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 1yio_1_A DATA FIRST_RESID 3 DATA SEQUENCE AKPTVFVVDD DMSVREGLRN LLRSAGFEVE TFDCASTFLE HRRPEQHGCL DATA SEQUENCE VLDMRMPGMS GIELQEQLTA ISDGIPIVFI TAHGDIPMTV RAMKAGAIEF DATA SEQUENCE LPKPFEEQAL LDAIEQGLQL NAERRQARET QDQLEQLFSS LTGREQQVLQ DATA SEQUENCE LTIRGLMNKQ IAGELGIAEV TVKVHRHNIM QKLNVRSLAN LVHLVEKY 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.688 177.584 0.174 0.000 1.274 3 A CA 0.000 52.109 52.037 0.119 0.000 0.836 3 A CB 0.000 19.088 19.000 0.146 0.000 0.831 4 K N 1.461 121.947 120.400 0.142 0.000 2.451 4 K HA 0.307 4.618 4.320 -0.016 0.000 0.280 4 K C -2.343 174.352 176.600 0.158 0.000 1.020 4 K CA -1.011 55.355 56.287 0.132 0.000 1.008 4 K CB 0.101 32.646 32.500 0.074 0.000 0.917 4 K HN 0.399 nan 8.250 nan 0.000 0.478 5 P HA -0.018 nan 4.420 nan 0.000 0.264 5 P C -0.907 176.370 177.300 -0.038 0.000 1.229 5 P CA 0.125 63.236 63.100 0.017 0.000 0.780 5 P CB 0.408 32.225 31.700 0.194 0.000 0.808 6 T N 3.069 117.507 114.554 -0.192 0.000 2.792 6 T HA 0.322 4.662 4.350 -0.016 0.000 0.280 6 T C 0.032 174.473 174.700 -0.431 0.000 0.990 6 T CA -0.485 61.424 62.100 -0.319 0.000 0.960 6 T CB 1.227 69.821 68.868 -0.458 0.000 0.939 6 T HN 0.014 nan 8.240 nan 0.000 0.439 7 V N 4.394 124.069 119.914 -0.399 0.000 2.383 7 V HA 0.425 4.536 4.120 -0.016 0.000 0.275 7 V C -0.591 175.294 176.094 -0.348 0.000 1.036 7 V CA -0.749 61.352 62.300 -0.332 0.000 0.889 7 V CB 0.155 31.785 31.823 -0.322 0.000 0.985 7 V HN 0.761 nan 8.190 nan 0.000 0.459 8 F N 3.874 123.816 119.950 -0.013 0.000 2.411 8 F HA 0.505 5.022 4.527 -0.017 0.000 0.350 8 F C 0.252 176.032 175.800 -0.033 0.000 1.114 8 F CA -0.554 57.498 58.000 0.086 0.000 1.135 8 F CB 1.452 40.565 39.000 0.187 0.000 1.120 8 F HN 0.162 nan 8.300 nan 0.000 0.495 9 V N 4.946 124.960 119.914 0.168 0.000 2.357 9 V HA 0.420 4.531 4.120 -0.016 0.000 0.284 9 V C -0.533 175.633 176.094 0.120 0.000 1.018 9 V CA -0.734 61.604 62.300 0.064 0.000 0.841 9 V CB 1.625 33.463 31.823 0.025 0.000 0.991 9 V HN 0.481 nan 8.190 nan 0.000 0.437 10 V N 4.586 124.515 119.914 0.026 0.000 2.350 10 V HA 0.631 4.741 4.120 -0.016 0.000 0.285 10 V C -0.640 175.486 176.094 0.054 0.000 1.014 10 V CA -0.290 62.042 62.300 0.053 0.000 0.831 10 V CB 1.491 33.257 31.823 -0.095 0.000 1.000 10 V HN 0.923 nan 8.190 nan 0.000 0.433 11 D N 3.010 123.463 120.400 0.087 0.000 2.878 11 D HA 0.108 4.738 4.640 -0.016 0.000 0.211 11 D C 0.222 176.571 176.300 0.082 0.000 1.271 11 D CA -0.275 53.776 54.000 0.085 0.000 0.845 11 D CB 2.484 43.337 40.800 0.089 0.000 1.679 11 D HN 0.597 nan 8.370 nan 0.000 0.536 12 D N 1.377 121.824 120.400 0.077 0.000 2.264 12 D HA -0.133 4.498 4.640 -0.016 0.000 0.208 12 D C 0.349 176.680 176.300 0.053 0.000 0.966 12 D CA 0.266 54.306 54.000 0.067 0.000 0.864 12 D CB 0.257 41.095 40.800 0.063 0.000 0.933 12 D HN 0.294 nan 8.370 nan 0.000 0.499 13 D N 0.174 120.605 120.400 0.052 0.000 2.277 13 D HA 0.036 4.666 4.640 -0.016 0.000 0.249 13 D C 1.271 177.590 176.300 0.032 0.000 1.134 13 D CA -0.412 53.611 54.000 0.038 0.000 0.863 13 D CB 1.214 42.035 40.800 0.036 0.000 1.143 13 D HN -0.180 nan 8.370 nan 0.000 0.458 14 M N 2.865 122.478 119.600 0.022 0.000 2.149 14 M HA -0.196 4.274 4.480 -0.016 0.000 0.261 14 M C 1.319 177.627 176.300 0.013 0.000 1.064 14 M CA 1.370 56.679 55.300 0.015 0.000 1.102 14 M CB 0.048 32.653 32.600 0.009 0.000 1.369 14 M HN 0.395 nan 8.290 nan 0.000 0.408 15 S N -0.057 115.648 115.700 0.008 0.000 2.382 15 S HA -0.112 4.349 4.470 -0.016 0.000 0.228 15 S C 1.781 176.390 174.600 0.016 0.000 1.027 15 S CA 1.358 59.559 58.200 0.001 0.000 0.991 15 S CB -0.402 62.788 63.200 -0.017 0.000 0.823 15 S HN 0.401 nan 8.310 nan 0.000 0.469 16 V N 1.943 121.875 119.914 0.031 0.000 2.270 16 V HA -0.152 3.958 4.120 -0.016 0.000 0.245 16 V C 2.490 178.637 176.094 0.089 0.000 1.043 16 V CA 1.623 63.971 62.300 0.080 0.000 1.014 16 V CB -0.576 31.308 31.823 0.102 0.000 0.645 16 V HN 0.361 nan 8.190 nan 0.000 0.447 17 R N -0.251 120.282 120.500 0.056 0.000 2.083 17 R HA -0.215 4.115 4.340 -0.016 0.000 0.237 17 R C 2.408 178.722 176.300 0.023 0.000 1.137 17 R CA 1.848 57.969 56.100 0.035 0.000 0.951 17 R CB -0.304 30.005 30.300 0.015 0.000 0.851 17 R HN 0.454 nan 8.270 nan 0.000 0.434 18 E N -0.035 120.177 120.200 0.019 0.000 2.046 18 E HA -0.074 4.266 4.350 -0.016 0.000 0.190 18 E C 1.950 178.566 176.600 0.028 0.000 0.982 18 E CA 1.591 57.999 56.400 0.013 0.000 0.800 18 E CB -0.578 29.125 29.700 0.005 0.000 0.756 18 E HN 0.320 nan 8.360 nan 0.000 0.449 19 G N 0.706 109.531 108.800 0.043 0.000 2.469 19 G HA2 -0.240 3.710 3.960 -0.016 0.000 0.219 19 G HA3 -0.240 3.710 3.960 -0.016 0.000 0.219 19 G C 1.402 176.361 174.900 0.098 0.000 1.150 19 G CA 1.014 46.154 45.100 0.065 0.000 0.763 19 G HN 0.285 nan 8.290 nan 0.000 0.561 20 L N 0.424 121.714 121.223 0.112 0.000 2.109 20 L HA 0.146 4.476 4.340 -0.016 0.000 0.207 20 L C 2.740 179.635 176.870 0.042 0.000 1.086 20 L CA 1.204 56.096 54.840 0.087 0.000 0.760 20 L CB -0.896 41.203 42.059 0.067 0.000 0.910 20 L HN 0.233 nan 8.230 nan 0.000 0.437 21 R N -0.196 120.319 120.500 0.025 0.000 2.083 21 R HA -0.223 4.107 4.340 -0.016 0.000 0.237 21 R C 2.104 178.415 176.300 0.018 0.000 1.137 21 R CA 2.113 58.217 56.100 0.007 0.000 0.951 21 R CB -0.381 29.913 30.300 -0.011 0.000 0.851 21 R HN 0.525 nan 8.270 nan 0.000 0.434 22 N N -0.064 118.650 118.700 0.024 0.000 2.080 22 N HA -0.192 4.538 4.740 -0.016 0.000 0.189 22 N C 2.045 177.577 175.510 0.035 0.000 1.036 22 N CA 1.024 54.088 53.050 0.023 0.000 0.846 22 N CB -0.050 38.450 38.487 0.021 0.000 1.015 22 N HN 0.129 nan 8.380 nan 0.000 0.423 23 L N 1.517 122.773 121.223 0.055 0.000 2.043 23 L HA -0.145 4.185 4.340 -0.016 0.000 0.212 23 L C 1.920 178.839 176.870 0.082 0.000 1.075 23 L CA 1.550 56.431 54.840 0.068 0.000 0.752 23 L CB -0.472 41.641 42.059 0.091 0.000 0.891 23 L HN 0.262 nan 8.230 nan 0.000 0.432 24 L N -1.495 119.785 121.223 0.095 0.000 2.131 24 L HA -0.048 4.282 4.340 -0.016 0.000 0.206 24 L C 2.731 179.692 176.870 0.152 0.000 1.087 24 L CA 0.326 55.283 54.840 0.195 0.000 0.767 24 L CB -0.610 41.538 42.059 0.148 0.000 0.917 24 L HN 0.156 nan 8.230 nan 0.000 0.441 25 R N 0.494 121.030 120.500 0.060 0.000 2.091 25 R HA -0.137 4.193 4.340 -0.016 0.000 0.238 25 R C 2.412 178.692 176.300 -0.033 0.000 1.136 25 R CA 1.755 57.857 56.100 0.004 0.000 0.959 25 R CB -1.045 29.253 30.300 -0.003 0.000 0.856 25 R HN 0.459 nan 8.270 nan 0.000 0.437 26 S N -0.213 115.478 115.700 -0.015 0.000 2.595 26 S HA 0.065 4.525 4.470 -0.016 0.000 0.235 26 S C 1.353 175.913 174.600 -0.066 0.000 0.974 26 S CA 0.853 59.035 58.200 -0.030 0.000 0.942 26 S CB 0.143 63.340 63.200 -0.005 0.000 0.766 26 S HN 0.319 nan 8.310 nan 0.000 0.536 27 A N -0.549 122.200 122.820 -0.119 0.000 2.551 27 A HA 0.690 5.000 4.320 -0.016 0.000 0.252 27 A C 1.401 178.636 177.584 -0.582 0.000 1.199 27 A CA 0.242 52.123 52.037 -0.259 0.000 0.972 27 A CB -0.170 18.752 19.000 -0.131 0.000 1.153 27 A HN 1.454 nan 8.150 nan 0.000 0.559 28 G N -1.037 107.507 108.800 -0.428 0.000 2.157 28 G HA2 -0.231 3.719 3.960 -0.016 0.000 0.239 28 G HA3 -0.231 3.719 3.960 -0.016 0.000 0.239 28 G C -0.052 174.582 174.900 -0.442 0.000 0.982 28 G CA 0.100 44.946 45.100 -0.424 0.000 0.650 28 G HN 0.409 nan 8.290 nan 0.000 0.527 29 F N 1.659 121.582 119.950 -0.045 0.000 2.385 29 F HA 0.557 5.075 4.527 -0.016 0.000 0.336 29 F C 0.919 176.671 175.800 -0.080 0.000 1.100 29 F CA -1.147 56.812 58.000 -0.068 0.000 1.116 29 F CB 0.799 39.748 39.000 -0.086 0.000 1.166 29 F HN -0.103 nan 8.300 nan 0.000 0.511 30 E N 1.733 121.988 120.200 0.092 0.000 2.404 30 E HA 0.283 4.623 4.350 -0.016 0.000 0.261 30 E C -0.502 176.063 176.600 -0.058 0.000 1.074 30 E CA -0.073 56.323 56.400 -0.006 0.000 0.917 30 E CB 1.412 31.086 29.700 -0.044 0.000 0.965 30 E HN 0.260 nan 8.360 nan 0.000 0.433 31 V N 2.106 121.963 119.914 -0.095 0.000 2.789 31 V HA 0.318 4.428 4.120 -0.016 0.000 0.311 31 V C -0.205 175.786 176.094 -0.172 0.000 1.073 31 V CA -0.797 61.420 62.300 -0.139 0.000 0.921 31 V CB 2.340 34.122 31.823 -0.068 0.000 1.009 31 V HN 0.493 nan 8.190 nan 0.000 0.426 32 E N 2.068 122.144 120.200 -0.207 0.000 2.256 32 E HA 0.612 4.952 4.350 -0.016 0.000 0.268 32 E C -0.815 175.709 176.600 -0.127 0.000 0.877 32 E CA -0.316 55.988 56.400 -0.160 0.000 0.757 32 E CB 2.593 32.298 29.700 0.008 0.000 1.183 32 E HN 0.921 nan 8.360 nan 0.000 0.418 33 T N -0.523 113.810 114.554 -0.368 0.000 2.907 33 T HA 0.806 5.146 4.350 -0.016 0.000 0.292 33 T C -0.621 173.700 174.700 -0.631 0.000 1.043 33 T CA -0.603 61.342 62.100 -0.259 0.000 1.003 33 T CB 0.760 69.556 68.868 -0.121 0.000 1.084 33 T HN 0.212 nan 8.240 nan 0.000 0.483 34 F N 1.254 121.243 119.950 0.064 0.000 2.578 34 F HA 0.395 4.913 4.527 -0.015 0.000 0.311 34 F C 0.538 176.367 175.800 0.048 0.000 1.094 34 F CA -1.129 56.910 58.000 0.065 0.000 0.923 34 F CB 2.207 41.289 39.000 0.137 0.000 1.230 34 F HN 0.736 nan 8.300 nan 0.000 0.450 35 D N -0.255 120.256 120.400 0.184 0.000 2.349 35 D HA 0.132 4.763 4.640 -0.016 0.000 0.214 35 D C -0.030 176.348 176.300 0.130 0.000 1.063 35 D CA 0.130 54.204 54.000 0.122 0.000 0.847 35 D CB -0.126 40.719 40.800 0.075 0.000 0.933 35 D HN 0.405 nan 8.370 nan 0.000 0.513 36 C N -2.854 116.549 119.300 0.173 0.000 3.082 36 C HA 0.857 5.307 4.460 -0.016 0.000 0.324 36 C C 1.656 176.736 174.990 0.151 0.000 1.210 36 C CA -0.449 58.650 59.018 0.135 0.000 1.366 36 C CB 1.259 29.064 27.740 0.110 0.000 1.756 36 C HN 0.075 nan 8.230 nan 0.000 0.485 37 A N 2.081 124.965 122.820 0.107 0.000 1.883 37 A HA -0.095 4.215 4.320 -0.016 0.000 0.217 37 A C 2.318 179.967 177.584 0.109 0.000 1.186 37 A CA 2.938 55.035 52.037 0.101 0.000 0.624 37 A CB -1.188 17.857 19.000 0.075 0.000 0.822 37 A HN 1.969 nan 8.150 nan 0.000 0.444 38 S N -1.207 114.542 115.700 0.081 0.000 2.399 38 S HA -0.136 4.325 4.470 -0.016 0.000 0.231 38 S C 1.792 176.424 174.600 0.052 0.000 1.022 38 S CA 1.893 60.125 58.200 0.053 0.000 0.983 38 S CB -1.086 62.142 63.200 0.047 0.000 0.803 38 S HN 0.488 nan 8.310 nan 0.000 0.480 39 T N 1.717 116.338 114.554 0.111 0.000 2.777 39 T HA 0.038 4.379 4.350 -0.016 0.000 0.266 39 T C 1.207 175.890 174.700 -0.027 0.000 1.040 39 T CA 1.284 63.495 62.100 0.185 0.000 1.141 39 T CB -0.567 68.493 68.868 0.320 0.000 0.868 39 T HN 0.495 nan 8.240 nan 0.000 0.444 40 F N 1.776 121.425 119.950 -0.501 0.000 2.046 40 F HA -0.082 4.434 4.527 -0.018 0.000 0.297 40 F C 2.003 177.480 175.800 -0.538 0.000 1.123 40 F CA 1.213 58.553 58.000 -1.100 0.000 1.199 40 F CB -0.636 37.865 39.000 -0.832 0.000 0.972 40 F HN 0.032 nan 8.300 nan 0.000 0.474 41 L N 0.076 121.035 121.223 -0.440 0.000 2.079 41 L HA -0.238 4.092 4.340 -0.016 0.000 0.210 41 L C 2.433 179.103 176.870 -0.333 0.000 1.081 41 L CA 1.813 56.407 54.840 -0.409 0.000 0.752 41 L CB -0.589 41.391 42.059 -0.132 0.000 0.896 41 L HN 0.289 nan 8.230 nan 0.000 0.433 42 E N -1.220 118.866 120.200 -0.190 0.000 2.106 42 E HA -0.213 4.127 4.350 -0.016 0.000 0.192 42 E C 1.928 178.421 176.600 -0.178 0.000 0.984 42 E CA 0.925 57.252 56.400 -0.121 0.000 0.806 42 E CB -0.023 29.677 29.700 -0.001 0.000 0.750 42 E HN 0.620 nan 8.360 nan 0.000 0.458 43 H N -0.192 118.719 119.070 -0.265 0.000 2.535 43 H HA 0.067 4.613 4.556 -0.017 0.000 0.273 43 H C 0.795 175.925 175.328 -0.329 0.000 0.983 43 H CA 0.075 56.011 56.048 -0.186 0.000 1.238 43 H CB 0.331 30.111 29.762 0.029 0.000 1.412 43 H HN -0.136 nan 8.280 nan 0.000 0.562 44 R N 2.288 122.468 120.500 -0.534 0.000 2.458 44 R HA -0.021 4.309 4.340 -0.016 0.000 0.303 44 R C -0.569 175.524 176.300 -0.345 0.000 1.013 44 R CA 0.139 55.833 56.100 -0.678 0.000 1.026 44 R CB 0.078 29.751 30.300 -1.046 0.000 0.948 44 R HN -0.006 nan 8.270 nan 0.000 0.417 45 R N 7.113 127.469 120.500 -0.241 0.000 2.360 45 R HA 0.263 4.594 4.340 -0.016 0.000 0.318 45 R C -1.943 174.298 176.300 -0.098 0.000 0.950 45 R CA -2.395 53.633 56.100 -0.120 0.000 0.837 45 R CB 1.541 31.819 30.300 -0.036 0.000 1.165 45 R HN 0.546 nan 8.270 nan 0.000 0.458 46 P HA -0.047 nan 4.420 nan 0.000 0.239 46 P C -0.047 177.256 177.300 0.004 0.000 1.184 46 P CA 0.772 63.843 63.100 -0.048 0.000 0.760 46 P CB 0.578 32.252 31.700 -0.044 0.000 0.884 47 E N -0.529 119.682 120.200 0.019 0.000 2.385 47 E HA -0.006 4.335 4.350 -0.016 0.000 0.194 47 E C 0.661 177.319 176.600 0.097 0.000 1.013 47 E CA 0.287 56.717 56.400 0.050 0.000 0.866 47 E CB -0.469 29.255 29.700 0.040 0.000 0.832 47 E HN 0.450 nan 8.360 nan 0.000 0.500 48 Q N 1.173 121.042 119.800 0.116 0.000 2.271 48 Q HA 0.058 4.389 4.340 -0.016 0.000 0.273 48 Q C -0.374 175.781 176.000 0.258 0.000 1.051 48 Q CA -0.139 55.788 55.803 0.206 0.000 0.901 48 Q CB 0.289 29.198 28.738 0.286 0.000 1.174 48 Q HN 0.220 nan 8.270 nan 0.000 0.385 49 H N 1.694 120.853 119.070 0.150 0.000 2.764 49 H HA 0.484 5.030 4.556 -0.017 0.000 0.341 49 H C 0.131 175.572 175.328 0.187 0.000 1.072 49 H CA 1.138 57.266 56.048 0.133 0.000 1.444 49 H CB 0.460 30.277 29.762 0.091 0.000 1.458 49 H HN 0.733 nan 8.280 nan 0.000 0.572 50 G N 1.583 110.270 108.800 -0.189 0.000 2.315 50 G HA2 0.343 4.294 3.960 -0.016 0.000 0.294 50 G HA3 0.343 4.294 3.960 -0.016 0.000 0.294 50 G C -1.725 173.155 174.900 -0.033 0.000 1.300 50 G CA -0.195 44.836 45.100 -0.115 0.000 0.843 50 G HN 0.874 nan 8.290 nan 0.000 0.527 51 C N -0.362 118.935 119.300 -0.004 0.000 2.698 51 C HA 0.808 5.258 4.460 -0.016 0.000 0.309 51 C C -1.061 173.943 174.990 0.024 0.000 1.186 51 C CA -0.699 58.290 59.018 -0.048 0.000 1.474 51 C CB 0.832 28.465 27.740 -0.179 0.000 2.020 51 C HN 1.020 nan 8.230 nan 0.000 0.474 52 L N 5.923 127.112 121.223 -0.057 0.000 2.287 52 L HA 0.721 5.051 4.340 -0.016 0.000 0.287 52 L C -0.601 176.143 176.870 -0.211 0.000 1.022 52 L CA 0.035 54.794 54.840 -0.135 0.000 0.814 52 L CB 1.516 43.408 42.059 -0.277 0.000 1.217 52 L HN 0.531 nan 8.230 nan 0.000 0.420 53 V N 6.508 126.315 119.914 -0.179 0.000 2.370 53 V HA 0.471 4.581 4.120 -0.016 0.000 0.279 53 V C -0.475 175.519 176.094 -0.166 0.000 1.029 53 V CA -0.505 61.687 62.300 -0.179 0.000 0.870 53 V CB 1.347 33.077 31.823 -0.154 0.000 0.984 53 V HN 0.647 nan 8.190 nan 0.000 0.451 54 L N 4.619 125.739 121.223 -0.172 0.000 2.406 54 L HA 0.627 4.957 4.340 -0.016 0.000 0.272 54 L C -0.520 176.404 176.870 0.089 0.000 0.980 54 L CA -0.224 54.546 54.840 -0.116 0.000 0.831 54 L CB 1.792 43.679 42.059 -0.286 0.000 1.253 54 L HN 0.635 nan 8.230 nan 0.000 0.406 55 D N 3.968 124.432 120.400 0.107 0.000 2.414 55 D HA 0.107 4.737 4.640 -0.016 0.000 0.242 55 D C 1.137 177.565 176.300 0.213 0.000 1.129 55 D CA -0.052 54.048 54.000 0.167 0.000 0.885 55 D CB 0.963 41.838 40.800 0.124 0.000 1.198 55 D HN 0.510 nan 8.370 nan 0.000 0.437 56 M N 2.423 122.167 119.600 0.240 0.000 2.099 56 M HA -0.066 4.405 4.480 -0.016 0.000 0.262 56 M C 0.603 176.976 176.300 0.121 0.000 1.067 56 M CA 1.513 56.928 55.300 0.191 0.000 1.124 56 M CB -0.472 32.240 32.600 0.187 0.000 1.353 56 M HN 0.285 nan 8.290 nan 0.000 0.410 57 R N -0.007 120.564 120.500 0.117 0.000 2.393 57 R HA 0.703 5.033 4.340 -0.016 0.000 0.315 57 R C -0.788 175.560 176.300 0.079 0.000 0.952 57 R CA -0.054 56.092 56.100 0.076 0.000 0.842 57 R CB 1.766 32.096 30.300 0.050 0.000 1.163 57 R HN 0.192 nan 8.270 nan 0.000 0.450 58 M N 1.959 121.597 119.600 0.064 0.000 2.622 58 M HA 0.406 4.877 4.480 -0.016 0.000 0.276 58 M C -2.535 173.796 176.300 0.051 0.000 1.265 58 M CA -2.292 53.047 55.300 0.064 0.000 0.850 58 M CB 2.457 35.100 32.600 0.072 0.000 1.720 58 M HN 0.235 nan 8.290 nan 0.000 0.465 59 P HA 0.257 nan 4.420 nan 0.000 0.264 59 P C 0.368 177.695 177.300 0.044 0.000 1.193 59 P CA 1.023 64.149 63.100 0.043 0.000 0.763 59 P CB 0.348 32.074 31.700 0.044 0.000 0.810 60 G N 2.718 111.539 108.800 0.036 0.000 2.554 60 G HA2 -0.252 3.698 3.960 -0.016 0.000 0.253 60 G HA3 -0.252 3.698 3.960 -0.016 0.000 0.253 60 G C -0.165 174.756 174.900 0.034 0.000 1.172 60 G CA -0.395 44.726 45.100 0.035 0.000 0.950 60 G HN 0.526 nan 8.290 nan 0.000 0.557 61 M N 2.313 121.936 119.600 0.039 0.000 2.238 61 M HA 0.406 4.877 4.480 -0.016 0.000 0.350 61 M C 1.389 177.717 176.300 0.046 0.000 1.321 61 M CA 0.464 55.788 55.300 0.039 0.000 1.097 61 M CB 1.015 33.641 32.600 0.043 0.000 1.713 61 M HN 0.927 nan 8.290 nan 0.000 0.455 62 S N 2.508 118.233 115.700 0.041 0.000 2.617 62 S HA 0.302 4.762 4.470 -0.016 0.000 0.259 62 S C 1.257 175.903 174.600 0.077 0.000 1.301 62 S CA -0.378 57.853 58.200 0.051 0.000 0.984 62 S CB 0.946 64.164 63.200 0.030 0.000 0.954 62 S HN 0.857 nan 8.310 nan 0.000 0.572 63 G N 0.299 109.168 108.800 0.114 0.000 2.418 63 G HA2 -0.107 3.843 3.960 -0.016 0.000 0.217 63 G HA3 -0.107 3.843 3.960 -0.016 0.000 0.217 63 G C 1.235 176.285 174.900 0.250 0.000 1.158 63 G CA 0.848 46.071 45.100 0.205 0.000 0.771 63 G HN 0.632 nan 8.290 nan 0.000 0.545 64 I N 1.051 121.695 120.570 0.123 0.000 2.252 64 I HA -0.093 4.067 4.170 -0.016 0.000 0.245 64 I C 2.540 178.695 176.117 0.063 0.000 1.102 64 I CA 1.091 62.423 61.300 0.053 0.000 1.385 64 I CB -1.324 36.632 38.000 -0.073 0.000 1.064 64 I HN 0.305 nan 8.210 nan 0.000 0.414 65 E N 0.736 120.964 120.200 0.045 0.000 2.077 65 E HA -0.246 4.094 4.350 -0.016 0.000 0.193 65 E C 2.176 178.806 176.600 0.049 0.000 0.989 65 E CA 1.059 57.480 56.400 0.037 0.000 0.800 65 E CB -0.225 29.491 29.700 0.027 0.000 0.746 65 E HN 0.276 nan 8.360 nan 0.000 0.452 66 L N 1.258 122.520 121.223 0.066 0.000 2.046 66 L HA -0.243 4.087 4.340 -0.016 0.000 0.208 66 L C 2.366 179.277 176.870 0.068 0.000 1.077 66 L CA 1.905 56.785 54.840 0.066 0.000 0.747 66 L CB -0.487 41.608 42.059 0.060 0.000 0.896 66 L HN 0.096 nan 8.230 nan 0.000 0.432 67 Q N -0.474 119.382 119.800 0.093 0.000 2.135 67 Q HA -0.270 4.061 4.340 -0.016 0.000 0.204 67 Q C 2.040 178.079 176.000 0.065 0.000 0.981 67 Q CA 2.126 57.988 55.803 0.097 0.000 0.856 67 Q CB -0.141 28.728 28.738 0.219 0.000 0.902 67 Q HN 0.699 nan 8.270 nan 0.000 0.425 68 E N -0.342 119.890 120.200 0.054 0.000 2.118 68 E HA -0.219 4.122 4.350 -0.016 0.000 0.195 68 E C 2.182 178.795 176.600 0.021 0.000 0.992 68 E CA 1.144 57.562 56.400 0.029 0.000 0.804 68 E CB 0.116 29.827 29.700 0.019 0.000 0.741 68 E HN 0.388 nan 8.360 nan 0.000 0.458 69 Q N 0.323 120.138 119.800 0.025 0.000 2.046 69 Q HA -0.099 4.231 4.340 -0.016 0.000 0.200 69 Q C 2.402 178.407 176.000 0.009 0.000 0.975 69 Q CA 1.045 56.857 55.803 0.014 0.000 0.836 69 Q CB -0.386 28.361 28.738 0.016 0.000 0.896 69 Q HN 0.359 nan 8.270 nan 0.000 0.428 70 L N 0.330 121.567 121.223 0.022 0.000 2.046 70 L HA -0.161 4.170 4.340 -0.016 0.000 0.208 70 L C 2.410 179.285 176.870 0.008 0.000 1.077 70 L CA 1.419 56.268 54.840 0.016 0.000 0.747 70 L CB -0.841 41.239 42.059 0.034 0.000 0.896 70 L HN 0.196 nan 8.230 nan 0.000 0.432 71 T N 0.100 114.663 114.554 0.015 0.000 2.652 71 T HA -0.239 4.101 4.350 -0.016 0.000 0.267 71 T C 2.043 176.745 174.700 0.003 0.000 1.039 71 T CA 1.516 63.622 62.100 0.010 0.000 1.153 71 T CB -0.346 68.531 68.868 0.015 0.000 0.863 71 T HN 0.460 nan 8.240 nan 0.000 0.428 72 A N 1.692 124.512 122.820 0.001 0.000 1.940 72 A HA -0.054 4.256 4.320 -0.016 0.000 0.219 72 A C 2.140 179.719 177.584 -0.008 0.000 1.176 72 A CA 1.650 53.685 52.037 -0.004 0.000 0.631 72 A CB -0.826 18.172 19.000 -0.004 0.000 0.814 72 A HN 0.773 nan 8.150 nan 0.000 0.446 73 I N -5.046 115.517 120.570 -0.012 0.000 3.861 73 I HA 0.287 4.447 4.170 -0.016 0.000 0.329 73 I C 0.288 176.395 176.117 -0.016 0.000 1.321 73 I CA 0.431 61.720 61.300 -0.018 0.000 1.126 73 I CB -0.076 37.906 38.000 -0.030 0.000 1.018 73 I HN 0.050 nan 8.210 nan 0.000 0.407 74 S N 1.349 117.043 115.700 -0.010 0.000 3.587 74 S HA -0.208 4.252 4.470 -0.016 0.000 0.337 74 S C 0.222 174.817 174.600 -0.007 0.000 1.119 74 S CA 1.254 59.450 58.200 -0.006 0.000 0.976 74 S CB -1.793 61.403 63.200 -0.005 0.000 0.922 74 S HN 0.846 nan 8.310 nan 0.000 0.503 75 D N 1.165 121.558 120.400 -0.011 0.000 2.393 75 D HA 0.429 5.059 4.640 -0.016 0.000 0.232 75 D C 0.999 177.298 176.300 -0.001 0.000 1.192 75 D CA 0.310 54.302 54.000 -0.013 0.000 0.882 75 D CB 0.590 41.371 40.800 -0.031 0.000 1.038 75 D HN 0.361 nan 8.370 nan 0.000 0.499 76 G N 4.298 113.102 108.800 0.006 0.000 3.279 76 G HA2 0.001 3.951 3.960 -0.016 0.000 0.230 76 G HA3 0.001 3.951 3.960 -0.016 0.000 0.230 76 G C 1.046 175.954 174.900 0.013 0.000 1.230 76 G CA -0.458 44.648 45.100 0.010 0.000 0.891 76 G HN 0.607 nan 8.290 nan 0.000 0.518 77 I N 1.416 121.994 120.570 0.013 0.000 2.752 77 I HA 0.096 4.256 4.170 -0.016 0.000 0.289 77 I C -1.833 174.273 176.117 -0.018 0.000 1.197 77 I CA -1.591 59.718 61.300 0.015 0.000 1.432 77 I CB 1.251 39.266 38.000 0.025 0.000 1.359 77 I HN -0.009 nan 8.210 nan 0.000 0.571 78 P HA 0.264 nan 4.420 nan 0.000 0.271 78 P C -1.022 176.207 177.300 -0.118 0.000 1.218 78 P CA 0.129 63.199 63.100 -0.051 0.000 0.780 78 P CB 0.547 32.228 31.700 -0.032 0.000 0.901 79 I N 1.735 122.200 120.570 -0.174 0.000 2.465 79 I HA 0.288 4.448 4.170 -0.016 0.000 0.291 79 I C -0.554 175.380 176.117 -0.304 0.000 1.014 79 I CA -1.111 59.983 61.300 -0.343 0.000 1.093 79 I CB 2.190 39.813 38.000 -0.628 0.000 1.267 79 I HN -0.061 nan 8.210 nan 0.000 0.431 80 V N 6.539 126.284 119.914 -0.282 0.000 2.333 80 V HA 0.339 4.449 4.120 -0.016 0.000 0.274 80 V C -0.212 175.785 176.094 -0.162 0.000 1.028 80 V CA -0.411 61.798 62.300 -0.152 0.000 0.851 80 V CB 0.794 32.541 31.823 -0.127 0.000 1.000 80 V HN 0.390 nan 8.190 nan 0.000 0.456 81 F N 5.728 125.731 119.950 0.089 0.000 2.399 81 F HA 0.615 5.131 4.527 -0.019 0.000 0.342 81 F C 0.478 176.400 175.800 0.202 0.000 1.106 81 F CA -0.300 57.798 58.000 0.164 0.000 1.196 81 F CB 1.148 40.294 39.000 0.243 0.000 1.163 81 F HN 0.441 nan 8.300 nan 0.000 0.547 82 I N -0.149 120.641 120.570 0.367 0.000 2.730 82 I HA 0.807 4.967 4.170 -0.016 0.000 0.298 82 I C -0.750 175.515 176.117 0.245 0.000 1.089 82 I CA -0.504 60.940 61.300 0.240 0.000 1.041 82 I CB 2.368 40.487 38.000 0.198 0.000 1.235 82 I HN 0.480 nan 8.210 nan 0.000 0.423 83 T N 2.485 117.118 114.554 0.131 0.000 2.932 83 T HA 0.638 4.978 4.350 -0.016 0.000 0.318 83 T C 0.169 174.883 174.700 0.023 0.000 1.265 83 T CA 0.115 62.296 62.100 0.135 0.000 1.036 83 T CB 1.876 70.866 68.868 0.203 0.000 1.209 83 T HN 0.893 nan 8.240 nan 0.000 0.484 84 A N 2.135 124.959 122.820 0.006 0.000 2.251 84 A HA 0.255 4.565 4.320 -0.016 0.000 0.209 84 A C 0.215 177.502 177.584 -0.496 0.000 1.187 84 A CA 0.590 52.483 52.037 -0.240 0.000 0.823 84 A CB -0.435 18.388 19.000 -0.295 0.000 0.846 84 A HN 0.832 nan 8.150 nan 0.000 0.486 85 H N -1.256 117.817 119.070 0.005 0.000 2.340 85 H HA 0.400 4.946 4.556 -0.017 0.000 0.233 85 H C 1.480 176.814 175.328 0.010 0.000 1.435 85 H CA -0.105 55.950 56.048 0.012 0.000 1.389 85 H CB 0.326 30.108 29.762 0.033 0.000 1.491 85 H HN 0.190 nan 8.280 nan 0.000 0.518 86 G N 0.853 109.649 108.800 -0.007 0.000 2.470 86 G HA2 -0.287 3.663 3.960 -0.016 0.000 0.220 86 G HA3 -0.287 3.663 3.960 -0.016 0.000 0.220 86 G C 1.462 176.386 174.900 0.040 0.000 1.121 86 G CA 0.955 46.018 45.100 -0.061 0.000 0.766 86 G HN 0.636 nan 8.290 nan 0.000 0.553 87 D N 0.382 120.821 120.400 0.065 0.000 2.218 87 D HA -0.112 4.518 4.640 -0.016 0.000 0.204 87 D C 0.903 177.262 176.300 0.098 0.000 0.976 87 D CA 0.333 54.377 54.000 0.073 0.000 0.853 87 D CB -0.132 40.707 40.800 0.064 0.000 0.939 87 D HN 0.164 nan 8.370 nan 0.000 0.481 88 I N 3.409 124.060 120.570 0.136 0.000 2.291 88 I HA 0.234 4.394 4.170 -0.016 0.000 0.292 88 I C -2.077 174.151 176.117 0.185 0.000 1.064 88 I CA -2.616 58.758 61.300 0.123 0.000 1.269 88 I CB 0.162 38.219 38.000 0.095 0.000 1.418 88 I HN -0.122 nan 8.210 nan 0.000 0.485 89 P HA 0.225 nan 4.420 nan 0.000 0.274 89 P C -0.099 177.121 177.300 -0.133 0.000 1.237 89 P CA -0.589 62.574 63.100 0.106 0.000 0.793 89 P CB 0.913 32.639 31.700 0.043 0.000 0.977 90 M N 0.871 120.196 119.600 -0.458 0.000 2.248 90 M HA 0.090 4.560 4.480 -0.016 0.000 0.337 90 M C 1.127 177.230 176.300 -0.328 0.000 1.121 90 M CA 0.314 55.229 55.300 -0.641 0.000 1.155 90 M CB 0.281 32.320 32.600 -0.935 0.000 1.514 90 M HN 0.436 nan 8.290 nan 0.000 0.452 91 T N -0.655 113.724 114.554 -0.292 0.000 2.868 91 T HA 0.206 4.546 4.350 -0.016 0.000 0.292 91 T C 1.131 175.737 174.700 -0.157 0.000 1.028 91 T CA -1.109 60.883 62.100 -0.179 0.000 1.059 91 T CB 0.857 69.637 68.868 -0.147 0.000 0.991 91 T HN 0.443 nan 8.240 nan 0.000 0.531 92 V N 1.722 121.576 119.914 -0.100 0.000 2.332 92 V HA -0.159 3.951 4.120 -0.016 0.000 0.248 92 V C 2.982 179.037 176.094 -0.065 0.000 1.055 92 V CA 2.232 64.489 62.300 -0.072 0.000 1.038 92 V CB -1.016 30.779 31.823 -0.048 0.000 0.651 92 V HN 0.933 nan 8.190 nan 0.000 0.450 93 R N 0.042 120.503 120.500 -0.066 0.000 2.075 93 R HA -0.114 4.216 4.340 -0.016 0.000 0.232 93 R C 2.333 178.604 176.300 -0.049 0.000 1.126 93 R CA 1.507 57.578 56.100 -0.048 0.000 0.963 93 R CB -0.505 29.769 30.300 -0.043 0.000 0.858 93 R HN 0.491 nan 8.270 nan 0.000 0.435 94 A N 0.575 123.336 122.820 -0.099 0.000 1.940 94 A HA -0.197 4.113 4.320 -0.016 0.000 0.219 94 A C 2.161 179.721 177.584 -0.039 0.000 1.176 94 A CA 1.656 53.624 52.037 -0.114 0.000 0.631 94 A CB -0.430 18.363 19.000 -0.344 0.000 0.814 94 A HN 0.345 nan 8.150 nan 0.000 0.446 95 M N -1.116 118.437 119.600 -0.079 0.000 2.077 95 M HA -0.141 4.330 4.480 -0.016 0.000 0.261 95 M C 2.164 178.474 176.300 0.018 0.000 1.070 95 M CA 1.829 57.115 55.300 -0.023 0.000 1.125 95 M CB -0.377 32.193 32.600 -0.050 0.000 1.339 95 M HN 0.258 nan 8.290 nan 0.000 0.409 96 K N 0.542 120.942 120.400 0.001 0.000 2.209 96 K HA -0.048 4.262 4.320 -0.016 0.000 0.204 96 K C 1.108 177.721 176.600 0.021 0.000 1.048 96 K CA 1.140 57.431 56.287 0.008 0.000 0.940 96 K CB -0.173 32.325 32.500 -0.003 0.000 0.729 96 K HN 0.260 nan 8.250 nan 0.000 0.451 97 A N 0.472 123.313 122.820 0.034 0.000 3.019 97 A HA 0.358 4.669 4.320 -0.016 0.000 0.262 97 A C 0.867 178.484 177.584 0.055 0.000 1.509 97 A CA 0.421 52.483 52.037 0.042 0.000 1.159 97 A CB -0.909 18.120 19.000 0.049 0.000 1.042 97 A HN 0.399 nan 8.150 nan 0.000 0.641 98 G N -1.410 107.416 108.800 0.043 0.000 2.141 98 G HA2 0.095 4.045 3.960 -0.016 0.000 0.231 98 G HA3 0.095 4.045 3.960 -0.016 0.000 0.231 98 G C 0.458 175.373 174.900 0.026 0.000 0.984 98 G CA 0.049 45.164 45.100 0.026 0.000 0.660 98 G HN 1.810 nan 8.290 nan 0.000 0.525 99 A N 0.578 123.449 122.820 0.085 0.000 2.522 99 A HA 0.576 4.886 4.320 -0.016 0.000 0.256 99 A C 1.543 179.168 177.584 0.069 0.000 1.086 99 A CA 0.478 52.588 52.037 0.121 0.000 0.763 99 A CB 0.106 19.255 19.000 0.249 0.000 1.024 99 A HN 0.406 nan 8.150 nan 0.000 0.502 100 I N 0.801 121.393 120.570 0.036 0.000 2.339 100 I HA 0.083 4.244 4.170 -0.016 0.000 0.245 100 I C 1.137 177.293 176.117 0.065 0.000 1.096 100 I CA 1.476 62.793 61.300 0.028 0.000 1.408 100 I CB -0.836 37.156 38.000 -0.013 0.000 1.092 100 I HN 0.850 nan 8.210 nan 0.000 0.423 101 E N -1.354 118.910 120.200 0.108 0.000 2.409 101 E HA 0.248 4.589 4.350 -0.016 0.000 0.280 101 E C -1.850 174.931 176.600 0.302 0.000 1.079 101 E CA -0.592 55.903 56.400 0.158 0.000 0.840 101 E CB 2.168 31.921 29.700 0.088 0.000 1.309 101 E HN -0.177 nan 8.360 nan 0.000 0.447 102 F N 3.647 123.658 119.950 0.102 0.000 2.460 102 F HA 0.578 5.096 4.527 -0.015 0.000 0.341 102 F C -1.763 174.091 175.800 0.089 0.000 1.130 102 F CA -0.746 57.330 58.000 0.126 0.000 0.962 102 F CB 0.584 39.633 39.000 0.083 0.000 1.171 102 F HN 0.321 nan 8.300 nan 0.000 0.436 103 L N 7.669 128.878 121.223 -0.025 0.000 2.370 103 L HA 0.600 4.930 4.340 -0.016 0.000 0.266 103 L C -2.383 174.404 176.870 -0.138 0.000 1.002 103 L CA -2.097 52.694 54.840 -0.082 0.000 0.818 103 L CB 2.855 44.924 42.059 0.016 0.000 1.325 103 L HN 0.404 nan 8.230 nan 0.000 0.418 104 P HA 0.209 nan 4.420 nan 0.000 0.277 104 P C -1.461 175.870 177.300 0.052 0.000 1.240 104 P CA -0.536 62.514 63.100 -0.085 0.000 0.798 104 P CB 1.029 32.669 31.700 -0.101 0.000 0.979 105 K N 2.426 122.817 120.400 -0.014 0.000 2.206 105 K HA 0.470 4.780 4.320 -0.016 0.000 0.264 105 K C -2.191 174.311 176.600 -0.162 0.000 0.967 105 K CA -1.730 54.495 56.287 -0.103 0.000 0.844 105 K CB 0.537 32.998 32.500 -0.065 0.000 1.099 105 K HN 0.371 nan 8.250 nan 0.000 0.441 106 P HA 0.107 nan 4.420 nan 0.000 0.275 106 P C -0.987 176.145 177.300 -0.282 0.000 1.228 106 P CA -0.300 62.563 63.100 -0.394 0.000 0.786 106 P CB 0.303 31.825 31.700 -0.295 0.000 0.927 107 F N -1.616 118.312 119.950 -0.035 0.000 2.470 107 F HA 0.497 5.015 4.527 -0.015 0.000 0.329 107 F C 0.503 176.289 175.800 -0.023 0.000 1.072 107 F CA -1.850 56.130 58.000 -0.033 0.000 0.989 107 F CB 0.513 39.496 39.000 -0.028 0.000 1.193 107 F HN 0.233 nan 8.300 nan 0.000 0.481 108 E N 1.914 122.255 120.200 0.235 0.000 2.351 108 E HA -0.022 4.318 4.350 -0.016 0.000 0.266 108 E C 0.524 177.248 176.600 0.207 0.000 1.031 108 E CA 0.119 56.612 56.400 0.156 0.000 0.911 108 E CB 0.564 30.316 29.700 0.086 0.000 0.986 108 E HN 0.866 nan 8.360 nan 0.000 0.446 109 E N 2.996 123.312 120.200 0.194 0.000 2.097 109 E HA -0.308 4.032 4.350 -0.016 0.000 0.196 109 E C 1.676 178.319 176.600 0.070 0.000 1.000 109 E CA 1.379 57.874 56.400 0.159 0.000 0.804 109 E CB 0.086 29.860 29.700 0.123 0.000 0.740 109 E HN 0.470 nan 8.360 nan 0.000 0.454 110 Q N 0.502 120.337 119.800 0.058 0.000 2.083 110 Q HA -0.057 4.273 4.340 -0.016 0.000 0.198 110 Q C 1.941 177.954 176.000 0.021 0.000 0.969 110 Q CA 1.634 57.459 55.803 0.037 0.000 0.838 110 Q CB -0.349 28.410 28.738 0.035 0.000 0.900 110 Q HN 0.241 nan 8.270 nan 0.000 0.436 111 A N 0.465 123.299 122.820 0.023 0.000 1.892 111 A HA -0.207 4.104 4.320 -0.016 0.000 0.218 111 A C 2.028 179.592 177.584 -0.033 0.000 1.188 111 A CA 1.771 53.813 52.037 0.008 0.000 0.631 111 A CB -1.042 17.973 19.000 0.026 0.000 0.822 111 A HN 0.489 nan 8.150 nan 0.000 0.447 112 L N -0.215 120.962 121.223 -0.076 0.000 1.994 112 L HA -0.106 4.224 4.340 -0.016 0.000 0.208 112 L C 2.340 179.128 176.870 -0.137 0.000 1.071 112 L CA 1.817 56.539 54.840 -0.197 0.000 0.745 112 L CB -0.602 41.187 42.059 -0.450 0.000 0.892 112 L HN 0.416 nan 8.230 nan 0.000 0.431 113 L N -0.362 120.821 121.223 -0.068 0.000 2.013 113 L HA -0.272 4.059 4.340 -0.016 0.000 0.212 113 L C 2.332 179.202 176.870 0.001 0.000 1.073 113 L CA 1.589 56.426 54.840 -0.004 0.000 0.753 113 L CB -1.054 41.041 42.059 0.059 0.000 0.890 113 L HN 0.323 nan 8.230 nan 0.000 0.432 114 D N 0.134 120.535 120.400 0.001 0.000 2.123 114 D HA -0.177 4.453 4.640 -0.016 0.000 0.196 114 D C 2.210 178.501 176.300 -0.015 0.000 0.992 114 D CA 1.573 55.577 54.000 0.006 0.000 0.833 114 D CB -0.099 40.707 40.800 0.010 0.000 0.954 114 D HN 0.361 nan 8.370 nan 0.000 0.455 115 A N 0.450 123.245 122.820 -0.041 0.000 1.898 115 A HA -0.102 4.209 4.320 -0.016 0.000 0.216 115 A C 2.361 179.894 177.584 -0.085 0.000 1.181 115 A CA 0.800 52.806 52.037 -0.052 0.000 0.620 115 A CB -0.693 18.270 19.000 -0.061 0.000 0.819 115 A HN 0.178 nan 8.150 nan 0.000 0.442 116 I N -0.334 120.155 120.570 -0.136 0.000 2.286 116 I HA -0.256 3.904 4.170 -0.016 0.000 0.248 116 I C 2.547 178.550 176.117 -0.189 0.000 1.115 116 I CA 1.736 62.902 61.300 -0.223 0.000 1.392 116 I CB -0.164 37.620 38.000 -0.360 0.000 1.065 116 I HN 0.576 nan 8.210 nan 0.000 0.418 117 E N 0.533 120.685 120.200 -0.080 0.000 2.047 117 E HA -0.312 4.029 4.350 -0.016 0.000 0.191 117 E C 2.184 178.790 176.600 0.010 0.000 0.987 117 E CA 1.258 57.667 56.400 0.015 0.000 0.799 117 E CB 0.007 29.755 29.700 0.080 0.000 0.752 117 E HN 0.317 nan 8.360 nan 0.000 0.449 118 Q N 0.217 120.015 119.800 -0.004 0.000 2.061 118 Q HA -0.103 4.227 4.340 -0.016 0.000 0.204 118 Q C 2.011 178.009 176.000 -0.003 0.000 0.984 118 Q CA 2.139 57.944 55.803 0.003 0.000 0.846 118 Q CB -0.881 27.857 28.738 0.001 0.000 0.902 118 Q HN 0.413 nan 8.270 nan 0.000 0.421 119 G N -0.223 108.555 108.800 -0.036 0.000 2.418 119 G HA2 -0.211 3.739 3.960 -0.016 0.000 0.217 119 G HA3 -0.211 3.739 3.960 -0.016 0.000 0.217 119 G C 1.342 176.234 174.900 -0.012 0.000 1.158 119 G CA 0.852 45.928 45.100 -0.040 0.000 0.771 119 G HN 0.366 nan 8.290 nan 0.000 0.545 120 L N -0.147 121.059 121.223 -0.029 0.000 2.046 120 L HA -0.122 4.208 4.340 -0.016 0.000 0.208 120 L C 2.933 179.908 176.870 0.175 0.000 1.077 120 L CA 1.535 56.403 54.840 0.047 0.000 0.747 120 L CB -0.368 41.698 42.059 0.012 0.000 0.896 120 L HN 0.241 nan 8.230 nan 0.000 0.432 121 Q N 0.362 120.225 119.800 0.104 0.000 2.084 121 Q HA -0.181 4.149 4.340 -0.016 0.000 0.202 121 Q C 2.123 178.167 176.000 0.073 0.000 0.978 121 Q CA 1.710 57.566 55.803 0.088 0.000 0.844 121 Q CB -0.298 28.476 28.738 0.060 0.000 0.898 121 Q HN 0.451 nan 8.270 nan 0.000 0.426 122 L N 0.414 121.673 121.223 0.060 0.000 2.201 122 L HA -0.113 4.217 4.340 -0.016 0.000 0.212 122 L C 2.396 179.307 176.870 0.067 0.000 1.105 122 L CA 1.159 56.028 54.840 0.049 0.000 0.775 122 L CB -0.468 41.610 42.059 0.031 0.000 0.913 122 L HN 0.429 nan 8.230 nan 0.000 0.440 123 N N 0.061 118.828 118.700 0.112 0.000 2.135 123 N HA -0.167 4.563 4.740 -0.016 0.000 0.186 123 N C 1.939 177.536 175.510 0.146 0.000 1.027 123 N CA 1.156 54.304 53.050 0.164 0.000 0.849 123 N CB 0.146 38.779 38.487 0.242 0.000 1.002 123 N HN 0.293 nan 8.380 nan 0.000 0.425 124 A N 1.382 124.275 122.820 0.121 0.000 1.873 124 A HA -0.202 4.108 4.320 -0.016 0.000 0.218 124 A C 2.021 179.584 177.584 -0.035 0.000 1.193 124 A CA 1.620 53.602 52.037 -0.092 0.000 0.629 124 A CB -0.746 18.201 19.000 -0.090 0.000 0.826 124 A HN 0.484 nan 8.150 nan 0.000 0.447 125 E N -1.083 119.122 120.200 0.008 0.000 2.038 125 E HA -0.225 4.116 4.350 -0.016 0.000 0.195 125 E C 2.372 178.980 176.600 0.013 0.000 1.000 125 E CA 1.339 57.745 56.400 0.009 0.000 0.803 125 E CB -0.177 29.534 29.700 0.019 0.000 0.750 125 E HN 0.570 nan 8.360 nan 0.000 0.448 126 R N 0.788 121.303 120.500 0.025 0.000 2.083 126 R HA -0.140 4.190 4.340 -0.016 0.000 0.237 126 R C 2.359 178.673 176.300 0.024 0.000 1.137 126 R CA 1.552 57.668 56.100 0.026 0.000 0.951 126 R CB 0.012 30.333 30.300 0.036 0.000 0.851 126 R HN 0.020 nan 8.270 nan 0.000 0.434 127 R N -0.155 120.359 120.500 0.024 0.000 2.096 127 R HA -0.154 4.176 4.340 -0.016 0.000 0.235 127 R C 2.439 178.742 176.300 0.004 0.000 1.127 127 R CA 1.880 57.990 56.100 0.017 0.000 0.968 127 R CB -0.132 30.174 30.300 0.011 0.000 0.861 127 R HN 0.386 nan 8.270 nan 0.000 0.440 128 Q N -0.200 119.595 119.800 -0.007 0.000 2.084 128 Q HA -0.102 4.228 4.340 -0.016 0.000 0.202 128 Q C 2.074 178.080 176.000 0.011 0.000 0.978 128 Q CA 1.679 57.480 55.803 -0.004 0.000 0.844 128 Q CB -0.111 28.621 28.738 -0.011 0.000 0.898 128 Q HN 0.355 nan 8.270 nan 0.000 0.426 129 A N 0.629 123.458 122.820 0.014 0.000 2.121 129 A HA -0.129 4.181 4.320 -0.016 0.000 0.218 129 A C 1.830 179.430 177.584 0.027 0.000 1.154 129 A CA 0.918 52.968 52.037 0.022 0.000 0.679 129 A CB -0.156 18.855 19.000 0.018 0.000 0.795 129 A HN 0.179 nan 8.150 nan 0.000 0.458 130 R N -0.714 119.801 120.500 0.025 0.000 2.075 130 R HA 0.007 4.337 4.340 -0.016 0.000 0.220 130 R C 2.004 178.323 176.300 0.032 0.000 1.118 130 R CA 1.219 57.336 56.100 0.028 0.000 0.986 130 R CB -0.228 30.086 30.300 0.025 0.000 0.884 130 R HN 0.601 nan 8.270 nan 0.000 0.439 131 E N -0.175 120.040 120.200 0.025 0.000 2.110 131 E HA -0.142 4.198 4.350 -0.016 0.000 0.193 131 E C 1.768 178.388 176.600 0.033 0.000 0.988 131 E CA 1.665 58.080 56.400 0.024 0.000 0.804 131 E CB 0.025 29.734 29.700 0.014 0.000 0.745 131 E HN 0.268 nan 8.360 nan 0.000 0.458 132 T N 0.810 115.386 114.554 0.037 0.000 2.701 132 T HA -0.187 4.153 4.350 -0.016 0.000 0.263 132 T C 1.870 176.616 174.700 0.078 0.000 1.040 132 T CA 1.048 63.179 62.100 0.051 0.000 1.147 132 T CB -0.206 68.692 68.868 0.049 0.000 0.865 132 T HN 0.153 nan 8.240 nan 0.000 0.426 133 Q N 0.326 120.178 119.800 0.086 0.000 2.135 133 Q HA -0.171 4.160 4.340 -0.016 0.000 0.204 133 Q C 1.964 178.035 176.000 0.119 0.000 0.981 133 Q CA 1.434 57.314 55.803 0.129 0.000 0.856 133 Q CB -0.111 28.686 28.738 0.098 0.000 0.902 133 Q HN 0.449 nan 8.270 nan 0.000 0.425 134 D N -0.139 120.305 120.400 0.074 0.000 2.097 134 D HA -0.160 4.471 4.640 -0.016 0.000 0.197 134 D C 1.687 178.012 176.300 0.040 0.000 0.984 134 D CA 0.949 54.981 54.000 0.054 0.000 0.826 134 D CB -0.145 40.678 40.800 0.037 0.000 0.973 134 D HN 0.208 nan 8.370 nan 0.000 0.460 135 Q N -0.166 119.657 119.800 0.038 0.000 2.124 135 Q HA -0.069 4.262 4.340 -0.016 0.000 0.202 135 Q C 2.065 178.081 176.000 0.026 0.000 0.977 135 Q CA 0.842 56.660 55.803 0.026 0.000 0.850 135 Q CB 0.030 28.783 28.738 0.025 0.000 0.901 135 Q HN 0.289 nan 8.270 nan 0.000 0.429 136 L N -0.247 121.008 121.223 0.052 0.000 2.341 136 L HA -0.057 4.273 4.340 -0.016 0.000 0.214 136 L C 1.984 178.797 176.870 -0.096 0.000 1.115 136 L CA 0.649 55.526 54.840 0.061 0.000 0.820 136 L CB -0.177 41.964 42.059 0.136 0.000 0.944 136 L HN 0.254 nan 8.230 nan 0.000 0.452 137 E N -0.049 120.088 120.200 -0.105 0.000 2.107 137 E HA -0.198 4.142 4.350 -0.016 0.000 0.191 137 E C 2.179 178.747 176.600 -0.054 0.000 0.982 137 E CA 0.818 57.134 56.400 -0.140 0.000 0.809 137 E CB 0.145 29.870 29.700 0.041 0.000 0.756 137 E HN 0.495 nan 8.360 nan 0.000 0.459 138 Q N 0.201 119.987 119.800 -0.023 0.000 2.083 138 Q HA -0.093 4.237 4.340 -0.016 0.000 0.198 138 Q C 2.301 178.272 176.000 -0.047 0.000 0.969 138 Q CA 0.886 56.676 55.803 -0.023 0.000 0.838 138 Q CB 0.061 28.791 28.738 -0.014 0.000 0.900 138 Q HN 0.285 nan 8.270 nan 0.000 0.436 139 L N -0.664 120.519 121.223 -0.067 0.000 2.017 139 L HA -0.170 4.160 4.340 -0.016 0.000 0.208 139 L C 2.118 178.844 176.870 -0.239 0.000 1.073 139 L CA 1.236 55.981 54.840 -0.157 0.000 0.745 139 L CB -0.422 41.519 42.059 -0.196 0.000 0.894 139 L HN 0.213 nan 8.230 nan 0.000 0.432 140 F N -0.217 119.607 119.950 -0.210 0.000 2.259 140 F HA -0.126 4.396 4.527 -0.009 0.000 0.298 140 F C 2.704 178.420 175.800 -0.139 0.000 1.088 140 F CA 1.090 58.963 58.000 -0.212 0.000 1.358 140 F CB -0.327 38.440 39.000 -0.389 0.000 1.040 140 F HN -0.055 nan 8.300 nan 0.000 0.505 141 S N -0.730 114.986 115.700 0.027 0.000 2.474 141 S HA -0.132 4.328 4.470 -0.016 0.000 0.235 141 S C 2.031 176.626 174.600 -0.008 0.000 0.997 141 S CA 1.108 59.317 58.200 0.016 0.000 0.949 141 S CB -0.501 62.705 63.200 0.010 0.000 0.766 141 S HN 0.434 nan 8.310 nan 0.000 0.517 142 S N 0.746 116.423 115.700 -0.039 0.000 2.603 142 S HA 0.216 4.676 4.470 -0.016 0.000 0.220 142 S C 0.377 174.948 174.600 -0.049 0.000 0.967 142 S CA -0.201 57.971 58.200 -0.046 0.000 0.920 142 S CB -0.452 62.709 63.200 -0.063 0.000 0.773 142 S HN 0.308 nan 8.310 nan 0.000 0.529 143 L N 2.713 123.908 121.223 -0.048 0.000 2.334 143 L HA 0.425 4.756 4.340 -0.016 0.000 0.277 143 L C 0.909 177.767 176.870 -0.020 0.000 1.075 143 L CA -0.761 54.053 54.840 -0.044 0.000 0.804 143 L CB 1.297 43.325 42.059 -0.051 0.000 1.174 143 L HN 0.204 nan 8.230 nan 0.000 0.438 144 T N -1.209 113.330 114.554 -0.024 0.000 2.816 144 T HA 0.200 4.541 4.350 -0.016 0.000 0.282 144 T C 1.347 176.027 174.700 -0.035 0.000 0.993 144 T CA -0.153 61.935 62.100 -0.021 0.000 0.994 144 T CB 1.438 70.299 68.868 -0.013 0.000 1.025 144 T HN 0.704 nan 8.240 nan 0.000 0.529 145 G N 0.303 109.087 108.800 -0.027 0.000 2.440 145 G HA2 -0.219 3.731 3.960 -0.016 0.000 0.218 145 G HA3 -0.219 3.731 3.960 -0.016 0.000 0.218 145 G C 1.709 176.568 174.900 -0.070 0.000 1.154 145 G CA 0.557 45.639 45.100 -0.030 0.000 0.767 145 G HN 0.773 nan 8.290 nan 0.000 0.552 146 R N 0.209 120.644 120.500 -0.108 0.000 2.080 146 R HA -0.041 4.290 4.340 -0.016 0.000 0.236 146 R C 2.652 178.725 176.300 -0.378 0.000 1.137 146 R CA 1.689 57.651 56.100 -0.230 0.000 0.943 146 R CB -0.295 29.855 30.300 -0.251 0.000 0.846 146 R HN 0.459 nan 8.270 nan 0.000 0.431 147 E N 0.033 120.028 120.200 -0.341 0.000 2.118 147 E HA -0.269 4.071 4.350 -0.016 0.000 0.195 147 E C 2.065 178.595 176.600 -0.117 0.000 0.992 147 E CA 1.087 57.340 56.400 -0.246 0.000 0.804 147 E CB -0.017 29.615 29.700 -0.114 0.000 0.741 147 E HN 0.354 nan 8.360 nan 0.000 0.458 148 Q N 0.621 120.379 119.800 -0.071 0.000 2.084 148 Q HA -0.244 4.086 4.340 -0.016 0.000 0.202 148 Q C 2.164 178.155 176.000 -0.015 0.000 0.978 148 Q CA 1.433 57.230 55.803 -0.009 0.000 0.844 148 Q CB 0.091 28.837 28.738 0.012 0.000 0.898 148 Q HN 0.350 nan 8.270 nan 0.000 0.426 149 Q N -0.738 119.034 119.800 -0.048 0.000 2.084 149 Q HA -0.153 4.177 4.340 -0.016 0.000 0.202 149 Q C 2.161 178.144 176.000 -0.028 0.000 0.978 149 Q CA 1.644 57.425 55.803 -0.035 0.000 0.844 149 Q CB 0.080 28.789 28.738 -0.048 0.000 0.898 149 Q HN 0.265 nan 8.270 nan 0.000 0.426 150 V N 0.966 120.845 119.914 -0.058 0.000 2.307 150 V HA -0.248 3.862 4.120 -0.016 0.000 0.245 150 V C 2.192 178.292 176.094 0.010 0.000 1.045 150 V CA 1.402 63.692 62.300 -0.018 0.000 1.024 150 V CB -0.574 31.241 31.823 -0.014 0.000 0.651 150 V HN 0.321 nan 8.190 nan 0.000 0.449 151 L N 0.354 121.583 121.223 0.010 0.000 1.990 151 L HA -0.276 4.055 4.340 -0.016 0.000 0.213 151 L C 2.493 179.393 176.870 0.049 0.000 1.072 151 L CA 2.091 56.956 54.840 0.041 0.000 0.755 151 L CB -0.875 41.224 42.059 0.067 0.000 0.889 151 L HN 0.377 nan 8.230 nan 0.000 0.432 152 Q N -0.913 118.911 119.800 0.041 0.000 2.135 152 Q HA -0.206 4.125 4.340 -0.016 0.000 0.204 152 Q C 2.230 178.245 176.000 0.025 0.000 0.981 152 Q CA 1.933 57.756 55.803 0.034 0.000 0.856 152 Q CB -0.248 28.505 28.738 0.025 0.000 0.902 152 Q HN 0.568 nan 8.270 nan 0.000 0.425 153 L N -0.684 120.553 121.223 0.022 0.000 2.249 153 L HA -0.056 4.274 4.340 -0.016 0.000 0.207 153 L C 2.281 179.165 176.870 0.023 0.000 1.090 153 L CA 0.778 55.630 54.840 0.020 0.000 0.802 153 L CB -0.322 41.748 42.059 0.018 0.000 0.947 153 L HN 0.171 nan 8.230 nan 0.000 0.453 154 T N 1.291 115.862 114.554 0.028 0.000 2.720 154 T HA -0.157 4.184 4.350 -0.016 0.000 0.268 154 T C 1.692 176.409 174.700 0.029 0.000 1.037 154 T CA 1.603 63.721 62.100 0.030 0.000 1.144 154 T CB -0.262 68.627 68.868 0.035 0.000 0.864 154 T HN 0.447 nan 8.240 nan 0.000 0.444 155 I N -1.300 119.289 120.570 0.033 0.000 3.550 155 I HA 0.293 4.453 4.170 -0.016 0.000 0.295 155 I C 1.749 177.875 176.117 0.016 0.000 1.291 155 I CA 0.612 61.929 61.300 0.028 0.000 1.298 155 I CB -0.162 37.862 38.000 0.040 0.000 1.026 155 I HN -0.078 nan 8.210 nan 0.000 0.491 156 R N 1.501 122.010 120.500 0.015 0.000 2.393 156 R HA 0.309 4.640 4.340 -0.016 0.000 0.244 156 R C 1.349 177.655 176.300 0.009 0.000 0.920 156 R CA 0.673 56.779 56.100 0.010 0.000 1.076 156 R CB 0.372 30.678 30.300 0.010 0.000 1.119 156 R HN 0.561 nan 8.270 nan 0.000 0.524 157 G N 0.283 109.090 108.800 0.012 0.000 2.148 157 G HA2 -0.260 3.690 3.960 -0.016 0.000 0.254 157 G HA3 -0.260 3.690 3.960 -0.016 0.000 0.254 157 G C 0.030 174.938 174.900 0.013 0.000 0.981 157 G CA -0.020 45.087 45.100 0.012 0.000 0.670 157 G HN 0.161 nan 8.290 nan 0.000 0.528 158 L N -0.060 121.173 121.223 0.015 0.000 2.461 158 L HA 0.411 4.741 4.340 -0.016 0.000 0.272 158 L C 1.282 178.163 176.870 0.018 0.000 1.197 158 L CA -0.008 54.841 54.840 0.016 0.000 0.836 158 L CB 0.865 42.934 42.059 0.017 0.000 1.105 158 L HN 0.364 nan 8.230 nan 0.000 0.477 159 M N 1.987 121.597 119.600 0.017 0.000 2.247 159 M HA 0.112 4.582 4.480 -0.016 0.000 0.326 159 M C 1.271 177.583 176.300 0.021 0.000 1.134 159 M CA -0.247 55.064 55.300 0.018 0.000 1.136 159 M CB 0.903 33.512 32.600 0.015 0.000 1.454 159 M HN 0.461 nan 8.290 nan 0.000 0.467 160 N N 1.850 120.564 118.700 0.023 0.000 2.061 160 N HA -0.208 4.522 4.740 -0.016 0.000 0.193 160 N C 1.126 176.651 175.510 0.024 0.000 1.030 160 N CA 1.587 54.654 53.050 0.027 0.000 0.856 160 N CB -0.374 38.129 38.487 0.026 0.000 1.023 160 N HN 0.551 nan 8.380 nan 0.000 0.424 161 K N 0.571 120.982 120.400 0.018 0.000 2.074 161 K HA -0.169 4.141 4.320 -0.016 0.000 0.209 161 K C 1.666 178.276 176.600 0.016 0.000 1.048 161 K CA 1.261 57.557 56.287 0.015 0.000 0.926 161 K CB 0.123 32.630 32.500 0.012 0.000 0.713 161 K HN 0.202 nan 8.250 nan 0.000 0.444 162 Q N 0.183 119.993 119.800 0.017 0.000 2.137 162 Q HA -0.063 4.267 4.340 -0.016 0.000 0.198 162 Q C 2.237 178.249 176.000 0.019 0.000 0.960 162 Q CA 1.021 56.833 55.803 0.016 0.000 0.847 162 Q CB -0.045 28.701 28.738 0.014 0.000 0.915 162 Q HN 0.449 nan 8.270 nan 0.000 0.448 163 I N 1.014 121.598 120.570 0.024 0.000 2.179 163 I HA -0.273 3.888 4.170 -0.016 0.000 0.242 163 I C 2.455 178.591 176.117 0.032 0.000 1.088 163 I CA 1.064 62.382 61.300 0.029 0.000 1.357 163 I CB -0.558 37.464 38.000 0.036 0.000 1.051 163 I HN 0.063 nan 8.210 nan 0.000 0.409 164 A N 1.180 124.020 122.820 0.033 0.000 1.873 164 A HA -0.211 4.100 4.320 -0.016 0.000 0.218 164 A C 2.447 180.047 177.584 0.026 0.000 1.193 164 A CA 2.299 54.357 52.037 0.034 0.000 0.629 164 A CB -1.583 17.433 19.000 0.026 0.000 0.826 164 A HN 0.483 nan 8.150 nan 0.000 0.447 165 G N -0.868 107.944 108.800 0.020 0.000 2.418 165 G HA2 -0.176 3.774 3.960 -0.016 0.000 0.217 165 G HA3 -0.176 3.774 3.960 -0.016 0.000 0.217 165 G C 1.413 176.322 174.900 0.016 0.000 1.158 165 G CA 0.919 46.029 45.100 0.016 0.000 0.771 165 G HN 0.537 nan 8.290 nan 0.000 0.545 166 E N 0.239 120.449 120.200 0.017 0.000 2.110 166 E HA -0.016 4.325 4.350 -0.016 0.000 0.193 166 E C 2.489 179.099 176.600 0.016 0.000 0.988 166 E CA 0.608 57.017 56.400 0.015 0.000 0.804 166 E CB -0.137 29.572 29.700 0.015 0.000 0.745 166 E HN 0.433 nan 8.360 nan 0.000 0.458 167 L N -0.623 120.613 121.223 0.021 0.000 2.529 167 L HA 0.156 4.486 4.340 -0.016 0.000 0.223 167 L C 1.139 178.023 176.870 0.024 0.000 1.113 167 L CA 0.368 55.221 54.840 0.022 0.000 0.861 167 L CB 0.061 42.138 42.059 0.030 0.000 1.012 167 L HN 0.187 nan 8.230 nan 0.000 0.461 168 G N 2.076 110.890 108.800 0.023 0.000 2.225 168 G HA2 -0.266 3.684 3.960 -0.016 0.000 0.264 168 G HA3 -0.266 3.684 3.960 -0.016 0.000 0.264 168 G C 0.107 175.023 174.900 0.027 0.000 1.060 168 G CA 0.643 45.756 45.100 0.022 0.000 0.833 168 G HN 0.467 nan 8.290 nan 0.000 0.498 169 I N -3.292 117.298 120.570 0.034 0.000 3.067 169 I HA 0.931 5.091 4.170 -0.016 0.000 0.312 169 I C 0.503 176.637 176.117 0.028 0.000 1.073 169 I CA -1.226 60.098 61.300 0.040 0.000 1.016 169 I CB 1.901 39.944 38.000 0.072 0.000 1.227 169 I HN 0.404 nan 8.210 nan 0.000 0.456 170 A N 1.626 124.456 122.820 0.017 0.000 2.332 170 A HA 0.204 4.514 4.320 -0.016 0.000 0.258 170 A C 1.051 178.640 177.584 0.008 0.000 1.087 170 A CA -0.097 51.944 52.037 0.006 0.000 0.802 170 A CB 0.513 19.509 19.000 -0.006 0.000 1.042 170 A HN 0.973 nan 8.150 nan 0.000 0.489 171 E N 0.489 120.692 120.200 0.005 0.000 2.077 171 E HA -0.138 4.202 4.350 -0.016 0.000 0.193 171 E C 1.631 178.229 176.600 -0.003 0.000 0.989 171 E CA 1.486 57.890 56.400 0.007 0.000 0.800 171 E CB -0.107 29.597 29.700 0.006 0.000 0.746 171 E HN 0.462 nan 8.360 nan 0.000 0.452 172 V N 0.968 120.871 119.914 -0.017 0.000 2.332 172 V HA -0.300 3.811 4.120 -0.016 0.000 0.248 172 V C 2.334 178.390 176.094 -0.063 0.000 1.055 172 V CA 2.249 64.528 62.300 -0.035 0.000 1.038 172 V CB -0.808 30.991 31.823 -0.039 0.000 0.651 172 V HN 0.422 nan 8.190 nan 0.000 0.450 173 T N -0.221 114.290 114.554 -0.071 0.000 2.720 173 T HA -0.190 4.150 4.350 -0.016 0.000 0.268 173 T C 1.915 176.531 174.700 -0.139 0.000 1.037 173 T CA 1.695 63.706 62.100 -0.149 0.000 1.144 173 T CB -0.316 68.499 68.868 -0.089 0.000 0.864 173 T HN 0.309 nan 8.240 nan 0.000 0.444 174 V N 1.496 121.416 119.914 0.011 0.000 2.343 174 V HA -0.182 3.928 4.120 -0.016 0.000 0.247 174 V C 2.528 178.661 176.094 0.066 0.000 1.051 174 V CA 1.791 64.146 62.300 0.092 0.000 1.036 174 V CB -0.558 31.311 31.823 0.077 0.000 0.654 174 V HN 0.453 nan 8.190 nan 0.000 0.451 175 K N -0.006 120.406 120.400 0.021 0.000 2.032 175 K HA -0.191 4.119 4.320 -0.016 0.000 0.209 175 K C 2.006 178.626 176.600 0.034 0.000 1.048 175 K CA 2.010 58.312 56.287 0.025 0.000 0.927 175 K CB -0.257 32.243 32.500 -0.001 0.000 0.712 175 K HN 0.318 nan 8.250 nan 0.000 0.441 176 V N 0.997 120.893 119.914 -0.030 0.000 2.307 176 V HA -0.241 3.870 4.120 -0.016 0.000 0.245 176 V C 2.329 178.438 176.094 0.026 0.000 1.045 176 V CA 1.869 64.144 62.300 -0.041 0.000 1.024 176 V CB -0.771 30.968 31.823 -0.140 0.000 0.651 176 V HN 0.433 nan 8.190 nan 0.000 0.449 177 H N 0.526 119.620 119.070 0.040 0.000 2.319 177 H HA -0.122 4.425 4.556 -0.016 0.000 0.297 177 H C 2.576 177.924 175.328 0.032 0.000 1.097 177 H CA 1.808 57.874 56.048 0.031 0.000 1.285 177 H CB -0.263 29.511 29.762 0.020 0.000 1.368 177 H HN 0.345 nan 8.280 nan 0.000 0.495 178 R N -0.340 120.261 120.500 0.169 0.000 2.083 178 R HA -0.143 4.187 4.340 -0.016 0.000 0.237 178 R C 2.332 178.681 176.300 0.083 0.000 1.137 178 R CA 1.038 57.199 56.100 0.101 0.000 0.951 178 R CB -0.549 29.802 30.300 0.085 0.000 0.851 178 R HN 0.512 nan 8.270 nan 0.000 0.434 179 H N 1.031 120.113 119.070 0.020 0.000 2.319 179 H HA -0.101 4.446 4.556 -0.015 0.000 0.299 179 H C 1.465 176.793 175.328 0.002 0.000 1.092 179 H CA 1.679 57.730 56.048 0.004 0.000 1.302 179 H CB 0.180 29.939 29.762 -0.005 0.000 1.373 179 H HN 0.170 nan 8.280 nan 0.000 0.497 180 N N 0.619 119.369 118.700 0.084 0.000 2.244 180 N HA -0.095 4.635 4.740 -0.016 0.000 0.183 180 N C 2.298 177.780 175.510 -0.047 0.000 1.016 180 N CA 0.833 53.898 53.050 0.026 0.000 0.866 180 N CB -0.210 38.332 38.487 0.093 0.000 0.980 180 N HN 0.439 nan 8.380 nan 0.000 0.430 181 I N 0.934 121.484 120.570 -0.033 0.000 2.179 181 I HA -0.234 3.927 4.170 -0.016 0.000 0.242 181 I C 2.141 178.182 176.117 -0.128 0.000 1.088 181 I CA 0.871 62.124 61.300 -0.079 0.000 1.357 181 I CB -0.152 37.819 38.000 -0.047 0.000 1.051 181 I HN 0.021 nan 8.210 nan 0.000 0.409 182 M N -0.025 119.500 119.600 -0.126 0.000 2.082 182 M HA -0.266 4.204 4.480 -0.016 0.000 0.258 182 M C 2.299 178.495 176.300 -0.174 0.000 1.069 182 M CA 1.883 57.096 55.300 -0.145 0.000 1.102 182 M CB -1.442 31.066 32.600 -0.153 0.000 1.336 182 M HN 0.337 nan 8.290 nan 0.000 0.404 183 Q N 0.013 119.680 119.800 -0.223 0.000 2.046 183 Q HA -0.144 4.186 4.340 -0.016 0.000 0.200 183 Q C 2.178 178.097 176.000 -0.134 0.000 0.975 183 Q CA 1.255 56.947 55.803 -0.185 0.000 0.836 183 Q CB -0.151 28.466 28.738 -0.201 0.000 0.896 183 Q HN 0.552 nan 8.270 nan 0.000 0.428 184 K N 0.487 120.807 120.400 -0.133 0.000 2.057 184 K HA -0.089 4.222 4.320 -0.016 0.000 0.207 184 K C 1.854 178.348 176.600 -0.176 0.000 1.049 184 K CA 0.952 57.158 56.287 -0.135 0.000 0.931 184 K CB -0.019 32.399 32.500 -0.136 0.000 0.714 184 K HN 0.190 nan 8.250 nan 0.000 0.440 185 L N 0.882 121.974 121.223 -0.217 0.000 2.591 185 L HA 0.032 4.362 4.340 -0.016 0.000 0.228 185 L C 0.389 177.162 176.870 -0.161 0.000 1.133 185 L CA -0.139 54.541 54.840 -0.266 0.000 0.880 185 L CB -0.509 41.327 42.059 -0.372 0.000 1.033 185 L HN 0.375 nan 8.230 nan 0.000 0.450 186 N N 1.645 120.269 118.700 -0.126 0.000 2.705 186 N HA -0.164 4.567 4.740 -0.016 0.000 0.255 186 N C -0.649 174.820 175.510 -0.068 0.000 1.008 186 N CA 0.676 53.673 53.050 -0.088 0.000 0.742 186 N CB -0.389 38.058 38.487 -0.068 0.000 0.906 186 N HN 0.253 nan 8.380 nan 0.000 0.541 187 V N -1.957 117.913 119.914 -0.072 0.000 2.823 187 V HA 0.617 4.727 4.120 -0.016 0.000 0.312 187 V C 0.866 176.934 176.094 -0.044 0.000 1.072 187 V CA -0.858 61.416 62.300 -0.043 0.000 0.937 187 V CB 2.024 33.834 31.823 -0.022 0.000 1.013 187 V HN 0.154 nan 8.190 nan 0.000 0.430 188 R N 1.697 122.182 120.500 -0.024 0.000 2.437 188 R HA 0.397 4.727 4.340 -0.016 0.000 0.257 188 R C 0.310 176.607 176.300 -0.004 0.000 0.927 188 R CA 0.596 56.684 56.100 -0.020 0.000 1.078 188 R CB 0.839 31.130 30.300 -0.016 0.000 1.161 188 R HN 0.958 nan 8.270 nan 0.000 0.529 189 S N -1.090 114.614 115.700 0.006 0.000 2.579 189 S HA 0.195 4.656 4.470 -0.016 0.000 0.272 189 S C 0.232 174.850 174.600 0.031 0.000 1.141 189 S CA -0.905 57.307 58.200 0.020 0.000 0.843 189 S CB 1.678 64.895 63.200 0.027 0.000 1.122 189 S HN 0.006 nan 8.310 nan 0.000 0.468 190 L N 1.955 123.198 121.223 0.034 0.000 2.093 190 L HA 0.206 4.536 4.340 -0.016 0.000 0.208 190 L C 2.559 179.462 176.870 0.055 0.000 1.085 190 L CA 2.490 57.353 54.840 0.039 0.000 0.755 190 L CB -1.405 40.673 42.059 0.032 0.000 0.904 190 L HN 0.988 nan 8.230 nan 0.000 0.435 191 A N -0.029 122.831 122.820 0.068 0.000 1.859 191 A HA -0.266 4.044 4.320 -0.016 0.000 0.217 191 A C 2.104 179.801 177.584 0.188 0.000 1.198 191 A CA 2.155 54.260 52.037 0.114 0.000 0.629 191 A CB -0.887 18.185 19.000 0.120 0.000 0.830 191 A HN 0.607 nan 8.150 nan 0.000 0.446 192 N N -0.437 118.347 118.700 0.141 0.000 2.244 192 N HA -0.100 4.631 4.740 -0.016 0.000 0.183 192 N C 1.558 177.150 175.510 0.136 0.000 1.016 192 N CA 1.247 54.380 53.050 0.139 0.000 0.866 192 N CB -0.568 37.952 38.487 0.055 0.000 0.980 192 N HN 0.396 nan 8.380 nan 0.000 0.430 193 L N 1.043 122.322 121.223 0.093 0.000 2.012 193 L HA -0.128 4.202 4.340 -0.016 0.000 0.210 193 L C 1.992 178.938 176.870 0.127 0.000 1.073 193 L CA 1.398 56.292 54.840 0.089 0.000 0.748 193 L CB -0.573 41.518 42.059 0.053 0.000 0.891 193 L HN -0.089 nan 8.230 nan 0.000 0.431 194 V N -0.882 119.089 119.914 0.096 0.000 2.427 194 V HA -0.279 3.832 4.120 -0.016 0.000 0.248 194 V C 2.535 178.657 176.094 0.046 0.000 1.051 194 V CA 1.682 64.014 62.300 0.053 0.000 1.048 194 V CB -0.996 30.821 31.823 -0.009 0.000 0.666 194 V HN 0.547 nan 8.190 nan 0.000 0.456 195 H N -0.657 118.450 119.070 0.062 0.000 2.290 195 H HA -0.159 4.385 4.556 -0.019 0.000 0.298 195 H C 2.289 177.669 175.328 0.087 0.000 1.087 195 H CA 2.197 58.280 56.048 0.059 0.000 1.291 195 H CB -0.137 29.654 29.762 0.047 0.000 1.369 195 H HN 0.279 nan 8.280 nan 0.000 0.492 196 L N 0.346 121.723 121.223 0.257 0.000 2.012 196 L HA -0.157 4.173 4.340 -0.016 0.000 0.210 196 L C 2.643 179.691 176.870 0.297 0.000 1.073 196 L CA 1.044 56.049 54.840 0.275 0.000 0.748 196 L CB -0.573 41.657 42.059 0.285 0.000 0.891 196 L HN -0.012 nan 8.230 nan 0.000 0.431 197 V N -0.736 119.349 119.914 0.284 0.000 2.343 197 V HA -0.286 3.825 4.120 -0.016 0.000 0.247 197 V C 2.453 178.562 176.094 0.026 0.000 1.051 197 V CA 1.919 64.306 62.300 0.145 0.000 1.036 197 V CB -0.536 31.392 31.823 0.175 0.000 0.654 197 V HN 0.489 nan 8.190 nan 0.000 0.451 198 E N -0.238 119.987 120.200 0.042 0.000 2.072 198 E HA -0.209 4.132 4.350 -0.016 0.000 0.191 198 E C 2.345 178.954 176.600 0.015 0.000 0.985 198 E CA 1.028 57.430 56.400 0.002 0.000 0.801 198 E CB -0.114 29.574 29.700 -0.020 0.000 0.750 198 E HN 0.527 nan 8.360 nan 0.000 0.452 199 K N 0.154 120.600 120.400 0.075 0.000 2.015 199 K HA -0.193 4.117 4.320 -0.016 0.000 0.216 199 K C 1.296 177.934 176.600 0.063 0.000 1.052 199 K CA 1.184 57.523 56.287 0.086 0.000 0.937 199 K CB -0.390 32.192 32.500 0.136 0.000 0.719 199 K HN 0.051 nan 8.250 nan 0.000 0.446 200 Y N 0.000 120.243 120.300 -0.095 0.000 2.660 200 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 200 Y CA 0.000 57.984 58.100 -0.193 0.000 1.940 200 Y CB 0.000 38.169 38.460 -0.485 0.000 1.050 200 Y HN 0.000 nan 8.280 nan 0.000 0.758