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 1rp0_1_B DATA FIRST_RESID 7 DATA SEQUENCE YDLNAFTFDP IKESIVSREM TRRYMTDMIT YAETDVVVVG AGSAGLSAAY DATA SEQUENCE EISKNPNVQV AIIEQSVSPG GGAWLGGQLF SAMIVRKPAH LFLDEIGVAY DATA SEQUENCE DEQDTYVVVK HAALFTSTIM SKLLARPNVK LFNAVAAEDL IVKGNRVGGV DATA SEQUENCE VTNWALVAQN HHTQSCMDPN VMEAKIVVSS CGHDGPFGAT GVKRLKSIGM DATA SEQUENCE IDHVPGMKAL DMNTAEDAIV RLTREVVPGM IVTGMEVAEI DGAPRMGPTF DATA SEQUENCE GAMMISGQKA GQLALKALGL PNAIDGTL 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 7 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.907 175.900 0.012 0.000 1.272 7 Y CA 0.000 58.068 58.100 -0.054 0.000 1.940 7 Y CB 0.000 38.416 38.460 -0.074 0.000 1.050 8 D N 1.324 121.885 120.400 0.268 0.000 2.414 8 D HA 0.369 5.009 4.640 0.000 0.000 0.232 8 D C 0.273 176.752 176.300 0.298 0.000 1.070 8 D CA -0.473 53.649 54.000 0.204 0.000 0.839 8 D CB 1.518 42.367 40.800 0.081 0.000 1.079 8 D HN 0.768 nan 8.370 nan 0.000 0.521 9 L N 3.142 124.535 121.223 0.283 0.000 2.362 9 L HA -0.067 4.273 4.340 0.000 0.000 0.219 9 L C 1.526 178.467 176.870 0.119 0.000 1.134 9 L CA 0.473 55.434 54.840 0.200 0.000 0.807 9 L CB -0.129 42.008 42.059 0.129 0.000 0.927 9 L HN 0.360 nan 8.230 nan 0.000 0.447 10 N N 0.202 118.964 118.700 0.103 0.000 2.463 10 N HA 0.069 4.809 4.740 0.000 0.000 0.181 10 N C 0.536 176.086 175.510 0.066 0.000 1.078 10 N CA 0.747 53.836 53.050 0.066 0.000 0.902 10 N CB 0.559 39.073 38.487 0.046 0.000 0.970 10 N HN 0.192 nan 8.380 nan 0.000 0.451 11 A N 0.438 123.310 122.820 0.087 0.000 3.124 11 A HA 0.320 4.640 4.320 0.000 0.000 0.295 11 A C -1.508 176.102 177.584 0.043 0.000 1.199 11 A CA -0.585 51.484 52.037 0.054 0.000 0.845 11 A CB -0.371 18.641 19.000 0.020 0.000 1.381 11 A HN 0.097 nan 8.150 nan 0.000 0.537 12 F N 1.621 121.520 119.950 -0.085 0.000 2.427 12 F HA 0.724 5.251 4.527 0.000 0.000 0.346 12 F C -0.092 175.593 175.800 -0.191 0.000 1.120 12 F CA 0.164 58.058 58.000 -0.176 0.000 1.033 12 F CB 1.912 40.758 39.000 -0.256 0.000 1.126 12 F HN 0.224 nan 8.300 nan 0.000 0.462 13 T N 6.775 120.969 114.554 -0.600 0.000 2.841 13 T HA 0.415 4.765 4.350 0.000 0.000 0.285 13 T C -0.775 173.646 174.700 -0.465 0.000 0.991 13 T CA -0.321 61.599 62.100 -0.300 0.000 0.966 13 T CB 0.500 69.265 68.868 -0.171 0.000 0.962 13 T HN 0.238 nan 8.240 nan 0.000 0.438 14 F N 1.965 121.906 119.950 -0.016 0.000 2.418 14 F HA 0.277 4.804 4.527 0.000 0.000 0.341 14 F C 1.231 177.014 175.800 -0.028 0.000 1.120 14 F CA -0.485 57.522 58.000 0.013 0.000 1.232 14 F CB 0.472 39.534 39.000 0.105 0.000 1.175 14 F HN 0.438 nan 8.300 nan 0.000 0.569 15 D N 2.834 123.336 120.400 0.171 0.000 2.378 15 D HA 0.111 4.752 4.640 0.000 0.000 0.238 15 D C -1.995 174.369 176.300 0.107 0.000 1.180 15 D CA -0.674 53.383 54.000 0.095 0.000 0.895 15 D CB -0.039 40.806 40.800 0.075 0.000 1.192 15 D HN 0.164 nan 8.370 nan 0.000 0.438 16 P HA 0.283 nan 4.420 nan 0.000 0.272 16 P C -0.546 176.773 177.300 0.032 0.000 1.223 16 P CA -0.339 62.788 63.100 0.045 0.000 0.784 16 P CB 0.627 32.344 31.700 0.028 0.000 0.923 17 I N 0.310 120.890 120.570 0.016 0.000 3.191 17 I HA 0.449 4.619 4.170 0.000 0.000 0.313 17 I C -1.185 174.930 176.117 -0.002 0.000 1.193 17 I CA -1.206 60.095 61.300 0.002 0.000 0.968 17 I CB 2.204 40.193 38.000 -0.018 0.000 1.262 17 I HN 0.205 nan 8.210 nan 0.000 0.456 18 K N 2.556 122.952 120.400 -0.006 0.000 2.371 18 K HA 0.389 4.709 4.320 0.000 0.000 0.251 18 K C -0.002 176.590 176.600 -0.013 0.000 0.934 18 K CA -0.606 55.676 56.287 -0.007 0.000 0.798 18 K CB 2.003 34.502 32.500 -0.002 0.000 1.204 18 K HN 0.408 nan 8.250 nan 0.000 0.427 19 E N 0.517 120.707 120.200 -0.016 0.000 2.097 19 E HA -0.237 4.113 4.350 0.000 0.000 0.196 19 E C 1.752 178.343 176.600 -0.015 0.000 1.000 19 E CA 2.239 58.627 56.400 -0.020 0.000 0.804 19 E CB -0.068 29.619 29.700 -0.021 0.000 0.740 19 E HN 0.683 nan 8.360 nan 0.000 0.454 20 S N 0.342 116.037 115.700 -0.009 0.000 2.387 20 S HA -0.205 4.265 4.470 0.000 0.000 0.230 20 S C 2.066 176.665 174.600 -0.001 0.000 1.035 20 S CA 1.198 59.396 58.200 -0.004 0.000 1.014 20 S CB -0.600 62.600 63.200 -0.001 0.000 0.836 20 S HN 0.244 nan 8.310 nan 0.000 0.466 21 I N 1.269 121.838 120.570 -0.002 0.000 2.226 21 I HA -0.128 4.042 4.170 0.000 0.000 0.245 21 I C 2.489 178.606 176.117 0.001 0.000 1.100 21 I CA 1.052 62.353 61.300 0.002 0.000 1.374 21 I CB -0.520 37.481 38.000 0.002 0.000 1.057 21 I HN 0.226 nan 8.210 nan 0.000 0.413 22 V N -0.066 119.843 119.914 -0.008 0.000 2.261 22 V HA -0.307 3.813 4.120 0.000 0.000 0.246 22 V C 2.605 178.694 176.094 -0.008 0.000 1.047 22 V CA 2.215 64.507 62.300 -0.013 0.000 1.015 22 V CB -0.773 31.033 31.823 -0.028 0.000 0.642 22 V HN 0.473 nan 8.190 nan 0.000 0.446 23 S N -0.097 115.597 115.700 -0.010 0.000 2.359 23 S HA -0.293 4.178 4.470 0.000 0.000 0.223 23 S C 2.199 176.805 174.600 0.010 0.000 1.039 23 S CA 2.180 60.377 58.200 -0.006 0.000 1.042 23 S CB -0.293 62.903 63.200 -0.008 0.000 0.915 23 S HN 0.574 nan 8.310 nan 0.000 0.439 24 R N 0.535 121.043 120.500 0.014 0.000 2.096 24 R HA -0.004 4.336 4.340 0.000 0.000 0.235 24 R C 2.543 178.863 176.300 0.034 0.000 1.127 24 R CA 1.394 57.509 56.100 0.025 0.000 0.968 24 R CB -0.272 30.041 30.300 0.022 0.000 0.861 24 R HN 0.472 nan 8.270 nan 0.000 0.440 25 E N 0.680 120.896 120.200 0.027 0.000 2.038 25 E HA -0.207 4.144 4.350 0.000 0.000 0.195 25 E C 2.038 178.667 176.600 0.049 0.000 1.000 25 E CA 1.515 57.935 56.400 0.034 0.000 0.803 25 E CB -0.119 29.595 29.700 0.024 0.000 0.750 25 E HN 0.394 nan 8.360 nan 0.000 0.448 26 M N 0.130 119.755 119.600 0.041 0.000 2.132 26 M HA -0.112 4.368 4.480 0.000 0.000 0.263 26 M C 2.387 178.747 176.300 0.099 0.000 1.065 26 M CA 1.385 56.718 55.300 0.055 0.000 1.122 26 M CB -0.442 32.167 32.600 0.014 0.000 1.365 26 M HN 0.011 nan 8.290 nan 0.000 0.411 27 T N -0.079 114.524 114.554 0.082 0.000 2.701 27 T HA -0.140 4.210 4.350 0.000 0.000 0.263 27 T C 1.869 176.655 174.700 0.143 0.000 1.040 27 T CA 1.267 63.437 62.100 0.116 0.000 1.147 27 T CB -0.279 68.636 68.868 0.077 0.000 0.865 27 T HN 0.342 nan 8.240 nan 0.000 0.426 28 R N 0.656 121.217 120.500 0.102 0.000 2.081 28 R HA -0.024 4.316 4.340 0.000 0.000 0.235 28 R C 2.634 178.998 176.300 0.108 0.000 1.131 28 R CA 1.308 57.463 56.100 0.092 0.000 0.960 28 R CB -0.017 30.321 30.300 0.064 0.000 0.856 28 R HN 0.314 nan 8.270 nan 0.000 0.436 29 R N -1.334 119.236 120.500 0.117 0.000 2.075 29 R HA -0.164 4.176 4.340 0.000 0.000 0.232 29 R C 2.125 178.526 176.300 0.167 0.000 1.126 29 R CA 1.600 57.771 56.100 0.119 0.000 0.963 29 R CB -0.414 29.948 30.300 0.103 0.000 0.858 29 R HN 0.284 nan 8.270 nan 0.000 0.435 30 Y N 0.856 121.213 120.300 0.095 0.000 2.220 30 Y HA -0.120 4.430 4.550 0.000 0.000 0.291 30 Y C 2.169 178.175 175.900 0.176 0.000 1.129 30 Y CA 1.388 59.575 58.100 0.143 0.000 1.161 30 Y CB 0.133 38.693 38.460 0.168 0.000 0.997 30 Y HN -0.087 nan 8.280 nan 0.000 0.522 31 M N -1.083 118.672 119.600 0.258 0.000 2.254 31 M HA -0.146 4.335 4.480 0.000 0.000 0.265 31 M C 1.957 178.309 176.300 0.087 0.000 1.066 31 M CA 1.541 56.940 55.300 0.165 0.000 1.123 31 M CB -1.472 31.231 32.600 0.171 0.000 1.388 31 M HN 0.172 nan 8.290 nan 0.000 0.425 32 T N 1.193 115.798 114.554 0.086 0.000 2.720 32 T HA -0.153 4.197 4.350 0.000 0.000 0.268 32 T C 1.361 176.105 174.700 0.073 0.000 1.037 32 T CA 1.675 63.814 62.100 0.065 0.000 1.144 32 T CB -0.283 68.621 68.868 0.060 0.000 0.864 32 T HN 0.306 nan 8.240 nan 0.000 0.444 33 D N 1.006 121.452 120.400 0.077 0.000 2.097 33 D HA -0.035 4.605 4.640 0.000 0.000 0.195 33 D C 2.126 178.593 176.300 0.279 0.000 0.989 33 D CA 1.030 55.125 54.000 0.159 0.000 0.827 33 D CB -0.379 40.414 40.800 -0.011 0.000 0.966 33 D HN 0.374 nan 8.370 nan 0.000 0.456 34 M N 0.058 119.719 119.600 0.101 0.000 2.108 34 M HA -0.148 4.333 4.480 0.000 0.000 0.261 34 M C 2.338 178.666 176.300 0.046 0.000 1.066 34 M CA 1.171 56.487 55.300 0.027 0.000 1.107 34 M CB -0.275 32.268 32.600 -0.095 0.000 1.356 34 M HN 0.007 nan 8.290 nan 0.000 0.406 35 I N -0.443 120.153 120.570 0.043 0.000 2.179 35 I HA -0.272 3.898 4.170 0.000 0.000 0.242 35 I C 2.360 178.482 176.117 0.010 0.000 1.088 35 I CA 1.371 62.683 61.300 0.019 0.000 1.357 35 I CB -0.665 37.345 38.000 0.017 0.000 1.051 35 I HN 0.306 nan 8.210 nan 0.000 0.409 36 T N -0.212 114.353 114.554 0.017 0.000 2.665 36 T HA -0.231 4.119 4.350 0.000 0.000 0.268 36 T C 1.413 176.001 174.700 -0.187 0.000 1.035 36 T CA 1.736 63.771 62.100 -0.108 0.000 1.151 36 T CB -0.352 68.422 68.868 -0.155 0.000 0.862 36 T HN 0.311 nan 8.240 nan 0.000 0.438 37 Y N 0.263 120.594 120.300 0.051 0.000 2.457 37 Y HA 0.504 5.054 4.550 0.000 0.000 0.263 37 Y C 2.177 178.067 175.900 -0.016 0.000 1.164 37 Y CA -0.321 57.818 58.100 0.064 0.000 1.274 37 Y CB -0.203 38.392 38.460 0.225 0.000 1.097 37 Y HN 0.173 nan 8.280 nan 0.000 0.523 38 A N 0.068 122.916 122.820 0.046 0.000 2.015 38 A HA -0.131 4.189 4.320 0.000 0.000 0.219 38 A C 0.817 178.393 177.584 -0.014 0.000 1.163 38 A CA 1.020 53.046 52.037 -0.018 0.000 0.646 38 A CB -0.125 18.853 19.000 -0.035 0.000 0.806 38 A HN 0.396 nan 8.150 nan 0.000 0.448 39 E N -0.720 119.472 120.200 -0.013 0.000 2.244 39 E HA 0.491 4.841 4.350 0.000 0.000 0.260 39 E C -0.995 175.594 176.600 -0.019 0.000 0.884 39 E CA -0.259 56.132 56.400 -0.015 0.000 0.777 39 E CB 1.206 30.891 29.700 -0.025 0.000 1.197 39 E HN 0.159 nan 8.360 nan 0.000 0.416 40 T N 2.097 116.658 114.554 0.013 0.000 2.778 40 T HA 0.207 4.557 4.350 0.000 0.000 0.293 40 T C -0.103 174.616 174.700 0.033 0.000 1.144 40 T CA -0.481 61.634 62.100 0.024 0.000 1.010 40 T CB 1.397 70.347 68.868 0.138 0.000 1.325 40 T HN 0.412 nan 8.240 nan 0.000 0.515 41 D N 0.144 120.569 120.400 0.041 0.000 2.146 41 D HA 0.149 4.790 4.640 0.000 0.000 0.209 41 D C 0.388 176.718 176.300 0.049 0.000 0.973 41 D CA 1.255 55.275 54.000 0.034 0.000 0.860 41 D CB 0.165 40.982 40.800 0.028 0.000 1.015 41 D HN 0.256 nan 8.370 nan 0.000 0.465 42 V N 1.282 121.241 119.914 0.075 0.000 2.588 42 V HA 0.332 4.452 4.120 0.000 0.000 0.304 42 V C -0.245 175.903 176.094 0.089 0.000 1.042 42 V CA -0.806 61.535 62.300 0.068 0.000 0.877 42 V CB 2.767 34.626 31.823 0.060 0.000 0.996 42 V HN -0.211 nan 8.190 nan 0.000 0.425 43 V N 5.123 125.077 119.914 0.068 0.000 2.384 43 V HA 0.421 4.541 4.120 0.000 0.000 0.287 43 V C -0.157 175.967 176.094 0.049 0.000 1.020 43 V CA -0.574 61.765 62.300 0.065 0.000 0.850 43 V CB 1.920 33.771 31.823 0.047 0.000 0.987 43 V HN 0.633 nan 8.190 nan 0.000 0.436 44 V N 6.120 126.064 119.914 0.050 0.000 2.383 44 V HA 0.332 4.452 4.120 0.000 0.000 0.275 44 V C 0.054 176.170 176.094 0.037 0.000 1.036 44 V CA -0.512 61.814 62.300 0.043 0.000 0.889 44 V CB 1.611 33.462 31.823 0.048 0.000 0.985 44 V HN 0.596 nan 8.190 nan 0.000 0.459 45 V N 4.546 124.478 119.914 0.030 0.000 2.348 45 V HA 0.839 4.959 4.120 0.000 0.000 0.270 45 V C 0.626 176.732 176.094 0.020 0.000 1.037 45 V CA 0.330 62.641 62.300 0.019 0.000 0.872 45 V CB 0.585 32.417 31.823 0.016 0.000 1.002 45 V HN 1.270 nan 8.190 nan 0.000 0.464 46 G N 4.193 113.000 108.800 0.013 0.000 3.367 46 G HA2 0.294 4.254 3.960 0.000 0.000 0.686 46 G HA3 0.294 4.254 3.960 0.000 0.000 0.686 46 G C -0.236 174.681 174.900 0.028 0.000 1.146 46 G CA -0.322 44.787 45.100 0.015 0.000 0.913 46 G HN 1.426 nan 8.290 nan 0.000 0.554 47 A N 1.818 124.656 122.820 0.029 0.000 3.003 47 A HA 0.786 5.106 4.320 0.000 0.000 0.301 47 A C 1.349 178.948 177.584 0.026 0.000 1.280 47 A CA 1.048 53.104 52.037 0.032 0.000 0.973 47 A CB -0.207 18.812 19.000 0.032 0.000 1.110 47 A HN 2.073 nan 8.150 nan 0.000 0.590 48 G N -0.314 108.508 108.800 0.037 0.000 2.508 48 G HA2 0.346 4.306 3.960 0.000 0.000 0.278 48 G HA3 0.346 4.306 3.960 0.000 0.000 0.278 48 G C 1.312 176.259 174.900 0.078 0.000 1.389 48 G CA 0.450 45.575 45.100 0.041 0.000 1.050 48 G HN 0.720 nan 8.290 nan 0.000 0.522 49 S N -0.786 114.995 115.700 0.135 0.000 2.383 49 S HA -0.093 4.377 4.470 0.000 0.000 0.229 49 S C 2.455 177.174 174.600 0.198 0.000 1.030 49 S CA 1.695 60.040 58.200 0.241 0.000 1.002 49 S CB -0.529 62.844 63.200 0.288 0.000 0.829 49 S HN 0.930 nan 8.310 nan 0.000 0.467 50 A N 1.989 124.883 122.820 0.123 0.000 1.872 50 A HA 0.326 4.646 4.320 0.000 0.000 0.214 50 A C 2.417 180.056 177.584 0.091 0.000 1.187 50 A CA 1.314 53.404 52.037 0.088 0.000 0.614 50 A CB -1.666 17.365 19.000 0.053 0.000 0.826 50 A HN 0.616 nan 8.150 nan 0.000 0.442 51 G N -0.066 108.782 108.800 0.081 0.000 2.418 51 G HA2 -0.143 3.817 3.960 0.000 0.000 0.217 51 G HA3 -0.143 3.817 3.960 0.000 0.000 0.217 51 G C 1.556 176.512 174.900 0.093 0.000 1.158 51 G CA 1.018 46.162 45.100 0.074 0.000 0.771 51 G HN 0.411 nan 8.290 nan 0.000 0.545 52 L N 0.788 122.070 121.223 0.098 0.000 2.046 52 L HA -0.105 4.235 4.340 0.000 0.000 0.208 52 L C 3.198 180.182 176.870 0.190 0.000 1.077 52 L CA 1.271 56.171 54.840 0.101 0.000 0.747 52 L CB -0.435 41.645 42.059 0.035 0.000 0.896 52 L HN 0.170 nan 8.230 nan 0.000 0.432 53 S N -0.113 115.735 115.700 0.248 0.000 2.368 53 S HA -0.181 4.289 4.470 0.000 0.000 0.225 53 S C 2.196 176.972 174.600 0.293 0.000 1.030 53 S CA 1.241 59.656 58.200 0.360 0.000 0.999 53 S CB -0.308 63.044 63.200 0.254 0.000 0.844 53 S HN 0.507 nan 8.310 nan 0.000 0.459 54 A N 1.572 124.494 122.820 0.170 0.000 1.877 54 A HA 0.125 4.445 4.320 0.000 0.000 0.216 54 A C 2.365 180.030 177.584 0.136 0.000 1.186 54 A CA 1.705 53.816 52.037 0.124 0.000 0.620 54 A CB -1.119 17.928 19.000 0.078 0.000 0.822 54 A HN 0.518 nan 8.150 nan 0.000 0.443 55 A N -1.681 121.220 122.820 0.136 0.000 1.930 55 A HA -0.079 4.241 4.320 0.000 0.000 0.217 55 A C 2.122 179.784 177.584 0.129 0.000 1.175 55 A CA 1.603 53.705 52.037 0.109 0.000 0.627 55 A CB -0.780 18.272 19.000 0.087 0.000 0.815 55 A HN 0.745 nan 8.150 nan 0.000 0.443 56 Y N 0.597 120.944 120.300 0.079 0.000 2.145 56 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 56 Y C 2.340 178.302 175.900 0.103 0.000 1.145 56 Y CA 2.379 60.528 58.100 0.081 0.000 1.148 56 Y CB -0.243 38.280 38.460 0.105 0.000 0.981 56 Y HN 0.393 nan 8.280 nan 0.000 0.507 57 E N 0.512 120.830 120.200 0.197 0.000 2.051 57 E HA -0.182 4.168 4.350 0.000 0.000 0.192 57 E C 2.035 178.633 176.600 -0.004 0.000 0.991 57 E CA 2.075 58.535 56.400 0.101 0.000 0.799 57 E CB -0.522 29.289 29.700 0.184 0.000 0.748 57 E HN 0.633 nan 8.360 nan 0.000 0.449 58 I N 0.488 121.071 120.570 0.021 0.000 2.179 58 I HA -0.268 3.902 4.170 0.000 0.000 0.242 58 I C 2.251 178.352 176.117 -0.026 0.000 1.088 58 I CA 1.503 62.807 61.300 0.006 0.000 1.357 58 I CB -0.425 37.592 38.000 0.029 0.000 1.051 58 I HN 0.161 nan 8.210 nan 0.000 0.409 59 S N 0.334 116.007 115.700 -0.046 0.000 2.555 59 S HA -0.051 4.419 4.470 0.000 0.000 0.230 59 S C 1.712 176.248 174.600 -0.107 0.000 0.978 59 S CA 0.292 58.458 58.200 -0.057 0.000 0.934 59 S CB -0.387 62.791 63.200 -0.037 0.000 0.766 59 S HN 0.372 nan 8.310 nan 0.000 0.533 60 K N 1.560 121.859 120.400 -0.169 0.000 2.218 60 K HA -0.051 4.269 4.320 0.000 0.000 0.205 60 K C 0.685 177.239 176.600 -0.077 0.000 1.046 60 K CA 0.871 57.066 56.287 -0.152 0.000 0.933 60 K CB -0.304 32.096 32.500 -0.166 0.000 0.728 60 K HN 0.379 nan 8.250 nan 0.000 0.454 61 N N 1.018 119.687 118.700 -0.052 0.000 2.408 61 N HA 0.033 4.773 4.740 0.000 0.000 0.257 61 N C -1.947 173.549 175.510 -0.024 0.000 1.064 61 N CA -1.874 51.159 53.050 -0.029 0.000 0.952 61 N CB 1.312 39.789 38.487 -0.016 0.000 1.093 61 N HN -0.107 nan 8.380 nan 0.000 0.490 62 P HA -0.055 nan 4.420 nan 0.000 0.225 62 P C 0.146 177.441 177.300 -0.009 0.000 1.148 62 P CA 0.984 64.076 63.100 -0.014 0.000 0.779 62 P CB 0.373 32.065 31.700 -0.015 0.000 0.780 63 N N -0.664 118.031 118.700 -0.009 0.000 2.512 63 N HA -0.001 4.739 4.740 0.000 0.000 0.183 63 N C 0.033 175.539 175.510 -0.006 0.000 1.073 63 N CA 0.322 53.367 53.050 -0.009 0.000 0.911 63 N CB -0.029 38.453 38.487 -0.008 0.000 0.964 63 N HN 0.023 nan 8.380 nan 0.000 0.447 64 V N 1.632 121.547 119.914 0.001 0.000 2.370 64 V HA 0.207 4.327 4.120 0.000 0.000 0.283 64 V C -0.312 175.802 176.094 0.033 0.000 1.023 64 V CA -0.854 61.454 62.300 0.013 0.000 0.857 64 V CB 1.566 33.398 31.823 0.015 0.000 0.985 64 V HN 0.112 nan 8.190 nan 0.000 0.443 65 Q N 3.435 123.260 119.800 0.041 0.000 2.279 65 Q HA 0.493 4.833 4.340 0.000 0.000 0.256 65 Q C -0.816 175.297 176.000 0.188 0.000 0.937 65 Q CA -0.208 55.655 55.803 0.101 0.000 0.933 65 Q CB 2.192 30.922 28.738 -0.014 0.000 1.189 65 Q HN 0.556 nan 8.270 nan 0.000 0.417 66 V N 1.758 121.827 119.914 0.258 0.000 2.443 66 V HA 0.556 4.676 4.120 0.000 0.000 0.293 66 V C -0.444 175.723 176.094 0.121 0.000 1.021 66 V CA -0.888 61.514 62.300 0.170 0.000 0.848 66 V CB 1.654 33.528 31.823 0.085 0.000 0.998 66 V HN 0.803 nan 8.190 nan 0.000 0.424 67 A N 6.436 129.318 122.820 0.103 0.000 2.292 67 A HA 0.881 5.201 4.320 0.000 0.000 0.319 67 A C -0.562 177.041 177.584 0.033 0.000 1.206 67 A CA -0.434 51.584 52.037 -0.030 0.000 0.835 67 A CB 0.464 19.550 19.000 0.143 0.000 1.164 67 A HN 0.792 nan 8.150 nan 0.000 0.505 68 I N 3.740 124.311 120.570 0.001 0.000 2.339 68 I HA 0.290 4.460 4.170 0.000 0.000 0.290 68 I C -0.709 175.464 176.117 0.093 0.000 0.994 68 I CA -0.493 60.828 61.300 0.034 0.000 1.191 68 I CB 1.359 39.361 38.000 0.003 0.000 1.343 68 I HN 0.389 nan 8.210 nan 0.000 0.458 69 I N 5.528 126.145 120.570 0.080 0.000 2.321 69 I HA 0.366 4.536 4.170 0.000 0.000 0.291 69 I C -0.134 176.001 176.117 0.029 0.000 0.998 69 I CA -0.471 60.872 61.300 0.073 0.000 1.227 69 I CB 1.220 39.231 38.000 0.017 0.000 1.368 69 I HN 0.568 nan 8.210 nan 0.000 0.466 70 E N 5.024 125.244 120.200 0.033 0.000 2.265 70 E HA 0.312 4.662 4.350 0.000 0.000 0.262 70 E C 0.338 176.914 176.600 -0.040 0.000 0.889 70 E CA -0.575 55.822 56.400 -0.004 0.000 0.789 70 E CB 1.529 31.248 29.700 0.033 0.000 1.221 70 E HN 0.507 nan 8.360 nan 0.000 0.414 71 Q N 2.526 122.227 119.800 -0.166 0.000 2.119 71 Q HA 0.064 4.404 4.340 0.000 0.000 0.201 71 Q C 0.721 176.653 176.000 -0.113 0.000 0.972 71 Q CA 1.186 56.826 55.803 -0.273 0.000 0.847 71 Q CB -0.278 27.966 28.738 -0.822 0.000 0.903 71 Q HN 0.298 nan 8.270 nan 0.000 0.433 72 S N -0.726 114.941 115.700 -0.054 0.000 2.579 72 S HA 0.135 4.605 4.470 0.000 0.000 0.275 72 S C 1.173 175.803 174.600 0.050 0.000 1.345 72 S CA -0.363 57.852 58.200 0.026 0.000 1.031 72 S CB 0.838 64.077 63.200 0.066 0.000 0.892 72 S HN 0.234 nan 8.310 nan 0.000 0.529 73 V N 3.211 123.156 119.914 0.052 0.000 2.295 73 V HA -0.047 4.073 4.120 0.000 0.000 0.246 73 V C 1.539 177.670 176.094 0.062 0.000 1.049 73 V CA 1.766 64.095 62.300 0.049 0.000 1.024 73 V CB -0.582 31.255 31.823 0.023 0.000 0.648 73 V HN 0.805 nan 8.190 nan 0.000 0.447 74 S N 0.966 116.711 115.700 0.074 0.000 2.499 74 S HA 0.333 4.803 4.470 0.000 0.000 0.275 74 S C -2.162 172.557 174.600 0.199 0.000 1.257 74 S CA -1.384 56.891 58.200 0.125 0.000 1.050 74 S CB 1.008 64.269 63.200 0.100 0.000 0.937 74 S HN 0.214 nan 8.310 nan 0.000 0.490 75 P HA 0.414 nan 4.420 nan 0.000 0.275 75 P C 0.814 178.300 177.300 0.310 0.000 1.266 75 P CA 0.148 63.367 63.100 0.197 0.000 0.793 75 P CB 0.353 32.130 31.700 0.128 0.000 1.074 76 G N -2.128 106.714 108.800 0.070 0.000 2.278 76 G HA2 0.043 4.003 3.960 0.000 0.000 0.210 76 G HA3 0.043 4.003 3.960 0.000 0.000 0.210 76 G C 0.669 175.468 174.900 -0.168 0.000 1.000 76 G CA 0.307 45.248 45.100 -0.264 0.000 0.635 76 G HN 0.927 nan 8.290 nan 0.000 0.495 77 G N -0.156 108.680 108.800 0.060 0.000 2.574 77 G HA2 0.155 4.115 3.960 0.000 0.000 0.286 77 G HA3 0.155 4.115 3.960 0.000 0.000 0.286 77 G C 1.484 176.455 174.900 0.118 0.000 1.212 77 G CA 1.723 46.871 45.100 0.081 0.000 0.979 77 G HN 1.916 nan 8.290 nan 0.000 0.557 78 G N 0.188 109.053 108.800 0.108 0.000 3.124 78 G HA2 0.520 4.480 3.960 0.000 0.000 0.212 78 G HA3 0.520 4.480 3.960 0.000 0.000 0.212 78 G C 1.023 176.071 174.900 0.246 0.000 1.181 78 G CA 1.410 46.610 45.100 0.167 0.000 0.803 78 G HN 1.783 nan 8.290 nan 0.000 0.529 79 A N -0.428 122.438 122.820 0.077 0.000 2.577 79 A HA 0.421 4.741 4.320 0.000 0.000 0.280 79 A C 1.035 178.491 177.584 -0.213 0.000 1.331 79 A CA -0.627 51.384 52.037 -0.044 0.000 0.935 79 A CB -0.369 18.578 19.000 -0.089 0.000 1.082 79 A HN 0.507 nan 8.150 nan 0.000 0.525 80 W N -0.597 120.786 121.300 0.139 0.000 3.197 80 W HA 0.478 5.138 4.660 0.000 0.000 0.274 80 W C 0.124 176.771 176.519 0.213 0.000 1.297 80 W CA -0.145 57.288 57.345 0.146 0.000 1.662 80 W CB 0.266 29.795 29.460 0.115 0.000 1.106 80 W HN 0.105 nan 8.180 nan 0.000 0.663 81 L N -1.439 119.991 121.223 0.346 0.000 2.469 81 L HA 0.651 4.992 4.340 0.000 0.000 0.256 81 L C 0.938 177.945 176.870 0.228 0.000 1.006 81 L CA -0.910 54.079 54.840 0.249 0.000 0.832 81 L CB 1.179 43.375 42.059 0.228 0.000 1.421 81 L HN -0.160 nan 8.230 nan 0.000 0.410 82 G N -0.128 108.775 108.800 0.172 0.000 2.803 82 G HA2 0.465 4.425 3.960 0.000 0.000 0.177 82 G HA3 0.465 4.425 3.960 0.000 0.000 0.177 82 G C -0.011 174.988 174.900 0.164 0.000 1.629 82 G CA 0.163 45.409 45.100 0.243 0.000 1.077 82 G HN 0.747 nan 8.290 nan 0.000 0.556 83 G N -2.298 106.555 108.800 0.088 0.000 2.389 83 G HA2 0.443 4.403 3.960 0.000 0.000 0.317 83 G HA3 0.443 4.403 3.960 0.000 0.000 0.317 83 G C 0.200 174.955 174.900 -0.242 0.000 1.137 83 G CA 0.225 45.304 45.100 -0.035 0.000 0.870 83 G HN 0.798 nan 8.290 nan 0.000 0.496 84 Q N -0.041 119.581 119.800 -0.297 0.000 2.481 84 Q HA -0.199 4.141 4.340 0.000 0.000 0.272 84 Q C 0.705 176.331 176.000 -0.622 0.000 1.157 84 Q CA 0.788 56.278 55.803 -0.522 0.000 0.935 84 Q CB -1.173 27.106 28.738 -0.764 0.000 1.338 84 Q HN 0.832 nan 8.270 nan 0.000 0.494 85 L N -3.219 117.855 121.223 -0.250 0.000 4.696 85 L HA -0.281 4.059 4.340 0.000 0.000 0.425 85 L C 0.043 176.980 176.870 0.112 0.000 1.115 85 L CA 0.664 55.475 54.840 -0.048 0.000 0.996 85 L CB -1.941 40.111 42.059 -0.012 0.000 2.077 85 L HN 0.189 nan 8.230 nan 0.000 0.792 86 F N -0.140 119.825 119.950 0.024 0.000 2.399 86 F HA 0.291 4.818 4.527 0.000 0.000 0.313 86 F C 1.841 177.603 175.800 -0.062 0.000 1.202 86 F CA -0.040 57.954 58.000 -0.010 0.000 1.192 86 F CB 0.409 39.407 39.000 -0.003 0.000 1.256 86 F HN -0.201 nan 8.300 nan 0.000 0.558 87 S N -0.528 115.201 115.700 0.047 0.000 2.499 87 S HA 0.297 4.767 4.470 0.000 0.000 0.225 87 S C 0.715 175.192 174.600 -0.204 0.000 1.050 87 S CA 0.189 58.195 58.200 -0.324 0.000 0.928 87 S CB 0.001 62.877 63.200 -0.540 0.000 0.803 87 S HN 0.628 nan 8.310 nan 0.000 0.506 88 A N 2.389 125.190 122.820 -0.031 0.000 2.440 88 A HA 0.540 4.860 4.320 0.000 0.000 0.251 88 A C -0.132 177.485 177.584 0.055 0.000 1.089 88 A CA -0.086 51.961 52.037 0.017 0.000 0.779 88 A CB -0.169 18.863 19.000 0.054 0.000 1.022 88 A HN 0.490 nan 8.150 nan 0.000 0.492 89 M N 3.975 123.592 119.600 0.029 0.000 2.066 89 M HA 0.479 4.959 4.480 0.000 0.000 0.340 89 M C -1.659 174.693 176.300 0.087 0.000 1.053 89 M CA -0.686 54.614 55.300 -0.000 0.000 0.983 89 M CB 0.182 32.630 32.600 -0.254 0.000 1.520 89 M HN 0.496 nan 8.290 nan 0.000 0.428 90 I N 5.662 126.335 120.570 0.172 0.000 2.371 90 I HA 0.255 4.425 4.170 0.000 0.000 0.290 90 I C -0.541 175.663 176.117 0.146 0.000 1.028 90 I CA -0.107 61.278 61.300 0.142 0.000 1.345 90 I CB 1.379 39.398 38.000 0.031 0.000 1.407 90 I HN 0.408 nan 8.210 nan 0.000 0.501 91 V N 7.452 127.436 119.914 0.116 0.000 2.409 91 V HA 0.435 4.556 4.120 0.000 0.000 0.290 91 V C 0.286 176.430 176.094 0.083 0.000 1.017 91 V CA -0.940 61.402 62.300 0.069 0.000 0.841 91 V CB 1.318 33.144 31.823 0.005 0.000 1.003 91 V HN 0.586 nan 8.190 nan 0.000 0.426 92 R N 3.054 123.599 120.500 0.075 0.000 2.543 92 R HA 0.344 4.684 4.340 0.000 0.000 0.277 92 R C 0.103 176.449 176.300 0.076 0.000 1.074 92 R CA -0.404 55.750 56.100 0.090 0.000 1.076 92 R CB 0.870 31.202 30.300 0.053 0.000 0.993 92 R HN 0.574 nan 8.270 nan 0.000 0.459 93 K N 3.153 123.590 120.400 0.061 0.000 2.355 93 K HA 0.050 4.370 4.320 0.000 0.000 0.270 93 K C -1.513 175.155 176.600 0.113 0.000 1.003 93 K CA -0.999 55.363 56.287 0.125 0.000 0.957 93 K CB 0.479 32.963 32.500 -0.026 0.000 0.939 93 K HN 0.439 nan 8.250 nan 0.000 0.482 94 P HA 0.112 nan 4.420 nan 0.000 0.254 94 P C 0.066 177.433 177.300 0.111 0.000 1.494 94 P CA 0.093 63.316 63.100 0.205 0.000 0.961 94 P CB 0.349 32.108 31.700 0.097 0.000 1.493 95 A N 0.523 123.414 122.820 0.118 0.000 2.172 95 A HA -0.161 4.159 4.320 0.000 0.000 0.216 95 A C 1.900 179.537 177.584 0.087 0.000 1.154 95 A CA 1.013 53.091 52.037 0.070 0.000 0.701 95 A CB -1.454 17.569 19.000 0.038 0.000 0.789 95 A HN 0.486 nan 8.150 nan 0.000 0.465 96 H N -1.285 117.749 119.070 -0.060 0.000 2.489 96 H HA 0.039 4.595 4.556 0.000 0.000 0.293 96 H C 1.460 176.811 175.328 0.039 0.000 1.066 96 H CA 1.214 57.159 56.048 -0.172 0.000 1.305 96 H CB -0.474 28.982 29.762 -0.510 0.000 1.386 96 H HN 0.405 nan 8.280 nan 0.000 0.551 97 L N -0.749 120.181 121.223 -0.488 0.000 2.201 97 L HA -0.091 4.250 4.340 0.000 0.000 0.212 97 L C 2.140 179.043 176.870 0.055 0.000 1.105 97 L CA 0.883 55.587 54.840 -0.226 0.000 0.775 97 L CB -0.434 41.496 42.059 -0.215 0.000 0.913 97 L HN 0.267 nan 8.230 nan 0.000 0.440 98 F N 0.887 120.813 119.950 -0.041 0.000 2.163 98 F HA -0.135 4.392 4.527 0.000 0.000 0.297 98 F C 2.172 178.012 175.800 0.066 0.000 1.094 98 F CA 1.273 59.291 58.000 0.031 0.000 1.290 98 F CB -0.157 38.866 39.000 0.039 0.000 1.017 98 F HN -0.136 nan 8.300 nan 0.000 0.483 99 L N -0.178 121.132 121.223 0.145 0.000 2.042 99 L HA -0.247 4.093 4.340 0.000 0.000 0.210 99 L C 2.144 179.074 176.870 0.099 0.000 1.076 99 L CA 1.489 56.406 54.840 0.129 0.000 0.749 99 L CB -0.940 41.293 42.059 0.291 0.000 0.893 99 L HN 0.067 nan 8.230 nan 0.000 0.432 100 D N -0.095 120.396 120.400 0.152 0.000 2.123 100 D HA -0.235 4.405 4.640 0.000 0.000 0.196 100 D C 2.060 178.367 176.300 0.012 0.000 0.992 100 D CA 1.300 55.361 54.000 0.101 0.000 0.833 100 D CB -0.055 40.807 40.800 0.104 0.000 0.954 100 D HN 0.396 nan 8.370 nan 0.000 0.455 101 E N 0.114 120.300 120.200 -0.023 0.000 2.072 101 E HA -0.112 4.238 4.350 0.000 0.000 0.191 101 E C 2.130 178.679 176.600 -0.086 0.000 0.985 101 E CA 0.556 56.938 56.400 -0.031 0.000 0.801 101 E CB -0.016 29.688 29.700 0.007 0.000 0.750 101 E HN 0.257 nan 8.360 nan 0.000 0.452 102 I N -0.316 120.108 120.570 -0.243 0.000 2.761 102 I HA 0.019 4.190 4.170 0.000 0.000 0.261 102 I C 1.261 177.283 176.117 -0.160 0.000 1.198 102 I CA 0.709 61.822 61.300 -0.312 0.000 1.482 102 I CB 0.196 37.846 38.000 -0.583 0.000 1.100 102 I HN 0.349 nan 8.210 nan 0.000 0.445 103 G N 1.565 110.310 108.800 -0.092 0.000 2.207 103 G HA2 -0.177 3.784 3.960 0.000 0.000 0.216 103 G HA3 -0.177 3.784 3.960 0.000 0.000 0.216 103 G C -0.164 174.709 174.900 -0.044 0.000 1.053 103 G CA -0.340 44.727 45.100 -0.056 0.000 0.764 103 G HN 0.112 nan 8.290 nan 0.000 0.495 104 V N 0.750 120.661 119.914 -0.004 0.000 2.347 104 V HA 0.769 4.889 4.120 0.000 0.000 0.280 104 V C 0.945 177.075 176.094 0.059 0.000 1.021 104 V CA -0.268 62.062 62.300 0.049 0.000 0.847 104 V CB 1.251 33.156 31.823 0.137 0.000 0.990 104 V HN 1.141 nan 8.190 nan 0.000 0.444 105 A N 5.609 128.419 122.820 -0.017 0.000 2.366 105 A HA 0.767 5.087 4.320 0.000 0.000 0.249 105 A C -0.611 176.960 177.584 -0.021 0.000 1.084 105 A CA 0.067 52.017 52.037 -0.145 0.000 0.794 105 A CB 0.325 19.260 19.000 -0.109 0.000 1.034 105 A HN 1.144 nan 8.150 nan 0.000 0.491 106 Y N -1.862 118.462 120.300 0.041 0.000 2.670 106 Y HA 0.633 5.183 4.550 0.000 0.000 0.334 106 Y C -1.164 174.748 175.900 0.020 0.000 1.185 106 Y CA -1.958 56.165 58.100 0.040 0.000 1.053 106 Y CB 0.851 39.343 38.460 0.053 0.000 1.298 106 Y HN 0.482 nan 8.280 nan 0.000 0.459 107 D N 1.373 121.928 120.400 0.258 0.000 2.373 107 D HA 0.175 4.815 4.640 0.000 0.000 0.227 107 D C -0.896 175.493 176.300 0.149 0.000 1.091 107 D CA -0.234 53.856 54.000 0.150 0.000 0.840 107 D CB 1.032 41.886 40.800 0.089 0.000 1.060 107 D HN 0.688 nan 8.370 nan 0.000 0.502 108 E N 3.107 123.392 120.200 0.141 0.000 2.289 108 E HA 0.130 4.480 4.350 0.000 0.000 0.278 108 E C -0.288 176.219 176.600 -0.156 0.000 1.032 108 E CA -0.462 55.945 56.400 0.012 0.000 0.854 108 E CB 0.636 30.382 29.700 0.077 0.000 1.046 108 E HN 0.454 nan 8.360 nan 0.000 0.409 109 Q N 2.228 121.802 119.800 -0.377 0.000 2.990 109 Q HA 0.073 4.413 4.340 0.000 0.000 0.255 109 Q C 0.526 176.264 176.000 -0.437 0.000 1.040 109 Q CA -0.460 55.045 55.803 -0.498 0.000 0.897 109 Q CB 0.566 28.711 28.738 -0.988 0.000 1.429 109 Q HN 0.771 nan 8.270 nan 0.000 0.497 110 D N -0.433 119.757 120.400 -0.349 0.000 2.120 110 D HA -0.119 4.521 4.640 0.000 0.000 0.202 110 D C 1.300 177.507 176.300 -0.154 0.000 0.972 110 D CA 2.000 55.891 54.000 -0.182 0.000 0.837 110 D CB -0.121 40.631 40.800 -0.080 0.000 0.989 110 D HN 0.587 nan 8.370 nan 0.000 0.469 111 T N -3.299 111.198 114.554 -0.096 0.000 3.085 111 T HA 0.295 4.645 4.350 0.000 0.000 0.264 111 T C 0.138 174.891 174.700 0.089 0.000 1.019 111 T CA -0.562 61.554 62.100 0.026 0.000 0.910 111 T CB -0.486 68.458 68.868 0.126 0.000 1.059 111 T HN 0.429 nan 8.240 nan 0.000 0.542 112 Y N -0.758 119.475 120.300 -0.113 0.000 2.713 112 Y HA 0.747 5.297 4.550 0.000 0.000 0.335 112 Y C -1.348 174.457 175.900 -0.158 0.000 1.222 112 Y CA -2.088 55.941 58.100 -0.120 0.000 1.061 112 Y CB 1.044 39.467 38.460 -0.061 0.000 1.314 112 Y HN 0.170 nan 8.280 nan 0.000 0.453 113 V N -0.772 119.077 119.914 -0.110 0.000 3.074 113 V HA 0.942 5.062 4.120 0.000 0.000 0.314 113 V C -1.503 174.648 176.094 0.095 0.000 1.117 113 V CA -1.239 60.967 62.300 -0.157 0.000 1.014 113 V CB 1.640 33.175 31.823 -0.480 0.000 1.057 113 V HN 0.870 nan 8.190 nan 0.000 0.438 114 V N 2.508 122.498 119.914 0.127 0.000 2.376 114 V HA 0.444 4.564 4.120 0.000 0.000 0.287 114 V C -0.012 176.183 176.094 0.168 0.000 1.015 114 V CA -0.533 61.867 62.300 0.166 0.000 0.834 114 V CB 1.340 33.266 31.823 0.172 0.000 1.001 114 V HN 0.793 nan 8.190 nan 0.000 0.428 115 V N 5.932 125.930 119.914 0.139 0.000 2.530 115 V HA 0.132 4.252 4.120 0.000 0.000 0.282 115 V C 1.566 177.727 176.094 0.111 0.000 1.048 115 V CA -0.302 62.083 62.300 0.143 0.000 0.997 115 V CB 1.185 33.077 31.823 0.115 0.000 0.987 115 V HN 1.049 nan 8.190 nan 0.000 0.477 116 K N 3.236 123.707 120.400 0.119 0.000 2.147 116 K HA -0.123 4.197 4.320 0.000 0.000 0.205 116 K C 0.704 177.380 176.600 0.126 0.000 1.049 116 K CA 1.333 57.684 56.287 0.107 0.000 0.936 116 K CB 0.121 32.682 32.500 0.101 0.000 0.722 116 K HN 0.678 nan 8.250 nan 0.000 0.446 117 H N -1.178 117.933 119.070 0.068 0.000 2.856 117 H HA 0.354 4.910 4.556 0.000 0.000 0.355 117 H C 0.113 175.473 175.328 0.052 0.000 1.079 117 H CA -0.214 55.879 56.048 0.074 0.000 1.240 117 H CB 2.316 32.132 29.762 0.091 0.000 1.701 117 H HN 0.057 nan 8.280 nan 0.000 0.527 118 A N 3.987 126.941 122.820 0.223 0.000 1.958 118 A HA -0.212 4.108 4.320 0.000 0.000 0.221 118 A C 2.254 179.959 177.584 0.200 0.000 1.178 118 A CA 2.193 54.272 52.037 0.069 0.000 0.642 118 A CB -0.783 18.172 19.000 -0.075 0.000 0.816 118 A HN 0.745 nan 8.150 nan 0.000 0.453 119 A N -0.936 122.154 122.820 0.449 0.000 2.070 119 A HA 0.000 4.320 4.320 0.000 0.000 0.220 119 A C 2.065 179.734 177.584 0.142 0.000 1.159 119 A CA 1.656 53.870 52.037 0.295 0.000 0.656 119 A CB -0.477 18.600 19.000 0.129 0.000 0.800 119 A HN 0.709 nan 8.150 nan 0.000 0.453 120 L N -1.569 119.733 121.223 0.132 0.000 2.072 120 L HA -0.012 4.329 4.340 0.000 0.000 0.205 120 L C 2.134 179.034 176.870 0.050 0.000 1.079 120 L CA 2.104 56.994 54.840 0.083 0.000 0.752 120 L CB -0.778 41.344 42.059 0.106 0.000 0.906 120 L HN 0.434 nan 8.230 nan 0.000 0.436 121 F N 0.187 120.099 119.950 -0.064 0.000 2.069 121 F HA -0.258 4.269 4.527 0.000 0.000 0.298 121 F C 2.240 177.941 175.800 -0.165 0.000 1.113 121 F CA 2.484 60.413 58.000 -0.118 0.000 1.214 121 F CB -0.905 38.003 39.000 -0.153 0.000 0.978 121 F HN 0.083 nan 8.300 nan 0.000 0.474 122 T N 0.095 114.464 114.554 -0.309 0.000 2.708 122 T HA -0.190 4.160 4.350 0.000 0.000 0.266 122 T C 2.268 176.710 174.700 -0.430 0.000 1.037 122 T CA 1.909 63.675 62.100 -0.556 0.000 1.146 122 T CB -0.731 67.687 68.868 -0.750 0.000 0.865 122 T HN 0.510 nan 8.240 nan 0.000 0.435 123 S N 1.342 116.925 115.700 -0.195 0.000 2.368 123 S HA -0.154 4.316 4.470 0.000 0.000 0.225 123 S C 2.176 176.695 174.600 -0.135 0.000 1.030 123 S CA 1.660 59.832 58.200 -0.047 0.000 0.999 123 S CB -1.186 62.062 63.200 0.081 0.000 0.844 123 S HN 0.453 nan 8.310 nan 0.000 0.459 124 T N 2.556 116.992 114.554 -0.196 0.000 2.674 124 T HA 0.083 4.433 4.350 0.000 0.000 0.265 124 T C 1.714 176.240 174.700 -0.289 0.000 1.039 124 T CA 1.388 63.366 62.100 -0.203 0.000 1.150 124 T CB -0.519 68.240 68.868 -0.183 0.000 0.864 124 T HN 0.419 nan 8.240 nan 0.000 0.427 125 I N 0.149 120.416 120.570 -0.505 0.000 2.286 125 I HA -0.144 4.026 4.170 0.000 0.000 0.248 125 I C 2.419 178.371 176.117 -0.275 0.000 1.115 125 I CA 1.255 62.237 61.300 -0.530 0.000 1.392 125 I CB -0.109 37.378 38.000 -0.854 0.000 1.065 125 I HN 0.269 nan 8.210 nan 0.000 0.418 126 M N 0.112 119.565 119.600 -0.245 0.000 2.117 126 M HA -0.234 4.247 4.480 0.000 0.000 0.262 126 M C 2.508 178.773 176.300 -0.058 0.000 1.065 126 M CA 2.245 57.477 55.300 -0.113 0.000 1.114 126 M CB -0.125 32.426 32.600 -0.082 0.000 1.361 126 M HN 0.448 nan 8.290 nan 0.000 0.408 127 S N -0.010 115.650 115.700 -0.066 0.000 2.368 127 S HA -0.185 4.285 4.470 0.000 0.000 0.225 127 S C 1.844 176.434 174.600 -0.016 0.000 1.030 127 S CA 1.369 59.549 58.200 -0.033 0.000 0.999 127 S CB -0.480 62.698 63.200 -0.035 0.000 0.844 127 S HN 0.506 nan 8.310 nan 0.000 0.459 128 K N 0.425 120.815 120.400 -0.017 0.000 2.057 128 K HA 0.056 4.376 4.320 0.000 0.000 0.206 128 K C 2.204 178.850 176.600 0.077 0.000 1.050 128 K CA 1.205 57.516 56.287 0.041 0.000 0.935 128 K CB -0.473 32.077 32.500 0.083 0.000 0.715 128 K HN 0.378 nan 8.250 nan 0.000 0.439 129 L N 1.484 122.765 121.223 0.096 0.000 2.017 129 L HA -0.140 4.200 4.340 0.000 0.000 0.208 129 L C 1.858 178.747 176.870 0.031 0.000 1.073 129 L CA 1.623 56.522 54.840 0.098 0.000 0.745 129 L CB -0.347 41.778 42.059 0.110 0.000 0.894 129 L HN 0.096 nan 8.230 nan 0.000 0.432 130 L N -0.469 120.760 121.223 0.009 0.000 2.291 130 L HA -0.043 4.297 4.340 0.000 0.000 0.214 130 L C 2.560 179.425 176.870 -0.008 0.000 1.120 130 L CA 0.740 55.574 54.840 -0.010 0.000 0.799 130 L CB -0.834 41.215 42.059 -0.015 0.000 0.925 130 L HN 0.388 nan 8.230 nan 0.000 0.446 131 A N 0.019 122.840 122.820 0.002 0.000 2.121 131 A HA -0.078 4.242 4.320 0.000 0.000 0.218 131 A C 1.243 178.828 177.584 0.002 0.000 1.154 131 A CA 0.462 52.500 52.037 0.002 0.000 0.679 131 A CB -0.338 18.665 19.000 0.005 0.000 0.795 131 A HN 0.284 nan 8.150 nan 0.000 0.458 132 R N 0.177 120.678 120.500 0.001 0.000 2.491 132 R HA 0.185 4.525 4.340 0.000 0.000 0.283 132 R C -1.548 174.756 176.300 0.008 0.000 1.072 132 R CA -1.249 54.850 56.100 -0.001 0.000 1.048 132 R CB 0.449 30.744 30.300 -0.009 0.000 0.983 132 R HN 0.200 nan 8.270 nan 0.000 0.450 133 P HA -0.113 nan 4.420 nan 0.000 0.225 133 P C -0.029 177.302 177.300 0.051 0.000 1.156 133 P CA 1.079 64.194 63.100 0.024 0.000 0.787 133 P CB 0.205 31.914 31.700 0.015 0.000 0.802 134 N N -0.241 118.489 118.700 0.050 0.000 2.322 134 N HA 0.040 4.780 4.740 0.000 0.000 0.194 134 N C -0.037 175.558 175.510 0.140 0.000 1.126 134 N CA -0.010 53.093 53.050 0.088 0.000 0.845 134 N CB -0.200 38.316 38.487 0.047 0.000 0.976 134 N HN -0.004 nan 8.380 nan 0.000 0.475 135 V N 0.527 120.488 119.914 0.078 0.000 2.555 135 V HA 0.418 4.538 4.120 0.000 0.000 0.302 135 V C -0.386 175.641 176.094 -0.111 0.000 1.038 135 V CA -0.849 61.455 62.300 0.007 0.000 0.887 135 V CB 1.798 33.613 31.823 -0.014 0.000 0.991 135 V HN 0.100 nan 8.190 nan 0.000 0.434 136 K N 3.906 124.102 120.400 -0.340 0.000 2.507 136 K HA 0.604 4.924 4.320 0.000 0.000 0.251 136 K C -1.569 174.687 176.600 -0.573 0.000 0.943 136 K CA -0.507 55.409 56.287 -0.618 0.000 0.794 136 K CB 1.618 33.352 32.500 -1.277 0.000 1.188 136 K HN 0.518 nan 8.250 nan 0.000 0.428 137 L N 5.589 126.549 121.223 -0.438 0.000 2.255 137 L HA 0.532 4.872 4.340 0.000 0.000 0.289 137 L C -1.554 175.119 176.870 -0.328 0.000 1.046 137 L CA 0.111 54.787 54.840 -0.273 0.000 0.816 137 L CB -0.048 41.942 42.059 -0.114 0.000 1.197 137 L HN 0.596 nan 8.230 nan 0.000 0.427 138 F N 5.452 125.377 119.950 -0.041 0.000 2.359 138 F HA 0.377 4.904 4.527 0.000 0.000 0.355 138 F C 0.514 176.353 175.800 0.065 0.000 1.132 138 F CA -0.825 57.199 58.000 0.039 0.000 1.246 138 F CB -0.270 38.713 39.000 -0.029 0.000 1.569 138 F HN 0.596 nan 8.300 nan 0.000 0.561 139 N N 1.022 119.856 118.700 0.223 0.000 2.434 139 N HA 0.462 5.202 4.740 0.000 0.000 0.266 139 N C 0.748 176.382 175.510 0.206 0.000 1.223 139 N CA 0.049 53.196 53.050 0.160 0.000 0.972 139 N CB 1.114 39.664 38.487 0.105 0.000 1.207 139 N HN 0.536 nan 8.380 nan 0.000 0.525 140 A N -1.688 121.219 122.820 0.145 0.000 2.816 140 A HA -0.119 4.201 4.320 0.000 0.000 0.270 140 A C -0.522 177.214 177.584 0.253 0.000 1.413 140 A CA 1.002 53.141 52.037 0.169 0.000 0.866 140 A CB -2.140 16.958 19.000 0.163 0.000 1.032 140 A HN 0.532 nan 8.150 nan 0.000 0.642 141 V N -0.689 119.321 119.914 0.160 0.000 2.531 141 V HA 0.744 4.864 4.120 0.000 0.000 0.301 141 V C 0.447 176.515 176.094 -0.042 0.000 1.034 141 V CA -0.329 62.019 62.300 0.079 0.000 0.865 141 V CB 1.650 33.502 31.823 0.049 0.000 0.995 141 V HN 1.414 nan 8.190 nan 0.000 0.424 142 A N 3.565 126.338 122.820 -0.078 0.000 2.312 142 A HA 0.889 5.209 4.320 0.000 0.000 0.328 142 A C 0.292 177.835 177.584 -0.069 0.000 1.158 142 A CA -0.282 51.664 52.037 -0.152 0.000 0.821 142 A CB 1.207 20.111 19.000 -0.160 0.000 1.170 142 A HN 1.370 nan 8.150 nan 0.000 0.490 143 A N 1.467 124.254 122.820 -0.056 0.000 2.343 143 A HA 0.452 4.772 4.320 0.000 0.000 0.305 143 A C 0.598 178.221 177.584 0.065 0.000 1.308 143 A CA -0.331 51.703 52.037 -0.005 0.000 0.949 143 A CB -0.199 18.797 19.000 -0.006 0.000 1.148 143 A HN 0.892 nan 8.150 nan 0.000 0.545 144 E N 1.104 121.351 120.200 0.079 0.000 2.250 144 E HA -0.003 4.348 4.350 0.000 0.000 0.192 144 E C -0.170 176.484 176.600 0.089 0.000 0.986 144 E CA 0.484 56.962 56.400 0.129 0.000 0.849 144 E CB 0.350 30.129 29.700 0.132 0.000 0.797 144 E HN 0.782 nan 8.360 nan 0.000 0.482 145 D N -1.215 119.216 120.400 0.052 0.000 2.713 145 D HA 0.302 4.942 4.640 0.000 0.000 0.306 145 D C -1.471 174.840 176.300 0.019 0.000 1.299 145 D CA -0.529 53.492 54.000 0.035 0.000 0.823 145 D CB 1.100 41.915 40.800 0.025 0.000 1.353 145 D HN -0.156 nan 8.370 nan 0.000 0.447 146 L N 0.840 122.071 121.223 0.013 0.000 2.352 146 L HA 0.576 4.916 4.340 0.000 0.000 0.269 146 L C 0.140 177.010 176.870 -0.001 0.000 1.034 146 L CA -1.004 53.840 54.840 0.006 0.000 0.806 146 L CB 1.469 43.533 42.059 0.008 0.000 1.244 146 L HN 0.310 nan 8.230 nan 0.000 0.447 147 I N 1.847 122.415 120.570 -0.004 0.000 2.325 147 I HA 0.302 4.472 4.170 0.000 0.000 0.291 147 I C -0.715 175.400 176.117 -0.004 0.000 1.019 147 I CA -0.446 60.850 61.300 -0.007 0.000 1.302 147 I CB 1.500 39.493 38.000 -0.011 0.000 1.401 147 I HN 0.165 nan 8.210 nan 0.000 0.485 148 V N 6.965 126.876 119.914 -0.004 0.000 2.525 148 V HA 0.375 4.495 4.120 0.000 0.000 0.299 148 V C -0.408 175.683 176.094 -0.005 0.000 1.034 148 V CA -0.819 61.479 62.300 -0.003 0.000 0.863 148 V CB 1.836 33.657 31.823 -0.003 0.000 0.999 148 V HN 0.641 nan 8.190 nan 0.000 0.423 149 K N 3.332 123.729 120.400 -0.004 0.000 2.413 149 K HA 0.703 5.023 4.320 0.000 0.000 0.257 149 K C 0.812 177.409 176.600 -0.004 0.000 0.946 149 K CA 0.019 56.303 56.287 -0.005 0.000 0.823 149 K CB 2.005 34.502 32.500 -0.005 0.000 1.109 149 K HN 0.941 nan 8.250 nan 0.000 0.427 150 G N 3.262 112.060 108.800 -0.005 0.000 2.634 150 G HA2 -0.437 3.523 3.960 0.000 0.000 0.318 150 G HA3 -0.437 3.523 3.960 0.000 0.000 0.318 150 G C 0.438 175.336 174.900 -0.004 0.000 1.207 150 G CA 0.676 45.773 45.100 -0.004 0.000 0.987 150 G HN 0.779 nan 8.290 nan 0.000 0.547 151 N N 0.833 119.531 118.700 -0.004 0.000 2.251 151 N HA 0.154 4.894 4.740 0.000 0.000 0.217 151 N C 0.575 176.083 175.510 -0.002 0.000 1.124 151 N CA 0.119 53.167 53.050 -0.003 0.000 0.843 151 N CB 0.114 38.600 38.487 -0.003 0.000 1.024 151 N HN 0.579 nan 8.380 nan 0.000 0.501 152 R N 0.723 121.221 120.500 -0.002 0.000 2.575 152 R HA 0.281 4.622 4.340 0.000 0.000 0.293 152 R C -1.238 175.062 176.300 -0.000 0.000 0.983 152 R CA -0.512 55.588 56.100 -0.000 0.000 0.887 152 R CB 1.778 32.078 30.300 -0.000 0.000 1.184 152 R HN -0.164 nan 8.270 nan 0.000 0.445 153 V N 3.493 123.408 119.914 0.002 0.000 2.521 153 V HA 0.283 4.403 4.120 0.000 0.000 0.286 153 V C 1.046 177.142 176.094 0.003 0.000 1.034 153 V CA 0.684 62.986 62.300 0.003 0.000 1.045 153 V CB 1.337 33.163 31.823 0.006 0.000 0.974 153 V HN 1.034 nan 8.190 nan 0.000 0.480 154 G N 2.376 111.176 108.800 0.001 0.000 3.969 154 G HA2 0.623 4.583 3.960 0.000 0.000 0.291 154 G HA3 0.623 4.583 3.960 0.000 0.000 0.291 154 G C 0.313 175.212 174.900 -0.001 0.000 1.016 154 G CA 0.469 45.569 45.100 -0.000 0.000 0.819 154 G HN 1.354 nan 8.290 nan 0.000 0.493 155 G N -0.937 107.863 108.800 -0.000 0.000 2.278 155 G HA2 0.446 4.406 3.960 0.000 0.000 0.265 155 G HA3 0.446 4.406 3.960 0.000 0.000 0.265 155 G C -1.076 173.820 174.900 -0.007 0.000 1.329 155 G CA 0.371 45.469 45.100 -0.003 0.000 1.017 155 G HN 1.407 nan 8.290 nan 0.000 0.472 156 V N -2.962 116.941 119.914 -0.018 0.000 3.078 156 V HA 0.899 5.019 4.120 0.000 0.000 0.311 156 V C -0.334 175.737 176.094 -0.038 0.000 1.138 156 V CA -1.063 61.224 62.300 -0.022 0.000 1.007 156 V CB 1.648 33.457 31.823 -0.024 0.000 1.045 156 V HN 1.341 nan 8.190 nan 0.000 0.432 157 V N 2.719 122.616 119.914 -0.028 0.000 2.370 157 V HA 0.728 4.848 4.120 0.000 0.000 0.283 157 V C 0.494 176.563 176.094 -0.041 0.000 1.023 157 V CA 0.363 62.643 62.300 -0.034 0.000 0.857 157 V CB 1.400 33.216 31.823 -0.012 0.000 0.985 157 V HN 1.247 nan 8.190 nan 0.000 0.443 158 T N 1.590 116.094 114.554 -0.083 0.000 2.924 158 T HA 0.731 5.081 4.350 0.000 0.000 0.291 158 T C -0.642 173.977 174.700 -0.134 0.000 1.045 158 T CA -0.834 61.193 62.100 -0.122 0.000 1.015 158 T CB 2.545 71.284 68.868 -0.216 0.000 1.103 158 T HN 0.501 nan 8.240 nan 0.000 0.496 159 N N -0.803 117.814 118.700 -0.138 0.000 2.823 159 N HA 0.269 5.009 4.740 0.000 0.000 0.251 159 N C -1.670 173.755 175.510 -0.142 0.000 1.392 159 N CA -0.961 51.988 53.050 -0.168 0.000 0.864 159 N CB 1.375 39.870 38.487 0.015 0.000 1.481 159 N HN 0.828 nan 8.380 nan 0.000 0.508 160 W N 1.566 122.887 121.300 0.034 0.000 2.314 160 W HA 0.184 4.844 4.660 0.000 0.000 0.339 160 W C 1.684 178.217 176.519 0.023 0.000 1.293 160 W CA -0.205 57.156 57.345 0.026 0.000 1.288 160 W CB 0.189 29.661 29.460 0.020 0.000 1.186 160 W HN 0.663 nan 8.180 nan 0.000 0.566 161 A N 3.264 126.239 122.820 0.258 0.000 1.908 161 A HA -0.212 4.108 4.320 0.000 0.000 0.218 161 A C 1.856 179.563 177.584 0.205 0.000 1.181 161 A CA 1.383 53.518 52.037 0.162 0.000 0.627 161 A CB -0.619 18.418 19.000 0.062 0.000 0.818 161 A HN 0.781 nan 8.150 nan 0.000 0.445 162 L N -0.638 120.691 121.223 0.176 0.000 2.191 162 L HA -0.141 4.199 4.340 0.000 0.000 0.212 162 L C 2.422 179.342 176.870 0.083 0.000 1.103 162 L CA 0.694 55.607 54.840 0.121 0.000 0.769 162 L CB -0.381 41.718 42.059 0.067 0.000 0.908 162 L HN 0.263 nan 8.230 nan 0.000 0.438 163 V N -0.129 119.848 119.914 0.106 0.000 2.323 163 V HA -0.213 3.907 4.120 0.000 0.000 0.244 163 V C 2.708 178.652 176.094 -0.251 0.000 1.041 163 V CA 1.661 63.962 62.300 0.003 0.000 1.025 163 V CB -0.718 31.190 31.823 0.141 0.000 0.656 163 V HN 0.464 nan 8.190 nan 0.000 0.451 164 A N -0.881 121.895 122.820 -0.073 0.000 2.024 164 A HA -0.270 4.050 4.320 0.000 0.000 0.220 164 A C 2.075 179.616 177.584 -0.072 0.000 1.164 164 A CA 1.764 53.768 52.037 -0.056 0.000 0.643 164 A CB -0.406 18.735 19.000 0.235 0.000 0.806 164 A HN 0.658 nan 8.150 nan 0.000 0.451 165 Q N -1.014 118.796 119.800 0.016 0.000 2.360 165 Q HA 0.131 4.471 4.340 0.000 0.000 0.202 165 Q C 0.171 176.226 176.000 0.091 0.000 0.915 165 Q CA 0.113 55.931 55.803 0.025 0.000 0.943 165 Q CB 0.293 29.093 28.738 0.103 0.000 1.064 165 Q HN 0.569 nan 8.270 nan 0.000 0.511 166 N N -0.541 118.166 118.700 0.011 0.000 2.365 166 N HA 0.049 4.789 4.740 0.000 0.000 0.257 166 N C 0.115 175.670 175.510 0.076 0.000 1.287 166 N CA 0.042 53.146 53.050 0.091 0.000 0.882 166 N CB 0.602 39.083 38.487 -0.011 0.000 1.250 166 N HN 0.224 nan 8.380 nan 0.000 0.507 167 H N -0.124 119.075 119.070 0.214 0.000 2.521 167 H HA -0.071 4.485 4.556 0.000 0.000 0.286 167 H C 1.497 176.919 175.328 0.156 0.000 1.034 167 H CA 1.015 57.148 56.048 0.141 0.000 1.278 167 H CB 0.062 29.888 29.762 0.107 0.000 1.386 167 H HN 0.661 nan 8.280 nan 0.000 0.567 168 H N -1.341 117.795 119.070 0.110 0.000 2.548 168 H HA 0.059 4.615 4.556 0.000 0.000 0.268 168 H C 1.700 177.055 175.328 0.046 0.000 0.975 168 H CA 1.184 57.271 56.048 0.065 0.000 1.195 168 H CB 0.310 30.096 29.762 0.039 0.000 1.397 168 H HN 0.220 nan 8.280 nan 0.000 0.572 169 T N -3.243 111.166 114.554 -0.241 0.000 2.959 169 T HA 0.163 4.513 4.350 0.000 0.000 0.254 169 T C 0.553 175.199 174.700 -0.091 0.000 1.003 169 T CA -0.487 61.462 62.100 -0.251 0.000 0.950 169 T CB 0.470 69.099 68.868 -0.399 0.000 1.090 169 T HN 0.185 nan 8.240 nan 0.000 0.503 170 Q N 1.054 120.839 119.800 -0.025 0.000 2.484 170 Q HA 0.588 4.928 4.340 0.000 0.000 0.285 170 Q C -0.702 175.324 176.000 0.045 0.000 1.097 170 Q CA -0.693 55.117 55.803 0.011 0.000 0.802 170 Q CB 1.977 30.728 28.738 0.022 0.000 1.444 170 Q HN 0.179 nan 8.270 nan 0.000 0.429 171 S N 0.267 115.990 115.700 0.038 0.000 2.560 171 S HA 0.028 4.498 4.470 0.000 0.000 0.276 171 S C 0.278 174.919 174.600 0.068 0.000 1.350 171 S CA -0.311 57.915 58.200 0.044 0.000 1.024 171 S CB 0.181 63.401 63.200 0.033 0.000 0.864 171 S HN 0.563 nan 8.310 nan 0.000 0.536 172 C N 2.614 121.948 119.300 0.056 0.000 2.679 172 C HA 0.215 4.675 4.460 0.000 0.000 0.417 172 C C 0.595 175.636 174.990 0.085 0.000 1.302 172 C CA 0.010 59.066 59.018 0.063 0.000 1.973 172 C CB -1.062 26.684 27.740 0.009 0.000 2.715 172 C HN 0.697 nan 8.230 nan 0.000 0.628 173 M N 3.154 122.832 119.600 0.130 0.000 2.031 173 M HA 0.209 4.689 4.480 0.000 0.000 0.273 173 M C -0.841 175.544 176.300 0.140 0.000 0.904 173 M CA -0.275 55.116 55.300 0.152 0.000 0.963 173 M CB 0.854 33.580 32.600 0.209 0.000 1.707 173 M HN 0.610 nan 8.290 nan 0.000 0.427 174 D N 4.829 125.271 120.400 0.071 0.000 2.378 174 D HA 0.209 4.849 4.640 0.000 0.000 0.238 174 D C -1.929 174.400 176.300 0.049 0.000 1.180 174 D CA -0.429 53.593 54.000 0.037 0.000 0.895 174 D CB 0.589 41.398 40.800 0.016 0.000 1.192 174 D HN 0.269 nan 8.370 nan 0.000 0.438 175 P HA 0.188 nan 4.420 nan 0.000 0.282 175 P C -0.270 177.003 177.300 -0.045 0.000 1.287 175 P CA -0.605 62.493 63.100 -0.003 0.000 0.792 175 P CB 1.127 32.832 31.700 0.007 0.000 1.163 176 N N -1.280 117.364 118.700 -0.093 0.000 2.671 176 N HA 0.519 5.259 4.740 0.000 0.000 0.303 176 N C -1.254 174.194 175.510 -0.102 0.000 1.277 176 N CA -0.588 52.394 53.050 -0.112 0.000 0.933 176 N CB 1.213 39.591 38.487 -0.181 0.000 1.190 176 N HN 0.267 nan 8.380 nan 0.000 0.600 177 V N -1.464 118.388 119.914 -0.104 0.000 2.888 177 V HA 0.647 4.767 4.120 0.000 0.000 0.309 177 V C -0.708 175.328 176.094 -0.098 0.000 1.114 177 V CA -0.934 61.316 62.300 -0.083 0.000 0.940 177 V CB 1.703 33.493 31.823 -0.055 0.000 1.021 177 V HN 0.705 nan 8.190 nan 0.000 0.426 178 M N 2.679 122.227 119.600 -0.086 0.000 2.151 178 M HA 0.612 5.093 4.480 0.000 0.000 0.290 178 M C -0.831 175.447 176.300 -0.036 0.000 0.965 178 M CA -0.218 55.038 55.300 -0.073 0.000 0.930 178 M CB 1.892 34.432 32.600 -0.101 0.000 1.560 178 M HN 0.891 nan 8.290 nan 0.000 0.438 179 E N 3.031 123.217 120.200 -0.023 0.000 2.331 179 E HA 0.672 5.023 4.350 0.000 0.000 0.272 179 E C -0.881 175.721 176.600 0.004 0.000 1.036 179 E CA -0.359 56.034 56.400 -0.011 0.000 0.864 179 E CB 1.589 31.281 29.700 -0.013 0.000 1.035 179 E HN 0.738 nan 8.360 nan 0.000 0.408 180 A N 2.392 125.216 122.820 0.007 0.000 2.549 180 A HA 0.275 4.595 4.320 0.000 0.000 0.297 180 A C 0.193 177.785 177.584 0.013 0.000 1.061 180 A CA -0.723 51.325 52.037 0.019 0.000 0.690 180 A CB 1.337 20.354 19.000 0.028 0.000 1.287 180 A HN 0.609 nan 8.150 nan 0.000 0.402 181 K N 0.075 120.484 120.400 0.015 0.000 2.097 181 K HA 0.036 4.356 4.320 0.000 0.000 0.205 181 K C 0.045 176.653 176.600 0.014 0.000 1.050 181 K CA 1.556 57.850 56.287 0.011 0.000 0.938 181 K CB -0.014 32.492 32.500 0.010 0.000 0.718 181 K HN 0.590 nan 8.250 nan 0.000 0.442 182 I N 0.125 120.707 120.570 0.020 0.000 2.619 182 I HA 0.149 4.320 4.170 0.000 0.000 0.292 182 I C -1.547 174.585 176.117 0.025 0.000 1.100 182 I CA -0.902 60.411 61.300 0.020 0.000 1.043 182 I CB 2.224 40.237 38.000 0.021 0.000 1.239 182 I HN -0.335 nan 8.210 nan 0.000 0.420 183 V N 7.419 127.347 119.914 0.022 0.000 2.435 183 V HA 0.477 4.597 4.120 0.000 0.000 0.290 183 V C -0.487 175.622 176.094 0.026 0.000 1.030 183 V CA -0.698 61.617 62.300 0.024 0.000 0.881 183 V CB 1.620 33.454 31.823 0.019 0.000 0.983 183 V HN 0.468 nan 8.190 nan 0.000 0.445 184 V N 4.070 124.002 119.914 0.030 0.000 2.328 184 V HA 0.333 4.453 4.120 0.000 0.000 0.278 184 V C 0.370 176.483 176.094 0.031 0.000 1.021 184 V CA -0.148 62.171 62.300 0.031 0.000 0.838 184 V CB 1.571 33.416 31.823 0.036 0.000 0.999 184 V HN 0.864 nan 8.190 nan 0.000 0.447 185 S N 3.609 119.326 115.700 0.029 0.000 2.430 185 S HA 0.437 4.908 4.470 0.000 0.000 0.289 185 S C 0.416 175.036 174.600 0.034 0.000 1.143 185 S CA -0.468 57.750 58.200 0.031 0.000 1.067 185 S CB 0.600 63.819 63.200 0.031 0.000 0.964 185 S HN 0.775 nan 8.310 nan 0.000 0.485 186 S N 3.984 119.705 115.700 0.036 0.000 2.526 186 S HA 0.173 4.643 4.470 0.000 0.000 0.220 186 S C 0.230 174.852 174.600 0.038 0.000 1.159 186 S CA -0.558 57.665 58.200 0.038 0.000 1.196 186 S CB -0.247 62.978 63.200 0.041 0.000 1.225 186 S HN 0.776 nan 8.310 nan 0.000 0.432 187 C N 2.047 121.373 119.300 0.042 0.000 2.613 187 C HA 0.526 4.986 4.460 0.000 0.000 0.273 187 C C 1.852 176.867 174.990 0.041 0.000 1.304 187 C CA 0.100 59.146 59.018 0.047 0.000 1.702 187 C CB -1.866 25.915 27.740 0.068 0.000 1.792 187 C HN 0.987 nan 8.230 nan 0.000 0.588 188 G N 1.617 110.437 108.800 0.033 0.000 2.645 188 G HA2 -0.266 3.694 3.960 0.000 0.000 0.246 188 G HA3 -0.266 3.694 3.960 0.000 0.000 0.246 188 G C 0.147 175.077 174.900 0.050 0.000 1.322 188 G CA 0.866 45.971 45.100 0.008 0.000 0.898 188 G HN 0.809 nan 8.290 nan 0.000 0.573 189 H N -1.342 117.747 119.070 0.031 0.000 3.046 189 H HA 0.479 5.036 4.556 0.000 0.000 0.262 189 H C 0.414 175.763 175.328 0.035 0.000 1.044 189 H CA 0.558 56.622 56.048 0.028 0.000 1.209 189 H CB 0.431 30.198 29.762 0.008 0.000 1.507 189 H HN 0.429 nan 8.280 nan 0.000 0.507 190 D N 1.013 121.078 120.400 -0.560 0.000 2.225 190 D HA 0.434 5.074 4.640 0.000 0.000 0.249 190 D C 0.847 177.107 176.300 -0.067 0.000 1.052 190 D CA 1.423 55.208 54.000 -0.359 0.000 0.909 190 D CB 1.649 42.196 40.800 -0.423 0.000 1.186 190 D HN 0.703 nan 8.370 nan 0.000 0.431 191 G N 2.584 111.385 108.800 0.002 0.000 2.728 191 G HA2 -0.174 3.786 3.960 0.000 0.000 0.294 191 G HA3 -0.174 3.786 3.960 0.000 0.000 0.294 191 G C -1.720 173.188 174.900 0.014 0.000 1.342 191 G CA -0.295 44.826 45.100 0.035 0.000 0.866 191 G HN 0.387 nan 8.290 nan 0.000 0.534 192 P HA 0.111 nan 4.420 nan 0.000 0.222 192 P C 1.375 178.523 177.300 -0.254 0.000 1.153 192 P CA 1.248 64.237 63.100 -0.186 0.000 0.798 192 P CB -0.012 31.496 31.700 -0.320 0.000 0.796 193 F N 0.440 120.397 119.950 0.012 0.000 2.765 193 F HA 0.288 4.816 4.527 0.000 0.000 0.302 193 F C 1.775 177.582 175.800 0.012 0.000 1.111 193 F CA -0.342 57.668 58.000 0.016 0.000 1.359 193 F CB -0.596 38.417 39.000 0.022 0.000 1.097 193 F HN -0.138 nan 8.300 nan 0.000 0.577 194 G N 0.474 109.358 108.800 0.140 0.000 2.265 194 G HA2 0.244 4.204 3.960 0.000 0.000 0.240 194 G HA3 0.244 4.204 3.960 0.000 0.000 0.240 194 G C 0.874 175.832 174.900 0.096 0.000 1.270 194 G CA 0.108 45.262 45.100 0.089 0.000 0.901 194 G HN 0.678 nan 8.290 nan 0.000 0.507 195 A N 1.982 124.857 122.820 0.092 0.000 2.822 195 A HA -0.201 4.119 4.320 0.000 0.000 0.287 195 A C 1.940 179.572 177.584 0.079 0.000 1.479 195 A CA 1.696 53.782 52.037 0.082 0.000 0.779 195 A CB -2.224 16.823 19.000 0.079 0.000 1.022 195 A HN 1.160 nan 8.150 nan 0.000 0.532 196 T N -0.679 113.937 114.554 0.102 0.000 2.665 196 T HA -0.084 4.266 4.350 0.000 0.000 0.268 196 T C 2.137 176.880 174.700 0.073 0.000 1.035 196 T CA 2.543 64.706 62.100 0.106 0.000 1.151 196 T CB -0.395 68.566 68.868 0.156 0.000 0.862 196 T HN 1.262 nan 8.240 nan 0.000 0.438 197 G N 1.288 110.125 108.800 0.062 0.000 2.394 197 G HA2 -0.140 3.820 3.960 0.000 0.000 0.214 197 G HA3 -0.140 3.820 3.960 0.000 0.000 0.214 197 G C 1.841 176.764 174.900 0.037 0.000 1.176 197 G CA 1.125 46.252 45.100 0.045 0.000 0.786 197 G HN 0.547 nan 8.290 nan 0.000 0.533 198 V N -0.950 118.988 119.914 0.039 0.000 2.515 198 V HA 0.021 4.141 4.120 0.000 0.000 0.250 198 V C 2.396 178.508 176.094 0.029 0.000 1.058 198 V CA 2.105 64.424 62.300 0.032 0.000 1.064 198 V CB -0.566 31.277 31.823 0.034 0.000 0.675 198 V HN 0.255 nan 8.190 nan 0.000 0.461 199 K N 0.259 120.680 120.400 0.035 0.000 2.103 199 K HA -0.188 4.133 4.320 0.000 0.000 0.207 199 K C 2.446 179.059 176.600 0.022 0.000 1.048 199 K CA 1.795 58.099 56.287 0.029 0.000 0.930 199 K CB -0.271 32.249 32.500 0.033 0.000 0.716 199 K HN 0.338 nan 8.250 nan 0.000 0.444 200 R N 1.620 122.136 120.500 0.026 0.000 2.075 200 R HA -0.006 4.334 4.340 0.000 0.000 0.232 200 R C 2.030 178.336 176.300 0.010 0.000 1.126 200 R CA 1.129 57.241 56.100 0.020 0.000 0.963 200 R CB -0.704 29.613 30.300 0.027 0.000 0.858 200 R HN 0.140 nan 8.270 nan 0.000 0.435 201 L N 0.525 121.755 121.223 0.010 0.000 2.081 201 L HA -0.222 4.118 4.340 0.000 0.000 0.212 201 L C 2.296 179.160 176.870 -0.009 0.000 1.080 201 L CA 1.797 56.638 54.840 0.002 0.000 0.754 201 L CB -0.530 41.531 42.059 0.004 0.000 0.893 201 L HN 0.171 nan 8.230 nan 0.000 0.433 202 K N 0.698 121.093 120.400 -0.007 0.000 2.062 202 K HA -0.119 4.201 4.320 0.000 0.000 0.205 202 K C 2.173 178.760 176.600 -0.022 0.000 1.051 202 K CA 1.861 58.135 56.287 -0.022 0.000 0.941 202 K CB -0.387 32.105 32.500 -0.012 0.000 0.719 202 K HN 0.288 nan 8.250 nan 0.000 0.440 203 S N 0.743 116.437 115.700 -0.009 0.000 2.481 203 S HA -0.070 4.400 4.470 0.000 0.000 0.231 203 S C 1.834 176.427 174.600 -0.011 0.000 0.996 203 S CA 0.823 59.017 58.200 -0.009 0.000 0.942 203 S CB -0.788 62.411 63.200 -0.002 0.000 0.768 203 S HN 0.544 nan 8.310 nan 0.000 0.520 204 I N -2.781 117.782 120.570 -0.011 0.000 3.883 204 I HA 0.538 4.708 4.170 0.000 0.000 0.326 204 I C 1.352 177.458 176.117 -0.017 0.000 1.283 204 I CA 0.277 61.571 61.300 -0.012 0.000 1.161 204 I CB -0.342 37.654 38.000 -0.007 0.000 1.012 204 I HN 0.362 nan 8.210 nan 0.000 0.421 205 G N 1.888 110.672 108.800 -0.025 0.000 2.141 205 G HA2 -0.274 3.686 3.960 0.000 0.000 0.231 205 G HA3 -0.274 3.686 3.960 0.000 0.000 0.231 205 G C 0.608 175.487 174.900 -0.034 0.000 0.984 205 G CA 0.464 45.543 45.100 -0.035 0.000 0.660 205 G HN 0.395 nan 8.290 nan 0.000 0.525 206 M N -0.083 119.501 119.600 -0.027 0.000 2.447 206 M HA 0.350 4.830 4.480 0.000 0.000 0.264 206 M C 1.431 177.715 176.300 -0.026 0.000 1.095 206 M CA 1.227 56.514 55.300 -0.022 0.000 1.125 206 M CB 0.097 32.689 32.600 -0.012 0.000 1.389 206 M HN 0.582 nan 8.290 nan 0.000 0.459 207 I N -5.088 115.460 120.570 -0.036 0.000 3.108 207 I HA 0.438 4.608 4.170 0.000 0.000 0.312 207 I C -0.342 175.713 176.117 -0.103 0.000 1.095 207 I CA -0.955 60.317 61.300 -0.047 0.000 1.000 207 I CB 1.522 39.509 38.000 -0.022 0.000 1.229 207 I HN -0.254 nan 8.210 nan 0.000 0.454 208 D N -0.497 119.806 120.400 -0.161 0.000 2.338 208 D HA 0.159 4.799 4.640 0.000 0.000 0.224 208 D C -0.380 175.525 176.300 -0.660 0.000 0.967 208 D CA 1.343 55.090 54.000 -0.421 0.000 0.896 208 D CB 0.199 40.727 40.800 -0.453 0.000 1.028 208 D HN 0.629 nan 8.370 nan 0.000 0.493 209 H N -1.872 117.199 119.070 0.001 0.000 2.961 209 H HA 0.582 5.138 4.556 0.000 0.000 0.371 209 H C -1.084 174.245 175.328 0.002 0.000 1.190 209 H CA -0.860 55.188 56.048 0.000 0.000 1.138 209 H CB 2.377 32.138 29.762 -0.002 0.000 1.816 209 H HN -0.370 nan 8.280 nan 0.000 0.551 210 V N 3.337 123.327 119.914 0.127 0.000 2.320 210 V HA 0.156 4.276 4.120 0.000 0.000 0.268 210 V C -1.790 174.342 176.094 0.062 0.000 1.021 210 V CA -1.157 61.188 62.300 0.076 0.000 0.813 210 V CB 0.843 32.695 31.823 0.049 0.000 1.054 210 V HN 0.772 nan 8.190 nan 0.000 0.444 211 P HA 0.037 nan 4.420 nan 0.000 0.219 211 P C 0.945 178.245 177.300 0.001 0.000 1.146 211 P CA 1.643 64.750 63.100 0.013 0.000 0.808 211 P CB 0.059 31.754 31.700 -0.009 0.000 0.779 212 G N 0.055 108.858 108.800 0.005 0.000 2.733 212 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 212 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 212 G C -0.105 174.775 174.900 -0.033 0.000 1.373 212 G CA -0.354 44.739 45.100 -0.010 0.000 0.838 212 G HN 0.403 nan 8.290 nan 0.000 0.588 213 M N 0.199 119.764 119.600 -0.059 0.000 2.252 213 M HA 0.465 4.945 4.480 0.000 0.000 0.333 213 M C 0.546 176.797 176.300 -0.082 0.000 1.111 213 M CA 0.180 55.430 55.300 -0.084 0.000 1.140 213 M CB 0.435 32.944 32.600 -0.151 0.000 1.538 213 M HN 0.557 nan 8.290 nan 0.000 0.448 214 K N 1.699 122.057 120.400 -0.071 0.000 2.362 214 K HA 0.684 5.004 4.320 0.000 0.000 0.245 214 K C 0.187 176.743 176.600 -0.074 0.000 1.040 214 K CA -0.571 55.678 56.287 -0.063 0.000 0.961 214 K CB 0.838 33.308 32.500 -0.050 0.000 1.252 214 K HN 0.867 nan 8.250 nan 0.000 0.503 215 A N 0.749 123.533 122.820 -0.061 0.000 2.346 215 A HA 0.164 4.485 4.320 0.000 0.000 0.255 215 A C -0.270 177.276 177.584 -0.063 0.000 1.113 215 A CA -0.234 51.766 52.037 -0.062 0.000 0.798 215 A CB 0.002 18.973 19.000 -0.049 0.000 1.073 215 A HN 0.633 nan 8.150 nan 0.000 0.502 216 L N 0.290 121.476 121.223 -0.062 0.000 2.349 216 L HA 0.459 4.799 4.340 0.000 0.000 0.275 216 L C -0.774 176.063 176.870 -0.055 0.000 1.115 216 L CA 0.076 54.878 54.840 -0.064 0.000 0.820 216 L CB 0.697 42.717 42.059 -0.065 0.000 1.135 216 L HN 0.761 nan 8.230 nan 0.000 0.445 217 D N 4.361 124.727 120.400 -0.056 0.000 2.474 217 D HA 0.120 4.760 4.640 0.000 0.000 0.234 217 D C 0.430 176.699 176.300 -0.052 0.000 1.323 217 D CA -0.335 53.636 54.000 -0.048 0.000 0.915 217 D CB 0.706 41.481 40.800 -0.042 0.000 1.487 217 D HN 0.559 nan 8.370 nan 0.000 0.524 218 M N 0.985 120.551 119.600 -0.057 0.000 2.108 218 M HA -0.127 4.353 4.480 0.000 0.000 0.261 218 M C 1.630 177.900 176.300 -0.050 0.000 1.066 218 M CA 1.210 56.472 55.300 -0.062 0.000 1.107 218 M CB -0.167 32.391 32.600 -0.071 0.000 1.356 218 M HN 0.316 nan 8.290 nan 0.000 0.406 219 N N -0.307 118.368 118.700 -0.042 0.000 2.166 219 N HA -0.106 4.634 4.740 0.000 0.000 0.186 219 N C 1.655 177.148 175.510 -0.029 0.000 1.019 219 N CA 1.820 54.851 53.050 -0.031 0.000 0.856 219 N CB -0.357 38.115 38.487 -0.025 0.000 0.993 219 N HN 0.382 nan 8.380 nan 0.000 0.426 220 T N 1.047 115.583 114.554 -0.031 0.000 2.812 220 T HA 0.052 4.402 4.350 0.000 0.000 0.264 220 T C 2.069 176.750 174.700 -0.032 0.000 1.042 220 T CA 1.035 63.118 62.100 -0.029 0.000 1.140 220 T CB -0.142 68.709 68.868 -0.029 0.000 0.870 220 T HN 0.287 nan 8.240 nan 0.000 0.445 221 A N 1.857 124.652 122.820 -0.040 0.000 1.873 221 A HA -0.106 4.214 4.320 0.000 0.000 0.215 221 A C 2.225 179.783 177.584 -0.043 0.000 1.186 221 A CA 1.386 53.396 52.037 -0.045 0.000 0.616 221 A CB -0.482 18.484 19.000 -0.058 0.000 0.823 221 A HN 0.513 nan 8.150 nan 0.000 0.442 222 E N -0.221 119.951 120.200 -0.046 0.000 2.072 222 E HA -0.179 4.171 4.350 0.000 0.000 0.191 222 E C 1.484 178.064 176.600 -0.034 0.000 0.985 222 E CA 1.172 57.545 56.400 -0.044 0.000 0.801 222 E CB -0.256 29.417 29.700 -0.046 0.000 0.750 222 E HN 0.516 nan 8.360 nan 0.000 0.452 223 D N 0.743 121.127 120.400 -0.027 0.000 2.117 223 D HA -0.123 4.517 4.640 0.000 0.000 0.197 223 D C 1.896 178.183 176.300 -0.021 0.000 0.987 223 D CA 1.314 55.301 54.000 -0.021 0.000 0.829 223 D CB -0.291 40.499 40.800 -0.017 0.000 0.961 223 D HN 0.146 nan 8.370 nan 0.000 0.460 224 A N 1.028 123.835 122.820 -0.023 0.000 1.877 224 A HA -0.163 4.157 4.320 0.000 0.000 0.216 224 A C 2.153 179.725 177.584 -0.020 0.000 1.186 224 A CA 0.962 52.987 52.037 -0.020 0.000 0.620 224 A CB -0.528 18.458 19.000 -0.022 0.000 0.822 224 A HN 0.119 nan 8.150 nan 0.000 0.443 225 I N 0.007 120.563 120.570 -0.024 0.000 2.179 225 I HA -0.180 3.990 4.170 0.000 0.000 0.242 225 I C 2.557 178.661 176.117 -0.021 0.000 1.088 225 I CA 1.156 62.443 61.300 -0.022 0.000 1.357 225 I CB -1.467 36.517 38.000 -0.028 0.000 1.051 225 I HN 0.142 nan 8.210 nan 0.000 0.409 226 V N 1.002 120.900 119.914 -0.026 0.000 2.287 226 V HA -0.286 3.834 4.120 0.000 0.000 0.248 226 V C 2.775 178.858 176.094 -0.019 0.000 1.053 226 V CA 2.090 64.374 62.300 -0.027 0.000 1.027 226 V CB -0.856 30.948 31.823 -0.032 0.000 0.646 226 V HN 0.391 nan 8.190 nan 0.000 0.447 227 R N -0.197 120.294 120.500 -0.016 0.000 2.091 227 R HA -0.156 4.184 4.340 0.000 0.000 0.238 227 R C 2.110 178.405 176.300 -0.008 0.000 1.136 227 R CA 1.777 57.870 56.100 -0.011 0.000 0.959 227 R CB -0.244 30.049 30.300 -0.010 0.000 0.856 227 R HN 0.473 nan 8.270 nan 0.000 0.437 228 L N 0.297 121.515 121.223 -0.008 0.000 2.509 228 L HA 0.071 4.411 4.340 0.000 0.000 0.222 228 L C 0.444 177.313 176.870 -0.002 0.000 1.123 228 L CA 0.027 54.865 54.840 -0.004 0.000 0.856 228 L CB 0.145 42.201 42.059 -0.004 0.000 0.985 228 L HN 0.050 nan 8.230 nan 0.000 0.456 229 T N 2.970 117.522 114.554 -0.004 0.000 2.867 229 T HA 0.252 4.602 4.350 0.000 0.000 0.297 229 T C 0.131 174.831 174.700 0.000 0.000 0.989 229 T CA 0.131 62.230 62.100 -0.002 0.000 1.159 229 T CB 0.080 68.944 68.868 -0.008 0.000 0.928 229 T HN 0.412 nan 8.240 nan 0.000 0.538 230 R N 1.742 122.245 120.500 0.004 0.000 2.709 230 R HA 0.286 4.626 4.340 0.000 0.000 0.270 230 R C -1.401 174.904 176.300 0.008 0.000 1.038 230 R CA -1.009 55.094 56.100 0.005 0.000 0.872 230 R CB 1.045 31.348 30.300 0.005 0.000 1.259 230 R HN 0.478 nan 8.270 nan 0.000 0.473 231 E N 1.468 121.673 120.200 0.008 0.000 2.161 231 E HA 0.082 4.432 4.350 0.000 0.000 0.263 231 E C 0.362 176.967 176.600 0.008 0.000 1.185 231 E CA -0.202 56.203 56.400 0.009 0.000 0.938 231 E CB 0.906 30.611 29.700 0.008 0.000 1.023 231 E HN 0.466 nan 8.360 nan 0.000 0.433 232 V N 4.601 124.520 119.914 0.009 0.000 2.488 232 V HA -0.096 4.024 4.120 0.000 0.000 0.246 232 V C 0.820 176.918 176.094 0.007 0.000 1.046 232 V CA 1.279 63.584 62.300 0.009 0.000 1.053 232 V CB 0.054 31.884 31.823 0.011 0.000 0.679 232 V HN 0.609 nan 8.190 nan 0.000 0.458 233 V N -4.716 115.202 119.914 0.007 0.000 3.130 233 V HA 0.634 4.754 4.120 0.000 0.000 0.310 233 V C -3.092 173.005 176.094 0.005 0.000 1.158 233 V CA -2.978 59.325 62.300 0.004 0.000 1.029 233 V CB 1.513 33.337 31.823 0.003 0.000 1.057 233 V HN 0.013 nan 8.190 nan 0.000 0.436 234 P HA 0.313 nan 4.420 nan 0.000 0.260 234 P C 0.940 178.243 177.300 0.005 0.000 1.185 234 P CA 2.047 65.150 63.100 0.004 0.000 0.763 234 P CB 0.488 32.189 31.700 0.002 0.000 0.776 235 G N 2.530 111.334 108.800 0.006 0.000 2.175 235 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 235 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 235 G C -0.027 174.880 174.900 0.011 0.000 0.982 235 G CA 0.103 45.208 45.100 0.008 0.000 0.641 235 G HN 0.587 nan 8.290 nan 0.000 0.527 236 M N 0.885 120.491 119.600 0.011 0.000 2.183 236 M HA 0.675 5.155 4.480 0.000 0.000 0.277 236 M C -1.024 175.285 176.300 0.014 0.000 0.995 236 M CA -0.804 54.505 55.300 0.014 0.000 0.969 236 M CB 1.300 33.908 32.600 0.013 0.000 1.659 236 M HN 0.080 nan 8.290 nan 0.000 0.462 237 I N 4.658 125.238 120.570 0.017 0.000 2.385 237 I HA 0.490 4.660 4.170 0.000 0.000 0.294 237 I C -0.656 175.472 176.117 0.019 0.000 0.988 237 I CA -0.850 60.460 61.300 0.017 0.000 1.265 237 I CB 1.803 39.814 38.000 0.017 0.000 1.388 237 I HN 0.365 nan 8.210 nan 0.000 0.480 238 V N 4.619 124.544 119.914 0.018 0.000 2.555 238 V HA 0.577 4.697 4.120 0.000 0.000 0.302 238 V C -0.067 176.038 176.094 0.018 0.000 1.038 238 V CA -0.370 61.942 62.300 0.021 0.000 0.887 238 V CB 1.864 33.700 31.823 0.021 0.000 0.991 238 V HN 0.809 nan 8.190 nan 0.000 0.434 239 T N 2.324 116.891 114.554 0.021 0.000 2.883 239 T HA 0.737 5.087 4.350 0.000 0.000 0.301 239 T C 0.095 174.808 174.700 0.021 0.000 1.158 239 T CA 0.862 62.972 62.100 0.017 0.000 1.007 239 T CB 1.413 70.292 68.868 0.019 0.000 1.186 239 T HN 1.857 nan 8.240 nan 0.000 0.499 240 G N 3.043 111.852 108.800 0.014 0.000 2.562 240 G HA2 -0.207 3.753 3.960 0.000 0.000 0.250 240 G HA3 -0.207 3.753 3.960 0.000 0.000 0.250 240 G C 0.866 175.780 174.900 0.022 0.000 1.269 240 G CA 0.271 45.382 45.100 0.017 0.000 0.919 240 G HN 0.695 nan 8.290 nan 0.000 0.574 241 M N 0.602 120.225 119.600 0.037 0.000 2.460 241 M HA 0.019 4.499 4.480 0.000 0.000 0.263 241 M C 2.196 178.541 176.300 0.075 0.000 1.071 241 M CA 1.870 57.209 55.300 0.065 0.000 1.096 241 M CB -1.161 31.524 32.600 0.142 0.000 1.408 241 M HN 0.761 nan 8.290 nan 0.000 0.463 242 E N -0.009 120.228 120.200 0.063 0.000 2.160 242 E HA -0.150 4.200 4.350 0.000 0.000 0.195 242 E C 1.864 178.489 176.600 0.042 0.000 0.991 242 E CA 1.010 57.446 56.400 0.059 0.000 0.810 242 E CB 0.249 29.980 29.700 0.051 0.000 0.742 242 E HN 0.256 nan 8.360 nan 0.000 0.466 243 V N 1.066 120.998 119.914 0.029 0.000 2.332 243 V HA -0.314 3.806 4.120 0.000 0.000 0.248 243 V C 2.411 178.513 176.094 0.013 0.000 1.055 243 V CA 1.906 64.217 62.300 0.018 0.000 1.038 243 V CB -0.814 31.014 31.823 0.008 0.000 0.651 243 V HN 0.435 nan 8.190 nan 0.000 0.450 244 A N -0.792 122.035 122.820 0.010 0.000 1.972 244 A HA -0.189 4.131 4.320 0.000 0.000 0.219 244 A C 2.223 179.807 177.584 -0.000 0.000 1.169 244 A CA 1.550 53.584 52.037 -0.005 0.000 0.635 244 A CB -0.347 18.640 19.000 -0.022 0.000 0.810 244 A HN 0.550 nan 8.150 nan 0.000 0.446 245 E N -0.398 119.814 120.200 0.020 0.000 2.047 245 E HA -0.134 4.216 4.350 0.000 0.000 0.191 245 E C 1.990 178.606 176.600 0.026 0.000 0.987 245 E CA 1.115 57.530 56.400 0.026 0.000 0.799 245 E CB -0.366 29.366 29.700 0.054 0.000 0.752 245 E HN 0.737 nan 8.360 nan 0.000 0.449 246 I N 1.194 121.781 120.570 0.029 0.000 2.394 246 I HA -0.209 3.961 4.170 0.000 0.000 0.251 246 I C 0.910 177.045 176.117 0.029 0.000 1.136 246 I CA 1.343 62.662 61.300 0.031 0.000 1.425 246 I CB 0.214 38.232 38.000 0.029 0.000 1.079 246 I HN -0.114 nan 8.210 nan 0.000 0.425 247 D N 0.741 121.151 120.400 0.017 0.000 2.349 247 D HA 0.147 4.787 4.640 0.000 0.000 0.214 247 D C 1.291 177.591 176.300 0.000 0.000 1.063 247 D CA 0.882 54.888 54.000 0.011 0.000 0.847 247 D CB 0.438 41.241 40.800 0.006 0.000 0.933 247 D HN 0.468 nan 8.370 nan 0.000 0.513 248 G N 1.328 110.125 108.800 -0.004 0.000 2.273 248 G HA2 -0.188 3.772 3.960 0.000 0.000 0.280 248 G HA3 -0.188 3.772 3.960 0.000 0.000 0.280 248 G C 0.477 175.361 174.900 -0.026 0.000 1.047 248 G CA 0.334 45.423 45.100 -0.018 0.000 0.869 248 G HN 0.544 nan 8.290 nan 0.000 0.502 249 A N 0.250 123.055 122.820 -0.025 0.000 2.304 249 A HA 0.841 5.161 4.320 0.000 0.000 0.271 249 A C -1.174 176.384 177.584 -0.044 0.000 1.091 249 A CA -1.108 50.910 52.037 -0.031 0.000 0.812 249 A CB 0.720 19.704 19.000 -0.027 0.000 1.056 249 A HN 0.256 nan 8.150 nan 0.000 0.489 250 P HA 0.194 nan 4.420 nan 0.000 0.270 250 P C -0.516 176.743 177.300 -0.069 0.000 1.223 250 P CA -0.100 62.965 63.100 -0.058 0.000 0.785 250 P CB 0.431 32.101 31.700 -0.051 0.000 0.923 251 R N 2.451 122.899 120.500 -0.086 0.000 2.607 251 R HA 0.552 4.893 4.340 0.000 0.000 0.261 251 R C 0.943 177.188 176.300 -0.091 0.000 1.051 251 R CA -0.726 55.314 56.100 -0.100 0.000 1.110 251 R CB 0.465 30.681 30.300 -0.140 0.000 1.158 251 R HN 0.359 nan 8.270 nan 0.000 0.543 252 M N -0.673 118.866 119.600 -0.101 0.000 2.304 252 M HA 0.253 4.734 4.480 0.000 0.000 0.281 252 M C 0.602 176.826 176.300 -0.126 0.000 1.014 252 M CA 0.976 56.211 55.300 -0.109 0.000 1.054 252 M CB -0.358 32.172 32.600 -0.117 0.000 1.551 252 M HN 0.954 nan 8.290 nan 0.000 0.548 253 G N 3.012 111.735 108.800 -0.129 0.000 2.566 253 G HA2 -0.255 3.705 3.960 0.000 0.000 0.280 253 G HA3 -0.255 3.705 3.960 0.000 0.000 0.280 253 G C -2.334 172.443 174.900 -0.205 0.000 1.225 253 G CA 0.137 45.159 45.100 -0.129 0.000 0.966 253 G HN 0.454 nan 8.290 nan 0.000 0.560 254 P HA 0.336 nan 4.420 nan 0.000 0.225 254 P C -0.203 177.004 177.300 -0.155 0.000 1.768 254 P CA 1.032 64.036 63.100 -0.161 0.000 0.943 254 P CB 0.134 31.818 31.700 -0.027 0.000 1.936 255 T N -0.679 113.678 114.554 -0.329 0.000 2.923 255 T HA 0.545 4.895 4.350 0.000 0.000 0.311 255 T C -0.611 173.875 174.700 -0.356 0.000 1.183 255 T CA -0.331 61.668 62.100 -0.168 0.000 1.020 255 T CB 0.836 69.640 68.868 -0.108 0.000 1.165 255 T HN -0.152 nan 8.240 nan 0.000 0.482 256 F N 1.385 121.282 119.950 -0.088 0.000 2.817 256 F HA 0.337 4.864 4.527 0.000 0.000 0.333 256 F C 2.214 177.930 175.800 -0.139 0.000 1.085 256 F CA -0.061 57.864 58.000 -0.125 0.000 1.170 256 F CB 0.358 39.240 39.000 -0.197 0.000 1.066 256 F HN 0.720 nan 8.300 nan 0.000 0.564 257 G N 0.551 109.374 108.800 0.039 0.000 2.440 257 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 257 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 257 G C 1.914 176.790 174.900 -0.041 0.000 1.154 257 G CA 1.076 46.172 45.100 -0.006 0.000 0.767 257 G HN 0.373 nan 8.290 nan 0.000 0.552 258 A N 0.329 123.120 122.820 -0.048 0.000 1.972 258 A HA 0.033 4.353 4.320 0.000 0.000 0.219 258 A C 2.435 179.986 177.584 -0.055 0.000 1.169 258 A CA 1.922 53.925 52.037 -0.056 0.000 0.635 258 A CB -0.300 18.666 19.000 -0.057 0.000 0.810 258 A HN 0.304 nan 8.150 nan 0.000 0.446 259 M N -0.888 118.688 119.600 -0.041 0.000 2.117 259 M HA -0.086 4.394 4.480 0.000 0.000 0.262 259 M C 2.268 178.554 176.300 -0.023 0.000 1.065 259 M CA 1.549 56.843 55.300 -0.009 0.000 1.114 259 M CB -1.327 31.299 32.600 0.043 0.000 1.361 259 M HN 0.456 nan 8.290 nan 0.000 0.408 260 M N -0.473 119.092 119.600 -0.058 0.000 2.099 260 M HA -0.170 4.310 4.480 0.000 0.000 0.262 260 M C 2.010 178.093 176.300 -0.362 0.000 1.067 260 M CA 1.164 56.367 55.300 -0.162 0.000 1.124 260 M CB -0.350 32.168 32.600 -0.136 0.000 1.353 260 M HN 0.112 nan 8.290 nan 0.000 0.410 261 I N -0.631 119.785 120.570 -0.256 0.000 2.286 261 I HA -0.176 3.994 4.170 0.000 0.000 0.245 261 I C 2.662 178.689 176.117 -0.151 0.000 1.104 261 I CA 1.205 62.364 61.300 -0.235 0.000 1.397 261 I CB -1.472 36.442 38.000 -0.142 0.000 1.072 261 I HN 0.297 nan 8.210 nan 0.000 0.417 262 S N 1.229 116.871 115.700 -0.097 0.000 2.359 262 S HA -0.150 4.320 4.470 0.000 0.000 0.224 262 S C 2.195 176.765 174.600 -0.050 0.000 1.035 262 S CA 1.830 59.996 58.200 -0.057 0.000 1.018 262 S CB -0.648 62.532 63.200 -0.034 0.000 0.876 262 S HN 0.510 nan 8.310 nan 0.000 0.448 263 G N 0.320 109.087 108.800 -0.054 0.000 2.418 263 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 263 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 263 G C 1.410 176.293 174.900 -0.028 0.000 1.158 263 G CA 1.002 46.092 45.100 -0.017 0.000 0.771 263 G HN 0.646 nan 8.290 nan 0.000 0.545 264 Q N 0.121 119.847 119.800 -0.124 0.000 2.050 264 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 264 Q C 2.474 178.451 176.000 -0.038 0.000 0.980 264 Q CA 1.795 57.539 55.803 -0.098 0.000 0.840 264 Q CB -0.204 28.372 28.738 -0.270 0.000 0.898 264 Q HN 0.518 nan 8.270 nan 0.000 0.424 265 K N -0.355 120.012 120.400 -0.054 0.000 2.026 265 K HA -0.174 4.147 4.320 0.000 0.000 0.208 265 K C 1.971 178.567 176.600 -0.007 0.000 1.048 265 K CA 1.203 57.474 56.287 -0.026 0.000 0.929 265 K CB -0.265 32.216 32.500 -0.030 0.000 0.713 265 K HN 0.278 nan 8.250 nan 0.000 0.439 266 A N 0.856 123.674 122.820 -0.004 0.000 1.908 266 A HA -0.123 4.197 4.320 0.000 0.000 0.218 266 A C 2.369 179.965 177.584 0.021 0.000 1.181 266 A CA 2.076 54.120 52.037 0.010 0.000 0.627 266 A CB -1.329 17.680 19.000 0.016 0.000 0.818 266 A HN 0.577 nan 8.150 nan 0.000 0.445 267 G N -1.276 107.541 108.800 0.029 0.000 2.418 267 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 267 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 267 G C 1.551 176.468 174.900 0.028 0.000 1.158 267 G CA 1.006 46.129 45.100 0.039 0.000 0.771 267 G HN 0.471 nan 8.290 nan 0.000 0.545 268 Q N 0.080 119.894 119.800 0.023 0.000 2.124 268 Q HA 0.047 4.387 4.340 0.000 0.000 0.202 268 Q C 2.776 178.785 176.000 0.014 0.000 0.977 268 Q CA 0.711 56.525 55.803 0.018 0.000 0.850 268 Q CB -0.408 28.339 28.738 0.016 0.000 0.901 268 Q HN 0.511 nan 8.270 nan 0.000 0.429 269 L N 0.010 121.240 121.223 0.012 0.000 2.083 269 L HA -0.151 4.189 4.340 0.000 0.000 0.209 269 L C 2.421 179.299 176.870 0.013 0.000 1.083 269 L CA 1.026 55.872 54.840 0.010 0.000 0.752 269 L CB -0.571 41.494 42.059 0.009 0.000 0.899 269 L HN 0.113 nan 8.230 nan 0.000 0.433 270 A N 0.131 122.961 122.820 0.017 0.000 1.898 270 A HA -0.139 4.181 4.320 0.000 0.000 0.216 270 A C 2.244 179.838 177.584 0.016 0.000 1.181 270 A CA 1.241 53.289 52.037 0.018 0.000 0.620 270 A CB -0.647 18.367 19.000 0.025 0.000 0.819 270 A HN 0.329 nan 8.150 nan 0.000 0.442 271 L N -0.517 120.715 121.223 0.015 0.000 2.042 271 L HA -0.238 4.102 4.340 0.000 0.000 0.210 271 L C 2.655 179.531 176.870 0.009 0.000 1.076 271 L CA 2.065 56.912 54.840 0.011 0.000 0.749 271 L CB -0.464 41.602 42.059 0.011 0.000 0.893 271 L HN 0.496 nan 8.230 nan 0.000 0.432 272 K N 0.457 120.863 120.400 0.009 0.000 2.032 272 K HA -0.202 4.118 4.320 0.000 0.000 0.209 272 K C 2.117 178.721 176.600 0.007 0.000 1.048 272 K CA 1.465 57.756 56.287 0.007 0.000 0.927 272 K CB -0.135 32.370 32.500 0.007 0.000 0.712 272 K HN 0.263 nan 8.250 nan 0.000 0.441 273 A N 0.966 123.791 122.820 0.008 0.000 2.019 273 A HA -0.080 4.240 4.320 0.000 0.000 0.219 273 A C 1.921 179.509 177.584 0.007 0.000 1.164 273 A CA 1.142 53.183 52.037 0.008 0.000 0.644 273 A CB -0.428 18.577 19.000 0.009 0.000 0.805 273 A HN 0.356 nan 8.150 nan 0.000 0.449 274 L N -1.283 119.945 121.223 0.008 0.000 2.599 274 L HA 0.185 4.525 4.340 0.000 0.000 0.230 274 L C 1.549 178.421 176.870 0.004 0.000 1.141 274 L CA 0.499 55.342 54.840 0.006 0.000 0.877 274 L CB -0.222 41.841 42.059 0.008 0.000 1.009 274 L HN 0.565 nan 8.230 nan 0.000 0.447 275 G N 0.601 109.403 108.800 0.004 0.000 2.149 275 G HA2 -0.246 3.714 3.960 0.000 0.000 0.235 275 G HA3 -0.246 3.714 3.960 0.000 0.000 0.235 275 G C -0.097 174.804 174.900 0.002 0.000 1.018 275 G CA -0.137 44.964 45.100 0.003 0.000 0.728 275 G HN 0.219 nan 8.290 nan 0.000 0.508 276 L N -0.356 120.869 121.223 0.003 0.000 2.322 276 L HA 0.572 4.912 4.340 0.000 0.000 0.269 276 L C -1.962 174.910 176.870 0.003 0.000 1.012 276 L CA -2.760 52.082 54.840 0.002 0.000 0.815 276 L CB 1.600 43.661 42.059 0.002 0.000 1.295 276 L HN -0.174 nan 8.230 nan 0.000 0.438 277 P HA 0.029 nan 4.420 nan 0.000 0.264 277 P C -1.583 175.720 177.300 0.006 0.000 1.183 277 P CA 0.218 63.321 63.100 0.004 0.000 0.763 277 P CB 0.141 31.843 31.700 0.003 0.000 0.807 278 N N 0.374 119.079 118.700 0.007 0.000 2.710 278 N HA 0.517 5.257 4.740 0.000 0.000 0.257 278 N C -0.262 175.255 175.510 0.011 0.000 1.327 278 N CA -0.971 52.085 53.050 0.010 0.000 0.861 278 N CB 0.508 39.001 38.487 0.009 0.000 1.532 278 N HN 0.080 nan 8.380 nan 0.000 0.499 279 A N 0.233 123.061 122.820 0.014 0.000 2.208 279 A HA 0.157 4.477 4.320 0.000 0.000 0.209 279 A C 1.391 178.981 177.584 0.010 0.000 1.161 279 A CA 0.350 52.395 52.037 0.014 0.000 0.782 279 A CB -0.687 18.325 19.000 0.019 0.000 0.816 279 A HN 0.650 nan 8.150 nan 0.000 0.477 280 I N 0.431 121.006 120.570 0.009 0.000 2.286 280 I HA -0.137 4.033 4.170 0.000 0.000 0.245 280 I C 1.303 177.424 176.117 0.006 0.000 1.104 280 I CA 1.378 62.682 61.300 0.006 0.000 1.397 280 I CB -1.162 36.841 38.000 0.005 0.000 1.072 280 I HN 0.219 nan 8.210 nan 0.000 0.417 281 D N 0.303 120.706 120.400 0.006 0.000 2.323 281 D HA 0.094 4.734 4.640 0.000 0.000 0.209 281 D C 1.710 178.014 176.300 0.006 0.000 0.973 281 D CA 1.086 55.090 54.000 0.006 0.000 0.874 281 D CB 0.171 40.974 40.800 0.005 0.000 0.930 281 D HN 0.430 nan 8.370 nan 0.000 0.521 282 G N 0.608 109.412 108.800 0.008 0.000 2.136 282 G HA2 -0.305 3.655 3.960 0.000 0.000 0.242 282 G HA3 -0.305 3.655 3.960 0.000 0.000 0.242 282 G C 1.097 176.002 174.900 0.008 0.000 0.989 282 G CA 1.054 46.159 45.100 0.008 0.000 0.682 282 G HN 0.409 nan 8.290 nan 0.000 0.522 283 T N -2.464 112.094 114.554 0.007 0.000 3.081 283 T HA 0.565 4.915 4.350 0.000 0.000 0.250 283 T C 1.197 175.901 174.700 0.007 0.000 1.100 283 T CA 0.517 62.621 62.100 0.006 0.000 1.038 283 T CB 0.658 69.529 68.868 0.005 0.000 0.962 283 T HN 0.428 nan 8.240 nan 0.000 0.516 284 L N 0.000 121.228 121.223 0.009 0.000 2.949 284 L HA 0.000 4.340 4.340 0.000 0.000 0.249 284 L CA 0.000 54.846 54.840 0.010 0.000 0.813 284 L CB 0.000 42.067 42.059 0.013 0.000 0.961 284 L HN 0.000 nan 8.230 nan 0.000 0.502