CA 0.496 53.578 53.050 0.053 0.000 0.703 159 N CB -0.516 38.011 38.487 0.066 0.000 1.005 159 N HN 0.482 nan 8.380 nan 0.000 0.550 160 G N -0.318 108.466 108.800 -0.026 0.000 2.664 160 G HA2 0.606 4.566 3.960 0.000 0.000 0.303 160 G HA3 0.606 4.566 3.960 0.000 0.000 0.303 160 G C -0.849 173.828 174.900 -0.372 0.000 1.243 160 G CA -0.286 44.697 45.100 -0.194 0.000 0.826 160 G HN 0.374 nan 8.290 nan 0.000 0.498 161 I N -2.368 117.848 120.570 -0.590 0.000 2.846 161 I HA 0.823 4.994 4.170 0.000 0.000 0.307 161 I C -0.971 175.005 176.117 -0.235 0.000 1.053 161 I CA -1.173 59.863 61.300 -0.440 0.000 1.050 161 I CB 2.479 40.093 38.000 -0.644 0.000 1.239 161 I HN 0.245 nan 8.210 nan 0.000 0.439 162 K N 3.060 123.388 120.400 -0.121 0.000 2.270 162 K HA 0.773 5.093 4.320 0.000 0.000 0.255 162 K C -1.459 175.148 176.600 0.011 0.000 0.936 162 K CA -0.800 55.472 56.287 -0.025 0.000 0.809 162 K CB 2.746 35.253 32.500 0.011 0.000 1.131 162 K HN 0.465 nan 8.250 nan 0.000 0.427 163 V N 2.546 122.501 119.914 0.069 0.000 2.709 163 V HA 0.412 4.532 4.120 0.000 0.000 0.308 163 V C -0.803 175.370 176.094 0.131 0.000 1.062 163 V CA -0.970 61.415 62.300 0.142 0.000 0.901 163 V CB 1.929 33.886 31.823 0.223 0.000 1.003 163 V HN 0.849 nan 8.190 nan 0.000 0.425 164 N N 3.722 122.522 118.700 0.167 0.000 2.287 164 N HA 0.720 5.460 4.740 0.000 0.000 0.289 164 N C -1.694 173.948 175.510 0.220 0.000 1.066 164 N CA -0.187 52.853 53.050 -0.016 0.000 0.841 164 N CB 3.028 41.413 38.487 -0.171 0.000 1.599 164 N HN 0.598 nan 8.380 nan 0.000 0.476 165 F N -0.126 119.763 119.950 -0.103 0.000 2.807 165 F HA 0.503 5.030 4.527 0.000 0.000 0.316 165 F C -1.599 174.116 175.800 -0.142 0.000 1.162 165 F CA -1.038 56.919 58.000 -0.072 0.000 0.910 165 F CB 1.175 40.129 39.000 -0.077 0.000 1.314 165 F HN 0.277 nan 8.300 nan 0.000 0.454 166 K N 2.497 122.914 120.400 0.027 0.000 2.604 166 K HA 0.498 4.818 4.320 0.000 0.000 0.247 166 K C -1.502 175.018 176.600 -0.132 0.000 0.956 166 K CA -0.592 55.645 56.287 -0.083 0.000 0.896 166 K CB 1.107 33.580 32.500 -0.045 0.000 1.131 166 K HN 0.666 nan 8.250 nan 0.000 0.440 167 I N 4.036 124.432 120.570 -0.290 0.000 2.529 167 I HA 0.150 4.320 4.170 0.000 0.000 0.284 167 I C 0.459 176.396 176.117 -0.301 0.000 1.082 167 I CA -0.089 60.857 61.300 -0.589 0.000 1.406 167 I CB 0.839 38.465 38.000 -0.625 0.000 1.405 167 I HN 0.530 nan 8.210 nan 0.000 0.548 168 R N 5.760 126.210 120.500 -0.083 0.000 2.215 168 R HA 0.319 4.659 4.340 0.000 0.000 0.336 168 R C -0.605 175.612 176.300 -0.138 0.000 0.996 168 R CA -0.552 55.534 56.100 -0.024 0.000 0.847 168 R CB 0.756 31.101 30.300 0.075 0.000 1.127 168 R HN 0.472 nan 8.270 nan 0.000 0.465 169 H N 2.325 121.410 119.070 0.024 0.000 2.556 169 H HA 0.184 4.740 4.556 0.000 0.000 0.310 169 H C -0.188 175.161 175.328 0.035 0.000 1.057 169 H CA -0.741 55.315 56.048 0.013 0.000 1.264 169 H CB 1.058 30.874 29.762 0.090 0.000 1.404 169 H HN 0.362 nan 8.280 nan 0.000 0.462 170 N N 3.306 122.088 118.700 0.137 0.000 2.483 170 N HA 0.047 4.787 4.740 0.000 0.000 0.264 170 N C 0.309 175.884 175.510 0.108 0.000 1.197 170 N CA -0.085 53.023 53.050 0.098 0.000 0.927 170 N CB 0.989 39.519 38.487 0.070 0.000 1.065 170 N HN 0.435 nan 8.380 nan 0.000 0.461 171 I N 1.354 121.975 120.570 0.085 0.000 2.577 171 I HA 0.078 4.248 4.170 0.000 0.000 0.305 171 I C 1.880 178.033 176.117 0.061 0.000 0.986 171 I CA -0.555 60.789 61.300 0.073 0.000 1.189 171 I CB 1.372 39.410 38.000 0.062 0.000 1.355 171 I HN 0.650 nan 8.210 nan 0.000 0.476 172 E N 2.380 122.613 120.200 0.056 0.000 2.267 172 E HA -0.246 4.104 4.350 0.000 0.000 0.197 172 E C 0.336 176.959 176.600 0.040 0.000 0.998 172 E CA 1.412 57.842 56.400 0.050 0.000 0.830 172 E CB -0.102 29.627 29.700 0.047 0.000 0.751 172 E HN 0.705 nan 8.360 nan 0.000 0.491 173 D N -0.506 119.915 120.400 0.036 0.000 2.339 173 D HA 0.110 4.750 4.640 0.000 0.000 0.217 173 D C 1.333 177.650 176.300 0.029 0.000 1.050 173 D CA 0.539 54.557 54.000 0.029 0.000 0.856 173 D CB 0.566 41.381 40.800 0.025 0.000 0.922 173 D HN 0.343 nan 8.370 nan 0.000 0.518 174 G N -0.104 108.716 108.800 0.034 0.000 2.195 174 G HA2 -0.266 3.694 3.960 0.000 0.000 0.224 174 G HA3 -0.266 3.694 3.960 0.000 0.000 0.224 174 G C 0.530 175.448 174.900 0.031 0.000 0.990 174 G CA 0.323 45.441 45.100 0.031 0.000 0.639 174 G HN 0.767 nan 8.290 nan 0.000 0.514 175 S N -1.018 114.703 115.700 0.035 0.000 2.646 175 S HA 0.819 5.289 4.470 0.000 0.000 0.273 175 S C -0.007 174.623 174.600 0.049 0.000 1.168 175 S CA -0.103 58.119 58.200 0.037 0.000 1.013 175 S CB 2.330 65.551 63.200 0.036 0.000 1.098 175 S HN 1.083 nan 8.310 nan 0.000 0.544 176 V N 1.434 121.380 119.914 0.054 0.000 2.709 176 V HA 0.501 4.621 4.120 0.000 0.000 0.308 176 V C -0.894 175.256 176.094 0.094 0.000 1.062 176 V CA -0.637 61.707 62.300 0.073 0.000 0.901 176 V CB 1.746 33.601 31.823 0.054 0.000 1.003 176 V HN 0.931 nan 8.190 nan 0.000 0.425 177 Q N 3.930 123.816 119.800 0.144 0.000 2.331 177 Q HA 0.573 4.913 4.340 0.000 0.000 0.257 177 Q C -1.255 174.877 176.000 0.220 0.000 0.957 177 Q CA -0.043 55.872 55.803 0.187 0.000 0.923 177 Q CB 1.204 30.077 28.738 0.225 0.000 1.212 177 Q HN 0.690 nan 8.270 nan 0.000 0.443 178 L N 2.705 124.021 121.223 0.155 0.000 2.350 178 L HA 0.742 5.083 4.340 0.000 0.000 0.275 178 L C -0.237 176.679 176.870 0.078 0.000 1.099 178 L CA -0.883 54.012 54.840 0.091 0.000 0.808 178 L CB 1.317 43.402 42.059 0.045 0.000 1.149 178 L HN 0.788 nan 8.230 nan 0.000 0.442 179 A N 1.955 124.756 122.820 -0.031 0.000 2.466 179 A HA 0.342 4.662 4.320 0.000 0.000 0.291 179 A C -1.017 176.487 177.584 -0.134 0.000 1.234 179 A CA -0.564 51.315 52.037 -0.264 0.000 0.752 179 A CB 0.585 19.421 19.000 -0.274 0.000 1.153 179 A HN 0.614 nan 8.150 nan 0.000 0.458 180 D N 1.604 121.929 120.400 -0.125 0.000 2.316 180 D HA 0.348 4.988 4.640 0.000 0.000 0.245 180 D C -0.557 175.663 176.300 -0.134 0.000 1.171 180 D CA 0.478 54.439 54.000 -0.066 0.000 0.856 180 D CB 0.271 41.119 40.800 0.080 0.000 1.090 180 D HN 0.544 nan 8.370 nan 0.000 0.476 181 H N 2.803 121.523 119.070 -0.582 0.000 2.517 181 H HA 0.292 4.848 4.556 0.000 0.000 0.317 181 H C -0.728 174.184 175.328 -0.693 0.000 1.080 181 H CA -0.197 55.455 56.048 -0.660 0.000 1.301 181 H CB 0.433 29.391 29.762 -1.339 0.000 1.425 181 H HN 0.317 nan 8.280 nan 0.000 0.471 182 Y N 1.868 122.110 120.300 -0.096 0.000 2.328 182 Y HA 0.283 4.833 4.550 0.000 0.000 0.333 182 Y C 0.109 176.008 175.900 -0.001 0.000 0.958 182 Y CA -0.590 57.504 58.100 -0.009 0.000 1.167 182 Y CB 1.392 39.894 38.460 0.070 0.000 1.151 182 Y HN 0.545 nan 8.280 nan 0.000 0.470 183 Q N 3.443 123.314 119.800 0.118 0.000 2.372 183 Q HA 0.464 4.804 4.340 0.000 0.000 0.273 183 Q C -1.676 174.390 176.000 0.110 0.000 1.078 183 Q CA -0.904 54.977 55.803 0.129 0.000 0.806 183 Q CB 2.423 31.268 28.738 0.179 0.000 1.332 183 Q HN 0.769 nan 8.270 nan 0.000 0.435 184 Q N 3.106 122.965 119.800 0.098 0.000 2.375 184 Q HA 0.479 4.819 4.340 0.000 0.000 0.271 184 Q C -1.567 174.465 176.000 0.054 0.000 1.074 184 Q CA -0.585 55.248 55.803 0.050 0.000 0.808 184 Q CB 1.827 30.598 28.738 0.054 0.000 1.327 184 Q HN 0.730 nan 8.270 nan 0.000 0.441 185 N N 1.781 120.454 118.700 -0.046 0.000 2.258 185 N HA 0.483 5.223 4.740 0.000 0.000 0.299 185 N C -1.602 173.904 175.510 -0.008 0.000 1.047 185 N CA -0.437 52.607 53.050 -0.009 0.000 0.814 185 N CB 2.386 40.766 38.487 -0.179 0.000 1.413 185 N HN 0.496 nan 8.380 nan 0.000 0.478 186 T N 1.756 116.450 114.554 0.233 0.000 2.921 186 T HA 0.405 4.755 4.350 0.000 0.000 0.297 186 T C -2.745 172.184 174.700 0.382 0.000 1.013 186 T CA -1.175 61.082 62.100 0.261 0.000 0.990 186 T CB 2.408 71.373 68.868 0.162 0.000 1.023 186 T HN 0.233 nan 8.240 nan 0.000 0.447 187 P HA 0.297 nan 4.420 nan 0.000 0.269 187 P C 0.425 177.829 177.300 0.174 0.000 1.209 187 P CA -0.208 63.034 63.100 0.237 0.000 0.776 187 P CB 0.778 32.559 31.700 0.136 0.000 0.876 188 I N 0.275 120.929 120.570 0.140 0.000 2.494 188 I HA 0.060 4.230 4.170 0.000 0.000 0.250 188 I C 1.568 177.727 176.117 0.071 0.000 1.112 188 I CA 0.766 62.126 61.300 0.100 0.000 1.438 188 I CB -0.472 37.578 38.000 0.083 0.000 1.111 188 I HN 0.417 nan 8.210 nan 0.000 0.431 189 G N 0.760 109.596 108.800 0.060 0.000 2.580 189 G HA2 0.081 4.041 3.960 0.000 0.000 0.278 189 G HA3 0.081 4.041 3.960 0.000 0.000 0.278 189 G C 0.272 175.194 174.900 0.037 0.000 1.212 189 G CA -0.074 45.050 45.100 0.040 0.000 0.939 189 G HN 0.342 nan 8.290 nan 0.000 0.513 190 D N -0.812 119.603 120.400 0.026 0.000 2.389 190 D HA 0.081 4.721 4.640 0.000 0.000 0.206 190 D C 1.335 177.644 176.300 0.015 0.000 1.055 190 D CA 0.166 54.180 54.000 0.024 0.000 0.856 190 D CB -0.171 40.641 40.800 0.020 0.000 0.957 190 D HN 0.479 nan 8.370 nan 0.000 0.509 191 G N 2.267 111.071 108.800 0.007 0.000 2.699 191 G HA2 0.295 4.255 3.960 0.000 0.000 0.246 191 G HA3 0.295 4.255 3.960 0.000 0.000 0.246 191 G C -2.046 172.850 174.900 -0.006 0.000 1.219 191 G CA -0.677 44.421 45.100 -0.003 0.000 0.866 191 G HN 0.057 nan 8.290 nan 0.000 0.572 192 P HA 0.289 nan 4.420 nan 0.000 0.271 192 P C -0.222 177.057 177.300 -0.035 0.000 1.216 192 P CA -0.078 63.013 63.100 -0.016 0.000 0.771 192 P CB 1.276 32.965 31.700 -0.019 0.000 0.864 193 V N 1.043 120.938 119.914 -0.031 0.000 3.001 193 V HA 0.527 4.647 4.120 0.000 0.000 0.314 193 V C -0.362 175.713 176.094 -0.031 0.000 1.099 193 V CA -1.312 60.944 62.300 -0.073 0.000 0.989 193 V CB 1.797 33.553 31.823 -0.112 0.000 1.040 193 V HN 0.277 nan 8.190 nan 0.000 0.434 194 L N 3.368 124.554 121.223 -0.061 0.000 2.319 194 L HA 0.470 4.810 4.340 0.000 0.000 0.280 194 L C -0.406 176.510 176.870 0.076 0.000 1.099 194 L CA -0.222 54.596 54.840 -0.037 0.000 0.828 194 L CB 0.847 42.837 42.059 -0.115 0.000 1.150 194 L HN 0.506 nan 8.230 nan 0.000 0.442 195 L N 5.951 127.207 121.223 0.056 0.000 2.272 195 L HA 0.475 4.815 4.340 0.000 0.000 0.289 195 L C -1.941 174.969 176.870 0.066 0.000 1.032 195 L CA -1.796 53.089 54.840 0.074 0.000 0.810 195 L CB 1.389 43.480 42.059 0.052 0.000 1.205 195 L HN 0.419 nan 8.230 nan 0.000 0.422 196 P HA 0.232 nan 4.420 nan 0.000 0.279 196 P C -1.057 176.436 177.300 0.321 0.000 1.252 196 P CA -0.631 62.632 63.100 0.271 0.000 0.811 196 P CB 1.144 33.070 31.700 0.377 0.000 1.035 197 D N 0.666 121.368 120.400 0.503 0.000 2.360 197 D HA 0.084 4.724 4.640 0.000 0.000 0.242 197 D C 0.333 176.817 176.300 0.305 0.000 1.184 197 D CA 0.215 54.407 54.000 0.320 0.000 0.930 197 D CB 0.020 41.017 40.800 0.329 0.000 1.161 197 D HN 0.247 nan 8.370 nan 0.000 0.447 198 N N 1.769 120.606 118.700 0.228 0.000 2.412 198 N HA 0.036 4.776 4.740 0.000 0.000 0.258 198 N C 0.156 175.832 175.510 0.277 0.000 1.236 198 N CA 0.580 53.757 53.050 0.211 0.000 0.882 198 N CB 0.151 38.736 38.487 0.163 0.000 1.066 198 N HN 0.482 nan 8.380 nan 0.000 0.465 199 H N -0.769 118.366 119.070 0.109 0.000 2.883 199 H HA 0.364 4.920 4.556 0.000 0.000 0.277 199 H C -1.306 174.083 175.328 0.102 0.000 1.451 199 H CA -0.861 55.218 56.048 0.051 0.000 1.157 199 H CB 0.602 30.303 29.762 -0.102 0.000 1.851 199 H HN 0.518 nan 8.280 nan 0.000 0.566 200 Y N -0.344 119.883 120.300 -0.122 0.000 2.609 200 Y HA 0.726 5.276 4.550 0.000 0.000 0.342 200 Y C -1.571 174.203 175.900 -0.211 0.000 1.058 200 Y CA -1.470 56.427 58.100 -0.338 0.000 1.055 200 Y CB 1.643 39.706 38.460 -0.662 0.000 1.292 200 Y HN 0.493 nan 8.280 nan 0.000 0.476 201 L N 2.504 123.659 121.223 -0.114 0.000 2.322 201 L HA 0.518 4.858 4.340 0.000 0.000 0.281 201 L C -0.147 176.699 176.870 -0.041 0.000 1.014 201 L CA -0.976 53.780 54.840 -0.140 0.000 0.815 201 L CB 1.992 43.971 42.059 -0.133 0.000 1.247 201 L HN 0.803 nan 8.230 nan 0.000 0.421 202 S N 1.900 117.584 115.700 -0.026 0.000 2.452 202 S HA 0.532 5.002 4.470 0.000 0.000 0.284 202 S C -0.096 174.504 174.600 -0.001 0.000 1.171 202 S CA -0.503 57.715 58.200 0.029 0.000 1.064 202 S CB 0.555 63.791 63.200 0.059 0.000 0.967 202 S HN 0.683 nan 8.310 nan 0.000 0.484 203 T N 2.902 117.460 114.554 0.007 0.000 2.856 203 T HA 0.631 4.981 4.350 0.000 0.000 0.283 203 T C -0.878 173.869 174.700 0.078 0.000 1.008 203 T CA -0.835 61.287 62.100 0.035 0.000 0.997 203 T CB 1.445 70.320 68.868 0.012 0.000 0.992 203 T HN 0.639 nan 8.240 nan 0.000 0.454 204 Q N 1.156 121.027 119.800 0.119 0.000 2.331 204 Q HA 0.608 4.948 4.340 0.000 0.000 0.272 204 Q C -1.388 174.694 176.000 0.136 0.000 1.062 204 Q CA -0.931 54.955 55.803 0.139 0.000 0.806 204 Q CB 2.775 31.599 28.738 0.144 0.000 1.312 204 Q HN 0.823 nan 8.270 nan 0.000 0.431 205 S N 0.825 116.599 115.700 0.123 0.000 2.571 205 S HA 0.763 5.234 4.470 0.000 0.000 0.284 205 S C -1.267 173.357 174.600 0.041 0.000 1.128 205 S CA -0.752 57.460 58.200 0.020 0.000 0.970 205 S CB 1.815 64.908 63.200 -0.178 0.000 1.039 205 S HN 0.641 nan 8.310 nan 0.000 0.485 206 A N 3.549 126.370 122.820 0.002 0.000 2.304 206 A HA 0.773 5.093 4.320 0.000 0.000 0.314 206 A C -0.697 176.862 177.584 -0.042 0.000 1.187 206 A CA -0.656 51.386 52.037 0.008 0.000 0.810 206 A CB 0.356 19.374 19.000 0.030 0.000 1.183 206 A HN 0.793 nan 8.150 nan 0.000 0.487 207 L N 2.420 123.592 121.223 -0.086 0.000 2.322 207 L HA 0.796 5.136 4.340 0.000 0.000 0.279 207 L C 0.491 177.343 176.870 -0.030 0.000 1.036 207 L CA -0.433 54.302 54.840 -0.176 0.000 0.807 207 L CB 1.759 43.478 42.059 -0.566 0.000 1.226 207 L HN 0.899 nan 8.230 nan 0.000 0.433 208 S N 1.108 116.880 115.700 0.119 0.000 2.672 208 S HA 0.661 5.131 4.470 0.000 0.000 0.271 208 S C -1.432 173.291 174.600 0.205 0.000 1.171 208 S CA -1.146 57.178 58.200 0.207 0.000 0.817 208 S CB 2.478 65.736 63.200 0.096 0.000 1.150 208 S HN 0.395 nan 8.310 nan 0.000 0.478 209 K N 0.952 121.431 120.400 0.132 0.000 2.259 209 K HA 0.518 4.838 4.320 0.000 0.000 0.249 209 K C -1.575 175.138 176.600 0.188 0.000 0.942 209 K CA -0.556 55.817 56.287 0.144 0.000 0.816 209 K CB 1.649 34.152 32.500 0.004 0.000 1.155 209 K HN 0.803 nan 8.250 nan 0.000 0.428 210 D N 3.304 123.884 120.400 0.300 0.000 2.316 210 D HA 0.145 4.785 4.640 0.000 0.000 0.245 210 D C -1.446 174.859 176.300 0.007 0.000 1.171 210 D CA -2.065 51.947 54.000 0.019 0.000 0.856 210 D CB 1.198 41.871 40.800 -0.211 0.000 1.090 210 D HN 0.098 nan 8.370 nan 0.000 0.476 211 P HA -0.066 nan 4.420 nan 0.000 0.226 211 P C 0.126 177.413 177.300 -0.022 0.000 1.153 211 P CA 0.719 63.821 63.100 0.003 0.000 0.777 211 P CB 0.282 31.981 31.700 -0.000 0.000 0.794 212 N N -0.504 118.164 118.700 -0.054 0.000 2.322 212 N HA 0.011 4.751 4.740 0.000 0.000 0.194 212 N C 0.180 175.631 175.510 -0.097 0.000 1.126 212 N CA 0.014 53.025 53.050 -0.065 0.000 0.845 212 N CB -0.020 38.427 38.487 -0.067 0.000 0.976 212 N HN 0.091 nan 8.380 nan 0.000 0.475 213 E N 0.938 121.049 120.200 -0.147 0.000 2.092 213 E HA 0.191 4.541 4.350 0.000 0.000 0.271 213 E C 0.102 176.660 176.600 -0.070 0.000 0.919 213 E CA -0.291 55.974 56.400 -0.225 0.000 0.760 213 E CB 0.671 29.968 29.700 -0.671 0.000 1.106 213 E HN -0.029 nan 8.360 nan 0.000 0.408 214 K N 2.936 123.322 120.400 -0.024 0.000 2.314 214 K HA 0.133 4.453 4.320 0.000 0.000 0.198 214 K C 0.266 176.911 176.600 0.075 0.000 1.045 214 K CA 0.235 56.541 56.287 0.031 0.000 0.988 214 K CB 0.272 32.780 32.500 0.013 0.000 0.783 214 K HN 0.290 nan 8.250 nan 0.000 0.484 215 R N 1.406 121.955 120.500 0.081 0.000 2.649 215 R HA 0.047 4.387 4.340 0.000 0.000 0.270 215 R C -0.081 176.375 176.300 0.259 0.000 1.105 215 R CA -0.434 55.746 56.100 0.134 0.000 1.193 215 R CB 0.218 30.587 30.300 0.113 0.000 1.120 215 R HN -0.086 nan 8.270 nan 0.000 0.561 216 D N 1.488 122.037 120.400 0.248 0.000 2.383 216 D HA 0.031 4.671 4.640 0.000 0.000 0.252 216 D C -0.538 176.050 176.300 0.480 0.000 1.166 216 D CA 0.581 54.779 54.000 0.330 0.000 0.879 216 D CB 0.295 41.286 40.800 0.320 0.000 1.164 216 D HN 0.556 nan 8.370 nan 0.000 0.462 217 H N 1.422 120.560 119.070 0.114 0.000 2.948 217 H HA 0.498 5.054 4.556 0.000 0.000 0.315 217 H C -1.673 173.055 175.328 -1.001 0.000 1.360 217 H CA -1.108 54.727 56.048 -0.355 0.000 1.125 217 H CB 0.898 30.556 29.762 -0.173 0.000 1.844 217 H HN 0.412 nan 8.280 nan 0.000 0.529 218 M N 2.320 121.376 119.600 -0.907 0.000 2.324 218 M HA 0.444 4.924 4.480 0.000 0.000 0.288 218 M C -2.043 174.226 176.300 -0.052 0.000 1.097 218 M CA -0.770 54.196 55.300 -0.558 0.000 0.928 218 M CB 2.092 34.274 32.600 -0.696 0.000 1.648 218 M HN 0.393 nan 8.290 nan 0.000 0.460 219 V N 5.146 125.085 119.914 0.041 0.000 2.427 219 V HA 0.619 4.739 4.120 0.000 0.000 0.286 219 V C -0.903 175.213 176.094 0.036 0.000 1.034 219 V CA -0.701 61.618 62.300 0.032 0.000 0.893 219 V CB 1.513 33.355 31.823 0.032 0.000 0.982 219 V HN 0.776 nan 8.190 nan 0.000 0.452 220 L N 5.859 127.103 121.223 0.034 0.000 2.410 220 L HA 0.667 5.008 4.340 0.000 0.000 0.270 220 L C -1.413 175.436 176.870 -0.036 0.000 0.983 220 L CA -0.217 54.644 54.840 0.036 0.000 0.822 220 L CB 1.734 43.904 42.059 0.185 0.000 1.285 220 L HN 0.479 nan 8.230 nan 0.000 0.409 221 L N 3.779 124.962 121.223 -0.068 0.000 2.385 221 L HA 0.654 4.994 4.340 0.000 0.000 0.273 221 L C -0.779 176.006 176.870 -0.143 0.000 0.990 221 L CA -0.227 54.531 54.840 -0.136 0.000 0.821 221 L CB 2.002 43.984 42.059 -0.129 0.000 1.279 221 L HN 0.709 nan 8.230 nan 0.000 0.412 222 E N 3.218 123.291 120.200 -0.213 0.000 2.312 222 E HA 0.632 4.982 4.350 0.000 0.000 0.267 222 E C -1.572 174.863 176.600 -0.274 0.000 0.894 222 E CA -0.504 55.810 56.400 -0.143 0.000 0.773 222 E CB 3.101 32.761 29.700 -0.067 0.000 1.241 222 E HN 0.348 nan 8.360 nan 0.000 0.432 223 F N 0.305 120.260 119.950 0.009 0.000 2.529 223 F HA 0.672 5.199 4.527 0.000 0.000 0.320 223 F C -0.399 175.402 175.800 0.002 0.000 1.118 223 F CA -0.821 57.190 58.000 0.018 0.000 0.915 223 F CB 2.172 41.183 39.000 0.019 0.000 1.161 223 F HN 0.248 nan 8.300 nan 0.000 0.445 224 V N 2.271 122.299 119.914 0.190 0.000 2.623 224 V HA 0.621 4.741 4.120 0.000 0.000 0.304 224 V C -0.707 175.404 176.094 0.029 0.000 1.054 224 V CA -0.645 61.697 62.300 0.069 0.000 0.882 224 V CB 2.181 34.011 31.823 0.011 0.000 1.002 224 V HN 0.778 nan 8.190 nan 0.000 0.424 225 T N 3.419 117.947 114.554 -0.043 0.000 2.881 225 T HA 0.709 5.059 4.350 0.000 0.000 0.290 225 T C 0.015 174.561 174.700 -0.258 0.000 1.000 225 T CA -0.302 61.726 62.100 -0.120 0.000 0.978 225 T CB 1.818 70.640 68.868 -0.077 0.000 0.997 225 T HN 0.984 nan 8.240 nan 0.000 0.443 226 A N 2.291 124.841 122.820 -0.450 0.000 2.388 226 A HA 0.843 5.164 4.320 0.000 0.000 0.257 226 A C 0.265 177.550 177.584 -0.498 0.000 1.095 226 A CA -0.331 51.338 52.037 -0.614 0.000 0.791 226 A CB 0.057 18.284 19.000 -1.288 0.000 1.029 226 A HN 1.211 nan 8.150 nan 0.000 0.489 227 A N 0.203 122.661 122.820 -0.602 0.000 2.602 227 A HA 0.809 5.129 4.320 0.000 0.000 0.290 227 A C 0.503 177.697 177.584 -0.650 0.000 1.114 227 A CA 0.025 51.695 52.037 -0.612 0.000 0.683 227 A CB 0.674 19.255 19.000 -0.698 0.000 1.281 227 A HN 2.619 nan 8.150 nan 0.000 0.416 228 G N -1.026 107.585 108.800 -0.315 0.000 2.192 228 G HA2 -0.067 3.893 3.960 0.000 0.000 0.193 228 G HA3 -0.067 3.893 3.960 0.000 0.000 0.193 228 G C -0.193 174.709 174.900 0.004 0.000 0.999 228 G CA 0.139 45.196 45.100 -0.072 0.000 0.659 228 G HN 0.963 nan 8.290 nan 0.000 0.503 229 I N 1.698 122.218 120.570 -0.083 0.000 2.436 229 I HA 0.494 4.664 4.170 0.000 0.000 0.289 229 I C 1.084 177.204 176.117 0.005 0.000 1.010 229 I CA -0.050 61.174 61.300 -0.127 0.000 1.098 229 I CB 2.234 39.953 38.000 -0.469 0.000 1.266 229 I HN 0.170 nan 8.210 nan 0.000 0.434 230 T N 0.069 114.654 114.554 0.052 0.000 3.058 230 T HA 0.195 4.545 4.350 0.000 0.000 0.278 230 T C 0.446 175.195 174.700 0.082 0.000 0.974 230 T CA -0.255 61.896 62.100 0.085 0.000 0.893 230 T CB -0.306 68.594 68.868 0.052 0.000 1.138 230 T HN 0.610 nan 8.240 nan 0.000 0.529 231 H N 0.000 119.113 119.070 0.072 0.000 2.539 231 H HA 0.000 4.556 4.556 0.000 0.000 0.296 231 H CA 0.000 56.089 56.048 0.068 0.000 1.023 231 H CB 0.000 29.795 29.762 0.055 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496