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 2h6r_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVIVINYKTY NESIGNRGLE IAKIAEKVSE ESGITIGVAP QFVDLRMIVE DATA SEQUENCE NVNIPVYAQH IDNINPGSHT GHILAEAIKD CGCKGTLINH SEKRMLLADI DATA SEQUENCE EAVINKCKNL GLETIVCTNN INTSKAVAAL SPDCIAVEPP XXXXXXXXXX DATA SEQUENCE XXXPEVVEGT VRAVKEINKD VKVLCGAGIS KGEDVKAALD LGAEGVLLAS DATA SEQUENCE GVVKAKNVEE AIRELIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 V N 2.622 122.548 119.914 0.020 0.000 2.735 2 V HA 0.634 4.754 4.120 -0.000 0.000 0.310 2 V C -1.458 174.649 176.094 0.021 0.000 1.061 2 V CA -0.672 61.645 62.300 0.028 0.000 0.913 2 V CB 2.352 34.194 31.823 0.032 0.000 1.005 2 V HN 0.176 nan 8.190 nan 0.000 0.428 3 I N 6.698 127.288 120.570 0.033 0.000 2.447 3 I HA 0.476 4.645 4.170 -0.000 0.000 0.287 3 I C -0.391 175.751 176.117 0.043 0.000 1.023 3 I CA -0.630 60.688 61.300 0.030 0.000 1.083 3 I CB 1.762 39.783 38.000 0.034 0.000 1.245 3 I HN 0.264 nan 8.210 nan 0.000 0.434 4 V N 7.227 127.153 119.914 0.021 0.000 2.384 4 V HA 0.469 4.589 4.120 -0.000 0.000 0.287 4 V C 0.167 176.300 176.094 0.065 0.000 1.020 4 V CA -0.522 61.792 62.300 0.023 0.000 0.850 4 V CB 2.063 33.831 31.823 -0.091 0.000 0.987 4 V HN 0.434 nan 8.190 nan 0.000 0.436 5 I N 4.491 125.138 120.570 0.128 0.000 2.307 5 I HA 0.317 4.486 4.170 -0.000 0.000 0.289 5 I C 0.194 176.477 176.117 0.276 0.000 1.021 5 I CA -0.254 61.151 61.300 0.177 0.000 1.224 5 I CB 1.018 39.141 38.000 0.206 0.000 1.376 5 I HN 0.519 nan 8.210 nan 0.000 0.470 6 N N 5.043 123.870 118.700 0.211 0.000 2.458 6 N HA 0.099 4.838 4.740 -0.000 0.000 0.270 6 N C 0.188 175.902 175.510 0.341 0.000 1.102 6 N CA 0.195 53.381 53.050 0.225 0.000 0.967 6 N CB 0.643 39.206 38.487 0.126 0.000 1.078 6 N HN 0.300 nan 8.380 nan 0.000 0.471 7 Y N 3.268 123.583 120.300 0.026 0.000 2.490 7 Y HA 0.135 4.684 4.550 -0.000 0.000 0.285 7 Y C 1.478 177.381 175.900 0.004 0.000 1.117 7 Y CA 0.105 58.243 58.100 0.065 0.000 1.262 7 Y CB -0.151 38.314 38.460 0.008 0.000 1.043 7 Y HN 0.574 nan 8.280 nan 0.000 0.553 8 K N -0.596 119.816 120.400 0.020 0.000 1.692 8 K HA -0.305 4.015 4.320 -0.000 0.000 0.132 8 K C 0.551 177.011 176.600 -0.234 0.000 1.028 8 K CA 2.315 58.471 56.287 -0.220 0.000 0.304 8 K CB -1.673 30.566 32.500 -0.434 0.000 0.686 8 K HN 0.364 nan 8.250 nan 0.000 0.815 9 T N -2.139 112.162 114.554 -0.421 0.000 3.672 9 T HA 0.384 4.733 4.350 -0.000 0.000 0.296 9 T C -0.412 174.148 174.700 -0.233 0.000 0.979 9 T CA -0.593 61.358 62.100 -0.248 0.000 1.013 9 T CB -0.390 68.365 68.868 -0.187 0.000 1.184 9 T HN 0.321 nan 8.240 nan 0.000 0.477 10 Y N 1.487 121.779 120.300 -0.013 0.000 2.326 10 Y HA 0.335 4.884 4.550 -0.000 0.000 0.333 10 Y C 1.864 177.753 175.900 -0.018 0.000 1.240 10 Y CA -0.547 57.538 58.100 -0.025 0.000 1.365 10 Y CB 0.469 38.898 38.460 -0.051 0.000 1.289 10 Y HN 0.123 nan 8.280 nan 0.000 0.548 11 N N 0.794 119.588 118.700 0.156 0.000 2.244 11 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 11 N C 0.908 176.454 175.510 0.060 0.000 1.016 11 N CA 0.921 54.019 53.050 0.080 0.000 0.866 11 N CB 0.089 38.610 38.487 0.057 0.000 0.980 11 N HN 0.652 nan 8.380 nan 0.000 0.430 12 E N 0.662 120.892 120.200 0.050 0.000 2.365 12 E HA 0.014 4.363 4.350 -0.000 0.000 0.188 12 E C 0.281 176.868 176.600 -0.023 0.000 1.102 12 E CA 0.324 56.722 56.400 -0.003 0.000 0.927 12 E CB 0.100 29.770 29.700 -0.050 0.000 1.073 12 E HN 0.319 nan 8.360 nan 0.000 0.467 13 S N -0.487 115.231 115.700 0.030 0.000 2.893 13 S HA 0.237 4.707 4.470 -0.000 0.000 0.258 13 S C 0.487 175.173 174.600 0.144 0.000 1.034 13 S CA -0.594 57.625 58.200 0.031 0.000 1.167 13 S CB 0.153 63.354 63.200 0.001 0.000 1.137 13 S HN 0.047 nan 8.310 nan 0.000 0.650 14 I N 3.421 124.048 120.570 0.095 0.000 2.441 14 I HA 0.467 4.637 4.170 -0.000 0.000 0.287 14 I C 1.694 177.856 176.117 0.076 0.000 1.049 14 I CA 1.217 62.568 61.300 0.085 0.000 1.381 14 I CB -0.137 37.898 38.000 0.058 0.000 1.409 14 I HN 0.537 nan 8.210 nan 0.000 0.523 15 G N 6.971 115.816 108.800 0.074 0.000 2.622 15 G HA2 -0.416 3.543 3.960 -0.000 0.000 0.307 15 G HA3 -0.416 3.543 3.960 -0.000 0.000 0.307 15 G C 0.853 175.792 174.900 0.065 0.000 1.226 15 G CA 0.920 46.056 45.100 0.059 0.000 0.997 15 G HN 0.629 nan 8.290 nan 0.000 0.551 16 N N 0.537 119.266 118.700 0.048 0.000 2.364 16 N HA 0.004 4.743 4.740 -0.000 0.000 0.183 16 N C 2.254 177.794 175.510 0.050 0.000 1.022 16 N CA 1.507 54.584 53.050 0.045 0.000 0.883 16 N CB -0.134 38.371 38.487 0.031 0.000 0.965 16 N HN 0.537 nan 8.380 nan 0.000 0.438 17 R N -0.293 120.237 120.500 0.049 0.000 2.092 17 R HA 0.028 4.368 4.340 -0.000 0.000 0.231 17 R C 2.203 178.535 176.300 0.053 0.000 1.119 17 R CA 1.265 57.386 56.100 0.036 0.000 0.970 17 R CB -0.341 29.973 30.300 0.024 0.000 0.864 17 R HN 0.259 nan 8.270 nan 0.000 0.440 18 G N 0.182 109.055 108.800 0.122 0.000 2.572 18 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.216 18 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.216 18 G C 1.305 176.378 174.900 0.289 0.000 1.133 18 G CA -0.115 45.156 45.100 0.287 0.000 0.791 18 G HN 0.185 nan 8.290 nan 0.000 0.538 19 L N -0.128 121.184 121.223 0.149 0.000 2.109 19 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 19 L C 2.615 179.535 176.870 0.083 0.000 1.086 19 L CA 0.889 55.789 54.840 0.099 0.000 0.760 19 L CB -0.020 42.075 42.059 0.059 0.000 0.910 19 L HN 0.096 nan 8.230 nan 0.000 0.437 20 E N 0.175 120.414 120.200 0.065 0.000 2.150 20 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 20 E C 2.193 178.818 176.600 0.042 0.000 0.985 20 E CA 1.064 57.489 56.400 0.041 0.000 0.814 20 E CB 0.036 29.749 29.700 0.022 0.000 0.752 20 E HN 0.591 nan 8.360 nan 0.000 0.466 21 I N 0.558 121.162 120.570 0.056 0.000 2.546 21 I HA -0.144 4.025 4.170 -0.000 0.000 0.255 21 I C 2.346 178.528 176.117 0.109 0.000 1.163 21 I CA 0.689 62.014 61.300 0.042 0.000 1.457 21 I CB -0.522 37.448 38.000 -0.050 0.000 1.092 21 I HN -0.046 nan 8.210 nan 0.000 0.434 22 A N 2.452 125.365 122.820 0.156 0.000 1.872 22 A HA -0.176 4.143 4.320 -0.000 0.000 0.214 22 A C 2.333 179.961 177.584 0.073 0.000 1.187 22 A CA 1.397 53.514 52.037 0.133 0.000 0.614 22 A CB -0.429 18.635 19.000 0.107 0.000 0.826 22 A HN 0.451 nan 8.150 nan 0.000 0.442 23 K N -0.510 119.922 120.400 0.055 0.000 2.283 23 K HA 0.019 4.338 4.320 -0.000 0.000 0.202 23 K C 1.509 178.127 176.600 0.030 0.000 1.048 23 K CA 1.005 57.313 56.287 0.035 0.000 0.948 23 K CB -0.274 32.242 32.500 0.027 0.000 0.742 23 K HN 0.352 nan 8.250 nan 0.000 0.458 24 I N 2.039 122.629 120.570 0.033 0.000 2.353 24 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 24 I C 2.511 178.644 176.117 0.026 0.000 1.119 24 I CA 1.060 62.374 61.300 0.022 0.000 1.417 24 I CB -1.117 36.891 38.000 0.014 0.000 1.078 24 I HN 0.192 nan 8.210 nan 0.000 0.421 25 A N 0.004 122.848 122.820 0.040 0.000 2.014 25 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 25 A C 2.314 179.921 177.584 0.039 0.000 1.163 25 A CA 1.169 53.233 52.037 0.045 0.000 0.652 25 A CB -0.474 18.568 19.000 0.071 0.000 0.808 25 A HN 0.468 nan 8.150 nan 0.000 0.449 26 E N 0.146 120.368 120.200 0.036 0.000 2.107 26 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 26 E C 2.350 178.963 176.600 0.020 0.000 0.982 26 E CA 1.338 57.754 56.400 0.027 0.000 0.809 26 E CB -0.164 29.550 29.700 0.023 0.000 0.756 26 E HN 0.547 nan 8.360 nan 0.000 0.459 27 K N 0.710 121.121 120.400 0.019 0.000 2.026 27 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 27 K C 2.141 178.749 176.600 0.013 0.000 1.048 27 K CA 1.573 57.869 56.287 0.014 0.000 0.929 27 K CB -1.543 30.964 32.500 0.012 0.000 0.713 27 K HN 0.229 nan 8.250 nan 0.000 0.439 28 V N -1.780 118.143 119.914 0.015 0.000 3.217 28 V HA -0.026 4.094 4.120 -0.000 0.000 0.264 28 V C 2.241 178.344 176.094 0.015 0.000 1.135 28 V CA 1.894 64.202 62.300 0.013 0.000 1.142 28 V CB -0.249 31.582 31.823 0.013 0.000 0.754 28 V HN 0.490 nan 8.190 nan 0.000 0.484 29 S N 0.558 116.269 115.700 0.019 0.000 2.357 29 S HA -0.084 4.385 4.470 -0.000 0.000 0.221 29 S C 1.556 176.166 174.600 0.016 0.000 1.031 29 S CA 1.395 59.607 58.200 0.020 0.000 0.982 29 S CB -0.272 62.943 63.200 0.024 0.000 0.853 29 S HN 0.796 nan 8.310 nan 0.000 0.458 30 E N 0.415 120.623 120.200 0.013 0.000 2.598 30 E HA 0.190 4.540 4.350 -0.000 0.000 0.233 30 E C 0.296 176.901 176.600 0.009 0.000 1.173 30 E CA -0.092 56.314 56.400 0.011 0.000 1.473 30 E CB 0.261 29.966 29.700 0.009 0.000 1.398 30 E HN 0.569 nan 8.360 nan 0.000 0.431 31 E N -0.758 119.448 120.200 0.009 0.000 2.633 31 E HA -0.002 4.348 4.350 -0.000 0.000 0.222 31 E C 1.063 177.667 176.600 0.007 0.000 0.899 31 E CA 0.489 56.894 56.400 0.007 0.000 1.292 31 E CB 0.509 30.213 29.700 0.007 0.000 1.257 31 E HN 0.229 nan 8.360 nan 0.000 0.626 32 S N -1.839 113.866 115.700 0.009 0.000 2.619 32 S HA 0.400 4.869 4.470 -0.000 0.000 0.238 32 S C 1.588 176.194 174.600 0.009 0.000 1.068 32 S CA 0.573 58.778 58.200 0.009 0.000 0.926 32 S CB 1.210 64.415 63.200 0.009 0.000 0.864 32 S HN 0.388 nan 8.310 nan 0.000 0.493 33 G N 1.508 110.314 108.800 0.011 0.000 2.254 33 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.225 33 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.225 33 G C -0.006 174.903 174.900 0.014 0.000 1.003 33 G CA -0.023 45.083 45.100 0.011 0.000 0.622 33 G HN 0.459 nan 8.290 nan 0.000 0.507 34 I N 3.425 124.004 120.570 0.016 0.000 2.533 34 I HA 0.240 4.410 4.170 -0.000 0.000 0.284 34 I C 1.318 177.450 176.117 0.025 0.000 1.109 34 I CA 0.595 61.907 61.300 0.019 0.000 1.412 34 I CB 0.276 38.287 38.000 0.018 0.000 1.396 34 I HN 0.380 nan 8.210 nan 0.000 0.543 35 T N 5.751 120.323 114.554 0.030 0.000 2.779 35 T HA 0.525 4.875 4.350 -0.000 0.000 0.296 35 T C -0.148 174.583 174.700 0.051 0.000 0.938 35 T CA -0.514 61.609 62.100 0.039 0.000 1.119 35 T CB 1.117 70.010 68.868 0.042 0.000 0.891 35 T HN 0.481 nan 8.240 nan 0.000 0.526 36 I N 2.714 123.318 120.570 0.056 0.000 2.474 36 I HA 0.720 4.890 4.170 -0.000 0.000 0.294 36 I C 0.246 176.422 176.117 0.099 0.000 1.005 36 I CA -0.649 60.694 61.300 0.071 0.000 1.113 36 I CB 1.450 39.486 38.000 0.059 0.000 1.289 36 I HN 0.869 nan 8.210 nan 0.000 0.436 37 G N 5.842 114.727 108.800 0.141 0.000 2.568 37 G HA2 0.694 4.654 3.960 -0.000 0.000 0.313 37 G HA3 0.694 4.654 3.960 -0.000 0.000 0.313 37 G C -1.196 173.822 174.900 0.197 0.000 1.227 37 G CA -0.551 44.675 45.100 0.210 0.000 0.979 37 G HN 0.700 nan 8.290 nan 0.000 0.486 38 V N -3.362 116.667 119.914 0.192 0.000 3.040 38 V HA 0.905 5.025 4.120 -0.000 0.000 0.312 38 V C -0.159 175.961 176.094 0.042 0.000 1.115 38 V CA -0.932 61.439 62.300 0.118 0.000 0.998 38 V CB 1.731 33.562 31.823 0.014 0.000 1.042 38 V HN 1.584 nan 8.190 nan 0.000 0.433 39 A N 3.295 126.072 122.820 -0.072 0.000 2.978 39 A HA 0.865 5.185 4.320 -0.000 0.000 0.341 39 A C -2.694 174.673 177.584 -0.361 0.000 1.105 39 A CA -1.614 50.360 52.037 -0.106 0.000 0.819 39 A CB 0.087 19.091 19.000 0.008 0.000 1.080 39 A HN 0.725 nan 8.150 nan 0.000 0.476 40 P HA 0.210 nan 4.420 nan 0.000 0.275 40 P C -0.046 177.039 177.300 -0.358 0.000 1.266 40 P CA -0.268 62.440 63.100 -0.653 0.000 0.793 40 P CB 0.511 31.867 31.700 -0.573 0.000 1.074 41 Q N -0.479 119.179 119.800 -0.237 0.000 2.368 41 Q HA 0.164 4.504 4.340 -0.000 0.000 0.237 41 Q C 0.857 176.702 176.000 -0.258 0.000 0.987 41 Q CA -0.018 55.612 55.803 -0.289 0.000 0.896 41 Q CB 0.028 28.710 28.738 -0.094 0.000 1.241 41 Q HN 0.370 nan 8.270 nan 0.000 0.485 42 F N 0.163 120.110 119.950 -0.006 0.000 2.147 42 F HA -0.260 4.267 4.527 -0.000 0.000 0.301 42 F C 2.008 177.805 175.800 -0.006 0.000 1.084 42 F CA 1.147 59.144 58.000 -0.005 0.000 1.268 42 F CB -0.483 38.522 39.000 0.007 0.000 1.009 42 F HN 0.449 nan 8.300 nan 0.000 0.486 43 V N -3.229 116.782 119.914 0.162 0.000 3.041 43 V HA -0.068 4.052 4.120 -0.000 0.000 0.260 43 V C 0.914 177.037 176.094 0.048 0.000 1.105 43 V CA 1.562 63.919 62.300 0.096 0.000 1.125 43 V CB -0.442 31.430 31.823 0.083 0.000 0.730 43 V HN 0.147 nan 8.190 nan 0.000 0.479 44 D N -0.150 120.260 120.400 0.017 0.000 2.369 44 D HA 0.261 4.901 4.640 -0.000 0.000 0.211 44 D C 1.889 178.165 176.300 -0.040 0.000 1.077 44 D CA 0.176 54.173 54.000 -0.006 0.000 0.842 44 D CB 0.439 41.236 40.800 -0.005 0.000 0.947 44 D HN 0.396 nan 8.370 nan 0.000 0.509 45 L N 1.297 122.495 121.223 -0.041 0.000 1.933 45 L HA -0.208 4.132 4.340 -0.000 0.000 0.220 45 L C 2.500 179.344 176.870 -0.043 0.000 1.078 45 L CA 1.657 56.463 54.840 -0.056 0.000 0.773 45 L CB -0.497 41.553 42.059 -0.016 0.000 0.890 45 L HN 0.098 nan 8.230 nan 0.000 0.434 46 R N 0.256 120.747 120.500 -0.016 0.000 2.328 46 R HA -0.172 4.168 4.340 -0.000 0.000 0.207 46 R C 1.938 178.229 176.300 -0.015 0.000 1.056 46 R CA 1.260 57.351 56.100 -0.016 0.000 1.016 46 R CB -0.529 29.770 30.300 -0.003 0.000 0.872 46 R HN 0.505 nan 8.270 nan 0.000 0.471 47 M N 0.726 120.318 119.600 -0.013 0.000 2.193 47 M HA -0.053 4.427 4.480 -0.000 0.000 0.265 47 M C 1.300 177.593 176.300 -0.011 0.000 1.071 47 M CA 1.500 56.797 55.300 -0.006 0.000 1.140 47 M CB 0.116 32.718 32.600 0.003 0.000 1.369 47 M HN 0.137 nan 8.290 nan 0.000 0.423 48 I N 0.017 120.571 120.570 -0.026 0.000 2.500 48 I HA -0.137 4.033 4.170 -0.000 0.000 0.252 48 I C 2.211 178.307 176.117 -0.035 0.000 1.142 48 I CA 0.705 61.988 61.300 -0.029 0.000 1.451 48 I CB -0.637 37.329 38.000 -0.057 0.000 1.093 48 I HN 0.098 nan 8.210 nan 0.000 0.430 49 V N 0.494 120.381 119.914 -0.045 0.000 2.407 49 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 49 V C 2.240 178.315 176.094 -0.031 0.000 1.055 49 V CA 1.821 64.092 62.300 -0.047 0.000 1.049 49 V CB -0.771 31.020 31.823 -0.053 0.000 0.662 49 V HN 0.474 nan 8.190 nan 0.000 0.455 50 E N 0.048 120.235 120.200 -0.022 0.000 2.216 50 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 50 E C 1.745 178.339 176.600 -0.010 0.000 0.988 50 E CA 0.895 57.287 56.400 -0.014 0.000 0.834 50 E CB -0.080 29.615 29.700 -0.009 0.000 0.772 50 E HN 0.623 nan 8.360 nan 0.000 0.479 51 N N 0.145 118.841 118.700 -0.008 0.000 2.482 51 N HA 0.032 4.772 4.740 -0.000 0.000 0.179 51 N C 0.190 175.700 175.510 -0.001 0.000 1.039 51 N CA 0.382 53.431 53.050 -0.002 0.000 0.884 51 N CB 0.996 39.486 38.487 0.004 0.000 1.113 51 N HN -0.088 nan 8.380 nan 0.000 0.440 52 V N 1.951 121.862 119.914 -0.005 0.000 2.547 52 V HA 0.259 4.379 4.120 -0.000 0.000 0.299 52 V C 0.023 176.110 176.094 -0.011 0.000 1.040 52 V CA -0.893 61.406 62.300 -0.002 0.000 0.913 52 V CB 1.798 33.625 31.823 0.006 0.000 0.992 52 V HN 0.077 nan 8.190 nan 0.000 0.449 53 N N 3.481 122.177 118.700 -0.007 0.000 3.301 53 N HA 0.490 5.230 4.740 -0.000 0.000 0.289 53 N C -0.919 174.584 175.510 -0.011 0.000 1.343 53 N CA -0.345 52.697 53.050 -0.012 0.000 1.136 53 N CB -0.279 38.204 38.487 -0.007 0.000 1.402 53 N HN 0.666 nan 8.380 nan 0.000 0.516 54 I N -2.617 117.941 120.570 -0.019 0.000 2.994 54 I HA 0.648 4.817 4.170 -0.000 0.000 0.306 54 I C -2.788 173.298 176.117 -0.051 0.000 1.195 54 I CA -2.847 58.445 61.300 -0.013 0.000 1.001 54 I CB 0.886 38.895 38.000 0.014 0.000 1.244 54 I HN -0.044 nan 8.210 nan 0.000 0.437 55 P HA 0.221 nan 4.420 nan 0.000 0.261 55 P C -0.894 176.252 177.300 -0.258 0.000 1.203 55 P CA 0.093 63.085 63.100 -0.179 0.000 0.767 55 P CB 0.379 32.060 31.700 -0.032 0.000 0.785 56 V N 5.954 125.632 119.914 -0.392 0.000 2.398 56 V HA 0.344 4.463 4.120 -0.000 0.000 0.286 56 V C -0.373 175.450 176.094 -0.453 0.000 1.026 56 V CA -0.399 61.722 62.300 -0.297 0.000 0.868 56 V CB 0.442 32.150 31.823 -0.193 0.000 0.982 56 V HN 0.395 nan 8.190 nan 0.000 0.443 57 Y N 2.108 122.357 120.300 -0.085 0.000 2.468 57 Y HA 0.757 5.307 4.550 -0.000 0.000 0.342 57 Y C 0.530 176.373 175.900 -0.095 0.000 1.021 57 Y CA -0.769 57.293 58.100 -0.064 0.000 1.079 57 Y CB 1.752 40.188 38.460 -0.039 0.000 1.226 57 Y HN 0.707 nan 8.280 nan 0.000 0.460 58 A N 1.424 124.304 122.820 0.100 0.000 2.322 58 A HA 0.266 4.586 4.320 -0.000 0.000 0.269 58 A C 0.524 178.107 177.584 -0.003 0.000 1.094 58 A CA -0.513 51.537 52.037 0.021 0.000 0.807 58 A CB 0.566 19.643 19.000 0.129 0.000 1.047 58 A HN 0.971 nan 8.150 nan 0.000 0.487 59 Q N -0.727 118.958 119.800 -0.191 0.000 2.424 59 Q HA 0.081 4.421 4.340 -0.000 0.000 0.204 59 Q C -0.327 175.772 176.000 0.166 0.000 0.933 59 Q CA 0.898 56.624 55.803 -0.128 0.000 0.929 59 Q CB 0.145 28.662 28.738 -0.370 0.000 1.037 59 Q HN 0.812 nan 8.270 nan 0.000 0.511 60 H N -1.388 117.826 119.070 0.239 0.000 3.020 60 H HA 0.395 4.951 4.556 -0.000 0.000 0.303 60 H C -2.026 173.482 175.328 0.300 0.000 1.332 60 H CA -0.638 55.590 56.048 0.300 0.000 1.282 60 H CB 0.754 30.727 29.762 0.353 0.000 1.928 60 H HN -0.038 nan 8.280 nan 0.000 0.519 61 I N 3.633 123.762 120.570 -0.735 0.000 2.534 61 I HA 0.179 4.348 4.170 -0.000 0.000 0.286 61 I C -0.836 174.888 176.117 -0.655 0.000 1.094 61 I CA -0.804 60.188 61.300 -0.512 0.000 1.055 61 I CB 1.745 39.642 38.000 -0.173 0.000 1.225 61 I HN 0.548 nan 8.210 nan 0.000 0.435 62 D N 4.160 124.295 120.400 -0.442 0.000 2.372 62 D HA 0.006 4.646 4.640 -0.000 0.000 0.243 62 D C 0.166 176.403 176.300 -0.105 0.000 1.121 62 D CA 0.184 54.100 54.000 -0.140 0.000 0.898 62 D CB 1.071 41.907 40.800 0.060 0.000 1.202 62 D HN 0.374 nan 8.370 nan 0.000 0.428 63 N N 2.254 120.921 118.700 -0.056 0.000 2.739 63 N HA 0.171 4.911 4.740 -0.000 0.000 0.266 63 N C -0.873 174.558 175.510 -0.131 0.000 1.168 63 N CA -0.163 52.846 53.050 -0.068 0.000 1.055 63 N CB -0.637 37.833 38.487 -0.029 0.000 1.393 63 N HN 0.349 nan 8.380 nan 0.000 0.514 64 I N -1.431 119.033 120.570 -0.177 0.000 2.894 64 I HA 0.580 4.749 4.170 -0.000 0.000 0.302 64 I C -0.947 175.083 176.117 -0.145 0.000 1.188 64 I CA -1.160 59.956 61.300 -0.306 0.000 1.014 64 I CB 2.029 39.627 38.000 -0.671 0.000 1.242 64 I HN -0.041 nan 8.210 nan 0.000 0.430 65 N N 3.026 121.691 118.700 -0.058 0.000 2.443 65 N HA 0.453 5.193 4.740 -0.000 0.000 0.295 65 N C -2.619 172.943 175.510 0.087 0.000 1.076 65 N CA -1.391 51.672 53.050 0.022 0.000 0.919 65 N CB 1.409 39.918 38.487 0.036 0.000 1.176 65 N HN 0.433 nan 8.380 nan 0.000 0.487 66 P HA 0.039 nan 4.420 nan 0.000 0.255 66 P C 0.214 177.544 177.300 0.051 0.000 1.173 66 P CA 0.563 63.695 63.100 0.054 0.000 0.780 66 P CB 0.105 31.818 31.700 0.022 0.000 0.758 67 G N 1.479 110.312 108.800 0.055 0.000 2.725 67 G HA2 0.150 4.110 3.960 -0.000 0.000 0.098 67 G HA3 0.150 4.110 3.960 -0.000 0.000 0.098 67 G C -1.021 173.789 174.900 -0.149 0.000 1.188 67 G CA -0.372 44.697 45.100 -0.051 0.000 1.237 67 G HN 0.190 nan 8.290 nan 0.000 0.596 68 S N 1.787 117.269 115.700 -0.363 0.000 2.835 68 S HA 0.559 5.028 4.470 -0.000 0.000 0.286 68 S C -1.060 173.140 174.600 -0.666 0.000 1.194 68 S CA -0.360 57.615 58.200 -0.375 0.000 1.031 68 S CB -0.206 62.827 63.200 -0.279 0.000 1.216 68 S HN 0.447 nan 8.310 nan 0.000 0.502 69 H N 1.617 120.630 119.070 -0.095 0.000 2.808 69 H HA 0.184 4.740 4.556 -0.000 0.000 0.268 69 H C -0.471 174.870 175.328 0.022 0.000 1.306 69 H CA -0.505 55.437 56.048 -0.178 0.000 1.565 69 H CB 0.471 30.019 29.762 -0.357 0.000 1.632 69 H HN 0.294 nan 8.280 nan 0.000 0.525 70 T N 0.644 115.293 114.554 0.160 0.000 2.870 70 T HA 0.291 4.640 4.350 -0.000 0.000 0.300 70 T C 1.331 176.180 174.700 0.247 0.000 0.989 70 T CA 0.837 63.032 62.100 0.157 0.000 1.139 70 T CB 0.792 69.709 68.868 0.081 0.000 0.920 70 T HN 0.858 nan 8.240 nan 0.000 0.537 71 G N 2.291 111.165 108.800 0.123 0.000 2.143 71 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.248 71 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.248 71 G C -0.167 174.663 174.900 -0.118 0.000 0.991 71 G CA -0.004 45.094 45.100 -0.002 0.000 0.689 71 G HN 0.846 nan 8.290 nan 0.000 0.522 72 H N -1.332 117.711 119.070 -0.045 0.000 2.616 72 H HA 0.699 5.255 4.556 -0.000 0.000 0.353 72 H C -0.038 175.206 175.328 -0.139 0.000 1.170 72 H CA -0.945 55.056 56.048 -0.077 0.000 1.212 72 H CB 1.151 30.886 29.762 -0.045 0.000 1.653 72 H HN 0.091 nan 8.280 nan 0.000 0.537 73 I N 2.501 123.017 120.570 -0.090 0.000 2.301 73 I HA 0.033 4.202 4.170 -0.000 0.000 0.292 73 I C -0.550 175.511 176.117 -0.093 0.000 1.046 73 I CA -0.065 61.123 61.300 -0.186 0.000 1.282 73 I CB 0.380 38.172 38.000 -0.346 0.000 1.409 73 I HN 0.278 nan 8.210 nan 0.000 0.484 74 L N 6.805 127.996 121.223 -0.053 0.000 2.305 74 L HA 0.425 4.764 4.340 -0.000 0.000 0.281 74 L C 1.346 178.198 176.870 -0.030 0.000 1.085 74 L CA -0.008 54.812 54.840 -0.034 0.000 0.813 74 L CB 1.480 43.535 42.059 -0.006 0.000 1.157 74 L HN 0.768 nan 8.230 nan 0.000 0.436 75 A N 4.393 127.193 122.820 -0.034 0.000 1.883 75 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 75 A C 1.667 179.247 177.584 -0.008 0.000 1.186 75 A CA 1.780 53.804 52.037 -0.022 0.000 0.624 75 A CB -0.278 18.707 19.000 -0.025 0.000 0.822 75 A HN 0.873 nan 8.150 nan 0.000 0.444 76 E N -0.174 120.022 120.200 -0.007 0.000 2.338 76 E HA 0.080 4.430 4.350 -0.000 0.000 0.197 76 E C 1.984 178.584 176.600 0.001 0.000 1.007 76 E CA 0.921 57.320 56.400 -0.002 0.000 0.849 76 E CB -0.301 29.398 29.700 -0.001 0.000 0.774 76 E HN 0.618 nan 8.360 nan 0.000 0.506 77 A N 0.419 123.240 122.820 0.002 0.000 1.970 77 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 77 A C 1.797 179.391 177.584 0.016 0.000 1.170 77 A CA 0.667 52.709 52.037 0.008 0.000 0.645 77 A CB -0.136 18.867 19.000 0.006 0.000 0.816 77 A HN 0.103 nan 8.150 nan 0.000 0.447 78 I N 0.207 120.789 120.570 0.019 0.000 2.252 78 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 78 I C 2.222 178.344 176.117 0.008 0.000 1.102 78 I CA 1.255 62.574 61.300 0.031 0.000 1.385 78 I CB -1.036 36.989 38.000 0.040 0.000 1.064 78 I HN 0.251 nan 8.210 nan 0.000 0.414 79 K N 0.579 120.980 120.400 0.001 0.000 2.211 79 K HA -0.211 4.109 4.320 -0.000 0.000 0.203 79 K C 1.532 178.126 176.600 -0.010 0.000 1.050 79 K CA 1.272 57.554 56.287 -0.009 0.000 0.945 79 K CB -0.136 32.360 32.500 -0.007 0.000 0.732 79 K HN 0.256 nan 8.250 nan 0.000 0.451 80 D N -0.336 120.062 120.400 -0.004 0.000 2.219 80 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 80 D C 1.528 177.825 176.300 -0.006 0.000 0.970 80 D CA 0.816 54.814 54.000 -0.004 0.000 0.851 80 D CB 0.141 40.941 40.800 0.001 0.000 0.943 80 D HN 0.189 nan 8.370 nan 0.000 0.488 81 C N -0.910 118.387 119.300 -0.006 0.000 2.464 81 C HA 0.385 4.844 4.460 -0.000 0.000 0.278 81 C C 1.968 176.943 174.990 -0.025 0.000 1.375 81 C CA 0.652 59.664 59.018 -0.010 0.000 1.761 81 C CB -0.790 26.948 27.740 -0.004 0.000 1.944 81 C HN 0.611 nan 8.230 nan 0.000 0.509 82 G N -1.053 107.728 108.800 -0.032 0.000 2.138 82 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.193 82 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.193 82 G C -0.032 174.823 174.900 -0.075 0.000 0.998 82 G CA -0.104 44.969 45.100 -0.046 0.000 0.668 82 G HN 0.483 nan 8.290 nan 0.000 0.516 83 C N 0.335 119.587 119.300 -0.079 0.000 2.652 83 C HA 0.453 4.913 4.460 -0.000 0.000 0.412 83 C C 2.077 176.969 174.990 -0.163 0.000 1.294 83 C CA 0.604 59.542 59.018 -0.132 0.000 2.127 83 C CB 1.325 29.008 27.740 -0.095 0.000 2.691 83 C HN 0.638 nan 8.230 nan 0.000 0.615 84 K N 0.918 121.137 120.400 -0.302 0.000 2.186 84 K HA 0.201 4.520 4.320 -0.000 0.000 0.202 84 K C 0.967 177.455 176.600 -0.186 0.000 1.052 84 K CA 1.373 57.485 56.287 -0.291 0.000 0.965 84 K CB 0.051 32.283 32.500 -0.447 0.000 0.746 84 K HN 0.969 nan 8.250 nan 0.000 0.457 85 G N -1.392 107.294 108.800 -0.189 0.000 2.694 85 G HA2 0.284 4.243 3.960 -0.000 0.000 0.246 85 G HA3 0.284 4.243 3.960 -0.000 0.000 0.246 85 G C -1.311 173.738 174.900 0.249 0.000 1.205 85 G CA -0.085 45.111 45.100 0.160 0.000 0.891 85 G HN 0.055 nan 8.290 nan 0.000 0.515 86 T N -1.207 113.540 114.554 0.323 0.000 2.830 86 T HA 0.536 4.885 4.350 -0.000 0.000 0.322 86 T C -2.052 172.723 174.700 0.125 0.000 1.501 86 T CA -0.379 61.843 62.100 0.204 0.000 1.036 86 T CB 1.488 70.427 68.868 0.119 0.000 1.379 86 T HN 0.466 nan 8.240 nan 0.000 0.493 87 L N 4.319 125.599 121.223 0.096 0.000 2.295 87 L HA 0.767 5.107 4.340 -0.000 0.000 0.285 87 L C -0.078 176.867 176.870 0.124 0.000 1.035 87 L CA -0.479 54.403 54.840 0.070 0.000 0.806 87 L CB 1.380 43.475 42.059 0.059 0.000 1.214 87 L HN 0.623 nan 8.230 nan 0.000 0.426 88 I N -0.638 120.001 120.570 0.116 0.000 2.969 88 I HA 0.460 4.629 4.170 -0.000 0.000 0.307 88 I C 0.178 176.374 176.117 0.131 0.000 1.149 88 I CA -0.976 60.416 61.300 0.153 0.000 1.008 88 I CB 1.986 40.051 38.000 0.109 0.000 1.232 88 I HN 0.720 nan 8.210 nan 0.000 0.435 89 N N 2.288 121.076 118.700 0.148 0.000 2.740 89 N HA -0.227 4.512 4.740 -0.000 0.000 0.248 89 N C -0.436 175.125 175.510 0.085 0.000 1.062 89 N CA 0.358 53.466 53.050 0.096 0.000 0.704 89 N CB -0.728 37.793 38.487 0.056 0.000 0.968 89 N HN 0.844 nan 8.380 nan 0.000 0.547 90 H N 0.500 119.587 119.070 0.030 0.000 2.615 90 H HA 0.076 4.632 4.556 -0.000 0.000 0.363 90 H C 1.217 176.546 175.328 0.001 0.000 1.148 90 H CA 1.143 57.198 56.048 0.012 0.000 1.401 90 H CB 1.701 31.470 29.762 0.011 0.000 1.461 90 H HN 0.250 nan 8.280 nan 0.000 0.588 91 S N 2.349 117.953 115.700 -0.160 0.000 2.440 91 S HA -0.151 4.319 4.470 -0.000 0.000 0.240 91 S C 1.366 176.058 174.600 0.154 0.000 1.014 91 S CA 1.812 60.009 58.200 -0.005 0.000 0.980 91 S CB 0.023 63.169 63.200 -0.090 0.000 0.775 91 S HN 0.718 nan 8.310 nan 0.000 0.499 92 E N -0.448 119.981 120.200 0.382 0.000 2.364 92 E HA 0.153 4.503 4.350 -0.000 0.000 0.196 92 E C 0.437 177.067 176.600 0.050 0.000 0.990 92 E CA 0.324 56.815 56.400 0.152 0.000 0.886 92 E CB 0.393 30.121 29.700 0.047 0.000 0.866 92 E HN 0.097 nan 8.360 nan 0.000 0.493 93 K N 1.135 121.580 120.400 0.075 0.000 2.992 93 K HA 0.206 4.525 4.320 -0.000 0.000 0.178 93 K C -1.428 175.181 176.600 0.015 0.000 1.122 93 K CA -0.120 56.153 56.287 -0.023 0.000 0.926 93 K CB 0.253 32.687 32.500 -0.110 0.000 1.121 93 K HN -0.166 nan 8.250 nan 0.000 0.610 94 R N 2.550 123.061 120.500 0.019 0.000 2.340 94 R HA 0.424 4.763 4.340 -0.000 0.000 0.300 94 R C 0.148 176.464 176.300 0.027 0.000 1.069 94 R CA -0.148 55.970 56.100 0.030 0.000 0.984 94 R CB 1.031 31.343 30.300 0.020 0.000 1.003 94 R HN 0.349 nan 8.270 nan 0.000 0.459 95 M N 2.260 121.892 119.600 0.053 0.000 2.753 95 M HA 0.391 4.871 4.480 -0.000 0.000 0.299 95 M C -0.026 176.300 176.300 0.045 0.000 1.219 95 M CA -0.985 54.353 55.300 0.064 0.000 0.900 95 M CB 1.210 33.878 32.600 0.113 0.000 1.628 95 M HN 0.285 nan 8.290 nan 0.000 0.502 96 L N 0.877 122.125 121.223 0.043 0.000 2.472 96 L HA 0.097 4.436 4.340 -0.000 0.000 0.260 96 L C 1.381 178.268 176.870 0.028 0.000 1.209 96 L CA -0.172 54.686 54.840 0.030 0.000 0.817 96 L CB 0.226 42.302 42.059 0.028 0.000 1.106 96 L HN 0.720 nan 8.230 nan 0.000 0.479 97 L N 1.323 122.558 121.223 0.020 0.000 2.017 97 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 97 L C 2.488 179.368 176.870 0.016 0.000 1.073 97 L CA 1.737 56.587 54.840 0.017 0.000 0.745 97 L CB -0.152 41.914 42.059 0.012 0.000 0.894 97 L HN 0.909 nan 8.230 nan 0.000 0.432 98 A N -0.844 121.985 122.820 0.015 0.000 2.067 98 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 98 A C 1.645 179.237 177.584 0.013 0.000 1.158 98 A CA 1.784 53.828 52.037 0.012 0.000 0.661 98 A CB -0.469 18.537 19.000 0.010 0.000 0.801 98 A HN 0.478 nan 8.150 nan 0.000 0.452 99 D N 0.092 120.503 120.400 0.020 0.000 2.123 99 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 99 D C 1.936 178.250 176.300 0.023 0.000 0.976 99 D CA 1.529 55.543 54.000 0.023 0.000 0.831 99 D CB -0.306 40.519 40.800 0.041 0.000 0.974 99 D HN 0.677 nan 8.370 nan 0.000 0.469 100 I N -1.181 119.407 120.570 0.031 0.000 2.546 100 I HA -0.057 4.113 4.170 -0.000 0.000 0.255 100 I C 2.029 178.157 176.117 0.018 0.000 1.163 100 I CA 1.190 62.508 61.300 0.030 0.000 1.457 100 I CB -0.116 37.906 38.000 0.037 0.000 1.092 100 I HN -0.156 nan 8.210 nan 0.000 0.434 101 E N 2.249 122.458 120.200 0.014 0.000 2.106 101 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 101 E C 2.189 178.793 176.600 0.006 0.000 0.984 101 E CA 1.504 57.910 56.400 0.010 0.000 0.806 101 E CB 0.065 29.770 29.700 0.009 0.000 0.750 101 E HN 0.637 nan 8.360 nan 0.000 0.458 102 A N 0.425 123.247 122.820 0.003 0.000 1.970 102 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 102 A C 2.459 180.040 177.584 -0.006 0.000 1.170 102 A CA 0.916 52.952 52.037 -0.003 0.000 0.645 102 A CB -0.298 18.698 19.000 -0.007 0.000 0.816 102 A HN 0.165 nan 8.150 nan 0.000 0.447 103 V N -0.144 119.767 119.914 -0.005 0.000 2.358 103 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 103 V C 2.328 178.422 176.094 -0.001 0.000 1.047 103 V CA 1.812 64.105 62.300 -0.011 0.000 1.035 103 V CB -0.620 31.195 31.823 -0.013 0.000 0.658 103 V HN 0.492 nan 8.190 nan 0.000 0.452 104 I N 0.601 121.175 120.570 0.007 0.000 2.286 104 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 104 I C 2.160 178.282 176.117 0.008 0.000 1.115 104 I CA 1.540 62.846 61.300 0.011 0.000 1.392 104 I CB -0.856 37.152 38.000 0.013 0.000 1.065 104 I HN 0.350 nan 8.210 nan 0.000 0.418 105 N N 0.046 118.749 118.700 0.005 0.000 2.142 105 N HA -0.184 4.555 4.740 -0.000 0.000 0.186 105 N C 1.771 177.282 175.510 0.001 0.000 1.023 105 N CA 0.964 54.016 53.050 0.003 0.000 0.852 105 N CB -0.010 38.478 38.487 0.001 0.000 0.998 105 N HN 0.352 nan 8.380 nan 0.000 0.424 106 K N 0.401 120.799 120.400 -0.002 0.000 2.097 106 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 106 K C 2.159 178.759 176.600 -0.001 0.000 1.049 106 K CA 0.926 57.210 56.287 -0.005 0.000 0.933 106 K CB -0.077 32.416 32.500 -0.013 0.000 0.717 106 K HN 0.289 nan 8.250 nan 0.000 0.442 107 C N 1.393 120.695 119.300 0.003 0.000 2.435 107 C HA -0.059 4.401 4.460 -0.000 0.000 0.279 107 C C 2.567 177.564 174.990 0.012 0.000 1.321 107 C CA 0.676 59.701 59.018 0.011 0.000 1.752 107 C CB -0.556 27.197 27.740 0.021 0.000 1.959 107 C HN 0.525 nan 8.230 nan 0.000 0.500 108 K N 0.825 121.232 120.400 0.011 0.000 2.217 108 K HA -0.073 4.246 4.320 -0.000 0.000 0.202 108 K C 1.523 178.128 176.600 0.007 0.000 1.051 108 K CA 1.388 57.681 56.287 0.011 0.000 0.952 108 K CB -0.341 32.165 32.500 0.010 0.000 0.736 108 K HN 0.403 nan 8.250 nan 0.000 0.453 109 N N 0.517 119.220 118.700 0.004 0.000 2.463 109 N HA 0.019 4.759 4.740 -0.000 0.000 0.181 109 N C 1.332 176.843 175.510 0.002 0.000 1.078 109 N CA 0.651 53.703 53.050 0.002 0.000 0.902 109 N CB 0.285 38.772 38.487 0.001 0.000 0.970 109 N HN 0.294 nan 8.380 nan 0.000 0.451 110 L N -1.576 119.649 121.223 0.002 0.000 2.642 110 L HA 0.263 4.603 4.340 -0.000 0.000 0.233 110 L C 1.301 178.171 176.870 0.001 0.000 1.077 110 L CA 0.362 55.202 54.840 0.001 0.000 0.879 110 L CB 0.496 42.555 42.059 -0.000 0.000 1.151 110 L HN 0.113 nan 8.230 nan 0.000 0.495 111 G N 0.546 109.349 108.800 0.005 0.000 2.179 111 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.220 111 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.220 111 G C 0.163 175.068 174.900 0.009 0.000 0.990 111 G CA -0.447 44.656 45.100 0.005 0.000 0.646 111 G HN 0.114 nan 8.290 nan 0.000 0.517 112 L N 2.145 123.376 121.223 0.013 0.000 2.410 112 L HA 0.415 4.754 4.340 -0.000 0.000 0.273 112 L C 1.121 178.023 176.870 0.052 0.000 1.144 112 L CA -0.435 54.419 54.840 0.024 0.000 0.863 112 L CB 0.637 42.711 42.059 0.025 0.000 1.140 112 L HN 0.525 nan 8.230 nan 0.000 0.463 113 E N 1.738 121.989 120.200 0.085 0.000 2.354 113 E HA 0.278 4.627 4.350 -0.000 0.000 0.269 113 E C -0.623 176.058 176.600 0.136 0.000 1.036 113 E CA -0.800 55.669 56.400 0.115 0.000 0.876 113 E CB 0.913 30.706 29.700 0.155 0.000 1.009 113 E HN 0.558 nan 8.360 nan 0.000 0.416 114 T N 0.997 115.601 114.554 0.083 0.000 2.749 114 T HA 0.488 4.838 4.350 -0.000 0.000 0.287 114 T C 0.134 174.847 174.700 0.021 0.000 0.970 114 T CA -0.830 61.304 62.100 0.057 0.000 0.980 114 T CB 0.224 69.115 68.868 0.038 0.000 0.924 114 T HN 0.479 nan 8.240 nan 0.000 0.456 115 I N 3.850 124.417 120.570 -0.005 0.000 2.557 115 I HA 0.257 4.427 4.170 -0.000 0.000 0.277 115 I C 0.119 176.226 176.117 -0.018 0.000 1.106 115 I CA -1.074 60.192 61.300 -0.056 0.000 1.180 115 I CB 1.260 39.154 38.000 -0.177 0.000 1.392 115 I HN 0.473 nan 8.210 nan 0.000 0.506 116 V N 5.789 125.701 119.914 -0.003 0.000 2.455 116 V HA 0.228 4.348 4.120 -0.000 0.000 0.273 116 V C 0.372 176.463 176.094 -0.005 0.000 1.045 116 V CA -0.151 62.156 62.300 0.011 0.000 0.976 116 V CB 0.735 32.566 31.823 0.014 0.000 0.993 116 V HN 0.766 nan 8.190 nan 0.000 0.475 117 C N 5.478 124.776 119.300 -0.004 0.000 2.605 117 C HA 0.629 5.089 4.460 -0.000 0.000 0.404 117 C C 0.691 175.650 174.990 -0.051 0.000 1.284 117 C CA -0.083 58.905 59.018 -0.050 0.000 2.199 117 C CB 0.520 28.194 27.740 -0.110 0.000 2.647 117 C HN 1.014 nan 8.230 nan 0.000 0.604 118 T N 0.188 114.703 114.554 -0.065 0.000 2.883 118 T HA 0.405 4.754 4.350 -0.000 0.000 0.296 118 T C 0.492 175.155 174.700 -0.061 0.000 1.117 118 T CA -0.535 61.536 62.100 -0.049 0.000 1.006 118 T CB 1.055 69.904 68.868 -0.031 0.000 1.191 118 T HN 0.888 nan 8.240 nan 0.000 0.508 119 N N 1.568 120.241 118.700 -0.046 0.000 2.460 119 N HA 0.231 4.971 4.740 -0.000 0.000 0.193 119 N C 0.356 175.848 175.510 -0.030 0.000 1.080 119 N CA -0.317 52.706 53.050 -0.044 0.000 0.869 119 N CB 0.369 38.833 38.487 -0.039 0.000 1.201 119 N HN 0.419 nan 8.380 nan 0.000 0.457 120 N N -0.224 118.462 118.700 -0.023 0.000 2.457 120 N HA 0.314 5.054 4.740 -0.000 0.000 0.290 120 N C 0.542 176.043 175.510 -0.015 0.000 1.232 120 N CA -0.782 52.258 53.050 -0.016 0.000 0.852 120 N CB 2.093 40.573 38.487 -0.012 0.000 1.313 120 N HN 0.057 nan 8.380 nan 0.000 0.522 121 I N -1.176 119.387 120.570 -0.012 0.000 2.716 121 I HA 0.006 4.176 4.170 -0.000 0.000 0.259 121 I C 0.554 176.666 176.117 -0.008 0.000 1.172 121 I CA 1.318 62.612 61.300 -0.010 0.000 1.478 121 I CB -0.294 37.701 38.000 -0.008 0.000 1.104 121 I HN 0.424 nan 8.210 nan 0.000 0.439 122 N N 2.021 120.717 118.700 -0.007 0.000 2.270 122 N HA -0.113 4.627 4.740 -0.000 0.000 0.181 122 N C 1.891 177.398 175.510 -0.005 0.000 1.016 122 N CA 2.184 55.231 53.050 -0.005 0.000 0.870 122 N CB -0.349 38.136 38.487 -0.004 0.000 0.979 122 N HN 0.605 nan 8.380 nan 0.000 0.431 123 T N -2.521 112.029 114.554 -0.007 0.000 3.067 123 T HA 0.153 4.502 4.350 -0.000 0.000 0.261 123 T C 2.023 176.718 174.700 -0.007 0.000 1.110 123 T CA 0.488 62.584 62.100 -0.007 0.000 1.113 123 T CB -0.007 68.855 68.868 -0.009 0.000 0.917 123 T HN -0.074 nan 8.240 nan 0.000 0.499 124 S N 2.450 118.144 115.700 -0.009 0.000 2.357 124 S HA -0.025 4.444 4.470 -0.000 0.000 0.221 124 S C 1.989 176.585 174.600 -0.006 0.000 1.031 124 S CA 1.151 59.346 58.200 -0.010 0.000 0.982 124 S CB -0.211 62.982 63.200 -0.011 0.000 0.853 124 S HN 0.841 nan 8.310 nan 0.000 0.458 125 K N 1.548 121.945 120.400 -0.005 0.000 2.432 125 K HA 0.270 4.590 4.320 -0.000 0.000 0.196 125 K C 1.882 178.481 176.600 -0.002 0.000 1.038 125 K CA 0.847 57.132 56.287 -0.003 0.000 0.986 125 K CB -0.155 32.343 32.500 -0.003 0.000 0.782 125 K HN 0.254 nan 8.250 nan 0.000 0.485 126 A N 1.623 124.442 122.820 -0.002 0.000 1.874 126 A HA -0.012 4.308 4.320 -0.000 0.000 0.214 126 A C 2.278 179.863 177.584 0.001 0.000 1.189 126 A CA 1.082 53.119 52.037 0.000 0.000 0.615 126 A CB -0.488 18.512 19.000 0.000 0.000 0.830 126 A HN 0.120 nan 8.150 nan 0.000 0.443 127 V N 0.014 119.929 119.914 0.001 0.000 2.871 127 V HA -0.098 4.022 4.120 -0.000 0.000 0.256 127 V C 2.848 178.943 176.094 0.002 0.000 1.082 127 V CA 1.305 63.606 62.300 0.003 0.000 1.105 127 V CB -1.109 30.716 31.823 0.002 0.000 0.713 127 V HN 0.564 nan 8.190 nan 0.000 0.473 128 A N 0.409 123.230 122.820 0.001 0.000 2.076 128 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 128 A C 2.345 179.931 177.584 0.002 0.000 1.160 128 A CA 1.831 53.869 52.037 0.001 0.000 0.653 128 A CB -0.444 18.555 19.000 -0.001 0.000 0.801 128 A HN 0.566 nan 8.150 nan 0.000 0.455 129 A N -0.936 121.886 122.820 0.002 0.000 2.016 129 A HA 0.206 4.525 4.320 -0.000 0.000 0.217 129 A C 1.722 179.308 177.584 0.004 0.000 1.162 129 A CA 1.063 53.102 52.037 0.003 0.000 0.662 129 A CB -0.306 18.696 19.000 0.003 0.000 0.812 129 A HN 0.377 nan 8.150 nan 0.000 0.450 130 L N -0.174 121.052 121.223 0.005 0.000 2.478 130 L HA 0.083 4.423 4.340 -0.000 0.000 0.223 130 L C 0.689 177.563 176.870 0.007 0.000 1.140 130 L CA 0.939 55.783 54.840 0.006 0.000 0.842 130 L CB -0.648 41.415 42.059 0.008 0.000 0.953 130 L HN 0.289 nan 8.230 nan 0.000 0.452 131 S N -0.494 115.209 115.700 0.006 0.000 3.727 131 S HA -0.085 4.385 4.470 -0.000 0.000 0.444 131 S C -1.936 172.670 174.600 0.009 0.000 0.867 131 S CA 0.024 58.228 58.200 0.007 0.000 1.324 131 S CB -1.421 61.783 63.200 0.007 0.000 0.890 131 S HN 0.327 nan 8.310 nan 0.000 0.599 132 P HA 0.463 nan 4.420 nan 0.000 0.297 132 P C 0.459 177.767 177.300 0.013 0.000 1.307 132 P CA -0.434 62.673 63.100 0.012 0.000 0.773 132 P CB 0.909 32.615 31.700 0.010 0.000 1.265 133 D N -1.142 119.268 120.400 0.017 0.000 2.201 133 D HA 0.066 4.706 4.640 -0.000 0.000 0.209 133 D C 0.175 176.481 176.300 0.009 0.000 0.961 133 D CA 1.140 55.152 54.000 0.020 0.000 0.861 133 D CB 0.123 40.945 40.800 0.037 0.000 0.997 133 D HN 0.293 nan 8.370 nan 0.000 0.486 134 C N 0.465 119.764 119.300 -0.002 0.000 3.086 134 C HA 0.645 5.104 4.460 -0.000 0.000 0.311 134 C C -0.604 174.373 174.990 -0.022 0.000 1.260 134 C CA -1.018 57.989 59.018 -0.018 0.000 1.426 134 C CB 2.418 30.134 27.740 -0.040 0.000 1.826 134 C HN 0.207 nan 8.230 nan 0.000 0.474 135 I N 2.118 122.673 120.570 -0.024 0.000 2.512 135 I HA 0.665 4.835 4.170 -0.000 0.000 0.287 135 I C -0.345 175.754 176.117 -0.031 0.000 1.069 135 I CA -0.081 61.205 61.300 -0.024 0.000 1.056 135 I CB 1.216 39.206 38.000 -0.016 0.000 1.229 135 I HN 0.851 nan 8.210 nan 0.000 0.429 136 A N 7.520 130.317 122.820 -0.038 0.000 2.274 136 A HA 0.703 5.023 4.320 -0.000 0.000 0.309 136 A C -0.767 176.786 177.584 -0.051 0.000 1.226 136 A CA -0.437 51.574 52.037 -0.044 0.000 0.853 136 A CB 0.980 19.952 19.000 -0.047 0.000 1.146 136 A HN 0.492 nan 8.150 nan 0.000 0.518 137 V N 2.876 122.764 119.914 -0.044 0.000 2.539 137 V HA 0.380 4.500 4.120 -0.000 0.000 0.292 137 V C 0.386 176.448 176.094 -0.053 0.000 1.045 137 V CA -0.524 61.749 62.300 -0.045 0.000 0.945 137 V CB 1.228 33.032 31.823 -0.031 0.000 0.993 137 V HN 1.031 nan 8.190 nan 0.000 0.464 138 E N 3.445 123.608 120.200 -0.061 0.000 2.568 138 E HA 0.465 4.815 4.350 -0.000 0.000 0.242 138 E C -2.387 174.190 176.600 -0.037 0.000 0.945 138 E CA -1.790 54.573 56.400 -0.061 0.000 0.918 138 E CB 0.761 30.401 29.700 -0.099 0.000 1.386 138 E HN 0.524 nan 8.360 nan 0.000 0.426 139 P HA -0.030 nan 4.420 nan 0.000 0.270 139 P C -2.128 175.162 177.300 -0.016 0.000 1.216 139 P CA -0.459 62.631 63.100 -0.017 0.000 0.788 139 P CB -0.809 30.885 31.700 -0.010 0.000 0.883 155 E N -0.622 119.576 120.200 -0.004 0.000 3.562 155 E HA -0.248 4.101 4.350 -0.000 0.000 0.298 155 E C -0.300 176.297 176.600 -0.004 0.000 0.830 155 E CA 1.497 57.894 56.400 -0.004 0.000 1.013 155 E CB -1.988 27.710 29.700 -0.003 0.000 1.510 155 E HN 0.089 nan 8.360 nan 0.000 0.463 156 V N 1.572 121.483 119.914 -0.004 0.000 3.611 156 V HA -0.038 4.082 4.120 -0.000 0.000 0.281 156 V C 2.206 178.297 176.094 -0.005 0.000 1.247 156 V CA 0.876 63.173 62.300 -0.004 0.000 1.198 156 V CB -0.218 31.603 31.823 -0.004 0.000 0.977 156 V HN 0.517 nan 8.190 nan 0.000 0.445 157 V N -1.859 118.051 119.914 -0.006 0.000 3.078 157 V HA -0.061 4.059 4.120 -0.000 0.000 0.265 157 V C 2.408 178.498 176.094 -0.007 0.000 1.122 157 V CA 1.699 63.994 62.300 -0.008 0.000 1.141 157 V CB -1.450 30.367 31.823 -0.009 0.000 0.735 157 V HN 0.618 nan 8.190 nan 0.000 0.498 158 E N 1.641 121.837 120.200 -0.006 0.000 2.274 158 E HA 0.025 4.375 4.350 -0.000 0.000 0.194 158 E C 2.177 178.775 176.600 -0.005 0.000 0.996 158 E CA 1.196 57.593 56.400 -0.005 0.000 0.840 158 E CB -1.154 28.544 29.700 -0.004 0.000 0.772 158 E HN 0.753 nan 8.360 nan 0.000 0.491 159 G N 0.031 108.828 108.800 -0.005 0.000 2.471 159 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.219 159 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.219 159 G C 1.847 176.743 174.900 -0.005 0.000 1.125 159 G CA 1.523 46.620 45.100 -0.005 0.000 0.775 159 G HN 0.487 nan 8.290 nan 0.000 0.548 160 T N 0.473 115.023 114.554 -0.007 0.000 2.942 160 T HA -0.011 4.338 4.350 -0.000 0.000 0.265 160 T C 2.552 177.248 174.700 -0.007 0.000 1.062 160 T CA 0.821 62.916 62.100 -0.008 0.000 1.139 160 T CB 0.047 68.908 68.868 -0.011 0.000 0.883 160 T HN 0.082 nan 8.240 nan 0.000 0.468 161 V N 2.740 122.650 119.914 -0.006 0.000 2.379 161 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 161 V C 2.651 178.743 176.094 -0.004 0.000 1.044 161 V CA 1.835 64.132 62.300 -0.005 0.000 1.036 161 V CB -0.633 31.187 31.823 -0.005 0.000 0.664 161 V HN 0.524 nan 8.190 nan 0.000 0.453 162 R N 1.357 121.855 120.500 -0.003 0.000 2.148 162 R HA 0.045 4.384 4.340 -0.000 0.000 0.223 162 R C 2.101 178.400 176.300 -0.003 0.000 1.088 162 R CA 1.409 57.507 56.100 -0.003 0.000 0.985 162 R CB -0.564 29.734 30.300 -0.002 0.000 0.880 162 R HN 0.373 nan 8.270 nan 0.000 0.451 163 A N 1.264 124.082 122.820 -0.003 0.000 1.929 163 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 163 A C 2.263 179.845 177.584 -0.003 0.000 1.176 163 A CA 1.139 53.174 52.037 -0.003 0.000 0.628 163 A CB -0.259 18.739 19.000 -0.004 0.000 0.816 163 A HN 0.166 nan 8.150 nan 0.000 0.444 164 V N 0.897 120.809 119.914 -0.003 0.000 2.667 164 V HA -0.185 3.934 4.120 -0.000 0.000 0.252 164 V C 2.520 178.613 176.094 -0.002 0.000 1.065 164 V CA 1.997 64.295 62.300 -0.003 0.000 1.083 164 V CB -0.563 31.257 31.823 -0.004 0.000 0.692 164 V HN 0.680 nan 8.190 nan 0.000 0.468 165 K N 0.539 120.938 120.400 -0.002 0.000 2.001 165 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 165 K C 2.002 178.602 176.600 -0.000 0.000 1.048 165 K CA 1.688 57.974 56.287 -0.001 0.000 0.932 165 K CB -0.253 32.246 32.500 -0.001 0.000 0.715 165 K HN 0.372 nan 8.250 nan 0.000 0.437 166 E N 0.778 120.977 120.200 -0.001 0.000 2.114 166 E HA -0.214 4.135 4.350 -0.000 0.000 0.199 166 E C 2.143 178.743 176.600 0.000 0.000 1.008 166 E CA 1.396 57.796 56.400 -0.000 0.000 0.810 166 E CB -0.322 29.378 29.700 -0.001 0.000 0.739 166 E HN 0.380 nan 8.360 nan 0.000 0.456 167 I N -0.020 120.550 120.570 0.000 0.000 2.296 167 I HA -0.073 4.097 4.170 -0.000 0.000 0.242 167 I C 0.696 176.813 176.117 0.001 0.000 1.087 167 I CA 0.724 62.024 61.300 0.001 0.000 1.393 167 I CB -0.106 37.895 38.000 0.000 0.000 1.093 167 I HN -0.054 nan 8.210 nan 0.000 0.421 168 N N -0.109 118.592 118.700 0.001 0.000 2.599 168 N HA 0.183 4.923 4.740 -0.000 0.000 0.283 168 N C -0.106 175.405 175.510 0.002 0.000 1.160 168 N CA -0.368 52.683 53.050 0.002 0.000 0.869 168 N CB 0.832 39.321 38.487 0.003 0.000 1.448 168 N HN 0.089 nan 8.380 nan 0.000 0.535 169 K N 0.990 121.391 120.400 0.002 0.000 2.627 169 K HA 0.209 4.529 4.320 -0.000 0.000 0.212 169 K C -0.530 176.072 176.600 0.003 0.000 1.041 169 K CA 0.127 56.415 56.287 0.002 0.000 1.205 169 K CB 0.366 32.867 32.500 0.002 0.000 0.936 169 K HN 0.362 nan 8.250 nan 0.000 0.489 170 D N 0.648 121.050 120.400 0.004 0.000 2.449 170 D HA 0.041 4.681 4.640 -0.000 0.000 0.210 170 D C -0.187 176.116 176.300 0.005 0.000 1.094 170 D CA 0.053 54.056 54.000 0.005 0.000 0.846 170 D CB 0.845 41.649 40.800 0.006 0.000 1.003 170 D HN 0.012 nan 8.370 nan 0.000 0.504 171 V N 2.324 122.240 119.914 0.004 0.000 2.488 171 V HA 0.080 4.200 4.120 -0.000 0.000 0.277 171 V C 0.751 176.845 176.094 0.000 0.000 1.046 171 V CA -0.433 61.869 62.300 0.003 0.000 0.986 171 V CB 1.346 33.170 31.823 0.001 0.000 0.989 171 V HN -0.164 nan 8.190 nan 0.000 0.475 172 K N 3.560 123.960 120.400 -0.001 0.000 2.379 172 K HA 0.331 4.650 4.320 -0.000 0.000 0.284 172 K C -0.638 175.956 176.600 -0.009 0.000 1.044 172 K CA -0.255 56.030 56.287 -0.004 0.000 0.974 172 K CB 1.267 33.765 32.500 -0.004 0.000 0.962 172 K HN 0.483 nan 8.250 nan 0.000 0.474 173 V N 6.073 125.982 119.914 -0.009 0.000 2.432 173 V HA 0.291 4.411 4.120 -0.000 0.000 0.275 173 V C 0.126 176.211 176.094 -0.015 0.000 1.043 173 V CA -0.644 61.648 62.300 -0.012 0.000 0.925 173 V CB 0.772 32.589 31.823 -0.010 0.000 0.985 173 V HN 0.550 nan 8.190 nan 0.000 0.466 174 L N 4.366 125.576 121.223 -0.021 0.000 2.346 174 L HA 0.572 4.912 4.340 -0.000 0.000 0.274 174 L C -0.311 176.546 176.870 -0.022 0.000 1.007 174 L CA -0.379 54.447 54.840 -0.023 0.000 0.818 174 L CB 1.945 43.984 42.059 -0.034 0.000 1.284 174 L HN 0.651 nan 8.230 nan 0.000 0.424 175 C N 1.843 121.133 119.300 -0.017 0.000 2.273 175 C HA 0.742 5.202 4.460 -0.000 0.000 0.328 175 C C 0.973 175.955 174.990 -0.013 0.000 1.275 175 C CA -0.186 58.823 59.018 -0.015 0.000 1.704 175 C CB -0.176 27.558 27.740 -0.010 0.000 2.326 175 C HN 0.980 nan 8.230 nan 0.000 0.517 176 G N 4.181 112.970 108.800 -0.018 0.000 4.828 176 G HA2 0.650 4.610 3.960 -0.000 0.000 0.294 176 G HA3 0.650 4.610 3.960 -0.000 0.000 0.294 176 G C -0.305 174.591 174.900 -0.007 0.000 1.288 176 G CA 0.555 45.650 45.100 -0.009 0.000 0.987 176 G HN 1.428 nan 8.290 nan 0.000 0.587 177 A N -0.848 121.969 122.820 -0.005 0.000 2.555 177 A HA 0.724 5.043 4.320 -0.000 0.000 0.297 177 A C 0.664 178.247 177.584 -0.002 0.000 1.060 177 A CA 0.186 52.221 52.037 -0.003 0.000 0.710 177 A CB 0.690 19.683 19.000 -0.011 0.000 1.282 177 A HN 1.921 nan 8.150 nan 0.000 0.399 178 G N 0.502 109.303 108.800 0.001 0.000 2.272 178 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.280 178 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.280 178 G C -0.214 174.685 174.900 -0.002 0.000 1.067 178 G CA 0.697 45.796 45.100 -0.001 0.000 0.902 178 G HN 1.222 nan 8.290 nan 0.000 0.500 179 I N -0.163 120.407 120.570 -0.000 0.000 2.447 179 I HA 0.532 4.702 4.170 -0.000 0.000 0.287 179 I C 0.716 176.831 176.117 -0.004 0.000 1.023 179 I CA -0.154 61.145 61.300 -0.001 0.000 1.083 179 I CB 1.938 39.938 38.000 0.000 0.000 1.245 179 I HN 0.123 nan 8.210 nan 0.000 0.434 180 S N 4.756 120.452 115.700 -0.006 0.000 2.761 180 S HA 0.321 4.791 4.470 -0.000 0.000 0.273 180 S C 0.382 174.976 174.600 -0.010 0.000 1.073 180 S CA 0.088 58.282 58.200 -0.010 0.000 1.048 180 S CB 0.530 63.722 63.200 -0.012 0.000 0.955 180 S HN 0.535 nan 8.310 nan 0.000 0.500 181 K N -0.332 120.064 120.400 -0.008 0.000 2.313 181 K HA 0.545 4.865 4.320 -0.000 0.000 0.235 181 K C 0.894 177.491 176.600 -0.005 0.000 1.035 181 K CA -0.200 56.083 56.287 -0.007 0.000 0.868 181 K CB 0.857 33.353 32.500 -0.007 0.000 1.232 181 K HN 0.093 nan 8.250 nan 0.000 0.459 182 G N 0.521 109.318 108.800 -0.004 0.000 2.650 182 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.214 182 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.214 182 G C 0.995 175.894 174.900 -0.002 0.000 1.136 182 G CA 0.544 45.643 45.100 -0.002 0.000 0.789 182 G HN 0.776 nan 8.290 nan 0.000 0.536 183 E N 0.203 120.401 120.200 -0.003 0.000 2.371 183 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 183 E C 0.962 177.561 176.600 -0.002 0.000 1.012 183 E CA 0.624 57.023 56.400 -0.002 0.000 0.860 183 E CB -0.063 29.636 29.700 -0.003 0.000 0.811 183 E HN 0.206 nan 8.360 nan 0.000 0.502 184 D N 1.071 121.470 120.400 -0.003 0.000 2.249 184 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 184 D C 2.064 178.362 176.300 -0.002 0.000 0.962 184 D CA 0.652 54.651 54.000 -0.003 0.000 0.860 184 D CB 0.518 41.316 40.800 -0.003 0.000 0.955 184 D HN 0.124 nan 8.370 nan 0.000 0.505 185 V N 1.101 121.014 119.914 -0.001 0.000 2.488 185 V HA -0.142 3.977 4.120 -0.000 0.000 0.246 185 V C 2.412 178.506 176.094 -0.000 0.000 1.046 185 V CA 1.179 63.479 62.300 -0.000 0.000 1.053 185 V CB -0.252 31.572 31.823 0.001 0.000 0.679 185 V HN 0.065 nan 8.190 nan 0.000 0.458 186 K N 0.634 121.034 120.400 -0.000 0.000 2.155 186 K HA -0.030 4.290 4.320 -0.000 0.000 0.203 186 K C 2.091 178.691 176.600 -0.001 0.000 1.052 186 K CA 1.227 57.514 56.287 -0.000 0.000 0.948 186 K CB -0.225 32.275 32.500 -0.000 0.000 0.728 186 K HN 0.405 nan 8.250 nan 0.000 0.448 187 A N 0.654 123.473 122.820 -0.001 0.000 2.014 187 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 187 A C 2.161 179.744 177.584 -0.002 0.000 1.163 187 A CA 1.418 53.454 52.037 -0.002 0.000 0.652 187 A CB -0.448 18.551 19.000 -0.002 0.000 0.808 187 A HN 0.439 nan 8.150 nan 0.000 0.449 188 A N 0.368 123.187 122.820 -0.002 0.000 1.874 188 A HA 0.132 4.452 4.320 -0.000 0.000 0.214 188 A C 1.973 179.556 177.584 -0.003 0.000 1.189 188 A CA 1.382 53.417 52.037 -0.003 0.000 0.615 188 A CB -0.638 18.360 19.000 -0.004 0.000 0.830 188 A HN 0.937 nan 8.150 nan 0.000 0.443 189 L N -2.516 118.707 121.223 -0.002 0.000 2.478 189 L HA 0.136 4.476 4.340 -0.000 0.000 0.223 189 L C 0.842 177.711 176.870 -0.001 0.000 1.140 189 L CA 1.634 56.473 54.840 -0.001 0.000 0.842 189 L CB -0.569 41.491 42.059 0.001 0.000 0.953 189 L HN 0.056 nan 8.230 nan 0.000 0.452 190 D N 0.452 120.852 120.400 -0.001 0.000 2.355 190 D HA 0.082 4.722 4.640 -0.000 0.000 0.218 190 D C 1.846 178.145 176.300 -0.001 0.000 1.004 190 D CA 0.868 54.868 54.000 -0.001 0.000 0.880 190 D CB 0.295 41.095 40.800 -0.001 0.000 0.911 190 D HN 0.464 nan 8.370 nan 0.000 0.528 191 L N -1.052 120.170 121.223 -0.002 0.000 2.640 191 L HA 0.288 4.628 4.340 -0.000 0.000 0.230 191 L C 1.468 178.336 176.870 -0.003 0.000 1.123 191 L CA 0.207 55.045 54.840 -0.002 0.000 0.900 191 L CB 0.577 42.634 42.059 -0.003 0.000 1.146 191 L HN 0.062 nan 8.230 nan 0.000 0.484 192 G N -0.187 108.612 108.800 -0.002 0.000 2.229 192 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.189 192 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.189 192 G C 0.402 175.300 174.900 -0.003 0.000 1.000 192 G CA -0.203 44.895 45.100 -0.002 0.000 0.663 192 G HN 0.362 nan 8.290 nan 0.000 0.493 193 A N 0.334 123.152 122.820 -0.003 0.000 2.462 193 A HA 0.629 4.949 4.320 -0.000 0.000 0.243 193 A C 0.740 178.322 177.584 -0.003 0.000 1.076 193 A CA 0.962 52.996 52.037 -0.004 0.000 0.773 193 A CB 0.207 19.203 19.000 -0.005 0.000 1.010 193 A HN 0.436 nan 8.150 nan 0.000 0.493 194 E N 0.651 120.849 120.200 -0.003 0.000 2.624 194 E HA 0.395 4.745 4.350 -0.000 0.000 0.210 194 E C 0.397 176.996 176.600 -0.001 0.000 0.997 194 E CA 0.348 56.748 56.400 -0.001 0.000 0.999 194 E CB 0.771 30.472 29.700 0.001 0.000 1.040 194 E HN 0.931 nan 8.360 nan 0.000 0.469 195 G N -0.101 108.696 108.800 -0.005 0.000 2.356 195 G HA2 0.381 4.341 3.960 -0.000 0.000 0.294 195 G HA3 0.381 4.341 3.960 -0.000 0.000 0.294 195 G C -1.686 173.209 174.900 -0.009 0.000 1.423 195 G CA -0.583 44.513 45.100 -0.006 0.000 0.806 195 G HN -0.029 nan 8.290 nan 0.000 0.527 196 V N 0.226 120.135 119.914 -0.007 0.000 2.888 196 V HA 0.727 4.846 4.120 -0.000 0.000 0.309 196 V C -0.684 175.407 176.094 -0.004 0.000 1.114 196 V CA -0.698 61.600 62.300 -0.005 0.000 0.940 196 V CB 1.932 33.756 31.823 0.002 0.000 1.021 196 V HN 0.834 nan 8.190 nan 0.000 0.426 197 L N 6.011 127.234 121.223 -0.001 0.000 2.376 197 L HA 0.820 5.160 4.340 -0.000 0.000 0.275 197 L C -1.483 175.407 176.870 0.033 0.000 0.987 197 L CA -0.452 54.395 54.840 0.011 0.000 0.828 197 L CB 1.517 43.576 42.059 0.000 0.000 1.249 197 L HN 0.707 nan 8.230 nan 0.000 0.409 198 L N 3.365 124.617 121.223 0.049 0.000 2.397 198 L HA 1.028 5.368 4.340 -0.000 0.000 0.251 198 L C -0.355 176.561 176.870 0.077 0.000 1.064 198 L CA -0.126 54.748 54.840 0.055 0.000 0.859 198 L CB 1.146 43.222 42.059 0.028 0.000 1.468 198 L HN 0.488 nan 8.230 nan 0.000 0.411 199 A N -0.012 122.851 122.820 0.072 0.000 1.742 199 A HA 0.337 4.657 4.320 -0.000 0.000 0.167 199 A C 1.545 179.109 177.584 -0.032 0.000 1.913 199 A CA 0.753 52.844 52.037 0.089 0.000 1.331 199 A CB -0.873 18.257 19.000 0.215 0.000 0.968 199 A HN 1.042 nan 8.150 nan 0.000 0.739 200 S N 0.534 116.190 115.700 -0.074 0.000 2.465 200 S HA 0.001 4.470 4.470 -0.000 0.000 0.241 200 S C 1.740 176.234 174.600 -0.177 0.000 1.000 200 S CA 1.575 59.615 58.200 -0.267 0.000 0.964 200 S CB -0.871 62.203 63.200 -0.211 0.000 0.763 200 S HN 1.117 nan 8.310 nan 0.000 0.512 201 G N 0.287 109.032 108.800 -0.092 0.000 2.509 201 G HA2 0.110 4.070 3.960 -0.000 0.000 0.218 201 G HA3 0.110 4.070 3.960 -0.000 0.000 0.218 201 G C 1.132 175.985 174.900 -0.079 0.000 1.124 201 G CA 0.894 45.952 45.100 -0.071 0.000 0.776 201 G HN 0.534 nan 8.290 nan 0.000 0.547 202 V N -0.855 119.000 119.914 -0.098 0.000 3.137 202 V HA 0.044 4.164 4.120 -0.000 0.000 0.236 202 V C 2.602 178.608 176.094 -0.147 0.000 1.260 202 V CA 0.360 62.602 62.300 -0.096 0.000 1.244 202 V CB 0.564 32.349 31.823 -0.063 0.000 1.016 202 V HN 0.131 nan 8.190 nan 0.000 0.477 203 V N 0.559 120.347 119.914 -0.211 0.000 2.261 203 V HA -0.225 3.894 4.120 -0.000 0.000 0.246 203 V C 2.176 178.115 176.094 -0.258 0.000 1.047 203 V CA 2.095 64.227 62.300 -0.280 0.000 1.015 203 V CB -0.645 30.965 31.823 -0.355 0.000 0.642 203 V HN 0.476 nan 8.190 nan 0.000 0.446 204 K N 0.158 120.378 120.400 -0.300 0.000 2.459 204 K HA 0.263 4.583 4.320 -0.000 0.000 0.193 204 K C 0.791 177.300 176.600 -0.152 0.000 1.030 204 K CA 0.332 56.474 56.287 -0.240 0.000 1.026 204 K CB 0.069 32.392 32.500 -0.295 0.000 0.809 204 K HN 0.464 nan 8.250 nan 0.000 0.504 205 A N 1.492 124.232 122.820 -0.133 0.000 2.401 205 A HA 0.085 4.405 4.320 -0.000 0.000 0.259 205 A C 0.823 178.362 177.584 -0.076 0.000 1.103 205 A CA -0.160 51.822 52.037 -0.091 0.000 0.789 205 A CB 0.474 19.427 19.000 -0.078 0.000 1.035 205 A HN -0.040 nan 8.150 nan 0.000 0.491 206 K N 0.912 121.277 120.400 -0.058 0.000 2.486 206 K HA 0.012 4.332 4.320 -0.000 0.000 0.194 206 K C -0.015 176.562 176.600 -0.038 0.000 1.033 206 K CA 0.474 56.733 56.287 -0.047 0.000 1.004 206 K CB 0.080 32.558 32.500 -0.038 0.000 0.798 206 K HN 0.665 nan 8.250 nan 0.000 0.495 207 N N 0.897 119.574 118.700 -0.038 0.000 2.841 207 N HA 0.048 4.788 4.740 -0.000 0.000 0.257 207 N C 0.829 176.320 175.510 -0.031 0.000 1.396 207 N CA -0.012 53.020 53.050 -0.029 0.000 0.823 207 N CB 0.654 39.126 38.487 -0.024 0.000 1.162 207 N HN -0.317 nan 8.380 nan 0.000 0.503 208 V N 1.430 121.322 119.914 -0.035 0.000 2.231 208 V HA -0.279 3.840 4.120 -0.000 0.000 0.248 208 V C 2.351 178.432 176.094 -0.022 0.000 1.054 208 V CA 2.098 64.376 62.300 -0.036 0.000 1.015 208 V CB -0.406 31.394 31.823 -0.038 0.000 0.638 208 V HN 0.645 nan 8.190 nan 0.000 0.444 209 E N 0.378 120.569 120.200 -0.014 0.000 2.401 209 E HA -0.267 4.083 4.350 -0.000 0.000 0.199 209 E C 1.726 178.321 176.600 -0.008 0.000 1.023 209 E CA 1.525 57.921 56.400 -0.007 0.000 0.859 209 E CB -0.209 29.489 29.700 -0.003 0.000 0.780 209 E HN 0.626 nan 8.360 nan 0.000 0.523 210 E N 0.599 120.791 120.200 -0.013 0.000 2.276 210 E HA 0.201 4.551 4.350 -0.000 0.000 0.193 210 E C 1.768 178.359 176.600 -0.014 0.000 0.983 210 E CA 1.095 57.488 56.400 -0.012 0.000 0.861 210 E CB 0.085 29.776 29.700 -0.014 0.000 0.817 210 E HN 0.353 nan 8.360 nan 0.000 0.485 211 A N 0.195 123.003 122.820 -0.019 0.000 1.970 211 A HA 0.003 4.322 4.320 -0.000 0.000 0.216 211 A C 2.046 179.620 177.584 -0.016 0.000 1.170 211 A CA 0.678 52.702 52.037 -0.022 0.000 0.645 211 A CB -0.331 18.649 19.000 -0.035 0.000 0.816 211 A HN 0.217 nan 8.150 nan 0.000 0.447 212 I N -1.094 119.470 120.570 -0.011 0.000 2.500 212 I HA -0.137 4.033 4.170 -0.000 0.000 0.252 212 I C 2.548 178.665 176.117 0.000 0.000 1.142 212 I CA 0.725 62.024 61.300 -0.002 0.000 1.451 212 I CB -0.283 37.720 38.000 0.004 0.000 1.093 212 I HN 0.238 nan 8.210 nan 0.000 0.430 213 R N 0.543 121.042 120.500 -0.001 0.000 2.189 213 R HA -0.162 4.178 4.340 -0.000 0.000 0.218 213 R C 2.090 178.389 176.300 -0.002 0.000 1.074 213 R CA 0.942 57.041 56.100 -0.000 0.000 0.991 213 R CB -0.127 30.173 30.300 -0.001 0.000 0.883 213 R HN 0.248 nan 8.270 nan 0.000 0.457 214 E N 1.207 121.405 120.200 -0.005 0.000 2.107 214 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 214 E C 1.724 178.322 176.600 -0.004 0.000 0.982 214 E CA 1.054 57.451 56.400 -0.006 0.000 0.809 214 E CB -0.059 29.636 29.700 -0.009 0.000 0.756 214 E HN 0.220 nan 8.360 nan 0.000 0.459 215 L N 0.492 121.713 121.223 -0.003 0.000 2.007 215 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 215 L C 2.623 179.494 176.870 0.002 0.000 1.073 215 L CA 1.368 56.207 54.840 -0.001 0.000 0.744 215 L CB -0.843 41.216 42.059 0.001 0.000 0.898 215 L HN 0.226 nan 8.230 nan 0.000 0.435 216 I N -1.083 119.490 120.570 0.004 0.000 2.229 216 I HA -0.277 3.893 4.170 -0.000 0.000 0.250 216 I C 1.524 177.643 176.117 0.004 0.000 1.096 216 I CA 1.554 62.858 61.300 0.006 0.000 1.358 216 I CB -0.627 37.378 38.000 0.007 0.000 1.047 216 I HN 0.248 nan 8.210 nan 0.000 0.422 217 K N 0.000 120.401 120.400 0.002 0.000 2.780 217 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 217 K CA 0.000 56.288 56.287 0.001 0.000 0.838 217 K CB 0.000 32.501 32.500 0.001 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543