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 2vhy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVGIPTETK NNEFRVAITP AGVAELTRRG HEVLIQAGAG EGSAITDADF DATA SEQUENCE KAAGAQLVGT ADQVWADADL LLKVKEPIAA EYGRLRHGQI LFTFLHLAAS DATA SEQUENCE RACTDALLDS GTTSIAYETV QTADGALPLL APMSEVAGRL AAQVGAYHLM DATA SEQUENCE RTQGGRGVLM GGVPGVEPAD VVVIGAGTAG YNAARIANGM GATVTVLDIN DATA SEQUENCE IDKLRQLDAE FCGRIHTRYS SAYELEGAVK RADLVIGAVL VXXXXXXXXX DATA SEQUENCE XXXXVAHMKP GAVLVDIXXX XXXXXXXXXX XXXXXXXXXX XXTLFYCXXX DATA SEQUENCE MPASVPKTST YALTNATMPY VLELADHGWR AACRSNPALA KGLSTHEGAL DATA SEQUENCE LSERVATDLG VPFTEPASVL AH 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 0.000 176.351 176.300 0.085 0.000 1.140 1 M CA 0.000 55.379 55.300 0.131 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 R N 1.753 122.278 120.500 0.042 0.000 2.242 2 R HA 0.586 4.926 4.340 0.000 0.000 0.334 2 R C -0.750 175.532 176.300 -0.029 0.000 1.071 2 R CA -0.517 55.593 56.100 0.017 0.000 0.922 2 R CB 1.047 31.357 30.300 0.017 0.000 1.023 2 R HN 0.516 nan 8.270 nan 0.000 0.458 3 V N 2.050 121.931 119.914 -0.055 0.000 2.686 3 V HA 0.470 4.590 4.120 0.000 0.000 0.295 3 V C 0.907 176.946 176.094 -0.090 0.000 1.057 3 V CA -0.518 61.731 62.300 -0.084 0.000 1.012 3 V CB 1.716 33.481 31.823 -0.097 0.000 1.006 3 V HN 0.912 nan 8.190 nan 0.000 0.477 4 G N 3.477 112.204 108.800 -0.121 0.000 2.566 4 G HA2 0.676 4.637 3.960 0.000 0.000 0.311 4 G HA3 0.676 4.637 3.960 0.000 0.000 0.311 4 G C -1.078 173.705 174.900 -0.195 0.000 1.322 4 G CA -0.432 44.574 45.100 -0.158 0.000 0.969 4 G HN 0.433 nan 8.290 nan 0.000 0.490 5 I N 3.834 124.293 120.570 -0.185 0.000 2.502 5 I HA 0.300 4.470 4.170 0.000 0.000 0.276 5 I C -2.362 173.663 176.117 -0.154 0.000 1.057 5 I CA -2.511 58.688 61.300 -0.168 0.000 1.163 5 I CB 1.238 39.148 38.000 -0.151 0.000 1.288 5 I HN 0.254 nan 8.210 nan 0.000 0.479 6 P HA 0.215 nan 4.420 nan 0.000 0.278 6 P C -0.161 177.136 177.300 -0.005 0.000 1.258 6 P CA -0.263 62.779 63.100 -0.097 0.000 0.811 6 P CB 0.965 32.562 31.700 -0.173 0.000 1.063 7 T N 2.287 116.875 114.554 0.055 0.000 2.779 7 T HA 0.073 4.423 4.350 0.000 0.000 0.296 7 T C 0.316 175.067 174.700 0.085 0.000 0.938 7 T CA -0.100 62.046 62.100 0.077 0.000 1.119 7 T CB -0.295 68.626 68.868 0.088 0.000 0.891 7 T HN 0.278 nan 8.240 nan 0.000 0.526 8 E N 2.824 123.066 120.200 0.069 0.000 2.493 8 E HA -0.008 4.343 4.350 0.000 0.000 0.255 8 E C 1.353 177.980 176.600 0.044 0.000 0.999 8 E CA 0.218 56.651 56.400 0.056 0.000 0.934 8 E CB 0.685 30.403 29.700 0.030 0.000 0.940 8 E HN 0.808 nan 8.360 nan 0.000 0.473 9 T N -0.009 114.578 114.554 0.055 0.000 3.060 9 T HA 0.060 4.410 4.350 0.000 0.000 0.249 9 T C 0.851 175.546 174.700 -0.008 0.000 1.079 9 T CA -0.204 61.916 62.100 0.033 0.000 1.013 9 T CB 0.463 69.364 68.868 0.054 0.000 0.975 9 T HN 0.168 nan 8.240 nan 0.000 0.518 10 K N 1.651 122.038 120.400 -0.021 0.000 2.286 10 K HA 0.139 4.459 4.320 0.000 0.000 0.256 10 K C -0.309 176.228 176.600 -0.105 0.000 0.999 10 K CA -0.329 55.926 56.287 -0.053 0.000 0.908 10 K CB 0.178 32.647 32.500 -0.051 0.000 0.981 10 K HN 0.110 nan 8.250 nan 0.000 0.500 11 N N 2.790 121.428 118.700 -0.102 0.000 2.492 11 N HA -0.021 4.719 4.740 0.000 0.000 0.262 11 N C -0.795 174.587 175.510 -0.213 0.000 1.202 11 N CA 0.504 53.479 53.050 -0.125 0.000 0.926 11 N CB 0.226 38.665 38.487 -0.079 0.000 1.078 11 N HN 0.646 nan 8.380 nan 0.000 0.454 12 N N -0.995 117.521 118.700 -0.306 0.000 2.708 12 N HA -0.252 4.489 4.740 0.000 0.000 0.251 12 N C -0.797 174.194 175.510 -0.865 0.000 1.123 12 N CA 0.631 53.369 53.050 -0.520 0.000 0.739 12 N CB -1.127 37.245 38.487 -0.191 0.000 1.113 12 N HN 0.600 nan 8.380 nan 0.000 0.561 13 E N 0.129 119.873 120.200 -0.760 0.000 2.055 13 E HA 0.408 4.758 4.350 0.000 0.000 0.274 13 E C -0.490 175.785 176.600 -0.541 0.000 0.949 13 E CA -0.605 55.478 56.400 -0.529 0.000 0.775 13 E CB 0.011 29.575 29.700 -0.227 0.000 1.097 13 E HN 0.202 nan 8.360 nan 0.000 0.404 14 F N 2.854 122.823 119.950 0.031 0.000 2.708 14 F HA 0.395 4.922 4.527 0.000 0.000 0.300 14 F C 0.721 176.546 175.800 0.042 0.000 1.118 14 F CA -0.524 57.498 58.000 0.036 0.000 1.307 14 F CB 0.183 39.201 39.000 0.030 0.000 0.986 14 F HN 0.083 nan 8.300 nan 0.000 0.522 15 R N 0.092 120.678 120.500 0.143 0.000 2.608 15 R HA 0.740 5.080 4.340 0.000 0.000 0.255 15 R C -0.983 175.376 176.300 0.098 0.000 1.086 15 R CA -0.971 55.199 56.100 0.118 0.000 1.125 15 R CB 2.167 32.526 30.300 0.098 0.000 1.193 15 R HN 0.003 nan 8.270 nan 0.000 0.553 16 V N 0.234 120.195 119.914 0.078 0.000 2.808 16 V HA 0.389 4.509 4.120 0.000 0.000 0.308 16 V C 0.263 176.389 176.094 0.053 0.000 1.099 16 V CA -0.302 62.046 62.300 0.080 0.000 0.920 16 V CB 1.867 33.767 31.823 0.129 0.000 1.014 16 V HN 0.924 nan 8.190 nan 0.000 0.425 17 A N 6.123 128.975 122.820 0.053 0.000 2.216 17 A HA 0.298 4.619 4.320 0.000 0.000 0.214 17 A C 0.639 178.239 177.584 0.025 0.000 1.160 17 A CA 1.440 53.503 52.037 0.044 0.000 0.725 17 A CB -0.407 18.613 19.000 0.033 0.000 0.784 17 A HN 0.913 nan 8.150 nan 0.000 0.472 18 I N -1.678 118.920 120.570 0.046 0.000 2.984 18 I HA 0.337 4.507 4.170 0.000 0.000 0.303 18 I C -0.677 175.512 176.117 0.119 0.000 1.381 18 I CA -0.522 60.812 61.300 0.057 0.000 0.988 18 I CB 2.415 40.450 38.000 0.057 0.000 1.307 18 I HN 0.136 nan 8.210 nan 0.000 0.460 19 T N 1.334 115.913 114.554 0.041 0.000 2.932 19 T HA 0.511 4.861 4.350 0.000 0.000 0.289 19 T C -2.411 172.392 174.700 0.171 0.000 1.039 19 T CA -1.931 60.136 62.100 -0.054 0.000 1.024 19 T CB 1.823 70.478 68.868 -0.355 0.000 1.090 19 T HN 0.271 nan 8.240 nan 0.000 0.496 20 P HA -0.068 nan 4.420 nan 0.000 0.222 20 P C 1.397 178.786 177.300 0.149 0.000 1.142 20 P CA 1.198 64.425 63.100 0.213 0.000 0.788 20 P CB -0.171 31.567 31.700 0.063 0.000 0.767 21 A N -0.367 122.519 122.820 0.110 0.000 1.854 21 A HA -0.011 4.309 4.320 0.000 0.000 0.214 21 A C 2.465 180.097 177.584 0.080 0.000 1.192 21 A CA 1.919 54.013 52.037 0.094 0.000 0.611 21 A CB -1.716 17.347 19.000 0.106 0.000 0.832 21 A HN 0.273 nan 8.150 nan 0.000 0.442 22 G N -0.245 108.598 108.800 0.073 0.000 2.394 22 G HA2 -0.070 3.890 3.960 0.000 0.000 0.215 22 G HA3 -0.070 3.890 3.960 0.000 0.000 0.215 22 G C 1.640 176.579 174.900 0.066 0.000 1.165 22 G CA 1.713 46.849 45.100 0.060 0.000 0.784 22 G HN 1.024 nan 8.290 nan 0.000 0.535 23 V N -0.535 119.435 119.914 0.093 0.000 2.469 23 V HA -0.001 4.119 4.120 0.000 0.000 0.251 23 V C 2.821 178.956 176.094 0.068 0.000 1.064 23 V CA 2.121 64.463 62.300 0.070 0.000 1.066 23 V CB -0.946 30.931 31.823 0.090 0.000 0.667 23 V HN 0.381 nan 8.190 nan 0.000 0.461 24 A N 0.088 122.958 122.820 0.083 0.000 2.015 24 A HA -0.105 4.215 4.320 0.000 0.000 0.219 24 A C 2.155 179.770 177.584 0.052 0.000 1.163 24 A CA 1.634 53.712 52.037 0.068 0.000 0.646 24 A CB -0.463 18.579 19.000 0.071 0.000 0.806 24 A HN 0.713 nan 8.150 nan 0.000 0.448 25 E N -0.363 119.868 120.200 0.053 0.000 2.250 25 E HA 0.048 4.398 4.350 0.000 0.000 0.192 25 E C 1.806 178.442 176.600 0.060 0.000 0.986 25 E CA 0.284 56.712 56.400 0.047 0.000 0.849 25 E CB -0.118 29.607 29.700 0.042 0.000 0.797 25 E HN 0.601 nan 8.360 nan 0.000 0.482 26 L N 0.705 121.969 121.223 0.069 0.000 2.027 26 L HA -0.149 4.191 4.340 0.000 0.000 0.206 26 L C 2.524 179.460 176.870 0.110 0.000 1.074 26 L CA 1.217 56.121 54.840 0.108 0.000 0.745 26 L CB -0.726 41.371 42.059 0.064 0.000 0.898 26 L HN 0.129 nan 8.230 nan 0.000 0.433 27 T N -0.546 114.046 114.554 0.063 0.000 2.545 27 T HA -0.134 4.216 4.350 0.000 0.000 0.261 27 T C 1.488 176.198 174.700 0.016 0.000 1.097 27 T CA 0.986 63.109 62.100 0.039 0.000 1.189 27 T CB -0.176 68.711 68.868 0.031 0.000 0.863 27 T HN 0.105 nan 8.240 nan 0.000 0.405 28 R N 1.688 122.198 120.500 0.017 0.000 3.457 28 R HA 0.188 4.529 4.340 0.000 0.000 0.218 28 R C 0.811 177.108 176.300 -0.006 0.000 1.833 28 R CA 0.387 56.490 56.100 0.005 0.000 1.554 28 R CB -0.446 29.861 30.300 0.012 0.000 1.143 28 R HN 0.275 nan 8.270 nan 0.000 0.557 29 R N -2.139 118.349 120.500 -0.021 0.000 2.526 29 R HA 0.168 4.508 4.340 0.000 0.000 0.346 29 R C 0.669 176.876 176.300 -0.155 0.000 0.926 29 R CA 0.645 56.718 56.100 -0.045 0.000 1.147 29 R CB 1.197 31.501 30.300 0.007 0.000 1.629 29 R HN 0.332 nan 8.270 nan 0.000 0.516 30 G N -0.002 108.692 108.800 -0.177 0.000 2.168 30 G HA2 -0.189 3.771 3.960 0.000 0.000 0.197 30 G HA3 -0.189 3.771 3.960 0.000 0.000 0.197 30 G C -0.285 174.358 174.900 -0.429 0.000 0.997 30 G CA -0.426 44.493 45.100 -0.301 0.000 0.658 30 G HN 0.264 nan 8.290 nan 0.000 0.513 31 H N -0.067 118.995 119.070 -0.014 0.000 2.754 31 H HA 0.677 5.233 4.556 0.000 0.000 0.352 31 H C -0.516 174.803 175.328 -0.016 0.000 1.213 31 H CA -0.471 55.567 56.048 -0.016 0.000 1.244 31 H CB 1.791 31.540 29.762 -0.022 0.000 1.843 31 H HN 0.315 nan 8.280 nan 0.000 0.587 32 E N 1.259 121.539 120.200 0.132 0.000 2.176 32 E HA 0.383 4.733 4.350 0.000 0.000 0.267 32 E C -1.331 175.281 176.600 0.020 0.000 0.893 32 E CA -0.720 55.711 56.400 0.051 0.000 0.761 32 E CB 1.279 30.998 29.700 0.033 0.000 1.133 32 E HN 0.208 nan 8.360 nan 0.000 0.409 33 V N 6.418 126.325 119.914 -0.010 0.000 2.333 33 V HA 0.245 4.366 4.120 0.000 0.000 0.274 33 V C 0.017 176.058 176.094 -0.089 0.000 1.028 33 V CA -0.649 61.617 62.300 -0.057 0.000 0.851 33 V CB 0.760 32.538 31.823 -0.076 0.000 1.000 33 V HN 0.623 nan 8.190 nan 0.000 0.456 34 L N 6.732 127.900 121.223 -0.091 0.000 2.282 34 L HA 0.545 4.885 4.340 0.000 0.000 0.287 34 L C -0.358 176.427 176.870 -0.141 0.000 1.075 34 L CA 0.050 54.835 54.840 -0.092 0.000 0.839 34 L CB 0.223 42.246 42.059 -0.060 0.000 1.219 34 L HN 0.475 nan 8.230 nan 0.000 0.434 35 I N 2.959 123.420 120.570 -0.182 0.000 2.404 35 I HA 0.246 4.416 4.170 0.000 0.000 0.293 35 I C 0.166 176.200 176.117 -0.138 0.000 0.992 35 I CA -0.540 60.614 61.300 -0.243 0.000 1.149 35 I CB 2.004 39.692 38.000 -0.519 0.000 1.315 35 I HN 0.637 nan 8.210 nan 0.000 0.446 36 Q N 4.855 124.604 119.800 -0.084 0.000 2.314 36 Q HA 0.397 4.737 4.340 0.000 0.000 0.258 36 Q C -0.102 175.907 176.000 0.015 0.000 0.954 36 Q CA -0.663 55.132 55.803 -0.014 0.000 0.890 36 Q CB 1.335 30.084 28.738 0.020 0.000 1.210 36 Q HN 0.794 nan 8.270 nan 0.000 0.410 37 A N 3.235 126.074 122.820 0.033 0.000 2.561 37 A HA 0.332 4.652 4.320 0.000 0.000 0.251 37 A C 1.189 178.822 177.584 0.081 0.000 1.062 37 A CA 0.821 52.893 52.037 0.059 0.000 0.761 37 A CB -0.917 18.114 19.000 0.051 0.000 0.986 37 A HN 1.379 nan 8.150 nan 0.000 0.510 38 G N 1.168 110.036 108.800 0.114 0.000 2.176 38 G HA2 -0.040 3.920 3.960 0.000 0.000 0.253 38 G HA3 -0.040 3.920 3.960 0.000 0.000 0.253 38 G C 1.233 176.217 174.900 0.139 0.000 0.979 38 G CA 1.139 46.310 45.100 0.119 0.000 0.641 38 G HN 2.009 nan 8.290 nan 0.000 0.530 39 A N 0.150 123.060 122.820 0.150 0.000 1.892 39 A HA 0.227 4.547 4.320 0.000 0.000 0.218 39 A C 2.679 180.385 177.584 0.204 0.000 1.188 39 A CA 2.530 54.657 52.037 0.151 0.000 0.631 39 A CB -0.860 18.204 19.000 0.106 0.000 0.822 39 A HN 1.658 nan 8.150 nan 0.000 0.447 40 G N -1.689 107.302 108.800 0.317 0.000 2.838 40 G HA2 0.106 4.066 3.960 0.000 0.000 0.210 40 G HA3 0.106 4.066 3.960 0.000 0.000 0.210 40 G C 1.198 176.150 174.900 0.086 0.000 1.153 40 G CA 0.854 46.079 45.100 0.208 0.000 0.778 40 G HN 0.542 nan 8.290 nan 0.000 0.539 41 E N 0.688 120.955 120.200 0.110 0.000 2.147 41 E HA -0.098 4.252 4.350 0.000 0.000 0.199 41 E C 2.570 179.206 176.600 0.060 0.000 1.005 41 E CA 1.380 57.821 56.400 0.067 0.000 0.810 41 E CB -0.446 29.302 29.700 0.079 0.000 0.736 41 E HN 0.300 nan 8.360 nan 0.000 0.460 42 G N -0.801 108.061 108.800 0.103 0.000 2.470 42 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 42 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 42 G C 1.024 175.982 174.900 0.096 0.000 1.121 42 G CA 1.009 46.187 45.100 0.129 0.000 0.766 42 G HN 0.346 nan 8.290 nan 0.000 0.553 43 S N -1.524 114.227 115.700 0.085 0.000 2.525 43 S HA 0.597 5.067 4.470 0.000 0.000 0.242 43 S C 0.923 175.554 174.600 0.052 0.000 1.164 43 S CA 0.624 58.871 58.200 0.077 0.000 1.154 43 S CB 0.534 63.796 63.200 0.103 0.000 0.875 43 S HN 1.537 nan 8.310 nan 0.000 0.482 44 A N 0.757 123.587 122.820 0.017 0.000 2.887 44 A HA -0.157 4.163 4.320 0.000 0.000 0.257 44 A C 0.121 177.691 177.584 -0.024 0.000 1.372 44 A CA 1.039 53.076 52.037 -0.000 0.000 0.879 44 A CB -2.557 16.448 19.000 0.008 0.000 1.082 44 A HN 0.790 nan 8.150 nan 0.000 0.703 45 I N 1.872 122.406 120.570 -0.061 0.000 2.405 45 I HA 0.326 4.496 4.170 0.000 0.000 0.280 45 I C 0.990 177.025 176.117 -0.137 0.000 1.027 45 I CA 0.013 61.200 61.300 -0.189 0.000 1.161 45 I CB 1.510 39.242 38.000 -0.446 0.000 1.300 45 I HN 0.444 nan 8.210 nan 0.000 0.463 46 T N -0.276 114.231 114.554 -0.078 0.000 2.732 46 T HA 0.185 4.535 4.350 0.000 0.000 0.287 46 T C 0.512 175.254 174.700 0.070 0.000 0.993 46 T CA -0.352 61.756 62.100 0.012 0.000 0.966 46 T CB 1.010 69.889 68.868 0.018 0.000 1.047 46 T HN 0.473 nan 8.240 nan 0.000 0.527 47 D N -0.355 120.134 120.400 0.149 0.000 2.349 47 D HA 0.302 4.942 4.640 0.000 0.000 0.215 47 D C 2.111 178.510 176.300 0.166 0.000 1.016 47 D CA 0.525 54.671 54.000 0.242 0.000 0.870 47 D CB -0.267 40.640 40.800 0.178 0.000 0.917 47 D HN 0.628 nan 8.370 nan 0.000 0.524 48 A N 1.848 124.725 122.820 0.095 0.000 1.849 48 A HA -0.253 4.067 4.320 0.000 0.000 0.217 48 A C 1.710 179.338 177.584 0.074 0.000 1.202 48 A CA 2.195 54.272 52.037 0.066 0.000 0.629 48 A CB -0.655 18.367 19.000 0.037 0.000 0.834 48 A HN 0.327 nan 8.150 nan 0.000 0.447 49 D N -2.061 118.371 120.400 0.052 0.000 2.347 49 D HA 0.007 4.647 4.640 0.000 0.000 0.213 49 D C 1.492 177.864 176.300 0.121 0.000 0.985 49 D CA 0.193 54.223 54.000 0.049 0.000 0.879 49 D CB -0.555 40.242 40.800 -0.005 0.000 0.919 49 D HN 0.567 nan 8.370 nan 0.000 0.526 50 F N 1.289 121.255 119.950 0.026 0.000 2.259 50 F HA -0.052 4.475 4.527 0.000 0.000 0.298 50 F C 2.328 178.139 175.800 0.019 0.000 1.088 50 F CA 0.665 58.678 58.000 0.021 0.000 1.358 50 F CB 0.293 39.303 39.000 0.018 0.000 1.040 50 F HN -0.017 nan 8.300 nan 0.000 0.505 51 K N 0.185 120.715 120.400 0.217 0.000 2.211 51 K HA 0.112 4.433 4.320 0.000 0.000 0.201 51 K C 1.603 178.258 176.600 0.093 0.000 1.052 51 K CA 0.962 57.318 56.287 0.115 0.000 0.973 51 K CB -0.326 32.225 32.500 0.084 0.000 0.766 51 K HN 0.043 nan 8.250 nan 0.000 0.466 52 A N 0.588 123.465 122.820 0.095 0.000 2.258 52 A HA 0.292 4.613 4.320 0.000 0.000 0.206 52 A C 1.684 179.312 177.584 0.073 0.000 1.222 52 A CA 0.848 52.926 52.037 0.069 0.000 0.822 52 A CB -0.469 18.564 19.000 0.055 0.000 0.804 52 A HN 0.541 nan 8.150 nan 0.000 0.483 53 A N -2.025 120.853 122.820 0.098 0.000 2.150 53 A HA 0.540 4.860 4.320 0.000 0.000 0.191 53 A C 1.015 178.650 177.584 0.084 0.000 1.591 53 A CA 0.795 52.891 52.037 0.098 0.000 1.142 53 A CB 0.208 19.292 19.000 0.140 0.000 1.326 53 A HN 1.904 nan 8.150 nan 0.000 0.470 54 G N -0.741 108.108 108.800 0.081 0.000 2.881 54 G HA2 0.558 4.518 3.960 0.000 0.000 0.597 54 G HA3 0.558 4.518 3.960 0.000 0.000 0.597 54 G C -0.610 174.298 174.900 0.013 0.000 1.188 54 G CA -0.174 44.952 45.100 0.044 0.000 1.218 54 G HN 1.768 nan 8.290 nan 0.000 0.544 55 A N 2.389 125.203 122.820 -0.010 0.000 2.466 55 A HA 0.734 5.054 4.320 0.000 0.000 0.284 55 A C -0.134 177.415 177.584 -0.059 0.000 1.049 55 A CA -0.498 51.487 52.037 -0.087 0.000 0.760 55 A CB 1.683 20.592 19.000 -0.152 0.000 1.274 55 A HN 0.516 nan 8.150 nan 0.000 0.412 56 Q N 2.816 122.576 119.800 -0.067 0.000 3.026 56 Q HA 0.149 4.489 4.340 0.000 0.000 0.258 56 Q C -0.186 175.785 176.000 -0.048 0.000 1.388 56 Q CA -0.191 55.588 55.803 -0.039 0.000 1.000 56 Q CB -0.132 28.588 28.738 -0.030 0.000 1.634 56 Q HN 0.670 nan 8.270 nan 0.000 0.571 57 L N 2.492 123.691 121.223 -0.041 0.000 2.601 57 L HA 0.009 4.349 4.340 0.000 0.000 0.277 57 L C 0.633 177.496 176.870 -0.011 0.000 1.219 57 L CA 0.633 55.454 54.840 -0.031 0.000 0.915 57 L CB -0.654 41.405 42.059 0.001 0.000 1.160 57 L HN 0.131 nan 8.230 nan 0.000 0.494 58 V N 0.447 120.355 119.914 -0.010 0.000 2.960 58 V HA 0.847 4.967 4.120 0.000 0.000 0.315 58 V C 0.889 176.995 176.094 0.019 0.000 1.087 58 V CA -0.176 62.129 62.300 0.007 0.000 0.982 58 V CB 1.391 33.219 31.823 0.008 0.000 1.039 58 V HN 0.708 nan 8.190 nan 0.000 0.437 59 G N 1.771 110.587 108.800 0.026 0.000 2.414 59 G HA2 0.124 4.084 3.960 0.000 0.000 0.215 59 G HA3 0.124 4.084 3.960 0.000 0.000 0.215 59 G C 0.714 175.639 174.900 0.041 0.000 1.188 59 G CA 1.296 46.416 45.100 0.032 0.000 0.783 59 G HN 1.264 nan 8.290 nan 0.000 0.537 60 T N -3.577 111.005 114.554 0.047 0.000 2.949 60 T HA 0.667 5.017 4.350 0.000 0.000 0.287 60 T C 1.361 176.115 174.700 0.091 0.000 1.034 60 T CA 0.234 62.370 62.100 0.061 0.000 1.018 60 T CB 1.916 70.814 68.868 0.051 0.000 1.135 60 T HN 0.296 nan 8.240 nan 0.000 0.532 61 A N 0.306 123.200 122.820 0.123 0.000 2.014 61 A HA 0.009 4.329 4.320 0.000 0.000 0.218 61 A C 1.949 179.702 177.584 0.282 0.000 1.163 61 A CA 1.211 53.387 52.037 0.231 0.000 0.652 61 A CB -0.958 18.195 19.000 0.255 0.000 0.808 61 A HN 0.909 nan 8.150 nan 0.000 0.449 62 D N 0.081 120.566 120.400 0.143 0.000 2.092 62 D HA -0.185 4.455 4.640 0.000 0.000 0.193 62 D C 2.115 178.497 176.300 0.137 0.000 0.994 62 D CA 1.731 55.795 54.000 0.106 0.000 0.828 62 D CB -0.341 40.487 40.800 0.046 0.000 0.963 62 D HN 0.649 nan 8.370 nan 0.000 0.450 63 Q N 0.192 120.055 119.800 0.105 0.000 2.224 63 Q HA -0.062 4.278 4.340 0.000 0.000 0.203 63 Q C 2.396 178.452 176.000 0.094 0.000 0.970 63 Q CA 0.564 56.417 55.803 0.084 0.000 0.865 63 Q CB 0.191 28.962 28.738 0.054 0.000 0.922 63 Q HN 0.161 nan 8.270 nan 0.000 0.445 64 V N -0.509 119.476 119.914 0.119 0.000 2.283 64 V HA -0.202 3.918 4.120 0.000 0.000 0.243 64 V C 1.536 177.677 176.094 0.078 0.000 1.039 64 V CA 1.645 63.982 62.300 0.063 0.000 1.016 64 V CB -0.635 31.205 31.823 0.028 0.000 0.650 64 V HN 0.449 nan 8.190 nan 0.000 0.449 65 W N 0.541 121.841 121.300 0.001 0.000 2.468 65 W HA 0.231 4.892 4.660 0.000 0.000 0.262 65 W C 1.230 177.752 176.519 0.005 0.000 1.241 65 W CA 0.743 58.090 57.345 0.003 0.000 1.232 65 W CB -0.305 29.160 29.460 0.007 0.000 1.124 65 W HN 0.173 nan 8.180 nan 0.000 0.597 66 A N 0.398 123.347 122.820 0.215 0.000 2.312 66 A HA 0.467 4.787 4.320 0.000 0.000 0.326 66 A C 0.662 178.294 177.584 0.080 0.000 1.172 66 A CA 0.325 52.439 52.037 0.129 0.000 0.821 66 A CB 0.461 19.523 19.000 0.103 0.000 1.166 66 A HN 0.275 nan 8.150 nan 0.000 0.493 67 D N -0.419 120.019 120.400 0.063 0.000 2.946 67 D HA -0.166 4.475 4.640 0.000 0.000 0.202 67 D C 0.175 176.492 176.300 0.028 0.000 1.068 67 D CA 1.846 55.871 54.000 0.043 0.000 1.011 67 D CB -1.367 39.454 40.800 0.035 0.000 1.105 67 D HN 1.213 nan 8.370 nan 0.000 0.425 68 A N 0.172 123.007 122.820 0.025 0.000 2.260 68 A HA 0.533 4.853 4.320 0.000 0.000 0.312 68 A C 0.751 178.332 177.584 -0.006 0.000 1.321 68 A CA -0.001 52.030 52.037 -0.010 0.000 0.928 68 A CB 0.796 19.765 19.000 -0.053 0.000 1.158 68 A HN 0.169 nan 8.150 nan 0.000 0.542 69 D N 1.293 121.689 120.400 -0.007 0.000 2.183 69 D HA 0.014 4.654 4.640 0.000 0.000 0.203 69 D C 0.317 176.604 176.300 -0.022 0.000 0.969 69 D CA 1.183 55.184 54.000 0.001 0.000 0.842 69 D CB 0.201 41.006 40.800 0.008 0.000 0.957 69 D HN 0.435 nan 8.370 nan 0.000 0.484 70 L N 0.982 122.174 121.223 -0.053 0.000 2.404 70 L HA 0.388 4.728 4.340 0.000 0.000 0.272 70 L C -1.615 175.198 176.870 -0.094 0.000 0.980 70 L CA -0.940 53.863 54.840 -0.061 0.000 0.836 70 L CB 1.727 43.748 42.059 -0.063 0.000 1.238 70 L HN -0.076 nan 8.230 nan 0.000 0.408 71 L N 6.073 127.217 121.223 -0.131 0.000 2.272 71 L HA 0.443 4.783 4.340 0.000 0.000 0.284 71 L C -0.849 175.899 176.870 -0.202 0.000 1.045 71 L CA -0.047 54.641 54.840 -0.254 0.000 0.842 71 L CB 0.873 42.655 42.059 -0.463 0.000 1.224 71 L HN 0.508 nan 8.230 nan 0.000 0.430 72 L N 5.745 126.881 121.223 -0.144 0.000 2.290 72 L HA 0.437 4.777 4.340 0.000 0.000 0.284 72 L C 0.076 176.863 176.870 -0.137 0.000 1.078 72 L CA -0.211 54.586 54.840 -0.071 0.000 0.815 72 L CB 0.686 42.756 42.059 0.018 0.000 1.162 72 L HN 0.614 nan 8.230 nan 0.000 0.435 73 K N 1.660 121.957 120.400 -0.170 0.000 2.444 73 K HA 0.439 4.759 4.320 0.000 0.000 0.252 73 K C 0.187 176.753 176.600 -0.057 0.000 0.993 73 K CA -0.808 55.399 56.287 -0.133 0.000 0.847 73 K CB 2.732 35.132 32.500 -0.166 0.000 1.340 73 K HN 0.194 nan 8.250 nan 0.000 0.446 74 V N 0.455 120.405 119.914 0.059 0.000 2.672 74 V HA 0.068 4.188 4.120 0.000 0.000 0.242 74 V C 0.282 176.524 176.094 0.246 0.000 1.059 74 V CA 0.984 63.413 62.300 0.214 0.000 1.081 74 V CB 0.075 32.000 31.823 0.171 0.000 0.752 74 V HN 0.531 nan 8.190 nan 0.000 0.472 75 K N 0.678 121.147 120.400 0.115 0.000 2.306 75 K HA 0.376 4.696 4.320 0.000 0.000 0.236 75 K C -0.210 176.431 176.600 0.069 0.000 1.013 75 K CA -0.776 55.567 56.287 0.094 0.000 0.857 75 K CB 0.984 33.505 32.500 0.035 0.000 1.214 75 K HN 0.238 nan 8.250 nan 0.000 0.449 76 E N 1.557 121.801 120.200 0.073 0.000 2.366 76 E HA 0.249 4.599 4.350 0.000 0.000 0.266 76 E C -2.297 174.382 176.600 0.132 0.000 1.051 76 E CA -1.884 54.571 56.400 0.091 0.000 0.884 76 E CB -0.094 29.660 29.700 0.091 0.000 1.006 76 E HN 0.237 nan 8.360 nan 0.000 0.417 77 P HA -0.002 nan 4.420 nan 0.000 0.265 77 P C -0.124 177.320 177.300 0.240 0.000 1.187 77 P CA 0.375 63.630 63.100 0.258 0.000 0.766 77 P CB 0.297 32.173 31.700 0.295 0.000 0.820 78 I N -0.100 120.556 120.570 0.143 0.000 3.830 78 I HA 0.600 4.770 4.170 0.000 0.000 0.272 78 I C 1.515 177.523 176.117 -0.181 0.000 1.333 78 I CA -0.897 60.423 61.300 0.034 0.000 1.006 78 I CB 0.016 38.005 38.000 -0.018 0.000 1.472 78 I HN 0.229 nan 8.210 nan 0.000 0.604 79 A N 1.077 123.700 122.820 -0.329 0.000 1.870 79 A HA -0.243 4.077 4.320 0.000 0.000 0.219 79 A C 2.233 179.518 177.584 -0.498 0.000 1.224 79 A CA 3.088 54.789 52.037 -0.560 0.000 0.650 79 A CB -1.672 17.141 19.000 -0.310 0.000 0.836 79 A HN 1.033 nan 8.150 nan 0.000 0.454 80 A N -0.995 121.669 122.820 -0.260 0.000 2.216 80 A HA -0.018 4.303 4.320 0.000 0.000 0.214 80 A C 1.679 179.152 177.584 -0.186 0.000 1.160 80 A CA 1.326 53.248 52.037 -0.190 0.000 0.725 80 A CB -0.458 18.467 19.000 -0.125 0.000 0.784 80 A HN 0.709 nan 8.150 nan 0.000 0.472 81 E N -1.580 118.518 120.200 -0.171 0.000 2.447 81 E HA -0.023 4.327 4.350 0.000 0.000 0.195 81 E C 0.914 177.396 176.600 -0.196 0.000 1.028 81 E CA -0.053 56.191 56.400 -0.260 0.000 0.876 81 E CB -0.092 29.507 29.700 -0.168 0.000 0.885 81 E HN 0.681 nan 8.360 nan 0.000 0.500 82 Y N 1.026 121.189 120.300 -0.229 0.000 2.165 82 Y HA -0.119 4.431 4.550 0.000 0.000 0.286 82 Y C 2.567 178.350 175.900 -0.195 0.000 1.155 82 Y CA 1.303 59.299 58.100 -0.173 0.000 1.164 82 Y CB -1.080 37.318 38.460 -0.102 0.000 0.978 82 Y HN 0.074 nan 8.280 nan 0.000 0.513 83 G N -0.729 108.058 108.800 -0.022 0.000 2.807 83 G HA2 -0.121 3.840 3.960 0.000 0.000 0.207 83 G HA3 -0.121 3.840 3.960 0.000 0.000 0.207 83 G C 1.821 176.621 174.900 -0.168 0.000 1.151 83 G CA 0.130 45.183 45.100 -0.078 0.000 0.800 83 G HN 0.161 nan 8.290 nan 0.000 0.523 84 R N -0.561 119.748 120.500 -0.318 0.000 2.167 84 R HA 0.203 4.543 4.340 0.000 0.000 0.201 84 R C 0.933 177.074 176.300 -0.264 0.000 1.024 84 R CA -0.266 55.535 56.100 -0.499 0.000 1.053 84 R CB -0.389 29.110 30.300 -1.336 0.000 0.987 84 R HN 0.307 nan 8.270 nan 0.000 0.493 85 L N 3.491 124.593 121.223 -0.202 0.000 2.780 85 L HA -0.063 4.277 4.340 0.000 0.000 0.275 85 L C 0.624 177.533 176.870 0.066 0.000 1.153 85 L CA 0.530 55.386 54.840 0.027 0.000 0.993 85 L CB -0.224 41.830 42.059 -0.010 0.000 1.319 85 L HN -0.072 nan 8.230 nan 0.000 0.479 86 R N 1.480 122.063 120.500 0.138 0.000 2.577 86 R HA 0.094 4.435 4.340 0.000 0.000 0.269 86 R C 1.092 177.457 176.300 0.108 0.000 1.084 86 R CA -0.669 55.504 56.100 0.121 0.000 1.163 86 R CB 0.904 31.286 30.300 0.136 0.000 1.100 86 R HN 0.524 nan 8.270 nan 0.000 0.547 87 H N 0.324 119.406 119.070 0.019 0.000 2.553 87 H HA 0.086 4.642 4.556 0.000 0.000 0.276 87 H C 0.935 176.270 175.328 0.012 0.000 0.979 87 H CA 0.982 57.031 56.048 0.000 0.000 1.268 87 H CB 0.624 30.381 29.762 -0.009 0.000 1.450 87 H HN 0.770 nan 8.280 nan 0.000 0.527 88 G N 1.330 110.232 108.800 0.170 0.000 3.518 88 G HA2 0.131 4.091 3.960 0.000 0.000 0.273 88 G HA3 0.131 4.091 3.960 0.000 0.000 0.273 88 G C 0.179 175.115 174.900 0.060 0.000 1.199 88 G CA -0.301 44.876 45.100 0.129 0.000 0.899 88 G HN 0.554 nan 8.290 nan 0.000 0.533 89 Q N -0.623 119.183 119.800 0.011 0.000 2.633 89 Q HA 0.750 5.090 4.340 0.000 0.000 0.292 89 Q C -1.285 174.661 176.000 -0.089 0.000 1.089 89 Q CA -1.109 54.690 55.803 -0.008 0.000 0.811 89 Q CB 1.716 30.473 28.738 0.032 0.000 1.472 89 Q HN 0.053 nan 8.270 nan 0.000 0.464 90 I N 1.605 122.125 120.570 -0.083 0.000 2.439 90 I HA 0.296 4.466 4.170 0.000 0.000 0.285 90 I C -1.334 174.737 176.117 -0.077 0.000 1.021 90 I CA -1.027 60.195 61.300 -0.130 0.000 1.091 90 I CB 1.884 39.822 38.000 -0.103 0.000 1.242 90 I HN 0.513 nan 8.210 nan 0.000 0.439 91 L N 7.427 128.607 121.223 -0.072 0.000 2.259 91 L HA 0.452 4.792 4.340 0.000 0.000 0.288 91 L C -1.208 175.669 176.870 0.011 0.000 1.051 91 L CA -0.019 54.792 54.840 -0.049 0.000 0.824 91 L CB 0.467 42.513 42.059 -0.022 0.000 1.206 91 L HN 0.357 nan 8.230 nan 0.000 0.429 92 F N 5.318 125.136 119.950 -0.220 0.000 2.347 92 F HA 0.701 5.229 4.527 0.000 0.000 0.366 92 F C 0.053 175.481 175.800 -0.619 0.000 1.107 92 F CA -0.135 57.702 58.000 -0.272 0.000 1.058 92 F CB 0.935 39.883 39.000 -0.087 0.000 1.236 92 F HN 0.621 nan 8.300 nan 0.000 0.456 93 T N 4.383 118.261 114.554 -1.127 0.000 2.661 93 T HA 0.370 4.721 4.350 0.000 0.000 0.303 93 T C -1.543 172.453 174.700 -1.173 0.000 1.658 93 T CA -0.588 60.480 62.100 -1.720 0.000 0.974 93 T CB -0.013 68.466 68.868 -0.648 0.000 1.857 93 T HN 0.134 nan 8.240 nan 0.000 0.475 94 F N 2.317 121.938 119.950 -0.548 0.000 2.445 94 F HA 0.422 4.949 4.527 0.000 0.000 0.359 94 F C 1.257 177.072 175.800 0.026 0.000 1.101 94 F CA -0.235 57.738 58.000 -0.044 0.000 1.177 94 F CB 0.787 39.865 39.000 0.130 0.000 1.110 94 F HN 0.368 nan 8.300 nan 0.000 0.522 95 L N 1.700 123.122 121.223 0.331 0.000 2.435 95 L HA 0.098 4.439 4.340 0.000 0.000 0.195 95 L C 0.135 177.194 176.870 0.315 0.000 1.072 95 L CA -0.207 54.766 54.840 0.222 0.000 0.833 95 L CB -0.331 41.782 42.059 0.090 0.000 1.081 95 L HN 0.566 nan 8.230 nan 0.000 0.485 96 H N 0.127 119.242 119.070 0.076 0.000 2.604 96 H HA -0.152 4.404 4.556 0.000 0.000 0.321 96 H C 1.089 176.436 175.328 0.031 0.000 1.132 96 H CA 0.330 56.406 56.048 0.047 0.000 1.129 96 H CB -1.950 27.826 29.762 0.024 0.000 1.526 96 H HN 0.200 nan 8.280 nan 0.000 0.415 97 L N -1.163 120.120 121.223 0.100 0.000 2.201 97 L HA -0.122 4.218 4.340 0.000 0.000 0.212 97 L C 2.494 179.394 176.870 0.050 0.000 1.105 97 L CA 1.307 56.184 54.840 0.061 0.000 0.775 97 L CB -0.309 41.771 42.059 0.035 0.000 0.913 97 L HN 0.643 nan 8.230 nan 0.000 0.440 98 A N -0.277 122.569 122.820 0.044 0.000 2.239 98 A HA 0.162 4.483 4.320 0.000 0.000 0.209 98 A C 2.019 179.629 177.584 0.043 0.000 1.171 98 A CA 1.189 53.245 52.037 0.032 0.000 0.768 98 A CB -0.356 18.653 19.000 0.015 0.000 0.790 98 A HN 0.375 nan 8.150 nan 0.000 0.478 99 A N -1.549 121.311 122.820 0.067 0.000 2.431 99 A HA 0.527 4.848 4.320 0.000 0.000 0.239 99 A C 0.745 178.363 177.584 0.055 0.000 1.230 99 A CA 0.675 52.753 52.037 0.067 0.000 0.928 99 A CB 0.101 19.162 19.000 0.101 0.000 1.006 99 A HN 0.615 nan 8.150 nan 0.000 0.520 100 S N -0.581 115.151 115.700 0.054 0.000 2.446 100 S HA 0.276 4.746 4.470 0.000 0.000 0.230 100 S C 0.480 175.103 174.600 0.038 0.000 1.051 100 S CA -0.503 57.727 58.200 0.051 0.000 1.113 100 S CB 0.450 63.691 63.200 0.068 0.000 1.184 100 S HN 0.462 nan 8.310 nan 0.000 0.435 101 R N 3.103 123.622 120.500 0.032 0.000 2.096 101 R HA -0.035 4.305 4.340 0.000 0.000 0.235 101 R C 2.134 178.444 176.300 0.017 0.000 1.127 101 R CA 1.879 57.991 56.100 0.020 0.000 0.968 101 R CB -0.481 29.831 30.300 0.020 0.000 0.861 101 R HN 0.704 nan 8.270 nan 0.000 0.440 102 A N 0.518 123.366 122.820 0.046 0.000 1.892 102 A HA -0.260 4.060 4.320 0.000 0.000 0.218 102 A C 2.512 180.104 177.584 0.013 0.000 1.188 102 A CA 1.765 53.852 52.037 0.084 0.000 0.631 102 A CB -1.311 17.786 19.000 0.160 0.000 0.822 102 A HN 0.654 nan 8.150 nan 0.000 0.447 103 C N -1.095 118.215 119.300 0.017 0.000 2.462 103 C HA -0.068 4.392 4.460 0.000 0.000 0.278 103 C C 3.010 177.912 174.990 -0.147 0.000 1.253 103 C CA 1.991 60.950 59.018 -0.098 0.000 1.713 103 C CB -1.480 26.274 27.740 0.024 0.000 2.049 103 C HN 0.636 nan 8.230 nan 0.000 0.477 104 T N 0.672 115.190 114.554 -0.061 0.000 2.652 104 T HA -0.187 4.163 4.350 0.000 0.000 0.267 104 T C 1.187 175.839 174.700 -0.080 0.000 1.039 104 T CA 2.283 64.351 62.100 -0.053 0.000 1.153 104 T CB -0.648 68.212 68.868 -0.014 0.000 0.863 104 T HN 0.574 nan 8.240 nan 0.000 0.428 105 D N 1.432 121.787 120.400 -0.074 0.000 2.116 105 D HA -0.045 4.595 4.640 0.000 0.000 0.193 105 D C 2.327 178.553 176.300 -0.124 0.000 0.998 105 D CA 1.343 55.299 54.000 -0.072 0.000 0.836 105 D CB -0.484 40.292 40.800 -0.040 0.000 0.951 105 D HN 0.415 nan 8.370 nan 0.000 0.449 106 A N 0.198 122.876 122.820 -0.237 0.000 2.024 106 A HA -0.140 4.180 4.320 0.000 0.000 0.220 106 A C 1.927 179.363 177.584 -0.247 0.000 1.164 106 A CA 0.928 52.755 52.037 -0.349 0.000 0.643 106 A CB -0.391 18.051 19.000 -0.930 0.000 0.806 106 A HN 0.180 nan 8.150 nan 0.000 0.451 107 L N -0.944 120.159 121.223 -0.199 0.000 2.209 107 L HA 0.039 4.379 4.340 0.000 0.000 0.207 107 L C 2.354 179.167 176.870 -0.095 0.000 1.094 107 L CA 1.092 55.855 54.840 -0.128 0.000 0.790 107 L CB -1.166 40.832 42.059 -0.102 0.000 0.932 107 L HN 0.404 nan 8.230 nan 0.000 0.447 108 L N -0.766 120.407 121.223 -0.084 0.000 2.127 108 L HA -0.104 4.236 4.340 0.000 0.000 0.203 108 L C 1.978 178.819 176.870 -0.048 0.000 1.080 108 L CA 0.689 55.491 54.840 -0.062 0.000 0.768 108 L CB -0.412 41.618 42.059 -0.048 0.000 0.924 108 L HN 0.175 nan 8.230 nan 0.000 0.444 109 D N -0.365 120.003 120.400 -0.054 0.000 2.351 109 D HA -0.109 4.532 4.640 0.000 0.000 0.216 109 D C 1.853 178.141 176.300 -0.021 0.000 0.968 109 D CA 0.977 54.955 54.000 -0.036 0.000 0.899 109 D CB 0.217 40.992 40.800 -0.042 0.000 0.907 109 D HN 0.178 nan 8.370 nan 0.000 0.514 110 S N -1.236 114.448 115.700 -0.026 0.000 2.540 110 S HA 0.270 4.740 4.470 0.000 0.000 0.222 110 S C 1.438 176.078 174.600 0.067 0.000 1.008 110 S CA 0.295 58.501 58.200 0.009 0.000 0.939 110 S CB 1.257 64.444 63.200 -0.021 0.000 0.865 110 S HN 0.348 nan 8.310 nan 0.000 0.499 111 G N 2.645 111.459 108.800 0.022 0.000 2.283 111 G HA2 -0.268 3.692 3.960 0.000 0.000 0.280 111 G HA3 -0.268 3.692 3.960 0.000 0.000 0.280 111 G C 0.171 174.880 174.900 -0.319 0.000 1.029 111 G CA 0.848 45.927 45.100 -0.035 0.000 0.840 111 G HN 0.517 nan 8.290 nan 0.000 0.505 112 T N 0.268 114.711 114.554 -0.184 0.000 2.909 112 T HA 0.556 4.906 4.350 0.000 0.000 0.289 112 T C 0.846 175.414 174.700 -0.221 0.000 1.005 112 T CA 0.611 62.593 62.100 -0.197 0.000 1.084 112 T CB 0.517 69.341 68.868 -0.073 0.000 0.975 112 T HN 0.263 nan 8.240 nan 0.000 0.509 113 T N 4.016 118.398 114.554 -0.287 0.000 2.780 113 T HA 0.533 4.884 4.350 0.000 0.000 0.294 113 T C -0.150 174.363 174.700 -0.311 0.000 0.949 113 T CA -0.685 61.160 62.100 -0.426 0.000 1.074 113 T CB 0.665 68.975 68.868 -0.931 0.000 0.910 113 T HN 0.715 nan 8.240 nan 0.000 0.501 114 S N 2.608 118.169 115.700 -0.232 0.000 2.564 114 S HA 0.782 5.252 4.470 0.000 0.000 0.274 114 S C -1.056 173.504 174.600 -0.066 0.000 1.124 114 S CA -1.023 57.105 58.200 -0.121 0.000 0.869 114 S CB 1.201 64.359 63.200 -0.070 0.000 1.105 114 S HN 0.594 nan 8.310 nan 0.000 0.472 115 I N 1.666 122.253 120.570 0.028 0.000 2.466 115 I HA 0.593 4.763 4.170 0.000 0.000 0.289 115 I C 0.049 176.277 176.117 0.186 0.000 1.026 115 I CA -1.040 60.330 61.300 0.116 0.000 1.078 115 I CB 1.948 39.990 38.000 0.071 0.000 1.249 115 I HN 0.929 nan 8.210 nan 0.000 0.429 116 A N 5.674 128.552 122.820 0.098 0.000 2.320 116 A HA 0.372 4.693 4.320 0.000 0.000 0.287 116 A C 0.553 178.158 177.584 0.036 0.000 1.181 116 A CA -0.143 51.905 52.037 0.020 0.000 0.831 116 A CB 0.103 19.124 19.000 0.035 0.000 1.102 116 A HN 0.847 nan 8.150 nan 0.000 0.513 117 Y N 1.003 121.133 120.300 -0.283 0.000 2.128 117 Y HA -0.247 4.303 4.550 0.000 0.000 0.284 117 Y C 2.595 178.315 175.900 -0.300 0.000 1.154 117 Y CA 1.241 58.991 58.100 -0.584 0.000 1.149 117 Y CB 0.154 37.756 38.460 -1.431 0.000 0.976 117 Y HN 0.871 nan 8.280 nan 0.000 0.505 118 E N 0.538 120.819 120.200 0.134 0.000 2.472 118 E HA -0.140 4.210 4.350 0.000 0.000 0.200 118 E C 1.186 177.827 176.600 0.067 0.000 1.046 118 E CA 1.600 58.124 56.400 0.208 0.000 0.871 118 E CB -0.710 29.130 29.700 0.233 0.000 0.806 118 E HN 0.517 nan 8.360 nan 0.000 0.533 119 T N -2.056 112.521 114.554 0.039 0.000 3.085 119 T HA 0.292 4.642 4.350 0.000 0.000 0.264 119 T C 0.539 175.250 174.700 0.018 0.000 1.019 119 T CA -0.399 61.715 62.100 0.023 0.000 0.910 119 T CB 0.095 68.975 68.868 0.021 0.000 1.059 119 T HN -0.065 nan 8.240 nan 0.000 0.542 120 V N 2.464 122.377 119.914 -0.002 0.000 2.446 120 V HA 0.298 4.418 4.120 0.000 0.000 0.276 120 V C 0.044 176.124 176.094 -0.024 0.000 1.030 120 V CA 0.023 62.294 62.300 -0.047 0.000 1.033 120 V CB 0.480 32.188 31.823 -0.192 0.000 0.993 120 V HN 0.553 nan 8.190 nan 0.000 0.477 121 Q N 3.126 122.933 119.800 0.012 0.000 2.372 121 Q HA 0.547 4.888 4.340 0.000 0.000 0.273 121 Q C -0.057 175.976 176.000 0.055 0.000 1.078 121 Q CA -0.613 55.210 55.803 0.033 0.000 0.806 121 Q CB 2.493 31.250 28.738 0.031 0.000 1.332 121 Q HN 0.896 nan 8.270 nan 0.000 0.435 122 T N -0.977 113.615 114.554 0.063 0.000 2.888 122 T HA 0.604 4.954 4.350 0.000 0.000 0.283 122 T C 1.064 175.794 174.700 0.050 0.000 1.013 122 T CA 0.057 62.199 62.100 0.070 0.000 0.938 122 T CB 0.697 69.613 68.868 0.079 0.000 1.298 122 T HN 0.632 nan 8.240 nan 0.000 0.580 123 A N 1.206 124.053 122.820 0.045 0.000 1.855 123 A HA -0.026 4.294 4.320 0.000 0.000 0.215 123 A C 1.738 179.340 177.584 0.030 0.000 1.191 123 A CA 1.646 53.704 52.037 0.034 0.000 0.613 123 A CB -1.355 17.663 19.000 0.029 0.000 0.829 123 A HN 0.949 nan 8.150 nan 0.000 0.442 124 D N -0.915 119.502 120.400 0.029 0.000 2.370 124 D HA 0.247 4.887 4.640 0.000 0.000 0.256 124 D C 1.092 177.408 176.300 0.027 0.000 1.197 124 D CA 0.826 54.841 54.000 0.025 0.000 0.922 124 D CB -1.169 39.645 40.800 0.023 0.000 0.911 124 D HN 0.833 nan 8.370 nan 0.000 0.517 125 G N -0.872 107.946 108.800 0.029 0.000 2.168 125 G HA2 -0.246 3.714 3.960 0.000 0.000 0.263 125 G HA3 -0.246 3.714 3.960 0.000 0.000 0.263 125 G C 0.549 175.468 174.900 0.032 0.000 0.977 125 G CA 0.261 45.378 45.100 0.029 0.000 0.659 125 G HN 0.890 nan 8.290 nan 0.000 0.533 126 A N -0.418 122.423 122.820 0.036 0.000 2.425 126 A HA 0.679 4.999 4.320 0.000 0.000 0.242 126 A C 0.539 178.149 177.584 0.043 0.000 1.077 126 A CA 0.230 52.291 52.037 0.040 0.000 0.781 126 A CB 0.373 19.399 19.000 0.042 0.000 1.020 126 A HN 0.932 nan 8.150 nan 0.000 0.494 127 L N 3.738 124.988 121.223 0.044 0.000 2.435 127 L HA 0.273 4.613 4.340 0.000 0.000 0.253 127 L C -1.391 175.506 176.870 0.045 0.000 1.087 127 L CA -1.527 53.338 54.840 0.042 0.000 0.950 127 L CB 1.470 43.558 42.059 0.048 0.000 1.304 127 L HN 0.639 nan 8.230 nan 0.000 0.453 128 P HA -0.218 nan 4.420 nan 0.000 0.216 128 P C 1.338 178.653 177.300 0.026 0.000 1.157 128 P CA 1.535 64.669 63.100 0.057 0.000 0.880 128 P CB 0.394 32.163 31.700 0.116 0.000 0.791 129 L N -1.332 119.869 121.223 -0.036 0.000 2.478 129 L HA 0.032 4.372 4.340 0.000 0.000 0.223 129 L C 2.643 179.539 176.870 0.043 0.000 1.140 129 L CA 0.481 55.255 54.840 -0.110 0.000 0.842 129 L CB -0.626 41.212 42.059 -0.369 0.000 0.953 129 L HN -0.004 nan 8.230 nan 0.000 0.452 130 L N -0.848 120.440 121.223 0.107 0.000 2.354 130 L HA 0.198 4.539 4.340 0.000 0.000 0.212 130 L C 2.650 179.588 176.870 0.112 0.000 1.091 130 L CA 0.834 55.778 54.840 0.173 0.000 0.828 130 L CB -0.118 42.035 42.059 0.156 0.000 0.973 130 L HN 0.062 nan 8.230 nan 0.000 0.461 131 A N 2.075 124.944 122.820 0.083 0.000 1.869 131 A HA -0.148 4.172 4.320 0.000 0.000 0.218 131 A C 0.107 177.738 177.584 0.078 0.000 1.203 131 A CA 2.170 54.252 52.037 0.074 0.000 0.638 131 A CB -2.225 16.813 19.000 0.064 0.000 0.831 131 A HN 0.507 nan 8.150 nan 0.000 0.450 132 P HA -0.197 nan 4.420 nan 0.000 0.216 132 P C 1.489 178.836 177.300 0.079 0.000 1.150 132 P CA 1.558 64.703 63.100 0.074 0.000 0.843 132 P CB -0.286 31.453 31.700 0.064 0.000 0.787 133 M N -0.320 119.335 119.600 0.091 0.000 2.175 133 M HA -0.043 4.437 4.480 0.000 0.000 0.264 133 M C 2.229 178.562 176.300 0.056 0.000 1.063 133 M CA 1.388 56.735 55.300 0.079 0.000 1.119 133 M CB -1.908 30.749 32.600 0.096 0.000 1.377 133 M HN -0.070 nan 8.290 nan 0.000 0.415 134 S N 0.452 116.190 115.700 0.063 0.000 2.402 134 S HA -0.107 4.363 4.470 0.000 0.000 0.229 134 S C 1.809 176.444 174.600 0.059 0.000 1.021 134 S CA 0.988 59.221 58.200 0.055 0.000 0.974 134 S CB -0.105 63.134 63.200 0.064 0.000 0.800 134 S HN 0.524 nan 8.310 nan 0.000 0.484 135 E N 0.585 120.827 120.200 0.071 0.000 2.046 135 E HA -0.070 4.280 4.350 0.000 0.000 0.190 135 E C 2.144 178.774 176.600 0.051 0.000 0.982 135 E CA 1.057 57.502 56.400 0.074 0.000 0.800 135 E CB -0.217 29.536 29.700 0.088 0.000 0.756 135 E HN 0.232 nan 8.360 nan 0.000 0.449 136 V N 1.782 121.727 119.914 0.051 0.000 2.287 136 V HA -0.314 3.806 4.120 0.000 0.000 0.248 136 V C 2.398 178.509 176.094 0.029 0.000 1.053 136 V CA 1.977 64.303 62.300 0.042 0.000 1.027 136 V CB -0.871 30.983 31.823 0.050 0.000 0.646 136 V HN 0.328 nan 8.190 nan 0.000 0.447 137 A N 0.588 123.423 122.820 0.026 0.000 1.873 137 A HA -0.171 4.149 4.320 0.000 0.000 0.218 137 A C 2.447 180.035 177.584 0.007 0.000 1.193 137 A CA 2.289 54.333 52.037 0.013 0.000 0.629 137 A CB -1.420 17.582 19.000 0.003 0.000 0.826 137 A HN 0.550 nan 8.150 nan 0.000 0.447 138 G N -0.781 108.023 108.800 0.007 0.000 2.418 138 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 138 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 138 G C 1.746 176.632 174.900 -0.024 0.000 1.158 138 G CA 0.937 46.031 45.100 -0.009 0.000 0.771 138 G HN 0.598 nan 8.290 nan 0.000 0.545 139 R N -0.271 120.219 120.500 -0.017 0.000 2.115 139 R HA 0.145 4.485 4.340 0.000 0.000 0.230 139 R C 2.538 178.830 176.300 -0.013 0.000 1.111 139 R CA 0.609 56.694 56.100 -0.024 0.000 0.976 139 R CB -0.344 29.949 30.300 -0.012 0.000 0.870 139 R HN 0.323 nan 8.270 nan 0.000 0.445 140 L N 0.035 121.260 121.223 0.003 0.000 2.072 140 L HA -0.068 4.272 4.340 0.000 0.000 0.205 140 L C 2.688 179.570 176.870 0.021 0.000 1.079 140 L CA 0.982 55.831 54.840 0.014 0.000 0.752 140 L CB -0.640 41.438 42.059 0.031 0.000 0.906 140 L HN 0.221 nan 8.230 nan 0.000 0.436 141 A N 0.395 123.230 122.820 0.025 0.000 1.927 141 A HA -0.310 4.010 4.320 0.000 0.000 0.220 141 A C 2.488 180.074 177.584 0.004 0.000 1.185 141 A CA 2.287 54.346 52.037 0.036 0.000 0.639 141 A CB -0.761 18.241 19.000 0.002 0.000 0.820 141 A HN 0.452 nan 8.150 nan 0.000 0.451 142 A N -1.027 121.783 122.820 -0.017 0.000 1.897 142 A HA -0.145 4.175 4.320 0.000 0.000 0.215 142 A C 2.124 179.698 177.584 -0.016 0.000 1.181 142 A CA 1.444 53.464 52.037 -0.029 0.000 0.620 142 A CB -0.514 18.457 19.000 -0.047 0.000 0.821 142 A HN 0.667 nan 8.150 nan 0.000 0.443 143 Q N -0.339 119.455 119.800 -0.010 0.000 2.119 143 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 143 Q C 2.084 178.093 176.000 0.015 0.000 0.972 143 Q CA 1.588 57.393 55.803 0.004 0.000 0.847 143 Q CB -0.307 28.428 28.738 -0.004 0.000 0.903 143 Q HN 0.509 nan 8.270 nan 0.000 0.433 144 V N 0.432 120.328 119.914 -0.030 0.000 2.407 144 V HA -0.085 4.035 4.120 0.000 0.000 0.245 144 V C 2.274 178.306 176.094 -0.103 0.000 1.041 144 V CA 1.774 64.006 62.300 -0.114 0.000 1.040 144 V CB -0.977 30.668 31.823 -0.296 0.000 0.671 144 V HN 0.461 nan 8.190 nan 0.000 0.455 145 G N -0.063 108.685 108.800 -0.087 0.000 2.422 145 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 145 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 145 G C 1.730 176.641 174.900 0.019 0.000 1.146 145 G CA 1.049 46.117 45.100 -0.053 0.000 0.769 145 G HN 0.584 nan 8.290 nan 0.000 0.547 146 A N -0.234 122.605 122.820 0.032 0.000 1.930 146 A HA 0.028 4.348 4.320 0.000 0.000 0.217 146 A C 2.177 179.798 177.584 0.062 0.000 1.175 146 A CA 1.562 53.619 52.037 0.033 0.000 0.627 146 A CB -0.562 18.453 19.000 0.024 0.000 0.815 146 A HN 0.456 nan 8.150 nan 0.000 0.443 147 Y N 0.063 120.360 120.300 -0.005 0.000 2.184 147 Y HA -0.184 4.366 4.550 0.000 0.000 0.290 147 Y C 2.201 178.071 175.900 -0.050 0.000 1.129 147 Y CA 2.205 60.290 58.100 -0.025 0.000 1.144 147 Y CB -0.346 38.102 38.460 -0.021 0.000 0.995 147 Y HN 0.482 nan 8.280 nan 0.000 0.513 148 H N -0.233 118.871 119.070 0.057 0.000 2.567 148 H HA 0.010 4.566 4.556 0.000 0.000 0.276 148 H C 1.768 177.056 175.328 -0.066 0.000 1.016 148 H CA 1.005 57.041 56.048 -0.019 0.000 1.186 148 H CB -0.240 29.479 29.762 -0.072 0.000 1.351 148 H HN 0.366 nan 8.280 nan 0.000 0.605 149 L N -0.339 120.890 121.223 0.011 0.000 2.492 149 L HA 0.072 4.412 4.340 0.000 0.000 0.223 149 L C 0.375 177.198 176.870 -0.078 0.000 1.132 149 L CA 0.034 54.860 54.840 -0.022 0.000 0.850 149 L CB 0.020 42.066 42.059 -0.022 0.000 0.966 149 L HN 0.255 nan 8.230 nan 0.000 0.454 150 M N -0.217 119.286 119.600 -0.161 0.000 2.246 150 M HA -0.046 4.434 4.480 0.000 0.000 0.350 150 M C 1.363 177.573 176.300 -0.150 0.000 1.406 150 M CA 0.042 55.219 55.300 -0.204 0.000 1.089 150 M CB 0.953 33.328 32.600 -0.375 0.000 1.782 150 M HN -0.026 nan 8.290 nan 0.000 0.457 151 R N 2.407 122.843 120.500 -0.107 0.000 2.133 151 R HA -0.163 4.177 4.340 0.000 0.000 0.247 151 R C 1.994 178.245 176.300 -0.082 0.000 1.151 151 R CA 2.720 58.776 56.100 -0.074 0.000 0.971 151 R CB -1.022 29.243 30.300 -0.059 0.000 0.866 151 R HN 0.886 nan 8.270 nan 0.000 0.447 152 T N -1.999 112.486 114.554 -0.114 0.000 2.881 152 T HA -0.098 4.253 4.350 0.000 0.000 0.270 152 T C 1.280 175.913 174.700 -0.112 0.000 1.068 152 T CA 0.914 62.949 62.100 -0.108 0.000 1.131 152 T CB -0.187 68.602 68.868 -0.131 0.000 0.871 152 T HN 0.179 nan 8.240 nan 0.000 0.479 153 Q N 0.841 120.548 119.800 -0.154 0.000 2.365 153 Q HA 0.312 4.652 4.340 0.000 0.000 0.203 153 Q C 1.705 177.673 176.000 -0.054 0.000 0.929 153 Q CA 0.631 56.347 55.803 -0.144 0.000 0.948 153 Q CB 0.059 28.643 28.738 -0.257 0.000 1.043 153 Q HN 0.824 nan 8.270 nan 0.000 0.505 154 G N -0.056 108.720 108.800 -0.039 0.000 2.157 154 G HA2 -0.223 3.737 3.960 0.000 0.000 0.248 154 G HA3 -0.223 3.737 3.960 0.000 0.000 0.248 154 G C 0.485 175.389 174.900 0.007 0.000 0.979 154 G CA -0.038 45.060 45.100 -0.002 0.000 0.650 154 G HN 0.586 nan 8.290 nan 0.000 0.529 155 G N -1.174 107.617 108.800 -0.014 0.000 2.547 155 G HA2 0.510 4.471 3.960 0.000 0.000 0.291 155 G HA3 0.510 4.471 3.960 0.000 0.000 0.291 155 G C 0.851 175.743 174.900 -0.013 0.000 1.211 155 G CA 0.339 45.436 45.100 -0.004 0.000 0.950 155 G HN 0.425 nan 8.290 nan 0.000 0.504 156 R N -0.495 120.001 120.500 -0.007 0.000 2.159 156 R HA -0.017 4.323 4.340 0.000 0.000 0.237 156 R C 1.520 177.807 176.300 -0.022 0.000 1.131 156 R CA 1.407 57.501 56.100 -0.010 0.000 0.982 156 R CB -0.402 29.895 30.300 -0.006 0.000 0.868 156 R HN 1.267 nan 8.270 nan 0.000 0.453 157 G N -0.321 108.458 108.800 -0.035 0.000 2.270 157 G HA2 -0.171 3.789 3.960 0.000 0.000 0.224 157 G HA3 -0.171 3.789 3.960 0.000 0.000 0.224 157 G C -0.633 174.242 174.900 -0.041 0.000 1.079 157 G CA -0.043 45.029 45.100 -0.045 0.000 0.807 157 G HN 0.192 nan 8.290 nan 0.000 0.492 158 V N 0.671 120.561 119.914 -0.041 0.000 2.540 158 V HA 0.694 4.814 4.120 0.000 0.000 0.302 158 V C 0.359 176.428 176.094 -0.042 0.000 1.035 158 V CA -1.040 61.238 62.300 -0.036 0.000 0.873 158 V CB 1.810 33.617 31.823 -0.027 0.000 0.992 158 V HN 0.541 nan 8.190 nan 0.000 0.428 159 L N 5.917 127.117 121.223 -0.039 0.000 2.319 159 L HA 0.301 4.641 4.340 0.000 0.000 0.280 159 L C 1.332 178.182 176.870 -0.033 0.000 1.099 159 L CA 0.351 55.167 54.840 -0.039 0.000 0.828 159 L CB 1.037 43.075 42.059 -0.036 0.000 1.150 159 L HN 0.644 nan 8.230 nan 0.000 0.442 160 M N 3.472 123.053 119.600 -0.032 0.000 2.128 160 M HA -0.187 4.293 4.480 0.000 0.000 0.253 160 M C 1.342 177.623 176.300 -0.033 0.000 1.079 160 M CA 2.148 57.429 55.300 -0.031 0.000 1.082 160 M CB -1.371 31.212 32.600 -0.029 0.000 1.335 160 M HN 0.851 nan 8.290 nan 0.000 0.401 161 G N -1.542 107.241 108.800 -0.029 0.000 3.651 161 G HA2 0.444 4.404 3.960 0.000 0.000 0.279 161 G HA3 0.444 4.404 3.960 0.000 0.000 0.279 161 G C 0.806 175.692 174.900 -0.023 0.000 1.024 161 G CA 0.394 45.477 45.100 -0.028 0.000 0.813 161 G HN 0.769 nan 8.290 nan 0.000 0.518 162 G N -0.362 108.424 108.800 -0.023 0.000 2.578 162 G HA2 0.075 4.035 3.960 0.000 0.000 0.284 162 G HA3 0.075 4.035 3.960 0.000 0.000 0.284 162 G C 0.200 175.089 174.900 -0.018 0.000 1.283 162 G CA 1.130 46.218 45.100 -0.020 0.000 0.944 162 G HN 1.651 nan 8.290 nan 0.000 0.558 163 V N -4.751 115.155 119.914 -0.015 0.000 3.206 163 V HA 0.788 4.909 4.120 0.000 0.000 0.305 163 V C -2.748 173.340 176.094 -0.010 0.000 1.257 163 V CA -1.760 60.533 62.300 -0.012 0.000 1.057 163 V CB 1.532 33.347 31.823 -0.013 0.000 1.075 163 V HN 0.796 nan 8.190 nan 0.000 0.443 164 P HA 0.265 nan 4.420 nan 0.000 0.257 164 P C 1.002 178.299 177.300 -0.005 0.000 1.162 164 P CA 2.391 65.487 63.100 -0.006 0.000 0.762 164 P CB 0.254 31.951 31.700 -0.005 0.000 0.753 165 G N 1.472 110.270 108.800 -0.004 0.000 2.225 165 G HA2 -0.208 3.753 3.960 0.000 0.000 0.254 165 G HA3 -0.208 3.753 3.960 0.000 0.000 0.254 165 G C 0.031 174.929 174.900 -0.004 0.000 0.988 165 G CA 0.001 45.099 45.100 -0.003 0.000 0.625 165 G HN 0.550 nan 8.290 nan 0.000 0.527 166 V N 1.712 121.622 119.914 -0.006 0.000 2.680 166 V HA 0.561 4.681 4.120 0.000 0.000 0.309 166 V C 0.406 176.495 176.094 -0.008 0.000 1.052 166 V CA -0.589 61.707 62.300 -0.007 0.000 0.908 166 V CB 1.803 33.620 31.823 -0.010 0.000 1.001 166 V HN 0.590 nan 8.190 nan 0.000 0.431 167 E N 5.868 126.064 120.200 -0.007 0.000 2.398 167 E HA 0.372 4.722 4.350 0.000 0.000 0.263 167 E C -2.443 174.150 176.600 -0.012 0.000 1.046 167 E CA -1.244 55.151 56.400 -0.007 0.000 0.908 167 E CB 0.358 30.055 29.700 -0.004 0.000 0.963 167 E HN 0.478 nan 8.360 nan 0.000 0.431 168 P HA 0.183 nan 4.420 nan 0.000 0.297 168 P C -0.816 176.472 177.300 -0.020 0.000 1.307 168 P CA -0.641 62.446 63.100 -0.020 0.000 0.773 168 P CB 0.738 32.422 31.700 -0.026 0.000 1.265 169 A N -0.046 122.759 122.820 -0.025 0.000 2.346 169 A HA 0.230 4.551 4.320 0.000 0.000 0.252 169 A C -0.104 177.466 177.584 -0.024 0.000 1.089 169 A CA -0.013 52.009 52.037 -0.024 0.000 0.797 169 A CB -0.669 18.315 19.000 -0.027 0.000 1.047 169 A HN 0.592 nan 8.150 nan 0.000 0.494 170 D N 0.397 120.786 120.400 -0.019 0.000 2.454 170 D HA 0.447 5.088 4.640 0.000 0.000 0.225 170 D C -0.932 175.354 176.300 -0.023 0.000 1.081 170 D CA -0.142 53.849 54.000 -0.014 0.000 0.864 170 D CB 0.802 41.599 40.800 -0.005 0.000 1.040 170 D HN 0.195 nan 8.370 nan 0.000 0.517 171 V N 4.171 124.065 119.914 -0.033 0.000 2.427 171 V HA 0.414 4.534 4.120 0.000 0.000 0.286 171 V C 0.050 176.122 176.094 -0.038 0.000 1.034 171 V CA -0.797 61.479 62.300 -0.040 0.000 0.893 171 V CB 1.700 33.489 31.823 -0.055 0.000 0.982 171 V HN 0.390 nan 8.190 nan 0.000 0.452 172 V N 5.387 125.279 119.914 -0.036 0.000 2.384 172 V HA 0.444 4.564 4.120 0.000 0.000 0.287 172 V C -0.221 175.851 176.094 -0.037 0.000 1.020 172 V CA -0.603 61.678 62.300 -0.032 0.000 0.850 172 V CB 1.780 33.585 31.823 -0.030 0.000 0.987 172 V HN 0.592 nan 8.190 nan 0.000 0.436 173 V N 5.952 125.844 119.914 -0.035 0.000 2.347 173 V HA 0.427 4.547 4.120 0.000 0.000 0.280 173 V C -0.055 176.025 176.094 -0.022 0.000 1.021 173 V CA -0.505 61.774 62.300 -0.035 0.000 0.847 173 V CB 1.597 33.393 31.823 -0.045 0.000 0.990 173 V HN 0.611 nan 8.190 nan 0.000 0.444 174 I N 4.645 125.202 120.570 -0.022 0.000 2.301 174 I HA 0.636 4.806 4.170 0.000 0.000 0.292 174 I C 0.830 176.941 176.117 -0.009 0.000 1.046 174 I CA 0.382 61.671 61.300 -0.018 0.000 1.282 174 I CB 0.093 38.081 38.000 -0.019 0.000 1.409 174 I HN 0.880 nan 8.210 nan 0.000 0.484 175 G N 4.765 113.562 108.800 -0.004 0.000 2.911 175 G HA2 0.139 4.099 3.960 0.000 0.000 0.686 175 G HA3 0.139 4.099 3.960 0.000 0.000 0.686 175 G C -0.262 174.659 174.900 0.035 0.000 1.136 175 G CA -0.361 44.745 45.100 0.011 0.000 0.764 175 G HN 0.958 nan 8.290 nan 0.000 0.626 176 A N 1.447 124.298 122.820 0.052 0.000 2.713 176 A HA 0.776 5.097 4.320 0.000 0.000 0.296 176 A C 1.411 179.059 177.584 0.107 0.000 1.255 176 A CA 1.167 53.261 52.037 0.094 0.000 0.955 176 A CB -0.252 18.805 19.000 0.095 0.000 1.149 176 A HN 2.157 nan 8.150 nan 0.000 0.538 177 G N -0.856 107.997 108.800 0.088 0.000 2.489 177 G HA2 0.326 4.286 3.960 0.000 0.000 0.271 177 G HA3 0.326 4.286 3.960 0.000 0.000 0.271 177 G C 1.018 176.000 174.900 0.136 0.000 1.427 177 G CA 0.677 45.829 45.100 0.087 0.000 1.057 177 G HN 0.176 nan 8.290 nan 0.000 0.532 178 T N 0.822 115.448 114.554 0.119 0.000 2.652 178 T HA -0.149 4.201 4.350 0.000 0.000 0.267 178 T C 2.786 177.589 174.700 0.172 0.000 1.039 178 T CA 2.198 64.396 62.100 0.164 0.000 1.153 178 T CB -0.556 68.380 68.868 0.114 0.000 0.863 178 T HN 0.597 nan 8.240 nan 0.000 0.428 179 A N 1.377 124.257 122.820 0.099 0.000 1.877 179 A HA 0.108 4.428 4.320 0.000 0.000 0.216 179 A C 2.669 180.277 177.584 0.040 0.000 1.186 179 A CA 1.925 53.997 52.037 0.058 0.000 0.620 179 A CB -1.419 17.601 19.000 0.033 0.000 0.822 179 A HN 0.524 nan 8.150 nan 0.000 0.443 180 G N -1.732 107.101 108.800 0.055 0.000 2.422 180 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 180 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 180 G C 1.545 176.469 174.900 0.040 0.000 1.146 180 G CA 1.327 46.449 45.100 0.036 0.000 0.769 180 G HN 0.665 nan 8.290 nan 0.000 0.547 181 Y N 1.555 121.870 120.300 0.026 0.000 2.263 181 Y HA 0.027 4.578 4.550 0.000 0.000 0.292 181 Y C 2.437 178.366 175.900 0.049 0.000 1.130 181 Y CA 1.660 59.789 58.100 0.049 0.000 1.179 181 Y CB -0.244 38.261 38.460 0.075 0.000 0.998 181 Y HN 0.142 nan 8.280 nan 0.000 0.532 182 N N 0.373 118.874 118.700 -0.331 0.000 2.300 182 N HA -0.081 4.660 4.740 0.000 0.000 0.179 182 N C 1.921 177.284 175.510 -0.245 0.000 1.016 182 N CA 0.989 53.824 53.050 -0.358 0.000 0.876 182 N CB -0.161 38.283 38.487 -0.070 0.000 0.979 182 N HN 0.512 nan 8.380 nan 0.000 0.432 183 A N 1.380 124.104 122.820 -0.160 0.000 1.873 183 A HA 0.045 4.365 4.320 0.000 0.000 0.215 183 A C 2.391 179.877 177.584 -0.164 0.000 1.186 183 A CA 1.669 53.634 52.037 -0.121 0.000 0.616 183 A CB -0.657 18.298 19.000 -0.075 0.000 0.823 183 A HN 0.293 nan 8.150 nan 0.000 0.442 184 A N 0.067 122.763 122.820 -0.206 0.000 1.902 184 A HA -0.133 4.187 4.320 0.000 0.000 0.217 184 A C 2.156 179.531 177.584 -0.348 0.000 1.181 184 A CA 2.115 53.999 52.037 -0.254 0.000 0.623 184 A CB -0.496 18.354 19.000 -0.250 0.000 0.818 184 A HN 0.553 nan 8.150 nan 0.000 0.443 185 R N 0.241 120.498 120.500 -0.405 0.000 2.097 185 R HA -0.164 4.176 4.340 0.000 0.000 0.236 185 R C 1.806 177.995 176.300 -0.186 0.000 1.135 185 R CA 2.376 58.285 56.100 -0.318 0.000 0.934 185 R CB -0.625 29.498 30.300 -0.294 0.000 0.846 185 R HN 0.421 nan 8.270 nan 0.000 0.431 186 I N 0.880 121.360 120.570 -0.151 0.000 2.179 186 I HA -0.167 4.003 4.170 0.000 0.000 0.242 186 I C 2.482 178.543 176.117 -0.093 0.000 1.088 186 I CA 1.648 62.893 61.300 -0.092 0.000 1.357 186 I CB -1.697 36.261 38.000 -0.070 0.000 1.051 186 I HN 0.425 nan 8.210 nan 0.000 0.409 187 A N 1.258 124.011 122.820 -0.112 0.000 1.917 187 A HA -0.311 4.009 4.320 0.000 0.000 0.219 187 A C 2.149 179.665 177.584 -0.113 0.000 1.182 187 A CA 2.524 54.501 52.037 -0.100 0.000 0.633 187 A CB -1.195 17.742 19.000 -0.105 0.000 0.819 187 A HN 0.573 nan 8.150 nan 0.000 0.448 188 N N -0.326 118.276 118.700 -0.163 0.000 2.142 188 N HA -0.024 4.716 4.740 0.000 0.000 0.186 188 N C 1.713 177.162 175.510 -0.103 0.000 1.023 188 N CA 1.956 54.900 53.050 -0.176 0.000 0.852 188 N CB -0.605 37.697 38.487 -0.308 0.000 0.998 188 N HN 0.268 nan 8.380 nan 0.000 0.424 189 G N -0.112 108.642 108.800 -0.076 0.000 2.443 189 G HA2 -0.138 3.822 3.960 0.000 0.000 0.219 189 G HA3 -0.138 3.822 3.960 0.000 0.000 0.219 189 G C 1.360 176.243 174.900 -0.029 0.000 1.131 189 G CA 0.488 45.571 45.100 -0.028 0.000 0.775 189 G HN 0.341 nan 8.290 nan 0.000 0.547 190 M N 0.026 119.601 119.600 -0.042 0.000 2.619 190 M HA 0.219 4.699 4.480 0.000 0.000 0.251 190 M C 1.917 178.196 176.300 -0.035 0.000 1.106 190 M CA 0.892 56.173 55.300 -0.032 0.000 1.086 190 M CB 0.467 33.048 32.600 -0.033 0.000 1.465 190 M HN 0.373 nan 8.290 nan 0.000 0.506 191 G N 0.121 108.893 108.800 -0.046 0.000 2.201 191 G HA2 -0.154 3.806 3.960 0.000 0.000 0.212 191 G HA3 -0.154 3.806 3.960 0.000 0.000 0.212 191 G C 0.259 175.126 174.900 -0.055 0.000 0.994 191 G CA -0.149 44.925 45.100 -0.045 0.000 0.644 191 G HN 0.654 nan 8.290 nan 0.000 0.508 192 A N 0.087 122.869 122.820 -0.064 0.000 2.386 192 A HA 0.613 4.933 4.320 0.000 0.000 0.246 192 A C 0.735 178.266 177.584 -0.087 0.000 1.089 192 A CA 1.298 53.296 52.037 -0.066 0.000 0.790 192 A CB 0.257 19.218 19.000 -0.065 0.000 1.042 192 A HN 0.762 nan 8.150 nan 0.000 0.497 193 T N 1.778 116.288 114.554 -0.073 0.000 3.005 193 T HA 0.413 4.763 4.350 0.000 0.000 0.323 193 T C -0.203 174.446 174.700 -0.085 0.000 1.131 193 T CA -0.125 61.919 62.100 -0.092 0.000 0.977 193 T CB -0.257 68.592 68.868 -0.031 0.000 1.055 193 T HN 0.390 nan 8.240 nan 0.000 0.562 194 V N 4.056 123.885 119.914 -0.142 0.000 2.546 194 V HA 0.470 4.590 4.120 0.000 0.000 0.284 194 V C 0.548 176.597 176.094 -0.074 0.000 1.050 194 V CA -0.398 61.832 62.300 -0.116 0.000 0.981 194 V CB 1.562 33.284 31.823 -0.169 0.000 0.990 194 V HN 0.791 nan 8.190 nan 0.000 0.474 195 T N 3.810 118.359 114.554 -0.010 0.000 2.881 195 T HA 0.564 4.914 4.350 0.000 0.000 0.290 195 T C -0.637 174.072 174.700 0.015 0.000 1.000 195 T CA -0.421 61.713 62.100 0.056 0.000 0.978 195 T CB 1.734 70.659 68.868 0.094 0.000 0.997 195 T HN 0.329 nan 8.240 nan 0.000 0.443 196 V N 4.072 124.001 119.914 0.025 0.000 2.513 196 V HA 0.568 4.688 4.120 0.000 0.000 0.299 196 V C -0.832 175.278 176.094 0.026 0.000 1.035 196 V CA -0.862 61.447 62.300 0.015 0.000 0.889 196 V CB 1.498 33.334 31.823 0.021 0.000 0.988 196 V HN 0.631 nan 8.190 nan 0.000 0.440 197 L N 4.581 125.807 121.223 0.005 0.000 2.341 197 L HA 0.725 5.066 4.340 0.000 0.000 0.278 197 L C -0.273 176.579 176.870 -0.031 0.000 1.005 197 L CA 0.277 55.109 54.840 -0.013 0.000 0.818 197 L CB 1.582 43.621 42.059 -0.032 0.000 1.259 197 L HN 0.655 nan 8.230 nan 0.000 0.418 198 D N 1.224 121.593 120.400 -0.051 0.000 2.599 198 D HA 0.360 5.000 4.640 0.000 0.000 0.252 198 D C 0.308 176.515 176.300 -0.156 0.000 1.232 198 D CA -0.370 53.593 54.000 -0.061 0.000 0.819 198 D CB 2.335 43.141 40.800 0.010 0.000 1.401 198 D HN 0.346 nan 8.370 nan 0.000 0.429 199 I N -0.575 119.912 120.570 -0.138 0.000 3.462 199 I HA 0.206 4.376 4.170 0.000 0.000 0.290 199 I C 0.441 176.619 176.117 0.100 0.000 1.236 199 I CA 0.251 61.451 61.300 -0.166 0.000 1.418 199 I CB -1.016 36.911 38.000 -0.122 0.000 1.102 199 I HN 0.238 nan 8.210 nan 0.000 0.441 200 N N 2.373 121.115 118.700 0.070 0.000 2.439 200 N HA 0.274 5.015 4.740 0.000 0.000 0.243 200 N C 0.923 176.501 175.510 0.113 0.000 1.088 200 N CA -0.227 52.878 53.050 0.092 0.000 0.940 200 N CB 0.707 39.229 38.487 0.058 0.000 1.180 200 N HN 0.176 nan 8.380 nan 0.000 0.505 201 I N 1.969 122.623 120.570 0.140 0.000 2.916 201 I HA -0.169 4.001 4.170 0.000 0.000 0.267 201 I C 0.882 177.049 176.117 0.083 0.000 1.263 201 I CA 0.493 61.869 61.300 0.127 0.000 1.471 201 I CB -0.117 37.949 38.000 0.110 0.000 1.089 201 I HN 0.586 nan 8.210 nan 0.000 0.468 202 D N 1.253 121.693 120.400 0.066 0.000 2.213 202 D HA -0.077 4.563 4.640 0.000 0.000 0.205 202 D C 2.076 178.405 176.300 0.050 0.000 0.961 202 D CA 0.895 54.925 54.000 0.049 0.000 0.853 202 D CB 0.019 40.840 40.800 0.036 0.000 0.967 202 D HN 0.317 nan 8.370 nan 0.000 0.496 203 K N 0.471 120.905 120.400 0.057 0.000 2.097 203 K HA 0.024 4.344 4.320 0.000 0.000 0.205 203 K C 2.251 178.901 176.600 0.084 0.000 1.050 203 K CA 0.546 56.869 56.287 0.060 0.000 0.938 203 K CB 0.057 32.594 32.500 0.061 0.000 0.718 203 K HN 0.108 nan 8.250 nan 0.000 0.442 204 L N 0.291 121.569 121.223 0.091 0.000 2.109 204 L HA -0.103 4.237 4.340 0.000 0.000 0.207 204 L C 2.625 179.556 176.870 0.102 0.000 1.086 204 L CA 0.958 55.861 54.840 0.105 0.000 0.760 204 L CB -0.341 41.785 42.059 0.112 0.000 0.910 204 L HN 0.136 nan 8.230 nan 0.000 0.437 205 R N 0.811 121.361 120.500 0.083 0.000 2.083 205 R HA -0.230 4.110 4.340 0.000 0.000 0.237 205 R C 2.471 178.813 176.300 0.069 0.000 1.137 205 R CA 1.930 58.071 56.100 0.069 0.000 0.951 205 R CB -0.182 30.149 30.300 0.051 0.000 0.851 205 R HN 0.561 nan 8.270 nan 0.000 0.434 206 Q N -0.734 119.103 119.800 0.062 0.000 2.230 206 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 206 Q C 1.777 177.837 176.000 0.099 0.000 0.963 206 Q CA 0.917 56.749 55.803 0.049 0.000 0.866 206 Q CB -0.184 28.561 28.738 0.012 0.000 0.931 206 Q HN 0.246 nan 8.270 nan 0.000 0.452 207 L N 1.650 122.971 121.223 0.163 0.000 2.141 207 L HA -0.113 4.227 4.340 0.000 0.000 0.209 207 L C 1.785 178.839 176.870 0.306 0.000 1.094 207 L CA 1.983 57.002 54.840 0.299 0.000 0.763 207 L CB -0.491 41.724 42.059 0.259 0.000 0.908 207 L HN 0.267 nan 8.230 nan 0.000 0.437 208 D N -1.175 119.339 120.400 0.190 0.000 2.097 208 D HA -0.155 4.485 4.640 0.000 0.000 0.197 208 D C 2.209 178.589 176.300 0.133 0.000 0.984 208 D CA 1.249 55.347 54.000 0.163 0.000 0.826 208 D CB 0.110 40.979 40.800 0.114 0.000 0.973 208 D HN 0.304 nan 8.370 nan 0.000 0.460 209 A N 0.696 123.568 122.820 0.087 0.000 1.845 209 A HA -0.220 4.100 4.320 0.000 0.000 0.215 209 A C 2.064 179.639 177.584 -0.015 0.000 1.195 209 A CA 1.766 53.823 52.037 0.032 0.000 0.616 209 A CB -0.821 18.186 19.000 0.011 0.000 0.832 209 A HN 0.316 nan 8.150 nan 0.000 0.443 210 E N -1.366 118.802 120.200 -0.054 0.000 2.171 210 E HA -0.198 4.153 4.350 0.000 0.000 0.197 210 E C 0.242 176.477 176.600 -0.609 0.000 0.997 210 E CA 1.293 57.498 56.400 -0.326 0.000 0.810 210 E CB -0.229 29.242 29.700 -0.381 0.000 0.738 210 E HN 0.741 nan 8.360 nan 0.000 0.467 211 F N -1.055 118.928 119.950 0.055 0.000 2.850 211 F HA 0.274 4.801 4.527 0.000 0.000 0.329 211 F C 0.149 175.966 175.800 0.029 0.000 1.182 211 F CA -0.839 57.183 58.000 0.037 0.000 1.270 211 F CB 0.135 39.152 39.000 0.028 0.000 0.979 211 F HN -0.134 nan 8.300 nan 0.000 0.506 212 C N 2.058 121.428 119.300 0.117 0.000 3.744 212 C HA -0.096 4.364 4.460 0.000 0.000 0.288 212 C C 1.854 176.915 174.990 0.119 0.000 1.423 212 C CA 0.785 59.858 59.018 0.092 0.000 2.060 212 C CB -2.019 25.758 27.740 0.060 0.000 1.337 212 C HN 1.170 nan 8.230 nan 0.000 0.640 213 G N -0.254 108.638 108.800 0.152 0.000 2.168 213 G HA2 -0.396 3.564 3.960 0.000 0.000 0.263 213 G HA3 -0.396 3.564 3.960 0.000 0.000 0.263 213 G C 0.933 175.921 174.900 0.146 0.000 0.977 213 G CA 0.981 46.175 45.100 0.157 0.000 0.659 213 G HN 0.787 nan 8.290 nan 0.000 0.533 214 R N -0.227 120.349 120.500 0.128 0.000 2.090 214 R HA 0.208 4.548 4.340 0.000 0.000 0.228 214 R C 1.127 177.333 176.300 -0.156 0.000 1.110 214 R CA 0.777 56.883 56.100 0.010 0.000 0.973 214 R CB -0.092 30.250 30.300 0.070 0.000 0.869 214 R HN 0.471 nan 8.270 nan 0.000 0.440 215 I N 2.026 122.540 120.570 -0.093 0.000 2.291 215 I HA 0.085 4.255 4.170 0.000 0.000 0.292 215 I C -0.270 175.839 176.117 -0.014 0.000 1.064 215 I CA -0.385 60.784 61.300 -0.218 0.000 1.269 215 I CB 0.977 38.730 38.000 -0.411 0.000 1.418 215 I HN 0.253 nan 8.210 nan 0.000 0.485 216 H N 4.149 123.205 119.070 -0.024 0.000 2.871 216 H HA 0.144 4.700 4.556 0.000 0.000 0.355 216 H C 0.319 175.654 175.328 0.011 0.000 1.092 216 H CA -0.081 55.969 56.048 0.003 0.000 1.420 216 H CB 0.671 30.431 29.762 -0.005 0.000 1.400 216 H HN 0.545 nan 8.280 nan 0.000 0.604 217 T N 1.072 115.724 114.554 0.163 0.000 2.886 217 T HA 0.615 4.965 4.350 0.000 0.000 0.292 217 T C -0.445 174.308 174.700 0.089 0.000 1.012 217 T CA -1.206 60.960 62.100 0.110 0.000 0.982 217 T CB 2.293 71.228 68.868 0.112 0.000 1.018 217 T HN 0.470 nan 8.240 nan 0.000 0.451 218 R N 1.327 121.876 120.500 0.082 0.000 2.574 218 R HA 0.457 4.797 4.340 0.000 0.000 0.288 218 R C -1.526 174.843 176.300 0.116 0.000 1.004 218 R CA -0.954 55.199 56.100 0.089 0.000 0.895 218 R CB 1.218 31.551 30.300 0.055 0.000 1.191 218 R HN 0.821 nan 8.270 nan 0.000 0.444 219 Y N 2.455 122.776 120.300 0.035 0.000 2.717 219 Y HA 0.035 4.585 4.550 0.000 0.000 0.330 219 Y C 0.194 176.118 175.900 0.041 0.000 1.217 219 Y CA 0.909 59.032 58.100 0.037 0.000 1.506 219 Y CB 0.725 39.206 38.460 0.036 0.000 1.268 219 Y HN 0.547 nan 8.280 nan 0.000 0.561 220 S N 4.705 120.103 115.700 -0.503 0.000 2.523 220 S HA 0.450 4.920 4.470 0.000 0.000 0.275 220 S C -0.517 173.806 174.600 -0.462 0.000 1.281 220 S CA -0.090 57.889 58.200 -0.369 0.000 1.050 220 S CB 0.307 63.352 63.200 -0.257 0.000 0.937 220 S HN 0.775 nan 8.310 nan 0.000 0.492 221 S N 3.044 118.647 115.700 -0.162 0.000 2.570 221 S HA 0.651 5.121 4.470 0.000 0.000 0.270 221 S C 0.692 175.305 174.600 0.021 0.000 1.149 221 S CA -0.076 58.100 58.200 -0.040 0.000 0.837 221 S CB 0.944 64.206 63.200 0.104 0.000 1.124 221 S HN 1.006 nan 8.310 nan 0.000 0.465 222 A N 1.590 124.442 122.820 0.053 0.000 2.070 222 A HA 0.046 4.366 4.320 0.000 0.000 0.220 222 A C 1.585 179.232 177.584 0.104 0.000 1.159 222 A CA 1.603 53.677 52.037 0.061 0.000 0.656 222 A CB -0.892 18.146 19.000 0.063 0.000 0.800 222 A HN 0.981 nan 8.150 nan 0.000 0.453 223 Y N 0.062 120.368 120.300 0.010 0.000 2.269 223 Y HA 0.017 4.567 4.550 0.000 0.000 0.294 223 Y C 2.276 178.185 175.900 0.014 0.000 1.120 223 Y CA 1.771 59.881 58.100 0.016 0.000 1.159 223 Y CB -0.082 38.394 38.460 0.027 0.000 1.024 223 Y HN 0.363 nan 8.280 nan 0.000 0.532 224 E N 0.277 120.539 120.200 0.103 0.000 2.072 224 E HA -0.158 4.192 4.350 0.000 0.000 0.191 224 E C 2.107 178.674 176.600 -0.055 0.000 0.985 224 E CA 1.181 57.586 56.400 0.009 0.000 0.801 224 E CB -0.676 29.068 29.700 0.073 0.000 0.750 224 E HN 0.393 nan 8.360 nan 0.000 0.452 225 L N 1.625 122.829 121.223 -0.032 0.000 1.955 225 L HA -0.204 4.136 4.340 0.000 0.000 0.213 225 L C 2.306 179.140 176.870 -0.061 0.000 1.072 225 L CA 2.576 57.392 54.840 -0.041 0.000 0.755 225 L CB -1.418 40.626 42.059 -0.026 0.000 0.888 225 L HN 0.428 nan 8.230 nan 0.000 0.432 226 E N -0.978 119.182 120.200 -0.066 0.000 2.097 226 E HA -0.222 4.128 4.350 0.000 0.000 0.196 226 E C 1.972 178.498 176.600 -0.122 0.000 1.000 226 E CA 1.464 57.816 56.400 -0.079 0.000 0.804 226 E CB -0.270 29.387 29.700 -0.071 0.000 0.740 226 E HN 0.611 nan 8.360 nan 0.000 0.454 227 G N 0.546 109.228 108.800 -0.197 0.000 2.402 227 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 227 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 227 G C 1.669 176.501 174.900 -0.114 0.000 1.162 227 G CA 0.939 45.917 45.100 -0.203 0.000 0.777 227 G HN 0.426 nan 8.290 nan 0.000 0.539 228 A N 0.112 122.879 122.820 -0.088 0.000 1.930 228 A HA 0.101 4.421 4.320 0.000 0.000 0.217 228 A C 2.568 180.124 177.584 -0.048 0.000 1.175 228 A CA 1.775 53.780 52.037 -0.054 0.000 0.627 228 A CB -0.730 18.247 19.000 -0.039 0.000 0.815 228 A HN 0.657 nan 8.150 nan 0.000 0.443 229 V N -0.098 119.784 119.914 -0.054 0.000 2.667 229 V HA -0.187 3.933 4.120 0.000 0.000 0.252 229 V C 2.128 178.193 176.094 -0.049 0.000 1.065 229 V CA 2.465 64.733 62.300 -0.053 0.000 1.083 229 V CB -0.600 31.186 31.823 -0.061 0.000 0.692 229 V HN 0.599 nan 8.190 nan 0.000 0.468 230 K N -0.156 120.214 120.400 -0.049 0.000 2.032 230 K HA -0.226 4.095 4.320 0.000 0.000 0.209 230 K C 2.410 178.992 176.600 -0.029 0.000 1.048 230 K CA 2.044 58.309 56.287 -0.037 0.000 0.927 230 K CB -0.257 32.216 32.500 -0.044 0.000 0.712 230 K HN 0.304 nan 8.250 nan 0.000 0.441 231 R N 1.116 121.597 120.500 -0.032 0.000 2.073 231 R HA 0.063 4.403 4.340 0.000 0.000 0.229 231 R C 0.171 176.460 176.300 -0.020 0.000 1.120 231 R CA 0.929 57.015 56.100 -0.023 0.000 0.967 231 R CB -0.514 29.772 30.300 -0.022 0.000 0.862 231 R HN 0.198 nan 8.270 nan 0.000 0.436 232 A N 0.943 123.748 122.820 -0.025 0.000 2.632 232 A HA -0.123 4.198 4.320 0.000 0.000 0.229 232 A C 0.171 177.742 177.584 -0.022 0.000 1.047 232 A CA 0.913 52.935 52.037 -0.025 0.000 0.754 232 A CB 0.033 19.013 19.000 -0.033 0.000 0.969 232 A HN 0.488 nan 8.150 nan 0.000 0.509 233 D N -0.609 119.779 120.400 -0.020 0.000 2.388 233 D HA 0.261 4.901 4.640 0.000 0.000 0.208 233 D C -0.134 176.155 176.300 -0.018 0.000 1.035 233 D CA 0.716 54.706 54.000 -0.017 0.000 0.875 233 D CB 0.423 41.213 40.800 -0.017 0.000 0.984 233 D HN 0.404 nan 8.370 nan 0.000 0.508 234 L N 0.337 121.545 121.223 -0.025 0.000 2.549 234 L HA 0.385 4.725 4.340 0.000 0.000 0.259 234 L C -1.947 174.901 176.870 -0.037 0.000 0.934 234 L CA -0.610 54.213 54.840 -0.028 0.000 0.865 234 L CB 2.275 44.318 42.059 -0.026 0.000 1.352 234 L HN -0.310 nan 8.230 nan 0.000 0.410 235 V N 5.062 124.950 119.914 -0.043 0.000 2.709 235 V HA 0.598 4.718 4.120 0.000 0.000 0.308 235 V C -0.437 175.625 176.094 -0.052 0.000 1.062 235 V CA -0.472 61.800 62.300 -0.047 0.000 0.901 235 V CB 1.943 33.735 31.823 -0.052 0.000 1.003 235 V HN 0.641 nan 8.190 nan 0.000 0.425 236 I N 2.861 123.402 120.570 -0.048 0.000 2.410 236 I HA 0.507 4.677 4.170 0.000 0.000 0.286 236 I C 0.752 176.844 176.117 -0.042 0.000 1.009 236 I CA -0.449 60.820 61.300 -0.050 0.000 1.111 236 I CB 1.937 39.910 38.000 -0.045 0.000 1.262 236 I HN 0.791 nan 8.210 nan 0.000 0.443 237 G N 4.334 113.106 108.800 -0.047 0.000 2.519 237 G HA2 0.414 4.374 3.960 0.000 0.000 0.306 237 G HA3 0.414 4.374 3.960 0.000 0.000 0.306 237 G C 0.580 175.465 174.900 -0.025 0.000 0.965 237 G CA -0.214 44.869 45.100 -0.028 0.000 1.291 237 G HN 0.830 nan 8.290 nan 0.000 0.450 238 A N 2.994 125.805 122.820 -0.014 0.000 2.387 238 A HA 0.404 4.724 4.320 0.000 0.000 0.234 238 A C 0.798 178.386 177.584 0.007 0.000 1.253 238 A CA -0.074 51.961 52.037 -0.004 0.000 0.894 238 A CB 0.438 19.440 19.000 0.004 0.000 0.963 238 A HN 0.484 nan 8.150 nan 0.000 0.508 239 V N 1.764 121.680 119.914 0.003 0.000 2.387 239 V HA 0.254 4.374 4.120 0.000 0.000 0.260 239 V C -0.236 175.864 176.094 0.009 0.000 1.054 239 V CA 0.493 62.798 62.300 0.007 0.000 0.967 239 V CB 0.206 32.031 31.823 0.003 0.000 1.036 239 V HN 0.430 nan 8.190 nan 0.000 0.481 240 L N 5.710 126.942 121.223 0.014 0.000 2.342 240 L HA 0.623 4.963 4.340 0.000 0.000 0.271 240 L C 0.273 177.153 176.870 0.017 0.000 1.008 240 L CA -0.926 53.923 54.840 0.015 0.000 0.818 240 L CB 2.126 44.196 42.059 0.018 0.000 1.296 240 L HN 0.536 nan 8.230 nan 0.000 0.427 256 A N 0.892 123.807 122.820 0.158 0.000 2.597 256 A HA 0.767 5.087 4.320 0.000 0.000 0.302 256 A C -1.717 176.048 177.584 0.301 0.000 0.942 256 A CA -0.460 51.669 52.037 0.153 0.000 0.665 256 A CB 1.017 20.062 19.000 0.075 0.000 1.293 256 A HN 0.691 nan 8.150 nan 0.000 0.415 257 H N 0.710 119.786 119.070 0.010 0.000 2.985 257 H HA 0.809 5.365 4.556 0.000 0.000 0.360 257 H C 0.449 175.784 175.328 0.013 0.000 1.221 257 H CA -0.213 55.845 56.048 0.018 0.000 1.121 257 H CB 1.318 31.091 29.762 0.019 0.000 1.854 257 H HN 0.924 nan 8.280 nan 0.000 0.551 258 M N -0.401 119.177 119.600 -0.038 0.000 2.634 258 M HA 0.431 4.912 4.480 0.000 0.000 0.251 258 M C -0.108 176.212 176.300 0.033 0.000 1.092 258 M CA -0.988 54.300 55.300 -0.021 0.000 1.015 258 M CB 0.256 32.812 32.600 -0.074 0.000 1.427 258 M HN 0.572 nan 8.290 nan 0.000 0.580 259 K N 1.148 121.557 120.400 0.015 0.000 2.230 259 K HA 0.413 4.734 4.320 0.000 0.000 0.253 259 K C -2.500 174.123 176.600 0.039 0.000 1.008 259 K CA -1.206 55.096 56.287 0.025 0.000 0.910 259 K CB -0.632 31.873 32.500 0.010 0.000 0.994 259 K HN 0.411 nan 8.250 nan 0.000 0.495 260 P HA 0.067 nan 4.420 nan 0.000 0.282 260 P C 0.384 177.702 177.300 0.030 0.000 1.262 260 P CA 0.473 63.597 63.100 0.040 0.000 0.773 260 P CB 1.016 32.734 31.700 0.031 0.000 0.879 261 G N 2.411 111.233 108.800 0.038 0.000 2.258 261 G HA2 -0.186 3.775 3.960 0.000 0.000 0.233 261 G HA3 -0.186 3.775 3.960 0.000 0.000 0.233 261 G C 0.358 175.274 174.900 0.026 0.000 1.006 261 G CA 0.037 45.153 45.100 0.027 0.000 0.620 261 G HN 0.867 nan 8.290 nan 0.000 0.511 262 A N 0.454 123.289 122.820 0.025 0.000 2.440 262 A HA 0.658 4.978 4.320 0.000 0.000 0.251 262 A C 0.551 178.149 177.584 0.023 0.000 1.089 262 A CA 0.513 52.558 52.037 0.013 0.000 0.779 262 A CB 0.815 19.814 19.000 -0.002 0.000 1.022 262 A HN 1.213 nan 8.150 nan 0.000 0.492 263 V N 2.903 122.825 119.914 0.013 0.000 2.539 263 V HA 0.469 4.589 4.120 0.000 0.000 0.292 263 V C -0.223 175.862 176.094 -0.014 0.000 1.045 263 V CA -0.572 61.739 62.300 0.019 0.000 0.945 263 V CB 1.227 33.063 31.823 0.021 0.000 0.993 263 V HN 0.789 nan 8.190 nan 0.000 0.464 264 L N 5.598 126.807 121.223 -0.022 0.000 2.356 264 L HA 0.735 5.075 4.340 0.000 0.000 0.277 264 L C -0.707 176.028 176.870 -0.225 0.000 0.996 264 L CA -0.106 54.680 54.840 -0.090 0.000 0.822 264 L CB 1.865 43.917 42.059 -0.011 0.000 1.256 264 L HN 0.446 nan 8.230 nan 0.000 0.413 265 V N 4.555 124.356 119.914 -0.187 0.000 2.376 265 V HA 0.507 4.627 4.120 0.000 0.000 0.287 265 V C -0.463 175.484 176.094 -0.245 0.000 1.015 265 V CA -0.753 61.426 62.300 -0.202 0.000 0.834 265 V CB 1.330 33.155 31.823 0.003 0.000 1.001 265 V HN 0.694 nan 8.190 nan 0.000 0.428 266 D N 3.952 124.121 120.400 -0.386 0.000 2.277 266 D HA 0.770 5.410 4.640 0.000 0.000 0.250 266 D C -0.416 175.777 176.300 -0.177 0.000 1.032 266 D CA -0.056 53.815 54.000 -0.216 0.000 0.947 266 D CB 2.602 43.321 40.800 -0.135 0.000 1.159 266 D HN 0.375 nan 8.370 nan 0.000 0.460 294 L N 3.092 124.410 121.223 0.159 0.000 2.342 294 L HA 0.411 4.751 4.340 0.000 0.000 0.285 294 L C -0.110 176.892 176.870 0.220 0.000 1.095 294 L CA -0.169 54.783 54.840 0.187 0.000 0.843 294 L CB -0.548 41.611 42.059 0.168 0.000 1.201 294 L HN 0.801 nan 8.230 nan 0.000 0.445 295 F N 6.004 126.030 119.950 0.126 0.000 2.375 295 F HA 0.274 4.801 4.527 0.000 0.000 0.362 295 F C -0.220 175.650 175.800 0.117 0.000 1.129 295 F CA -0.702 57.363 58.000 0.108 0.000 1.154 295 F CB 0.407 39.469 39.000 0.104 0.000 1.205 295 F HN 0.398 nan 8.300 nan 0.000 0.513 296 Y N 6.116 126.139 120.300 -0.461 0.000 2.352 296 Y HA 0.620 5.170 4.550 0.000 0.000 0.326 296 Y C -0.816 174.774 175.900 -0.516 0.000 1.166 296 Y CA -1.172 56.697 58.100 -0.385 0.000 1.182 296 Y CB 0.950 39.175 38.460 -0.391 0.000 1.216 296 Y HN 0.736 nan 8.280 nan 0.000 0.474 302 P HA 0.140 nan 4.420 nan 0.000 0.239 302 P C 0.731 178.065 177.300 0.057 0.000 1.184 302 P CA 1.530 64.650 63.100 0.034 0.000 0.760 302 P CB -0.070 31.649 31.700 0.033 0.000 0.884 303 A N -0.763 122.085 122.820 0.046 0.000 2.119 303 A HA -0.083 4.237 4.320 0.000 0.000 0.217 303 A C 2.181 179.860 177.584 0.158 0.000 1.153 303 A CA 1.308 53.394 52.037 0.082 0.000 0.692 303 A CB -1.086 17.919 19.000 0.009 0.000 0.799 303 A HN 0.116 nan 8.150 nan 0.000 0.458 304 S N -0.533 115.234 115.700 0.113 0.000 2.399 304 S HA -0.063 4.407 4.470 0.000 0.000 0.231 304 S C 1.005 175.660 174.600 0.092 0.000 1.022 304 S CA 1.379 59.645 58.200 0.111 0.000 0.983 304 S CB -0.366 62.878 63.200 0.073 0.000 0.803 304 S HN 1.016 nan 8.310 nan 0.000 0.480 305 V N -1.037 118.928 119.914 0.086 0.000 2.361 305 V HA 0.364 4.485 4.120 0.000 0.000 0.252 305 V C -2.000 174.151 176.094 0.094 0.000 0.986 305 V CA -1.850 60.491 62.300 0.068 0.000 1.033 305 V CB 0.881 32.731 31.823 0.045 0.000 1.282 305 V HN -0.002 nan 8.190 nan 0.000 0.514 306 P HA -0.248 nan 4.420 nan 0.000 0.215 306 P C 1.597 178.984 177.300 0.144 0.000 1.163 306 P CA 1.854 65.042 63.100 0.147 0.000 0.894 306 P CB 0.464 32.280 31.700 0.194 0.000 0.791 307 K N -0.086 120.392 120.400 0.130 0.000 2.015 307 K HA -0.150 4.170 4.320 0.000 0.000 0.216 307 K C 2.169 178.922 176.600 0.256 0.000 1.052 307 K CA 2.575 58.972 56.287 0.184 0.000 0.937 307 K CB -1.468 31.081 32.500 0.082 0.000 0.719 307 K HN 0.082 nan 8.250 nan 0.000 0.446 308 T N 0.135 114.771 114.554 0.138 0.000 2.588 308 T HA -0.177 4.174 4.350 0.000 0.000 0.261 308 T C 1.961 176.761 174.700 0.166 0.000 1.069 308 T CA 2.346 64.518 62.100 0.121 0.000 1.172 308 T CB -0.802 68.106 68.868 0.066 0.000 0.863 308 T HN 0.555 nan 8.240 nan 0.000 0.408 309 S N 1.254 117.031 115.700 0.128 0.000 2.387 309 S HA -0.192 4.279 4.470 0.000 0.000 0.230 309 S C 2.158 176.826 174.600 0.113 0.000 1.035 309 S CA 1.850 60.118 58.200 0.114 0.000 1.014 309 S CB -1.347 61.911 63.200 0.096 0.000 0.836 309 S HN 0.461 nan 8.310 nan 0.000 0.466 310 T N 1.233 115.855 114.554 0.113 0.000 2.652 310 T HA -0.098 4.252 4.350 0.000 0.000 0.267 310 T C 1.485 176.163 174.700 -0.036 0.000 1.039 310 T CA 1.943 64.056 62.100 0.022 0.000 1.153 310 T CB -0.661 68.182 68.868 -0.042 0.000 0.863 310 T HN 0.557 nan 8.240 nan 0.000 0.428 311 Y N 1.356 121.671 120.300 0.025 0.000 2.145 311 Y HA -0.051 4.500 4.550 0.000 0.000 0.286 311 Y C 2.731 178.641 175.900 0.016 0.000 1.145 311 Y CA 0.879 58.989 58.100 0.017 0.000 1.148 311 Y CB -0.809 37.656 38.460 0.010 0.000 0.981 311 Y HN 0.199 nan 8.280 nan 0.000 0.507 312 A N -0.181 122.748 122.820 0.181 0.000 1.892 312 A HA -0.246 4.074 4.320 0.000 0.000 0.218 312 A C 2.197 179.816 177.584 0.059 0.000 1.188 312 A CA 2.154 54.257 52.037 0.109 0.000 0.631 312 A CB -1.113 17.946 19.000 0.098 0.000 0.822 312 A HN 0.447 nan 8.150 nan 0.000 0.447 313 L N -0.049 121.193 121.223 0.032 0.000 2.068 313 L HA -0.054 4.286 4.340 0.000 0.000 0.204 313 L C 2.769 179.579 176.870 -0.101 0.000 1.076 313 L CA 2.751 57.566 54.840 -0.041 0.000 0.753 313 L CB -0.870 41.170 42.059 -0.033 0.000 0.910 313 L HN 0.563 nan 8.230 nan 0.000 0.439 314 T N -3.204 111.302 114.554 -0.081 0.000 2.929 314 T HA -0.140 4.211 4.350 0.000 0.000 0.271 314 T C 1.741 176.419 174.700 -0.036 0.000 1.085 314 T CA 1.409 63.457 62.100 -0.087 0.000 1.125 314 T CB -0.640 68.165 68.868 -0.105 0.000 0.874 314 T HN 0.312 nan 8.240 nan 0.000 0.494 315 N N 1.812 120.513 118.700 0.001 0.000 2.270 315 N HA 0.196 4.936 4.740 0.000 0.000 0.181 315 N C 2.059 177.585 175.510 0.027 0.000 1.016 315 N CA 1.246 54.316 53.050 0.033 0.000 0.870 315 N CB -0.523 38.003 38.487 0.065 0.000 0.979 315 N HN 0.652 nan 8.380 nan 0.000 0.431 316 A N -0.446 122.379 122.820 0.009 0.000 2.021 316 A HA 0.046 4.366 4.320 0.000 0.000 0.216 316 A C 2.245 179.873 177.584 0.074 0.000 1.163 316 A CA 1.152 53.208 52.037 0.033 0.000 0.676 316 A CB -0.498 18.501 19.000 -0.002 0.000 0.818 316 A HN 0.182 nan 8.150 nan 0.000 0.453 317 T N -0.342 114.196 114.554 -0.028 0.000 2.896 317 T HA -0.030 4.320 4.350 0.000 0.000 0.263 317 T C 1.949 176.744 174.700 0.159 0.000 1.050 317 T CA 1.052 63.149 62.100 -0.005 0.000 1.140 317 T CB -0.265 68.436 68.868 -0.278 0.000 0.877 317 T HN 0.348 nan 8.240 nan 0.000 0.457 318 M N 1.180 120.824 119.600 0.073 0.000 2.204 318 M HA -0.152 4.328 4.480 0.000 0.000 0.255 318 M C -0.643 175.686 176.300 0.048 0.000 1.073 318 M CA 2.260 57.596 55.300 0.061 0.000 1.084 318 M CB -1.563 31.056 32.600 0.032 0.000 1.289 318 M HN 0.164 nan 8.290 nan 0.000 0.419 319 P HA -0.179 nan 4.420 nan 0.000 0.218 319 P C 0.976 178.163 177.300 -0.189 0.000 1.148 319 P CA 1.819 64.833 63.100 -0.144 0.000 0.822 319 P CB -0.350 31.189 31.700 -0.269 0.000 0.784 320 Y N -0.358 119.976 120.300 0.057 0.000 2.243 320 Y HA -0.078 4.472 4.550 0.000 0.000 0.293 320 Y C 2.707 178.610 175.900 0.005 0.000 1.124 320 Y CA 0.491 58.617 58.100 0.044 0.000 1.159 320 Y CB -1.414 37.129 38.460 0.138 0.000 1.008 320 Y HN -0.303 nan 8.280 nan 0.000 0.527 321 V N 0.717 120.795 119.914 0.274 0.000 2.380 321 V HA -0.326 3.794 4.120 0.000 0.000 0.251 321 V C 2.168 178.270 176.094 0.013 0.000 1.063 321 V CA 1.749 64.150 62.300 0.168 0.000 1.055 321 V CB -0.785 31.149 31.823 0.184 0.000 0.657 321 V HN 0.406 nan 8.190 nan 0.000 0.455 322 L N -0.506 120.716 121.223 -0.001 0.000 1.988 322 L HA -0.174 4.166 4.340 0.000 0.000 0.207 322 L C 2.506 179.303 176.870 -0.122 0.000 1.071 322 L CA 1.839 56.646 54.840 -0.056 0.000 0.744 322 L CB -0.898 41.138 42.059 -0.038 0.000 0.893 322 L HN 0.301 nan 8.230 nan 0.000 0.433 323 E N 0.278 120.417 120.200 -0.101 0.000 2.219 323 E HA -0.211 4.140 4.350 0.000 0.000 0.198 323 E C 2.242 178.760 176.600 -0.137 0.000 0.998 323 E CA 0.984 57.316 56.400 -0.113 0.000 0.818 323 E CB -0.088 29.595 29.700 -0.029 0.000 0.741 323 E HN 0.454 nan 8.360 nan 0.000 0.477 324 L N 0.071 121.222 121.223 -0.119 0.000 2.022 324 L HA -0.042 4.298 4.340 0.000 0.000 0.204 324 L C 2.587 179.362 176.870 -0.157 0.000 1.076 324 L CA 0.816 55.582 54.840 -0.123 0.000 0.749 324 L CB -0.522 41.445 42.059 -0.154 0.000 0.903 324 L HN 0.104 nan 8.230 nan 0.000 0.439 325 A N -0.015 122.678 122.820 -0.210 0.000 2.032 325 A HA -0.248 4.072 4.320 0.000 0.000 0.221 325 A C 1.751 179.148 177.584 -0.311 0.000 1.165 325 A CA 2.223 54.029 52.037 -0.384 0.000 0.645 325 A CB -0.564 18.087 19.000 -0.583 0.000 0.807 325 A HN 0.426 nan 8.150 nan 0.000 0.453 326 D N -1.064 119.191 120.400 -0.242 0.000 2.154 326 D HA -0.032 4.608 4.640 0.000 0.000 0.211 326 D C 1.333 177.471 176.300 -0.270 0.000 0.977 326 D CA 1.346 55.180 54.000 -0.276 0.000 0.869 326 D CB -0.430 39.925 40.800 -0.741 0.000 1.022 326 D HN 0.630 nan 8.370 nan 0.000 0.461 327 H N -0.297 118.768 119.070 -0.009 0.000 2.549 327 H HA 0.480 5.036 4.556 0.000 0.000 0.279 327 H C 1.074 176.345 175.328 -0.094 0.000 1.018 327 H CA 0.420 56.439 56.048 -0.047 0.000 1.175 327 H CB 0.203 29.927 29.762 -0.064 0.000 1.485 327 H HN 0.157 nan 8.280 nan 0.000 0.543 328 G N 1.599 110.377 108.800 -0.036 0.000 2.755 328 G HA2 -0.249 3.711 3.960 0.000 0.000 0.686 328 G HA3 -0.249 3.711 3.960 0.000 0.000 0.686 328 G C 0.886 175.708 174.900 -0.130 0.000 1.427 328 G CA -0.193 44.870 45.100 -0.062 0.000 0.873 328 G HN 0.478 nan 8.290 nan 0.000 0.580 329 W N 2.186 123.419 121.300 -0.110 0.000 2.364 329 W HA -0.175 4.485 4.660 0.000 0.000 0.281 329 W C 1.959 178.409 176.519 -0.116 0.000 1.219 329 W CA 1.559 58.819 57.345 -0.142 0.000 1.220 329 W CB -0.780 28.572 29.460 -0.180 0.000 1.127 329 W HN 0.941 nan 8.180 nan 0.000 0.556 330 R N 1.566 121.181 120.500 -1.476 0.000 2.061 330 R HA 0.030 4.370 4.340 0.000 0.000 0.230 330 R C 2.407 178.354 176.300 -0.589 0.000 1.140 330 R CA 1.805 57.065 56.100 -1.401 0.000 0.940 330 R CB -1.390 28.171 30.300 -1.232 0.000 0.839 330 R HN 0.056 nan 8.270 nan 0.000 0.429 331 A N 1.097 123.694 122.820 -0.372 0.000 2.072 331 A HA 0.272 4.593 4.320 0.000 0.000 0.216 331 A C 2.331 179.854 177.584 -0.102 0.000 1.156 331 A CA 0.838 52.762 52.037 -0.188 0.000 0.701 331 A CB -0.256 18.680 19.000 -0.107 0.000 0.816 331 A HN 0.522 nan 8.150 nan 0.000 0.458 332 A N -1.407 121.358 122.820 -0.091 0.000 2.066 332 A HA -0.049 4.271 4.320 0.000 0.000 0.218 332 A C 1.969 179.545 177.584 -0.013 0.000 1.157 332 A CA 1.536 53.564 52.037 -0.015 0.000 0.670 332 A CB -0.774 18.213 19.000 -0.022 0.000 0.804 332 A HN 0.559 nan 8.150 nan 0.000 0.453 333 C N -2.086 117.182 119.300 -0.052 0.000 2.674 333 C HA 0.240 4.700 4.460 0.000 0.000 0.276 333 C C 2.480 177.459 174.990 -0.019 0.000 1.300 333 C CA 0.506 59.519 59.018 -0.009 0.000 1.732 333 C CB -0.822 26.935 27.740 0.029 0.000 2.076 333 C HN 0.710 nan 8.230 nan 0.000 0.548 334 R N 0.880 121.344 120.500 -0.060 0.000 2.210 334 R HA 0.033 4.373 4.340 0.000 0.000 0.203 334 R C 1.647 177.925 176.300 -0.036 0.000 1.010 334 R CA 0.875 56.946 56.100 -0.049 0.000 1.008 334 R CB 0.037 30.290 30.300 -0.078 0.000 0.923 334 R HN 0.348 nan 8.270 nan 0.000 0.469 335 S N 0.234 115.911 115.700 -0.038 0.000 2.558 335 S HA 0.069 4.539 4.470 0.000 0.000 0.217 335 S C 0.094 174.694 174.600 -0.001 0.000 0.975 335 S CA -0.006 58.176 58.200 -0.030 0.000 0.912 335 S CB 0.224 63.398 63.200 -0.044 0.000 0.776 335 S HN 0.230 nan 8.310 nan 0.000 0.526 336 N N 0.680 119.391 118.700 0.020 0.000 2.701 336 N HA 0.276 5.016 4.740 0.000 0.000 0.258 336 N C -2.974 172.577 175.510 0.068 0.000 1.262 336 N CA -1.577 51.506 53.050 0.054 0.000 0.780 336 N CB 1.418 39.957 38.487 0.086 0.000 1.380 336 N HN -0.195 nan 8.380 nan 0.000 0.548 337 P HA 0.005 nan 4.420 nan 0.000 0.228 337 P C 0.848 178.190 177.300 0.070 0.000 1.151 337 P CA 0.778 63.910 63.100 0.054 0.000 0.770 337 P CB 0.430 32.155 31.700 0.042 0.000 0.786 338 A N -0.637 122.244 122.820 0.101 0.000 1.898 338 A HA -0.086 4.234 4.320 0.000 0.000 0.214 338 A C 1.994 179.631 177.584 0.087 0.000 1.183 338 A CA 1.059 53.165 52.037 0.116 0.000 0.622 338 A CB -1.369 17.744 19.000 0.188 0.000 0.824 338 A HN 0.201 nan 8.150 nan 0.000 0.444 339 L N -0.605 120.700 121.223 0.136 0.000 2.179 339 L HA 0.181 4.521 4.340 0.000 0.000 0.208 339 L C 2.491 179.379 176.870 0.030 0.000 1.096 339 L CA 1.782 56.649 54.840 0.045 0.000 0.779 339 L CB -0.510 41.655 42.059 0.177 0.000 0.922 339 L HN 0.286 nan 8.230 nan 0.000 0.443 340 A N -0.263 122.591 122.820 0.056 0.000 1.898 340 A HA -0.207 4.113 4.320 0.000 0.000 0.216 340 A C 2.209 179.829 177.584 0.060 0.000 1.181 340 A CA 1.681 53.753 52.037 0.058 0.000 0.620 340 A CB -0.532 18.501 19.000 0.054 0.000 0.819 340 A HN 0.478 nan 8.150 nan 0.000 0.442 341 K N -0.477 119.955 120.400 0.054 0.000 2.589 341 K HA -0.077 4.243 4.320 0.000 0.000 0.195 341 K C 1.501 178.131 176.600 0.050 0.000 1.040 341 K CA 0.631 56.950 56.287 0.053 0.000 0.950 341 K CB -0.226 32.302 32.500 0.046 0.000 0.781 341 K HN 0.503 nan 8.250 nan 0.000 0.486 342 G N 0.317 109.146 108.800 0.048 0.000 2.833 342 G HA2 0.061 4.021 3.960 0.000 0.000 0.210 342 G HA3 0.061 4.021 3.960 0.000 0.000 0.210 342 G C 0.358 175.295 174.900 0.063 0.000 1.139 342 G CA -0.440 44.694 45.100 0.058 0.000 0.771 342 G HN 0.069 nan 8.290 nan 0.000 0.535 343 L N 1.553 122.811 121.223 0.059 0.000 2.653 343 L HA -0.025 4.315 4.340 0.000 0.000 0.288 343 L C 1.376 178.272 176.870 0.043 0.000 1.243 343 L CA -0.010 54.859 54.840 0.049 0.000 0.906 343 L CB 1.081 43.187 42.059 0.078 0.000 1.154 343 L HN 0.107 nan 8.230 nan 0.000 0.498 344 S N -0.462 115.246 115.700 0.014 0.000 2.731 344 S HA 0.129 4.600 4.470 0.000 0.000 0.244 344 S C 0.218 174.817 174.600 -0.001 0.000 1.084 344 S CA 0.449 58.659 58.200 0.016 0.000 0.877 344 S CB 0.833 64.039 63.200 0.010 0.000 0.798 344 S HN 0.876 nan 8.310 nan 0.000 0.496 345 T N -0.622 113.906 114.554 -0.042 0.000 2.853 345 T HA 0.545 4.895 4.350 0.000 0.000 0.311 345 T C -1.489 173.161 174.700 -0.083 0.000 1.307 345 T CA -0.602 61.466 62.100 -0.053 0.000 1.019 345 T CB 2.062 70.891 68.868 -0.064 0.000 1.264 345 T HN 0.252 nan 8.240 nan 0.000 0.497 346 H N 0.821 119.760 119.070 -0.219 0.000 3.278 346 H HA 0.225 4.781 4.556 0.000 0.000 0.326 346 H C -0.966 174.225 175.328 -0.228 0.000 1.113 346 H CA -0.452 55.406 56.048 -0.317 0.000 1.553 346 H CB 0.769 30.315 29.762 -0.361 0.000 1.997 346 H HN 1.044 nan 8.280 nan 0.000 0.456 347 E N 3.328 123.230 120.200 -0.497 0.000 2.222 347 E HA -0.244 4.106 4.350 0.000 0.000 0.189 347 E C 1.011 177.497 176.600 -0.191 0.000 1.415 347 E CA 0.855 57.006 56.400 -0.415 0.000 0.689 347 E CB -1.328 28.059 29.700 -0.522 0.000 1.107 347 E HN 1.117 nan 8.360 nan 0.000 0.350 348 G N -0.923 107.804 108.800 -0.121 0.000 2.184 348 G HA2 -0.330 3.631 3.960 0.000 0.000 0.264 348 G HA3 -0.330 3.631 3.960 0.000 0.000 0.264 348 G C 0.376 175.231 174.900 -0.075 0.000 0.975 348 G CA 0.347 45.404 45.100 -0.073 0.000 0.642 348 G HN 1.096 nan 8.290 nan 0.000 0.536 349 A N 0.520 123.280 122.820 -0.099 0.000 2.327 349 A HA 0.724 5.044 4.320 0.000 0.000 0.283 349 A C 0.133 177.691 177.584 -0.043 0.000 1.127 349 A CA -0.406 51.588 52.037 -0.071 0.000 0.810 349 A CB 1.013 19.971 19.000 -0.069 0.000 1.066 349 A HN 1.005 nan 8.150 nan 0.000 0.492 350 L N 4.348 125.552 121.223 -0.031 0.000 2.277 350 L HA 0.392 4.732 4.340 0.000 0.000 0.284 350 L C -0.385 176.496 176.870 0.018 0.000 1.028 350 L CA -0.121 54.727 54.840 0.013 0.000 0.835 350 L CB 0.573 42.663 42.059 0.051 0.000 1.215 350 L HN 0.771 nan 8.230 nan 0.000 0.425 351 L N 3.643 124.892 121.223 0.044 0.000 2.912 351 L HA 0.272 4.612 4.340 0.000 0.000 0.240 351 L C 0.471 177.459 176.870 0.197 0.000 1.262 351 L CA 0.045 54.926 54.840 0.068 0.000 1.058 351 L CB 0.032 42.122 42.059 0.051 0.000 1.383 351 L HN 0.626 nan 8.230 nan 0.000 0.512 352 S N -0.287 115.583 115.700 0.282 0.000 2.721 352 S HA 0.155 4.625 4.470 0.000 0.000 0.264 352 S C 0.693 175.423 174.600 0.217 0.000 1.161 352 S CA -0.624 57.719 58.200 0.239 0.000 1.113 352 S CB 1.486 64.753 63.200 0.112 0.000 1.079 352 S HN 0.408 nan 8.310 nan 0.000 0.479 353 E N 3.727 123.927 120.200 0.001 0.000 2.051 353 E HA -0.195 4.155 4.350 0.000 0.000 0.192 353 E C 1.989 178.445 176.600 -0.240 0.000 0.991 353 E CA 1.063 57.126 56.400 -0.562 0.000 0.799 353 E CB -0.082 28.831 29.700 -1.312 0.000 0.748 353 E HN 0.776 nan 8.360 nan 0.000 0.449 354 R N 0.207 120.616 120.500 -0.150 0.000 2.117 354 R HA -0.176 4.164 4.340 0.000 0.000 0.243 354 R C 2.154 178.426 176.300 -0.047 0.000 1.143 354 R CA 1.740 57.787 56.100 -0.089 0.000 0.968 354 R CB -0.151 30.115 30.300 -0.056 0.000 0.863 354 R HN 0.123 nan 8.270 nan 0.000 0.444 355 V N 0.715 120.619 119.914 -0.016 0.000 2.283 355 V HA -0.119 4.001 4.120 0.000 0.000 0.243 355 V C 2.422 178.526 176.094 0.016 0.000 1.039 355 V CA 1.752 64.057 62.300 0.008 0.000 1.016 355 V CB -0.749 31.091 31.823 0.029 0.000 0.650 355 V HN 0.538 nan 8.190 nan 0.000 0.449 356 A N -0.452 122.392 122.820 0.039 0.000 2.186 356 A HA -0.179 4.142 4.320 0.000 0.000 0.219 356 A C 2.274 179.868 177.584 0.016 0.000 1.159 356 A CA 2.228 54.300 52.037 0.060 0.000 0.680 356 A CB -0.657 18.438 19.000 0.158 0.000 0.787 356 A HN 0.544 nan 8.150 nan 0.000 0.467 357 T N -0.267 114.272 114.554 -0.024 0.000 2.925 357 T HA -0.036 4.315 4.350 0.000 0.000 0.245 357 T C 1.325 176.015 174.700 -0.017 0.000 1.025 357 T CA 1.010 63.089 62.100 -0.036 0.000 1.149 357 T CB -0.313 68.512 68.868 -0.072 0.000 0.866 357 T HN 0.442 nan 8.240 nan 0.000 0.437 358 D N 1.349 121.740 120.400 -0.015 0.000 2.265 358 D HA -0.016 4.624 4.640 0.000 0.000 0.208 358 D C 1.514 177.816 176.300 0.002 0.000 0.977 358 D CA 0.867 54.864 54.000 -0.006 0.000 0.871 358 D CB -0.050 40.749 40.800 -0.003 0.000 0.925 358 D HN 0.364 nan 8.370 nan 0.000 0.485 359 L N -1.796 119.431 121.223 0.007 0.000 2.878 359 L HA 0.298 4.638 4.340 0.000 0.000 0.253 359 L C 0.734 177.612 176.870 0.013 0.000 1.135 359 L CA 0.049 54.896 54.840 0.011 0.000 0.943 359 L CB 0.577 42.645 42.059 0.016 0.000 1.307 359 L HN -0.028 nan 8.230 nan 0.000 0.545 360 G N 1.947 110.755 108.800 0.013 0.000 2.587 360 G HA2 -0.138 3.822 3.960 0.000 0.000 0.274 360 G HA3 -0.138 3.822 3.960 0.000 0.000 0.274 360 G C -0.710 174.206 174.900 0.026 0.000 1.046 360 G CA -0.029 45.081 45.100 0.017 0.000 1.308 360 G HN 0.045 nan 8.290 nan 0.000 0.529 361 V N 2.916 122.854 119.914 0.040 0.000 3.012 361 V HA 0.555 4.675 4.120 0.000 0.000 0.307 361 V C -2.101 174.040 176.094 0.077 0.000 1.166 361 V CA -1.646 60.682 62.300 0.047 0.000 0.974 361 V CB 2.551 34.398 31.823 0.040 0.000 1.040 361 V HN 0.369 nan 8.190 nan 0.000 0.428 362 P HA -0.033 nan 4.420 nan 0.000 0.255 362 P C -0.944 176.432 177.300 0.126 0.000 1.161 362 P CA 0.441 63.588 63.100 0.079 0.000 0.768 362 P CB -0.152 31.568 31.700 0.034 0.000 0.746 363 F N 4.230 124.183 119.950 0.005 0.000 2.411 363 F HA 0.302 4.829 4.527 0.000 0.000 0.350 363 F C 0.127 175.934 175.800 0.011 0.000 1.114 363 F CA -0.185 57.820 58.000 0.008 0.000 1.135 363 F CB 0.731 39.736 39.000 0.009 0.000 1.120 363 F HN 0.075 nan 8.300 nan 0.000 0.495 364 T N 6.407 120.589 114.554 -0.620 0.000 3.336 364 T HA 0.115 4.465 4.350 0.000 0.000 0.384 364 T C -0.558 173.708 174.700 -0.723 0.000 1.704 364 T CA -0.513 61.262 62.100 -0.541 0.000 1.334 364 T CB -0.339 68.393 68.868 -0.227 0.000 1.131 364 T HN 0.483 nan 8.240 nan 0.000 0.684 365 E N 3.240 122.815 120.200 -1.042 0.000 3.715 365 E HA -0.145 4.205 4.350 0.000 0.000 0.296 365 E C -1.631 174.841 176.600 -0.213 0.000 0.773 365 E CA -0.285 55.766 56.400 -0.581 0.000 1.017 365 E CB 0.556 30.115 29.700 -0.235 0.000 0.914 365 E HN 0.301 nan 8.360 nan 0.000 0.552 366 P HA -0.196 nan 4.420 nan 0.000 0.215 366 P C 1.121 178.445 177.300 0.040 0.000 1.157 366 P CA 2.109 65.232 63.100 0.037 0.000 0.868 366 P CB 0.122 31.881 31.700 0.099 0.000 0.788 367 A N -0.677 122.163 122.820 0.034 0.000 1.986 367 A HA -0.220 4.100 4.320 0.000 0.000 0.220 367 A C 2.290 179.885 177.584 0.018 0.000 1.171 367 A CA 2.365 54.419 52.037 0.028 0.000 0.640 367 A CB -1.532 17.485 19.000 0.028 0.000 0.811 367 A HN 0.172 nan 8.150 nan 0.000 0.451 368 S N -1.320 114.383 115.700 0.005 0.000 2.395 368 S HA -0.037 4.433 4.470 0.000 0.000 0.225 368 S C 1.520 176.147 174.600 0.045 0.000 1.027 368 S CA 0.937 59.141 58.200 0.008 0.000 0.965 368 S CB -0.136 63.050 63.200 -0.023 0.000 0.812 368 S HN 0.351 nan 8.310 nan 0.000 0.482 369 V N 1.447 121.407 119.914 0.076 0.000 3.636 369 V HA 0.283 4.403 4.120 0.000 0.000 0.279 369 V C 0.677 176.904 176.094 0.221 0.000 1.263 369 V CA 0.708 63.120 62.300 0.186 0.000 1.182 369 V CB -0.443 31.518 31.823 0.231 0.000 0.955 369 V HN 0.410 nan 8.190 nan 0.000 0.443 370 L N 0.122 121.403 121.223 0.097 0.000 2.966 370 L HA 0.616 4.956 4.340 0.000 0.000 0.262 370 L C 1.240 178.081 176.870 -0.048 0.000 1.165 370 L CA 0.422 55.263 54.840 0.001 0.000 0.978 370 L CB 0.104 42.162 42.059 -0.001 0.000 1.337 370 L HN 0.355 nan 8.230 nan 0.000 0.563 371 A N 0.207 123.023 122.820 -0.007 0.000 6.287 371 A HA -0.088 4.232 4.320 0.000 0.000 0.311 371 A C 0.234 177.796 177.584 -0.036 0.000 1.942 371 A CA 1.645 53.671 52.037 -0.018 0.000 0.855 371 A CB -1.291 17.696 19.000 -0.022 0.000 1.191 371 A HN 0.930 nan 8.150 nan 0.000 0.418 372 H N 0.000 119.048 119.070 -0.037 0.000 2.539 372 H HA 0.000 4.556 4.556 0.000 0.000 0.296 372 H CA 0.000 nan 56.048 nan 0.000 1.023 372 H CB 0.000 nan 29.762 nan 0.000 1.292 372 H HN 0.000 nan 8.280 nan 0.000 0.496