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 2voj_1_C 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 VPGAKAPKLV DATA SEQUENCE SNSLVAHMKP GAVLVDIAID QGGCFEGSRP TTYDHPTFAV HDTLFYCVAN DATA SEQUENCE MPASVPKTST YALTNATMPY VLELADHGWR AACRSNPALA KGLSTHEGAL DATA SEQUENCE LSERVATDLG VPFTEPASVL A 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 0.000 176.407 176.300 0.179 0.000 1.140 1 M CA 0.000 55.425 55.300 0.207 0.000 0.988 1 M CB 0.000 32.700 32.600 0.166 0.000 1.302 2 R N 2.394 122.943 120.500 0.081 0.000 2.343 2 R HA 0.790 5.130 4.340 0.000 0.000 0.320 2 R C -1.805 174.496 176.300 0.003 0.000 0.956 2 R CA -0.612 55.516 56.100 0.046 0.000 0.836 2 R CB 2.023 32.342 30.300 0.032 0.000 1.151 2 R HN 0.603 nan 8.270 nan 0.000 0.450 3 V N 3.325 123.231 119.914 -0.013 0.000 2.357 3 V HA 0.561 4.681 4.120 0.000 0.000 0.284 3 V C 0.392 176.440 176.094 -0.078 0.000 1.018 3 V CA -0.711 61.559 62.300 -0.050 0.000 0.841 3 V CB 1.639 33.431 31.823 -0.051 0.000 0.991 3 V HN 0.909 nan 8.190 nan 0.000 0.437 4 G N 4.419 113.148 108.800 -0.118 0.000 2.415 4 G HA2 0.751 4.711 3.960 0.000 0.000 0.327 4 G HA3 0.751 4.711 3.960 0.000 0.000 0.327 4 G C -1.246 173.524 174.900 -0.218 0.000 1.182 4 G CA -0.480 44.520 45.100 -0.167 0.000 0.924 4 G HN 0.541 nan 8.290 nan 0.000 0.470 5 I N 3.819 124.257 120.570 -0.220 0.000 2.448 5 I HA 0.348 4.518 4.170 0.000 0.000 0.281 5 I C -2.186 173.804 176.117 -0.211 0.000 1.027 5 I CA -1.969 59.196 61.300 -0.224 0.000 1.111 5 I CB 2.722 40.593 38.000 -0.215 0.000 1.236 5 I HN 0.271 nan 8.210 nan 0.000 0.452 6 P HA 0.302 nan 4.420 nan 0.000 0.281 6 P C -0.469 176.815 177.300 -0.028 0.000 1.264 6 P CA -0.501 62.541 63.100 -0.097 0.000 0.824 6 P CB 0.724 32.382 31.700 -0.070 0.000 1.092 7 T N 1.765 116.333 114.554 0.024 0.000 2.916 7 T HA 0.065 4.415 4.350 0.000 0.000 0.303 7 T C 0.409 175.144 174.700 0.057 0.000 1.025 7 T CA -0.010 62.114 62.100 0.040 0.000 1.142 7 T CB -0.147 68.750 68.868 0.048 0.000 0.947 7 T HN 0.302 nan 8.240 nan 0.000 0.544 8 E N 2.334 122.560 120.200 0.043 0.000 2.376 8 E HA 0.081 4.431 4.350 0.000 0.000 0.266 8 E C 1.184 177.794 176.600 0.017 0.000 1.009 8 E CA 0.107 56.532 56.400 0.042 0.000 0.902 8 E CB 1.009 30.731 29.700 0.036 0.000 0.972 8 E HN 0.837 nan 8.360 nan 0.000 0.439 9 T N -0.469 114.101 114.554 0.027 0.000 2.985 9 T HA 0.132 4.482 4.350 0.000 0.000 0.254 9 T C 0.767 175.453 174.700 -0.023 0.000 1.021 9 T CA -0.274 61.827 62.100 0.001 0.000 0.957 9 T CB 0.472 69.348 68.868 0.014 0.000 1.047 9 T HN 0.095 nan 8.240 nan 0.000 0.511 10 K N 2.687 123.079 120.400 -0.014 0.000 2.319 10 K HA 0.122 4.442 4.320 0.000 0.000 0.265 10 K C 0.437 177.005 176.600 -0.054 0.000 1.000 10 K CA -0.422 55.853 56.287 -0.020 0.000 0.943 10 K CB 0.314 32.819 32.500 0.009 0.000 0.950 10 K HN 0.221 nan 8.250 nan 0.000 0.485 11 N N 3.414 122.091 118.700 -0.039 0.000 2.411 11 N HA -0.139 4.601 4.740 0.000 0.000 0.265 11 N C -0.702 174.771 175.510 -0.061 0.000 1.266 11 N CA 0.765 53.790 53.050 -0.042 0.000 0.889 11 N CB -0.001 38.486 38.487 -0.000 0.000 1.069 11 N HN 0.641 nan 8.380 nan 0.000 0.476 12 N N 0.745 119.331 118.700 -0.191 0.000 2.741 12 N HA -0.223 4.517 4.740 0.000 0.000 0.250 12 N C -1.052 174.141 175.510 -0.528 0.000 1.115 12 N CA 0.627 53.448 53.050 -0.382 0.000 0.724 12 N CB -0.723 37.812 38.487 0.080 0.000 1.090 12 N HN 0.698 nan 8.380 nan 0.000 0.558 13 E N 0.113 120.056 120.200 -0.427 0.000 2.052 13 E HA 0.245 4.595 4.350 0.000 0.000 0.283 13 E C 0.198 176.609 176.600 -0.315 0.000 1.071 13 E CA -0.165 56.100 56.400 -0.225 0.000 0.851 13 E CB -0.229 29.431 29.700 -0.066 0.000 1.066 13 E HN 0.177 nan 8.360 nan 0.000 0.396 14 F N 2.369 122.357 119.950 0.064 0.000 2.721 14 F HA 0.299 4.826 4.527 -0.000 0.000 0.301 14 F C 1.103 176.934 175.800 0.053 0.000 1.096 14 F CA -0.259 57.769 58.000 0.047 0.000 1.308 14 F CB 0.225 39.238 39.000 0.022 0.000 1.086 14 F HN 0.146 nan 8.300 nan 0.000 0.587 15 R N 0.197 120.814 120.500 0.195 0.000 2.707 15 R HA 0.455 4.795 4.340 0.000 0.000 0.270 15 R C -0.676 175.688 176.300 0.106 0.000 1.083 15 R CA -0.303 55.881 56.100 0.140 0.000 1.182 15 R CB 1.368 31.748 30.300 0.133 0.000 1.084 15 R HN -0.043 nan 8.270 nan 0.000 0.528 16 V N 0.348 120.309 119.914 0.078 0.000 2.876 16 V HA 0.450 4.570 4.120 0.000 0.000 0.312 16 V C 0.111 176.227 176.094 0.036 0.000 1.085 16 V CA -0.289 62.052 62.300 0.069 0.000 0.945 16 V CB 1.996 33.892 31.823 0.122 0.000 1.017 16 V HN 0.902 nan 8.190 nan 0.000 0.428 17 A N 5.579 128.409 122.820 0.017 0.000 2.235 17 A HA 0.421 4.741 4.320 0.000 0.000 0.208 17 A C 0.496 178.073 177.584 -0.013 0.000 1.172 17 A CA 0.950 52.987 52.037 -0.000 0.000 0.786 17 A CB -0.436 18.559 19.000 -0.008 0.000 0.804 17 A HN 0.859 nan 8.150 nan 0.000 0.479 18 I N -1.523 119.057 120.570 0.016 0.000 3.004 18 I HA 0.395 4.565 4.170 0.000 0.000 0.305 18 I C -0.471 175.741 176.117 0.159 0.000 1.312 18 I CA -0.421 60.909 61.300 0.049 0.000 0.992 18 I CB 2.407 40.427 38.000 0.033 0.000 1.282 18 I HN 0.143 nan 8.210 nan 0.000 0.449 19 T N 1.352 115.981 114.554 0.126 0.000 2.926 19 T HA 0.561 4.911 4.350 0.000 0.000 0.289 19 T C -2.401 172.410 174.700 0.184 0.000 1.054 19 T CA -1.810 60.347 62.100 0.095 0.000 1.015 19 T CB 1.874 70.695 68.868 -0.077 0.000 1.167 19 T HN 0.289 nan 8.240 nan 0.000 0.526 20 P HA -0.107 nan 4.420 nan 0.000 0.216 20 P C 1.682 179.042 177.300 0.100 0.000 1.154 20 P CA 1.881 65.028 63.100 0.078 0.000 0.865 20 P CB -0.319 31.352 31.700 -0.048 0.000 0.789 21 A N -0.312 122.557 122.820 0.082 0.000 1.908 21 A HA -0.135 4.185 4.320 0.000 0.000 0.218 21 A C 2.513 180.144 177.584 0.078 0.000 1.181 21 A CA 2.231 54.314 52.037 0.076 0.000 0.627 21 A CB -1.876 17.173 19.000 0.081 0.000 0.818 21 A HN 0.297 nan 8.150 nan 0.000 0.445 22 G N -0.742 108.109 108.800 0.085 0.000 2.402 22 G HA2 -0.083 3.877 3.960 0.000 0.000 0.216 22 G HA3 -0.083 3.877 3.960 0.000 0.000 0.216 22 G C 1.527 176.478 174.900 0.085 0.000 1.162 22 G CA 1.131 46.277 45.100 0.077 0.000 0.777 22 G HN 0.308 nan 8.290 nan 0.000 0.539 23 V N 1.710 121.693 119.914 0.115 0.000 2.252 23 V HA -0.218 3.902 4.120 0.000 0.000 0.249 23 V C 3.370 179.521 176.094 0.095 0.000 1.056 23 V CA 2.265 64.632 62.300 0.113 0.000 1.022 23 V CB -0.967 30.965 31.823 0.181 0.000 0.641 23 V HN 0.487 nan 8.190 nan 0.000 0.445 24 A N -0.864 122.011 122.820 0.092 0.000 1.883 24 A HA -0.255 4.065 4.320 0.000 0.000 0.217 24 A C 2.246 179.870 177.584 0.067 0.000 1.186 24 A CA 1.931 54.012 52.037 0.073 0.000 0.624 24 A CB -0.529 18.509 19.000 0.063 0.000 0.822 24 A HN 0.506 nan 8.150 nan 0.000 0.444 25 E N -0.431 119.809 120.200 0.068 0.000 2.051 25 E HA -0.155 4.195 4.350 0.000 0.000 0.192 25 E C 2.010 178.665 176.600 0.092 0.000 0.991 25 E CA 0.871 57.312 56.400 0.068 0.000 0.799 25 E CB -0.425 29.311 29.700 0.061 0.000 0.748 25 E HN 0.392 nan 8.360 nan 0.000 0.449 26 L N 0.826 122.110 121.223 0.101 0.000 1.989 26 L HA -0.178 4.162 4.340 0.000 0.000 0.211 26 L C 2.434 179.409 176.870 0.176 0.000 1.071 26 L CA 1.819 56.750 54.840 0.152 0.000 0.749 26 L CB -1.481 40.635 42.059 0.096 0.000 0.890 26 L HN 0.136 nan 8.230 nan 0.000 0.431 27 T N -1.066 113.552 114.554 0.108 0.000 2.684 27 T HA -0.239 4.111 4.350 0.000 0.000 0.267 27 T C 2.059 176.786 174.700 0.045 0.000 1.036 27 T CA 1.354 63.498 62.100 0.073 0.000 1.148 27 T CB -0.181 68.723 68.868 0.060 0.000 0.863 27 T HN 0.232 nan 8.240 nan 0.000 0.436 28 R N 0.754 121.283 120.500 0.048 0.000 2.139 28 R HA -0.054 4.286 4.340 0.000 0.000 0.243 28 R C 2.110 178.419 176.300 0.015 0.000 1.145 28 R CA 1.358 57.475 56.100 0.030 0.000 0.976 28 R CB -0.060 30.262 30.300 0.035 0.000 0.866 28 R HN 0.281 nan 8.270 nan 0.000 0.449 29 R N -1.366 119.155 120.500 0.034 0.000 2.313 29 R HA 0.066 4.406 4.340 0.000 0.000 0.199 29 R C 0.915 177.107 176.300 -0.180 0.000 0.958 29 R CA 0.586 56.681 56.100 -0.008 0.000 1.047 29 R CB 0.526 30.896 30.300 0.117 0.000 0.955 29 R HN 0.496 nan 8.270 nan 0.000 0.481 30 G N 0.233 108.948 108.800 -0.142 0.000 2.141 30 G HA2 -0.269 3.691 3.960 0.000 0.000 0.231 30 G HA3 -0.269 3.691 3.960 0.000 0.000 0.231 30 G C -0.394 174.352 174.900 -0.256 0.000 0.984 30 G CA -0.196 44.788 45.100 -0.195 0.000 0.660 30 G HN 0.458 nan 8.290 nan 0.000 0.525 31 H N 0.521 119.598 119.070 0.010 0.000 2.488 31 H HA 0.646 5.202 4.556 -0.000 0.000 0.347 31 H C 0.562 175.894 175.328 0.008 0.000 1.174 31 H CA 0.566 56.620 56.048 0.010 0.000 1.307 31 H CB 0.893 30.664 29.762 0.015 0.000 1.517 31 H HN 0.546 nan 8.280 nan 0.000 0.554 32 E N 1.357 121.637 120.200 0.133 0.000 2.216 32 E HA 0.522 4.872 4.350 0.000 0.000 0.279 32 E C -1.004 175.626 176.600 0.051 0.000 0.997 32 E CA -0.888 55.553 56.400 0.068 0.000 0.817 32 E CB 1.233 30.958 29.700 0.042 0.000 1.096 32 E HN 0.419 nan 8.360 nan 0.000 0.393 33 V N 3.522 123.452 119.914 0.025 0.000 2.378 33 V HA 0.454 4.574 4.120 0.000 0.000 0.288 33 V C -0.267 175.802 176.094 -0.043 0.000 1.016 33 V CA -0.522 61.771 62.300 -0.012 0.000 0.840 33 V CB 0.799 32.617 31.823 -0.008 0.000 0.994 33 V HN 0.747 nan 8.190 nan 0.000 0.431 34 L N 6.291 127.473 121.223 -0.068 0.000 2.307 34 L HA 0.681 5.021 4.340 0.000 0.000 0.284 34 L C -0.633 176.155 176.870 -0.137 0.000 1.023 34 L CA -0.416 54.376 54.840 -0.079 0.000 0.810 34 L CB 1.707 43.733 42.059 -0.055 0.000 1.231 34 L HN 0.443 nan 8.230 nan 0.000 0.423 35 I N 2.596 123.074 120.570 -0.155 0.000 2.499 35 I HA 0.231 4.401 4.170 0.000 0.000 0.288 35 I C -0.186 175.847 176.117 -0.139 0.000 1.048 35 I CA -0.552 60.609 61.300 -0.232 0.000 1.062 35 I CB 2.274 40.002 38.000 -0.454 0.000 1.238 35 I HN 0.695 nan 8.210 nan 0.000 0.426 36 Q N 4.099 123.834 119.800 -0.108 0.000 2.330 36 Q HA 0.269 4.609 4.340 0.000 0.000 0.279 36 Q C 0.106 176.092 176.000 -0.023 0.000 1.024 36 Q CA -0.323 55.458 55.803 -0.038 0.000 0.900 36 Q CB 1.076 29.811 28.738 -0.005 0.000 1.221 36 Q HN 0.772 nan 8.270 nan 0.000 0.396 37 A N 3.198 126.025 122.820 0.011 0.000 2.548 37 A HA 0.382 4.702 4.320 0.000 0.000 0.247 37 A C 1.143 178.762 177.584 0.058 0.000 1.067 37 A CA 0.640 52.702 52.037 0.040 0.000 0.757 37 A CB -0.523 18.501 19.000 0.041 0.000 0.996 37 A HN 1.300 nan 8.150 nan 0.000 0.504 38 G N 0.874 109.729 108.800 0.091 0.000 2.159 38 G HA2 -0.026 3.934 3.960 0.000 0.000 0.256 38 G HA3 -0.026 3.934 3.960 0.000 0.000 0.256 38 G C 1.106 176.075 174.900 0.115 0.000 0.977 38 G CA 1.041 46.203 45.100 0.103 0.000 0.652 38 G HN 1.982 nan 8.290 nan 0.000 0.531 39 A N 0.073 122.956 122.820 0.104 0.000 1.972 39 A HA 0.357 4.677 4.320 0.000 0.000 0.219 39 A C 2.502 180.189 177.584 0.172 0.000 1.169 39 A CA 2.267 54.358 52.037 0.089 0.000 0.635 39 A CB -0.512 18.482 19.000 -0.010 0.000 0.810 39 A HN 1.617 nan 8.150 nan 0.000 0.446 40 G N -1.384 107.604 108.800 0.313 0.000 3.141 40 G HA2 0.203 4.163 3.960 0.000 0.000 0.218 40 G HA3 0.203 4.163 3.960 0.000 0.000 0.218 40 G C 1.027 176.030 174.900 0.172 0.000 1.170 40 G CA 0.630 45.919 45.100 0.314 0.000 0.769 40 G HN 0.546 nan 8.290 nan 0.000 0.546 41 E N 0.542 120.837 120.200 0.158 0.000 2.077 41 E HA -0.023 4.327 4.350 0.000 0.000 0.193 41 E C 2.670 179.351 176.600 0.135 0.000 0.989 41 E CA 1.211 57.685 56.400 0.123 0.000 0.800 41 E CB -0.319 29.452 29.700 0.118 0.000 0.746 41 E HN 0.276 nan 8.360 nan 0.000 0.452 42 G N -0.640 108.281 108.800 0.202 0.000 2.475 42 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 42 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 42 G C 1.492 176.490 174.900 0.164 0.000 1.125 42 G CA 1.126 46.407 45.100 0.301 0.000 0.755 42 G HN 0.221 nan 8.290 nan 0.000 0.565 43 S N -0.004 115.775 115.700 0.133 0.000 2.597 43 S HA 0.487 4.957 4.470 0.000 0.000 0.224 43 S C 1.312 175.956 174.600 0.073 0.000 0.955 43 S CA 0.631 58.887 58.200 0.093 0.000 0.933 43 S CB 0.218 63.459 63.200 0.068 0.000 0.788 43 S HN 1.338 nan 8.310 nan 0.000 0.488 44 A N 0.811 123.662 122.820 0.052 0.000 2.872 44 A HA -0.194 4.126 4.320 0.000 0.000 0.273 44 A C 0.097 177.684 177.584 0.004 0.000 1.442 44 A CA 0.534 52.587 52.037 0.028 0.000 0.801 44 A CB -2.354 16.659 19.000 0.021 0.000 1.031 44 A HN 0.498 nan 8.150 nan 0.000 0.582 45 I N 1.734 122.292 120.570 -0.019 0.000 2.330 45 I HA 0.378 4.548 4.170 0.000 0.000 0.289 45 I C 1.028 177.075 176.117 -0.118 0.000 1.001 45 I CA 0.264 61.474 61.300 -0.150 0.000 1.193 45 I CB 1.729 39.540 38.000 -0.314 0.000 1.345 45 I HN 0.475 nan 8.210 nan 0.000 0.461 46 T N 0.177 114.663 114.554 -0.112 0.000 2.882 46 T HA 0.155 4.505 4.350 0.000 0.000 0.287 46 T C 0.825 175.547 174.700 0.037 0.000 1.014 46 T CA -0.662 61.428 62.100 -0.016 0.000 1.049 46 T CB 1.254 70.115 68.868 -0.012 0.000 1.001 46 T HN 0.439 nan 8.240 nan 0.000 0.525 47 D N 1.331 121.805 120.400 0.124 0.000 2.149 47 D HA -0.093 4.547 4.640 0.000 0.000 0.198 47 D C 2.319 178.708 176.300 0.148 0.000 0.990 47 D CA 1.717 55.833 54.000 0.193 0.000 0.839 47 D CB -0.720 40.160 40.800 0.134 0.000 0.948 47 D HN 0.776 nan 8.370 nan 0.000 0.460 48 A N 1.144 124.008 122.820 0.074 0.000 1.908 48 A HA -0.203 4.117 4.320 0.000 0.000 0.218 48 A C 1.831 179.434 177.584 0.031 0.000 1.181 48 A CA 1.745 53.812 52.037 0.049 0.000 0.627 48 A CB -0.384 18.632 19.000 0.026 0.000 0.818 48 A HN 0.079 nan 8.150 nan 0.000 0.445 49 D N -0.921 119.462 120.400 -0.029 0.000 2.144 49 D HA -0.124 4.516 4.640 0.000 0.000 0.199 49 D C 1.595 177.855 176.300 -0.066 0.000 0.984 49 D CA 1.088 55.029 54.000 -0.098 0.000 0.834 49 D CB -0.366 40.300 40.800 -0.223 0.000 0.955 49 D HN 0.435 nan 8.370 nan 0.000 0.465 50 F N 1.704 121.668 119.950 0.024 0.000 2.113 50 F HA -0.063 4.464 4.527 -0.000 0.000 0.297 50 F C 2.334 178.146 175.800 0.020 0.000 1.103 50 F CA 0.821 58.833 58.000 0.020 0.000 1.248 50 F CB -0.379 38.631 39.000 0.016 0.000 0.999 50 F HN -0.138 nan 8.300 nan 0.000 0.475 51 K N 0.111 120.638 120.400 0.211 0.000 2.001 51 K HA -0.197 4.123 4.320 0.000 0.000 0.214 51 K C 2.279 178.933 176.600 0.091 0.000 1.050 51 K CA 1.536 57.896 56.287 0.121 0.000 0.934 51 K CB -0.797 31.755 32.500 0.088 0.000 0.718 51 K HN 0.209 nan 8.250 nan 0.000 0.443 52 A N 1.415 124.279 122.820 0.072 0.000 2.042 52 A HA -0.189 4.131 4.320 0.000 0.000 0.222 52 A C 2.221 179.839 177.584 0.057 0.000 1.167 52 A CA 2.054 54.121 52.037 0.050 0.000 0.649 52 A CB -0.610 18.407 19.000 0.030 0.000 0.809 52 A HN 0.409 nan 8.150 nan 0.000 0.457 53 A N -2.470 120.399 122.820 0.082 0.000 2.218 53 A HA 0.444 4.764 4.320 0.000 0.000 0.209 53 A C 1.601 179.236 177.584 0.085 0.000 1.168 53 A CA 1.166 53.254 52.037 0.086 0.000 0.804 53 A CB -0.487 18.580 19.000 0.111 0.000 0.834 53 A HN 1.875 nan 8.150 nan 0.000 0.482 54 G N -2.219 106.630 108.800 0.083 0.000 2.148 54 G HA2 0.237 4.197 3.960 0.000 0.000 0.157 54 G HA3 0.237 4.197 3.960 0.000 0.000 0.157 54 G C 0.195 175.132 174.900 0.061 0.000 1.012 54 G CA 0.008 45.146 45.100 0.064 0.000 0.677 54 G HN 1.377 nan 8.290 nan 0.000 0.506 55 A N -0.013 122.853 122.820 0.076 0.000 2.310 55 A HA 0.764 5.084 4.320 0.000 0.000 0.299 55 A C 0.366 177.968 177.584 0.030 0.000 1.147 55 A CA -0.193 51.869 52.037 0.041 0.000 0.818 55 A CB 0.543 19.559 19.000 0.026 0.000 1.096 55 A HN 0.428 nan 8.150 nan 0.000 0.495 56 Q N 1.445 121.248 119.800 0.005 0.000 2.294 56 Q HA 0.425 4.765 4.340 0.000 0.000 0.257 56 Q C -0.891 175.103 176.000 -0.010 0.000 0.955 56 Q CA -0.064 55.742 55.803 0.006 0.000 0.936 56 Q CB 1.160 29.900 28.738 0.004 0.000 1.188 56 Q HN 0.648 nan 8.270 nan 0.000 0.420 57 L N 2.496 123.723 121.223 0.007 0.000 2.371 57 L HA 0.443 4.783 4.340 0.000 0.000 0.272 57 L C -0.259 176.613 176.870 0.004 0.000 1.124 57 L CA -0.668 54.174 54.840 0.002 0.000 0.816 57 L CB 0.696 42.773 42.059 0.030 0.000 1.129 57 L HN 0.315 nan 8.230 nan 0.000 0.448 58 V N 1.284 121.197 119.914 -0.002 0.000 2.709 58 V HA 0.307 4.427 4.120 0.000 0.000 0.308 58 V C 0.919 177.023 176.094 0.017 0.000 1.062 58 V CA -0.296 62.009 62.300 0.008 0.000 0.901 58 V CB 1.726 33.551 31.823 0.004 0.000 1.003 58 V HN 0.950 nan 8.190 nan 0.000 0.425 59 G N 2.910 111.724 108.800 0.024 0.000 2.422 59 G HA2 0.007 3.967 3.960 0.000 0.000 0.218 59 G HA3 0.007 3.967 3.960 0.000 0.000 0.218 59 G C 0.636 175.555 174.900 0.033 0.000 1.140 59 G CA 1.280 46.396 45.100 0.028 0.000 0.775 59 G HN 0.777 nan 8.290 nan 0.000 0.545 60 T N -4.235 110.342 114.554 0.039 0.000 2.916 60 T HA 0.683 5.033 4.350 0.000 0.000 0.292 60 T C 1.267 176.013 174.700 0.077 0.000 1.055 60 T CA 0.202 62.332 62.100 0.050 0.000 1.009 60 T CB 1.969 70.864 68.868 0.044 0.000 1.118 60 T HN 0.225 nan 8.240 nan 0.000 0.497 61 A N 1.294 124.176 122.820 0.103 0.000 1.883 61 A HA -0.111 4.209 4.320 0.000 0.000 0.217 61 A C 1.945 179.692 177.584 0.272 0.000 1.186 61 A CA 1.960 54.116 52.037 0.198 0.000 0.624 61 A CB -1.139 17.980 19.000 0.197 0.000 0.822 61 A HN 0.947 nan 8.150 nan 0.000 0.444 62 D N -0.350 120.144 120.400 0.156 0.000 2.158 62 D HA -0.195 4.445 4.640 0.000 0.000 0.197 62 D C 2.071 178.467 176.300 0.161 0.000 0.995 62 D CA 1.716 55.798 54.000 0.136 0.000 0.846 62 D CB -0.395 40.438 40.800 0.055 0.000 0.941 62 D HN 0.689 nan 8.370 nan 0.000 0.456 63 Q N 0.192 120.062 119.800 0.117 0.000 2.230 63 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 63 Q C 2.403 178.453 176.000 0.084 0.000 0.963 63 Q CA 0.505 56.359 55.803 0.086 0.000 0.866 63 Q CB 0.267 29.038 28.738 0.054 0.000 0.931 63 Q HN 0.183 nan 8.270 nan 0.000 0.452 64 V N -0.793 119.179 119.914 0.097 0.000 2.346 64 V HA -0.185 3.935 4.120 0.000 0.000 0.244 64 V C 1.591 177.684 176.094 -0.002 0.000 1.037 64 V CA 1.515 63.817 62.300 0.003 0.000 1.029 64 V CB -0.647 31.130 31.823 -0.078 0.000 0.663 64 V HN 0.415 nan 8.190 nan 0.000 0.454 65 W N 0.814 122.112 121.300 -0.004 0.000 2.355 65 W HA 0.153 4.813 4.660 0.000 0.000 0.309 65 W C 1.617 178.140 176.519 0.007 0.000 1.206 65 W CA 0.994 58.340 57.345 0.001 0.000 1.284 65 W CB -0.596 28.866 29.460 0.004 0.000 1.145 65 W HN 0.145 nan 8.180 nan 0.000 0.502 66 A N 0.824 123.791 122.820 0.245 0.000 2.371 66 A HA 0.359 4.679 4.320 0.000 0.000 0.257 66 A C 0.482 178.121 177.584 0.091 0.000 1.089 66 A CA 0.606 52.726 52.037 0.139 0.000 0.794 66 A CB 0.166 19.231 19.000 0.108 0.000 1.029 66 A HN 0.390 nan 8.150 nan 0.000 0.488 67 D N -1.191 119.249 120.400 0.067 0.000 2.476 67 D HA -0.155 4.485 4.640 0.000 0.000 0.227 67 D C 0.505 176.821 176.300 0.026 0.000 1.160 67 D CA 2.088 56.113 54.000 0.042 0.000 1.763 67 D CB -1.649 39.171 40.800 0.033 0.000 1.373 67 D HN 1.241 nan 8.370 nan 0.000 0.624 68 A N 1.075 123.899 122.820 0.007 0.000 2.409 68 A HA 0.372 4.692 4.320 0.000 0.000 0.267 68 A C 0.896 178.475 177.584 -0.009 0.000 1.127 68 A CA 0.318 52.340 52.037 -0.025 0.000 0.795 68 A CB 0.409 19.354 19.000 -0.092 0.000 1.061 68 A HN 0.177 nan 8.150 nan 0.000 0.502 69 D N 1.163 121.564 120.400 0.001 0.000 2.162 69 D HA -0.022 4.618 4.640 0.000 0.000 0.203 69 D C 0.160 176.457 176.300 -0.006 0.000 0.967 69 D CA 1.055 55.065 54.000 0.016 0.000 0.840 69 D CB 0.109 40.931 40.800 0.038 0.000 0.972 69 D HN 0.387 nan 8.370 nan 0.000 0.482 70 L N 1.231 122.436 121.223 -0.030 0.000 2.342 70 L HA 0.391 4.731 4.340 0.000 0.000 0.276 70 L C -1.365 175.453 176.870 -0.087 0.000 0.997 70 L CA -0.779 54.034 54.840 -0.044 0.000 0.838 70 L CB 1.606 43.645 42.059 -0.033 0.000 1.224 70 L HN -0.228 nan 8.230 nan 0.000 0.416 71 L N 5.833 126.981 121.223 -0.124 0.000 2.262 71 L HA 0.501 4.841 4.340 0.000 0.000 0.288 71 L C -0.950 175.812 176.870 -0.180 0.000 1.035 71 L CA -0.048 54.650 54.840 -0.236 0.000 0.820 71 L CB 0.894 42.705 42.059 -0.413 0.000 1.204 71 L HN 0.593 nan 8.230 nan 0.000 0.424 72 L N 6.077 127.208 121.223 -0.153 0.000 2.281 72 L HA 0.421 4.761 4.340 0.000 0.000 0.285 72 L C 0.145 176.918 176.870 -0.162 0.000 1.074 72 L CA -0.125 54.655 54.840 -0.099 0.000 0.817 72 L CB 0.662 42.696 42.059 -0.041 0.000 1.168 72 L HN 0.634 nan 8.230 nan 0.000 0.434 73 K N 1.766 122.059 120.400 -0.179 0.000 2.349 73 K HA 0.505 4.825 4.320 0.000 0.000 0.243 73 K C 0.204 176.755 176.600 -0.082 0.000 1.058 73 K CA -0.833 55.376 56.287 -0.129 0.000 0.871 73 K CB 2.444 34.879 32.500 -0.109 0.000 1.337 73 K HN 0.192 nan 8.250 nan 0.000 0.469 74 V N 0.243 120.170 119.914 0.021 0.000 2.627 74 V HA 0.072 4.192 4.120 0.000 0.000 0.239 74 V C 0.517 176.737 176.094 0.209 0.000 1.077 74 V CA 0.847 63.235 62.300 0.147 0.000 1.103 74 V CB 0.037 31.971 31.823 0.184 0.000 0.802 74 V HN 0.523 nan 8.190 nan 0.000 0.482 75 K N 1.388 121.882 120.400 0.157 0.000 2.210 75 K HA 0.339 4.659 4.320 0.000 0.000 0.236 75 K C -0.028 176.652 176.600 0.133 0.000 1.016 75 K CA -0.557 55.841 56.287 0.185 0.000 0.913 75 K CB 1.002 33.592 32.500 0.150 0.000 1.141 75 K HN 0.353 nan 8.250 nan 0.000 0.462 76 E N 1.552 121.847 120.200 0.158 0.000 2.404 76 E HA 0.145 4.495 4.350 0.000 0.000 0.261 76 E C -2.430 174.268 176.600 0.163 0.000 1.074 76 E CA -1.751 54.734 56.400 0.142 0.000 0.917 76 E CB -0.376 29.419 29.700 0.157 0.000 0.965 76 E HN 0.112 nan 8.360 nan 0.000 0.433 77 P HA 0.049 nan 4.420 nan 0.000 0.264 77 P C -0.237 177.174 177.300 0.185 0.000 1.193 77 P CA 0.012 63.253 63.100 0.235 0.000 0.763 77 P CB 0.259 32.136 31.700 0.294 0.000 0.810 78 I N 2.726 123.305 120.570 0.015 0.000 2.918 78 I HA 0.264 4.434 4.170 0.000 0.000 0.316 78 I C 1.591 177.360 176.117 -0.580 0.000 1.001 78 I CA -0.829 60.384 61.300 -0.145 0.000 1.142 78 I CB 1.341 39.287 38.000 -0.090 0.000 1.356 78 I HN 0.412 nan 8.210 nan 0.000 0.524 79 A N 4.608 126.945 122.820 -0.806 0.000 1.884 79 A HA -0.250 4.070 4.320 0.000 0.000 0.219 79 A C 2.109 179.219 177.584 -0.789 0.000 1.197 79 A CA 2.568 53.852 52.037 -1.255 0.000 0.637 79 A CB -1.160 17.494 19.000 -0.575 0.000 0.827 79 A HN 0.912 nan 8.150 nan 0.000 0.450 80 A N -0.996 121.569 122.820 -0.426 0.000 2.194 80 A HA -0.165 4.155 4.320 0.000 0.000 0.220 80 A C 1.745 179.153 177.584 -0.292 0.000 1.162 80 A CA 1.830 53.700 52.037 -0.279 0.000 0.674 80 A CB -0.456 18.431 19.000 -0.190 0.000 0.789 80 A HN 0.714 nan 8.150 nan 0.000 0.470 81 E N -2.100 117.887 120.200 -0.355 0.000 2.489 81 E HA 0.051 4.401 4.350 0.000 0.000 0.204 81 E C 0.964 177.391 176.600 -0.288 0.000 1.006 81 E CA -0.220 55.938 56.400 -0.403 0.000 0.936 81 E CB 0.036 29.507 29.700 -0.382 0.000 1.002 81 E HN 0.659 nan 8.360 nan 0.000 0.488 82 Y N 0.624 120.790 120.300 -0.224 0.000 2.151 82 Y HA -0.151 4.399 4.550 0.000 0.000 0.284 82 Y C 2.517 178.313 175.900 -0.172 0.000 1.166 82 Y CA 1.386 59.388 58.100 -0.164 0.000 1.163 82 Y CB -1.242 37.159 38.460 -0.099 0.000 0.974 82 Y HN 0.115 nan 8.280 nan 0.000 0.511 83 G N -0.661 108.128 108.800 -0.017 0.000 2.498 83 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 83 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 83 G C 1.832 176.654 174.900 -0.129 0.000 1.119 83 G CA 0.436 45.496 45.100 -0.067 0.000 0.766 83 G HN 0.327 nan 8.290 nan 0.000 0.552 84 R N -1.143 119.187 120.500 -0.283 0.000 2.240 84 R HA 0.167 4.507 4.340 0.000 0.000 0.203 84 R C 0.049 176.278 176.300 -0.120 0.000 1.011 84 R CA -0.458 55.425 56.100 -0.361 0.000 1.007 84 R CB -0.069 29.613 30.300 -1.030 0.000 0.911 84 R HN 0.157 nan 8.270 nan 0.000 0.468 85 L N 2.068 123.241 121.223 -0.083 0.000 2.513 85 L HA 0.028 4.368 4.340 0.000 0.000 0.272 85 L C 0.450 177.375 176.870 0.091 0.000 1.187 85 L CA 1.077 55.968 54.840 0.085 0.000 0.895 85 L CB 0.114 42.199 42.059 0.043 0.000 1.147 85 L HN 0.063 nan 8.230 nan 0.000 0.483 86 R N 2.019 122.598 120.500 0.132 0.000 2.873 86 R HA 0.231 4.571 4.340 0.000 0.000 0.264 86 R C 1.036 177.393 176.300 0.094 0.000 1.026 86 R CA -0.842 55.327 56.100 0.115 0.000 1.002 86 R CB 1.525 31.902 30.300 0.129 0.000 1.174 86 R HN 0.612 nan 8.270 nan 0.000 0.488 87 H N 0.938 120.027 119.070 0.031 0.000 2.372 87 H HA 0.013 4.569 4.556 0.000 0.000 0.301 87 H C 0.716 176.065 175.328 0.035 0.000 1.065 87 H CA 1.621 57.678 56.048 0.014 0.000 1.364 87 H CB 0.431 30.195 29.762 0.004 0.000 1.406 87 H HN 0.739 nan 8.280 nan 0.000 0.521 88 G N 0.891 109.648 108.800 -0.071 0.000 3.949 88 G HA2 0.156 4.116 3.960 0.000 0.000 0.295 88 G HA3 0.156 4.116 3.960 0.000 0.000 0.295 88 G C -0.233 174.657 174.900 -0.018 0.000 1.286 88 G CA -0.348 44.702 45.100 -0.084 0.000 1.171 88 G HN 0.442 nan 8.290 nan 0.000 0.586 89 Q N 0.311 120.079 119.800 -0.054 0.000 2.372 89 Q HA 0.562 4.902 4.340 0.000 0.000 0.273 89 Q C -1.095 174.858 176.000 -0.078 0.000 1.078 89 Q CA -0.895 54.894 55.803 -0.023 0.000 0.806 89 Q CB 1.933 30.682 28.738 0.019 0.000 1.332 89 Q HN 0.179 nan 8.270 nan 0.000 0.435 90 I N 3.865 124.392 120.570 -0.072 0.000 2.315 90 I HA 0.249 4.419 4.170 0.000 0.000 0.291 90 I C -0.679 175.382 176.117 -0.094 0.000 1.006 90 I CA -0.676 60.548 61.300 -0.126 0.000 1.265 90 I CB 1.115 39.063 38.000 -0.088 0.000 1.387 90 I HN 0.469 nan 8.210 nan 0.000 0.475 91 L N 7.928 129.092 121.223 -0.099 0.000 2.296 91 L HA 0.563 4.903 4.340 0.000 0.000 0.286 91 L C -1.454 175.406 176.870 -0.017 0.000 1.023 91 L CA -0.109 54.692 54.840 -0.065 0.000 0.812 91 L CB 1.121 43.159 42.059 -0.035 0.000 1.223 91 L HN 0.381 nan 8.230 nan 0.000 0.421 92 F N 5.022 124.821 119.950 -0.251 0.000 2.496 92 F HA 0.741 5.268 4.527 -0.000 0.000 0.341 92 F C -0.288 175.116 175.800 -0.660 0.000 1.134 92 F CA -0.214 57.579 58.000 -0.345 0.000 0.968 92 F CB 1.288 40.194 39.000 -0.158 0.000 1.205 92 F HN 0.669 nan 8.300 nan 0.000 0.436 93 T N 4.351 118.302 114.554 -1.006 0.000 2.658 93 T HA 0.469 4.819 4.350 0.000 0.000 0.305 93 T C -1.545 172.422 174.700 -1.222 0.000 1.551 93 T CA -0.464 60.819 62.100 -1.361 0.000 0.985 93 T CB 0.328 68.899 68.868 -0.495 0.000 1.731 93 T HN 0.121 nan 8.240 nan 0.000 0.486 94 F N 2.288 121.927 119.950 -0.519 0.000 2.438 94 F HA 0.435 4.962 4.527 -0.000 0.000 0.356 94 F C 1.218 176.872 175.800 -0.244 0.000 1.099 94 F CA -0.306 57.526 58.000 -0.280 0.000 1.185 94 F CB 0.789 39.766 39.000 -0.037 0.000 1.115 94 F HN 0.346 nan 8.300 nan 0.000 0.526 95 L N 1.507 122.649 121.223 -0.134 0.000 2.433 95 L HA 0.124 4.464 4.340 0.000 0.000 0.200 95 L C 0.200 177.079 176.870 0.014 0.000 1.059 95 L CA -0.082 54.727 54.840 -0.053 0.000 0.835 95 L CB -0.264 41.759 42.059 -0.060 0.000 1.076 95 L HN 0.660 nan 8.230 nan 0.000 0.481 96 H N -0.751 118.366 119.070 0.078 0.000 2.756 96 H HA -0.163 4.393 4.556 0.000 0.000 0.315 96 H C 1.169 176.515 175.328 0.030 0.000 1.210 96 H CA 0.140 56.217 56.048 0.047 0.000 1.150 96 H CB -1.903 27.878 29.762 0.032 0.000 1.463 96 H HN 0.208 nan 8.280 nan 0.000 0.427 97 L N -0.732 120.539 121.223 0.079 0.000 2.083 97 L HA -0.197 4.143 4.340 0.000 0.000 0.209 97 L C 2.700 179.598 176.870 0.047 0.000 1.083 97 L CA 1.334 56.203 54.840 0.049 0.000 0.752 97 L CB -0.457 41.611 42.059 0.014 0.000 0.899 97 L HN 0.665 nan 8.230 nan 0.000 0.433 98 A N -0.130 122.721 122.820 0.051 0.000 2.131 98 A HA -0.111 4.209 4.320 0.000 0.000 0.220 98 A C 2.249 179.856 177.584 0.039 0.000 1.158 98 A CA 1.725 53.785 52.037 0.039 0.000 0.665 98 A CB -0.460 18.563 19.000 0.039 0.000 0.795 98 A HN 0.444 nan 8.150 nan 0.000 0.460 99 A N -1.841 121.012 122.820 0.055 0.000 2.303 99 A HA 0.468 4.788 4.320 0.000 0.000 0.217 99 A C 1.004 178.609 177.584 0.036 0.000 1.205 99 A CA 0.800 52.861 52.037 0.039 0.000 0.875 99 A CB 0.052 19.071 19.000 0.033 0.000 0.910 99 A HN 0.509 nan 8.150 nan 0.000 0.501 100 S N -1.048 114.678 115.700 0.044 0.000 2.746 100 S HA 0.502 4.972 4.470 0.000 0.000 0.273 100 S C 1.113 175.725 174.600 0.020 0.000 1.172 100 S CA 0.380 58.604 58.200 0.039 0.000 1.116 100 S CB 0.832 64.069 63.200 0.063 0.000 1.057 100 S HN 0.646 nan 8.310 nan 0.000 0.483 101 R N 2.885 123.391 120.500 0.010 0.000 2.081 101 R HA 0.092 4.432 4.340 0.000 0.000 0.235 101 R C 2.453 178.738 176.300 -0.025 0.000 1.131 101 R CA 2.307 58.403 56.100 -0.007 0.000 0.960 101 R CB -1.653 28.645 30.300 -0.005 0.000 0.856 101 R HN 0.991 nan 8.270 nan 0.000 0.436 102 A N -0.062 122.755 122.820 -0.004 0.000 1.883 102 A HA -0.168 4.152 4.320 0.000 0.000 0.217 102 A C 2.689 180.189 177.584 -0.139 0.000 1.186 102 A CA 1.657 53.683 52.037 -0.017 0.000 0.624 102 A CB -1.330 17.727 19.000 0.095 0.000 0.822 102 A HN 0.815 nan 8.150 nan 0.000 0.444 103 C N -0.937 118.331 119.300 -0.053 0.000 2.446 103 C HA -0.060 4.400 4.460 0.000 0.000 0.277 103 C C 2.945 177.837 174.990 -0.163 0.000 1.275 103 C CA 1.950 60.896 59.018 -0.120 0.000 1.727 103 C CB -1.550 26.233 27.740 0.071 0.000 2.010 103 C HN 0.615 nan 8.230 nan 0.000 0.486 104 T N 0.132 114.633 114.554 -0.089 0.000 2.708 104 T HA -0.195 4.155 4.350 0.000 0.000 0.266 104 T C 1.351 175.983 174.700 -0.114 0.000 1.037 104 T CA 2.156 64.209 62.100 -0.079 0.000 1.146 104 T CB -0.620 68.222 68.868 -0.043 0.000 0.865 104 T HN 0.743 nan 8.240 nan 0.000 0.435 105 D N 1.296 121.620 120.400 -0.127 0.000 2.116 105 D HA -0.114 4.526 4.640 0.000 0.000 0.193 105 D C 2.230 178.415 176.300 -0.193 0.000 0.998 105 D CA 1.403 55.323 54.000 -0.133 0.000 0.836 105 D CB -0.343 40.387 40.800 -0.117 0.000 0.951 105 D HN 0.350 nan 8.370 nan 0.000 0.449 106 A N -0.221 122.393 122.820 -0.344 0.000 1.972 106 A HA -0.089 4.231 4.320 0.000 0.000 0.219 106 A C 2.380 179.814 177.584 -0.250 0.000 1.169 106 A CA 1.112 52.892 52.037 -0.428 0.000 0.635 106 A CB -0.738 17.649 19.000 -1.022 0.000 0.810 106 A HN 0.389 nan 8.150 nan 0.000 0.446 107 L N -0.844 120.261 121.223 -0.197 0.000 2.072 107 L HA -0.124 4.216 4.340 0.000 0.000 0.205 107 L C 2.542 179.359 176.870 -0.087 0.000 1.079 107 L CA 0.826 55.601 54.840 -0.109 0.000 0.752 107 L CB -0.536 41.474 42.059 -0.082 0.000 0.906 107 L HN 0.352 nan 8.230 nan 0.000 0.436 108 L N -0.176 120.993 121.223 -0.090 0.000 2.017 108 L HA -0.254 4.086 4.340 0.000 0.000 0.208 108 L C 2.323 179.157 176.870 -0.061 0.000 1.073 108 L CA 1.590 56.388 54.840 -0.069 0.000 0.745 108 L CB -0.576 41.445 42.059 -0.062 0.000 0.894 108 L HN 0.310 nan 8.230 nan 0.000 0.432 109 D N -0.310 120.047 120.400 -0.072 0.000 2.144 109 D HA -0.190 4.450 4.640 0.000 0.000 0.199 109 D C 2.236 178.513 176.300 -0.037 0.000 0.984 109 D CA 1.411 55.377 54.000 -0.057 0.000 0.834 109 D CB 0.112 40.870 40.800 -0.071 0.000 0.955 109 D HN 0.261 nan 8.370 nan 0.000 0.465 110 S N -1.401 114.275 115.700 -0.039 0.000 2.527 110 S HA 0.177 4.647 4.470 0.000 0.000 0.222 110 S C 1.869 176.489 174.600 0.033 0.000 0.985 110 S CA 0.888 59.085 58.200 -0.005 0.000 0.921 110 S CB -0.169 63.027 63.200 -0.008 0.000 0.772 110 S HN 0.491 nan 8.310 nan 0.000 0.529 111 G N 0.799 109.605 108.800 0.010 0.000 2.168 111 G HA2 -0.290 3.670 3.960 0.000 0.000 0.263 111 G HA3 -0.290 3.670 3.960 0.000 0.000 0.263 111 G C 0.238 175.099 174.900 -0.066 0.000 0.977 111 G CA 0.595 45.713 45.100 0.030 0.000 0.659 111 G HN 0.901 nan 8.290 nan 0.000 0.533 112 T N 0.179 114.698 114.554 -0.058 0.000 2.855 112 T HA 0.449 4.799 4.350 0.000 0.000 0.314 112 T C 0.908 175.529 174.700 -0.132 0.000 1.077 112 T CA 1.315 63.363 62.100 -0.087 0.000 1.095 112 T CB 0.758 69.612 68.868 -0.024 0.000 0.987 112 T HN 1.094 nan 8.240 nan 0.000 0.546 113 T N 2.105 116.549 114.554 -0.184 0.000 2.749 113 T HA 0.565 4.915 4.350 0.000 0.000 0.287 113 T C -0.389 174.133 174.700 -0.297 0.000 0.970 113 T CA -0.614 61.306 62.100 -0.300 0.000 0.980 113 T CB 0.190 68.698 68.868 -0.600 0.000 0.924 113 T HN 0.726 nan 8.240 nan 0.000 0.456 114 S N 5.173 120.726 115.700 -0.245 0.000 2.521 114 S HA 0.740 5.210 4.470 0.000 0.000 0.295 114 S C -0.668 173.838 174.600 -0.156 0.000 1.098 114 S CA -0.945 57.156 58.200 -0.166 0.000 0.999 114 S CB 0.918 64.059 63.200 -0.098 0.000 1.034 114 S HN 0.749 nan 8.310 nan 0.000 0.483 115 I N 2.346 122.852 120.570 -0.106 0.000 2.406 115 I HA 0.582 4.752 4.170 0.000 0.000 0.290 115 I C 0.230 176.393 176.117 0.077 0.000 0.999 115 I CA -1.043 60.230 61.300 -0.045 0.000 1.124 115 I CB 1.808 39.698 38.000 -0.184 0.000 1.289 115 I HN 0.876 nan 8.210 nan 0.000 0.441 116 A N 5.035 127.872 122.820 0.029 0.000 2.328 116 A HA 0.370 4.690 4.320 0.000 0.000 0.284 116 A C 0.274 177.896 177.584 0.063 0.000 1.160 116 A CA -0.217 51.805 52.037 -0.026 0.000 0.818 116 A CB 0.180 19.160 19.000 -0.033 0.000 1.087 116 A HN 0.684 nan 8.150 nan 0.000 0.504 117 Y N 1.371 121.553 120.300 -0.195 0.000 2.207 117 Y HA -0.185 4.365 4.550 -0.000 0.000 0.287 117 Y C 2.499 178.355 175.900 -0.072 0.000 1.156 117 Y CA 1.932 59.823 58.100 -0.349 0.000 1.182 117 Y CB -0.175 37.669 38.460 -1.027 0.000 0.979 117 Y HN 0.839 nan 8.280 nan 0.000 0.521 118 E N -0.061 120.284 120.200 0.242 0.000 2.482 118 E HA -0.072 4.278 4.350 0.000 0.000 0.196 118 E C 0.890 177.555 176.600 0.108 0.000 1.047 118 E CA 1.436 57.976 56.400 0.232 0.000 0.869 118 E CB -0.723 29.090 29.700 0.189 0.000 0.836 118 E HN 0.535 nan 8.360 nan 0.000 0.520 119 T N -1.930 112.668 114.554 0.074 0.000 3.040 119 T HA 0.278 4.628 4.350 0.000 0.000 0.266 119 T C 0.563 175.283 174.700 0.034 0.000 1.005 119 T CA -0.409 61.719 62.100 0.047 0.000 0.906 119 T CB 0.139 69.026 68.868 0.032 0.000 1.082 119 T HN -0.072 nan 8.240 nan 0.000 0.531 120 V N 2.506 122.436 119.914 0.026 0.000 2.450 120 V HA 0.270 4.390 4.120 0.000 0.000 0.281 120 V C 0.020 176.105 176.094 -0.014 0.000 1.019 120 V CA 0.160 62.445 62.300 -0.024 0.000 1.062 120 V CB 0.443 32.187 31.823 -0.132 0.000 0.979 120 V HN 0.550 nan 8.190 nan 0.000 0.477 121 Q N 3.389 123.196 119.800 0.012 0.000 2.285 121 Q HA 0.439 4.779 4.340 0.000 0.000 0.269 121 Q C -0.152 175.875 176.000 0.045 0.000 1.030 121 Q CA -0.615 55.205 55.803 0.029 0.000 0.788 121 Q CB 2.134 30.891 28.738 0.031 0.000 1.266 121 Q HN 0.887 nan 8.270 nan 0.000 0.438 122 T N -0.244 114.342 114.554 0.054 0.000 2.849 122 T HA 0.430 4.780 4.350 0.000 0.000 0.284 122 T C 1.339 176.066 174.700 0.045 0.000 1.004 122 T CA 0.019 62.156 62.100 0.062 0.000 1.021 122 T CB 1.243 70.154 68.868 0.071 0.000 1.013 122 T HN 0.673 nan 8.240 nan 0.000 0.527 123 A N 1.673 124.517 122.820 0.041 0.000 1.927 123 A HA -0.200 4.120 4.320 0.000 0.000 0.220 123 A C 1.907 179.508 177.584 0.027 0.000 1.185 123 A CA 2.143 54.199 52.037 0.031 0.000 0.639 123 A CB -1.278 17.738 19.000 0.027 0.000 0.820 123 A HN 1.009 nan 8.150 nan 0.000 0.451 124 D N -2.114 118.303 120.400 0.028 0.000 2.378 124 D HA 0.227 4.867 4.640 0.000 0.000 0.222 124 D C 1.240 177.555 176.300 0.025 0.000 0.980 124 D CA 1.220 55.234 54.000 0.023 0.000 0.907 124 D CB -0.719 40.094 40.800 0.021 0.000 0.899 124 D HN 1.012 nan 8.370 nan 0.000 0.527 125 G N -0.700 108.117 108.800 0.029 0.000 2.175 125 G HA2 -0.155 3.805 3.960 0.000 0.000 0.244 125 G HA3 -0.155 3.805 3.960 0.000 0.000 0.244 125 G C 0.507 175.426 174.900 0.032 0.000 0.982 125 G CA 0.189 45.307 45.100 0.029 0.000 0.641 125 G HN 0.828 nan 8.290 nan 0.000 0.527 126 A N -0.165 122.675 122.820 0.033 0.000 2.425 126 A HA 0.698 5.018 4.320 0.000 0.000 0.242 126 A C 0.442 178.050 177.584 0.040 0.000 1.077 126 A CA 0.323 52.382 52.037 0.036 0.000 0.781 126 A CB 0.351 19.374 19.000 0.037 0.000 1.020 126 A HN 0.953 nan 8.150 nan 0.000 0.494 127 L N 3.071 124.320 121.223 0.042 0.000 2.387 127 L HA 0.299 4.639 4.340 0.000 0.000 0.259 127 L C -1.572 175.323 176.870 0.042 0.000 1.050 127 L CA -1.397 53.469 54.840 0.042 0.000 0.922 127 L CB 1.698 43.790 42.059 0.055 0.000 1.280 127 L HN 0.582 nan 8.230 nan 0.000 0.449 128 P HA -0.091 nan 4.420 nan 0.000 0.223 128 P C 1.288 178.594 177.300 0.010 0.000 1.151 128 P CA 1.003 64.127 63.100 0.041 0.000 0.787 128 P CB 0.480 32.233 31.700 0.089 0.000 0.788 129 L N -1.580 119.619 121.223 -0.040 0.000 2.298 129 L HA 0.087 4.427 4.340 0.000 0.000 0.209 129 L C 2.606 179.537 176.870 0.101 0.000 1.084 129 L CA 0.378 55.160 54.840 -0.098 0.000 0.816 129 L CB -0.647 41.220 42.059 -0.320 0.000 0.967 129 L HN -0.068 nan 8.230 nan 0.000 0.460 130 L N 0.325 121.659 121.223 0.184 0.000 2.072 130 L HA -0.119 4.221 4.340 0.000 0.000 0.205 130 L C 2.818 179.758 176.870 0.118 0.000 1.079 130 L CA 1.223 56.195 54.840 0.221 0.000 0.752 130 L CB -0.301 41.852 42.059 0.157 0.000 0.906 130 L HN 0.251 nan 8.230 nan 0.000 0.436 131 A N 1.215 124.087 122.820 0.088 0.000 1.896 131 A HA -0.222 4.098 4.320 0.000 0.000 0.220 131 A C -0.276 177.353 177.584 0.076 0.000 1.206 131 A CA 2.390 54.471 52.037 0.073 0.000 0.647 131 A CB -2.132 16.906 19.000 0.064 0.000 0.828 131 A HN 0.390 nan 8.150 nan 0.000 0.455 132 P HA -0.124 nan 4.420 nan 0.000 0.218 132 P C 1.495 178.842 177.300 0.078 0.000 1.149 132 P CA 1.154 64.299 63.100 0.075 0.000 0.817 132 P CB -0.174 31.567 31.700 0.068 0.000 0.785 133 M N -0.945 118.705 119.600 0.085 0.000 2.288 133 M HA 0.000 4.480 4.480 0.000 0.000 0.266 133 M C 1.986 178.296 176.300 0.017 0.000 1.072 133 M CA 1.346 56.674 55.300 0.048 0.000 1.132 133 M CB -1.767 30.829 32.600 -0.007 0.000 1.386 133 M HN -0.111 nan 8.290 nan 0.000 0.432 134 S N 0.672 116.386 115.700 0.024 0.000 2.399 134 S HA -0.132 4.338 4.470 0.000 0.000 0.231 134 S C 1.795 176.422 174.600 0.045 0.000 1.022 134 S CA 1.099 59.315 58.200 0.027 0.000 0.983 134 S CB -0.200 63.023 63.200 0.039 0.000 0.803 134 S HN 0.522 nan 8.310 nan 0.000 0.480 135 E N 0.682 120.919 120.200 0.063 0.000 2.031 135 E HA -0.114 4.236 4.350 0.000 0.000 0.193 135 E C 2.154 178.782 176.600 0.048 0.000 0.994 135 E CA 1.315 57.757 56.400 0.068 0.000 0.800 135 E CB -0.276 29.473 29.700 0.082 0.000 0.752 135 E HN 0.250 nan 8.360 nan 0.000 0.447 136 V N 1.438 121.382 119.914 0.051 0.000 2.295 136 V HA -0.298 3.822 4.120 0.000 0.000 0.246 136 V C 2.330 178.448 176.094 0.040 0.000 1.049 136 V CA 1.970 64.300 62.300 0.049 0.000 1.024 136 V CB -0.789 31.073 31.823 0.064 0.000 0.648 136 V HN 0.343 nan 8.190 nan 0.000 0.447 137 A N 0.421 123.261 122.820 0.034 0.000 1.902 137 A HA -0.081 4.239 4.320 0.000 0.000 0.217 137 A C 2.427 180.016 177.584 0.008 0.000 1.181 137 A CA 1.960 54.012 52.037 0.026 0.000 0.623 137 A CB -1.282 17.721 19.000 0.005 0.000 0.818 137 A HN 0.533 nan 8.150 nan 0.000 0.443 138 G N -0.440 108.363 108.800 0.004 0.000 2.446 138 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 138 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 138 G C 1.782 176.664 174.900 -0.030 0.000 1.168 138 G CA 0.958 46.050 45.100 -0.012 0.000 0.771 138 G HN 0.579 nan 8.290 nan 0.000 0.551 139 R N -0.298 120.190 120.500 -0.020 0.000 2.092 139 R HA 0.145 4.485 4.340 0.000 0.000 0.231 139 R C 2.647 178.934 176.300 -0.022 0.000 1.119 139 R CA 0.659 56.742 56.100 -0.028 0.000 0.970 139 R CB -0.473 29.818 30.300 -0.016 0.000 0.864 139 R HN 0.303 nan 8.270 nan 0.000 0.440 140 L N 0.397 121.619 121.223 -0.002 0.000 2.042 140 L HA -0.190 4.150 4.340 0.000 0.000 0.210 140 L C 2.673 179.521 176.870 -0.037 0.000 1.076 140 L CA 1.252 56.095 54.840 0.004 0.000 0.749 140 L CB -0.553 41.539 42.059 0.055 0.000 0.893 140 L HN 0.264 nan 8.230 nan 0.000 0.432 141 A N -0.144 122.647 122.820 -0.049 0.000 1.940 141 A HA -0.240 4.080 4.320 0.000 0.000 0.219 141 A C 2.486 180.010 177.584 -0.100 0.000 1.176 141 A CA 1.914 53.894 52.037 -0.095 0.000 0.631 141 A CB -0.693 18.267 19.000 -0.067 0.000 0.814 141 A HN 0.449 nan 8.150 nan 0.000 0.446 142 A N -1.195 121.583 122.820 -0.071 0.000 1.898 142 A HA -0.167 4.153 4.320 0.000 0.000 0.216 142 A C 2.165 179.721 177.584 -0.047 0.000 1.181 142 A CA 1.723 53.721 52.037 -0.064 0.000 0.620 142 A CB -0.538 18.423 19.000 -0.065 0.000 0.819 142 A HN 0.629 nan 8.150 nan 0.000 0.442 143 Q N -0.311 119.465 119.800 -0.040 0.000 1.993 143 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 143 Q C 2.230 178.229 176.000 -0.001 0.000 0.984 143 Q CA 2.687 58.478 55.803 -0.020 0.000 0.837 143 Q CB -0.361 28.362 28.738 -0.024 0.000 0.902 143 Q HN 0.694 nan 8.270 nan 0.000 0.423 144 V N -2.270 117.618 119.914 -0.045 0.000 2.427 144 V HA -0.055 4.065 4.120 0.000 0.000 0.248 144 V C 2.007 178.120 176.094 0.032 0.000 1.051 144 V CA 2.077 64.359 62.300 -0.030 0.000 1.048 144 V CB -1.562 30.097 31.823 -0.274 0.000 0.666 144 V HN 0.433 nan 8.190 nan 0.000 0.456 145 G N 0.247 108.995 108.800 -0.086 0.000 2.476 145 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 145 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 145 G C 1.770 176.687 174.900 0.028 0.000 1.164 145 G CA 1.586 46.663 45.100 -0.039 0.000 0.768 145 G HN 0.961 nan 8.290 nan 0.000 0.560 146 A N -0.258 122.576 122.820 0.024 0.000 1.902 146 A HA -0.045 4.275 4.320 0.000 0.000 0.217 146 A C 2.241 179.852 177.584 0.045 0.000 1.181 146 A CA 1.742 53.794 52.037 0.024 0.000 0.623 146 A CB -0.670 18.342 19.000 0.020 0.000 0.818 146 A HN 0.463 nan 8.150 nan 0.000 0.443 147 Y N 0.094 120.360 120.300 -0.057 0.000 2.181 147 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 147 Y C 2.370 178.166 175.900 -0.174 0.000 1.146 147 Y CA 2.154 60.179 58.100 -0.124 0.000 1.164 147 Y CB -0.217 38.141 38.460 -0.170 0.000 0.982 147 Y HN 0.496 nan 8.280 nan 0.000 0.515 148 H N -1.088 118.034 119.070 0.087 0.000 2.556 148 H HA -0.017 4.539 4.556 -0.000 0.000 0.268 148 H C 1.571 176.882 175.328 -0.029 0.000 0.996 148 H CA 0.489 56.559 56.048 0.037 0.000 1.157 148 H CB 0.334 30.155 29.762 0.099 0.000 1.355 148 H HN 0.294 nan 8.280 nan 0.000 0.597 149 L N 0.493 121.725 121.223 0.015 0.000 2.492 149 L HA 0.084 4.424 4.340 0.000 0.000 0.223 149 L C 0.823 177.656 176.870 -0.062 0.000 1.132 149 L CA 0.602 55.433 54.840 -0.015 0.000 0.850 149 L CB -0.377 41.670 42.059 -0.021 0.000 0.966 149 L HN 0.114 nan 8.230 nan 0.000 0.454 150 M N -0.857 118.662 119.600 -0.136 0.000 2.245 150 M HA 0.031 4.511 4.480 0.000 0.000 0.344 150 M C 1.576 177.809 176.300 -0.112 0.000 1.170 150 M CA 0.195 55.398 55.300 -0.162 0.000 1.135 150 M CB 0.544 32.966 32.600 -0.296 0.000 1.574 150 M HN 0.003 nan 8.290 nan 0.000 0.452 151 R N 0.888 121.340 120.500 -0.080 0.000 2.105 151 R HA -0.123 4.217 4.340 0.000 0.000 0.239 151 R C 1.783 178.053 176.300 -0.049 0.000 1.135 151 R CA 1.696 57.767 56.100 -0.048 0.000 0.967 151 R CB -0.401 29.877 30.300 -0.037 0.000 0.861 151 R HN 0.793 nan 8.270 nan 0.000 0.442 152 T N 0.933 115.439 114.554 -0.080 0.000 2.848 152 T HA -0.137 4.213 4.350 0.000 0.000 0.269 152 T C 1.280 175.940 174.700 -0.066 0.000 1.081 152 T CA 1.249 63.300 62.100 -0.081 0.000 1.125 152 T CB -0.002 68.793 68.868 -0.121 0.000 0.848 152 T HN 0.246 nan 8.240 nan 0.000 0.503 153 Q N -1.071 118.683 119.800 -0.076 0.000 2.194 153 Q HA 0.345 4.685 4.340 0.000 0.000 0.214 153 Q C 1.559 177.604 176.000 0.075 0.000 0.838 153 Q CA 0.558 56.358 55.803 -0.005 0.000 0.972 153 Q CB 1.054 29.740 28.738 -0.086 0.000 1.131 153 Q HN 0.566 nan 8.270 nan 0.000 0.498 154 G N 0.212 109.034 108.800 0.038 0.000 2.194 154 G HA2 -0.232 3.728 3.960 0.000 0.000 0.236 154 G HA3 -0.232 3.728 3.960 0.000 0.000 0.236 154 G C 0.561 175.486 174.900 0.042 0.000 0.987 154 G CA -0.125 45.005 45.100 0.050 0.000 0.635 154 G HN 0.565 nan 8.290 nan 0.000 0.520 155 G N -0.294 108.526 108.800 0.032 0.000 2.621 155 G HA2 0.526 4.486 3.960 0.000 0.000 0.271 155 G HA3 0.526 4.486 3.960 0.000 0.000 0.271 155 G C 0.933 175.832 174.900 -0.002 0.000 1.236 155 G CA 0.128 45.240 45.100 0.020 0.000 0.958 155 G HN 0.804 nan 8.290 nan 0.000 0.512 156 R N -0.665 119.832 120.500 -0.006 0.000 2.307 156 R HA 0.270 4.610 4.340 0.000 0.000 0.199 156 R C 1.306 177.595 176.300 -0.019 0.000 1.000 156 R CA 0.491 56.584 56.100 -0.011 0.000 1.023 156 R CB -0.010 30.284 30.300 -0.011 0.000 0.908 156 R HN 1.115 nan 8.270 nan 0.000 0.473 157 G N 0.900 109.683 108.800 -0.029 0.000 2.248 157 G HA2 -0.223 3.737 3.960 0.000 0.000 0.252 157 G HA3 -0.223 3.737 3.960 0.000 0.000 0.252 157 G C -0.096 174.784 174.900 -0.034 0.000 1.085 157 G CA 0.031 45.108 45.100 -0.037 0.000 0.845 157 G HN 0.453 nan 8.290 nan 0.000 0.494 158 V N -2.231 117.663 119.914 -0.034 0.000 2.628 158 V HA 0.892 5.012 4.120 0.000 0.000 0.306 158 V C 0.409 176.482 176.094 -0.035 0.000 1.045 158 V CA -1.670 60.611 62.300 -0.030 0.000 0.905 158 V CB 2.020 33.828 31.823 -0.025 0.000 0.997 158 V HN 0.920 nan 8.190 nan 0.000 0.436 159 L N 5.934 127.138 121.223 -0.032 0.000 2.331 159 L HA 0.356 4.696 4.340 0.000 0.000 0.278 159 L C 1.381 178.234 176.870 -0.027 0.000 1.106 159 L CA 0.133 54.954 54.840 -0.031 0.000 0.824 159 L CB 1.091 43.133 42.059 -0.027 0.000 1.142 159 L HN 0.845 nan 8.230 nan 0.000 0.443 160 M N 3.554 123.137 119.600 -0.027 0.000 2.270 160 M HA -0.237 4.243 4.480 0.000 0.000 0.254 160 M C 1.528 177.812 176.300 -0.028 0.000 1.072 160 M CA 2.441 57.724 55.300 -0.028 0.000 1.077 160 M CB -1.694 30.890 32.600 -0.027 0.000 1.288 160 M HN 0.861 nan 8.290 nan 0.000 0.424 161 G N -1.693 107.092 108.800 -0.025 0.000 3.088 161 G HA2 0.406 4.365 3.960 0.000 0.000 0.217 161 G HA3 0.406 4.365 3.960 0.000 0.000 0.217 161 G C 0.826 175.715 174.900 -0.018 0.000 1.159 161 G CA 0.626 45.712 45.100 -0.023 0.000 0.760 161 G HN 0.883 nan 8.290 nan 0.000 0.550 162 G N -0.764 108.025 108.800 -0.018 0.000 2.682 162 G HA2 0.096 4.056 3.960 0.000 0.000 0.256 162 G HA3 0.096 4.056 3.960 0.000 0.000 0.256 162 G C 0.011 174.904 174.900 -0.012 0.000 1.333 162 G CA 0.492 45.583 45.100 -0.015 0.000 0.904 162 G HN 1.508 nan 8.290 nan 0.000 0.569 163 V N -4.116 115.792 119.914 -0.010 0.000 3.130 163 V HA 0.841 4.961 4.120 0.000 0.000 0.310 163 V C -2.565 173.525 176.094 -0.006 0.000 1.158 163 V CA -2.032 60.263 62.300 -0.008 0.000 1.029 163 V CB 1.701 33.518 31.823 -0.009 0.000 1.057 163 V HN 0.817 nan 8.190 nan 0.000 0.436 164 P HA 0.328 nan 4.420 nan 0.000 0.260 164 P C 0.928 178.226 177.300 -0.003 0.000 1.172 164 P CA 2.012 65.110 63.100 -0.003 0.000 0.760 164 P CB 0.428 32.127 31.700 -0.002 0.000 0.773 165 G N 1.178 109.977 108.800 -0.002 0.000 2.194 165 G HA2 -0.164 3.796 3.960 0.000 0.000 0.236 165 G HA3 -0.164 3.796 3.960 0.000 0.000 0.236 165 G C -0.132 174.766 174.900 -0.003 0.000 0.987 165 G CA -0.132 44.967 45.100 -0.002 0.000 0.635 165 G HN 0.562 nan 8.290 nan 0.000 0.520 166 V N 1.933 121.844 119.914 -0.004 0.000 2.709 166 V HA 0.529 4.649 4.120 0.000 0.000 0.308 166 V C 0.380 176.470 176.094 -0.006 0.000 1.062 166 V CA -0.671 61.626 62.300 -0.006 0.000 0.901 166 V CB 1.908 33.727 31.823 -0.008 0.000 1.003 166 V HN 0.553 nan 8.190 nan 0.000 0.425 167 E N 6.312 126.509 120.200 -0.006 0.000 2.392 167 E HA 0.263 4.613 4.350 0.000 0.000 0.264 167 E C -2.397 174.198 176.600 -0.009 0.000 1.024 167 E CA -1.102 55.295 56.400 -0.005 0.000 0.903 167 E CB 0.983 30.680 29.700 -0.004 0.000 0.963 167 E HN 0.423 nan 8.360 nan 0.000 0.432 168 P HA 0.143 nan 4.420 nan 0.000 0.279 168 P C -0.716 176.574 177.300 -0.017 0.000 1.282 168 P CA -0.505 62.587 63.100 -0.015 0.000 0.788 168 P CB 0.482 32.172 31.700 -0.016 0.000 1.139 169 A N 0.097 122.903 122.820 -0.023 0.000 2.386 169 A HA 0.156 4.476 4.320 0.000 0.000 0.248 169 A C 0.242 177.811 177.584 -0.025 0.000 1.082 169 A CA -0.009 52.012 52.037 -0.025 0.000 0.789 169 A CB -0.421 18.561 19.000 -0.030 0.000 1.025 169 A HN 0.535 nan 8.150 nan 0.000 0.490 170 D N 1.484 121.869 120.400 -0.025 0.000 2.392 170 D HA 0.446 5.086 4.640 0.000 0.000 0.228 170 D C -1.216 175.065 176.300 -0.033 0.000 1.074 170 D CA 0.041 54.028 54.000 -0.022 0.000 0.838 170 D CB 1.308 42.097 40.800 -0.018 0.000 1.067 170 D HN 0.135 nan 8.370 nan 0.000 0.511 171 V N 4.138 124.030 119.914 -0.037 0.000 2.417 171 V HA 0.331 4.451 4.120 0.000 0.000 0.291 171 V C 0.249 176.318 176.094 -0.042 0.000 1.024 171 V CA -0.850 61.422 62.300 -0.048 0.000 0.861 171 V CB 1.733 33.519 31.823 -0.062 0.000 0.985 171 V HN 0.421 nan 8.190 nan 0.000 0.436 172 V N 4.395 124.285 119.914 -0.041 0.000 2.495 172 V HA 0.819 4.939 4.120 0.000 0.000 0.298 172 V C -0.715 175.366 176.094 -0.021 0.000 1.031 172 V CA -0.464 61.818 62.300 -0.029 0.000 0.871 172 V CB 1.891 33.698 31.823 -0.027 0.000 0.988 172 V HN 0.501 nan 8.190 nan 0.000 0.432 173 V N 6.829 126.734 119.914 -0.015 0.000 2.409 173 V HA 0.521 4.641 4.120 0.000 0.000 0.291 173 V C -0.107 175.994 176.094 0.011 0.000 1.020 173 V CA -0.340 61.957 62.300 -0.005 0.000 0.848 173 V CB 1.497 33.306 31.823 -0.023 0.000 0.990 173 V HN 0.863 nan 8.190 nan 0.000 0.430 174 I N 4.470 125.056 120.570 0.026 0.000 2.312 174 I HA 0.743 4.913 4.170 0.000 0.000 0.290 174 I C 0.690 176.814 176.117 0.012 0.000 1.008 174 I CA 0.038 61.352 61.300 0.024 0.000 1.226 174 I CB 1.325 39.356 38.000 0.051 0.000 1.371 174 I HN 0.849 nan 8.210 nan 0.000 0.468 175 G N 4.499 113.305 108.800 0.009 0.000 3.444 175 G HA2 0.157 4.117 3.960 0.000 0.000 0.685 175 G HA3 0.157 4.117 3.960 0.000 0.000 0.685 175 G C -0.323 174.600 174.900 0.037 0.000 1.145 175 G CA -0.381 44.728 45.100 0.015 0.000 0.973 175 G HN 0.947 nan 8.290 nan 0.000 0.525 176 A N 1.788 124.638 122.820 0.051 0.000 2.827 176 A HA 0.786 5.106 4.320 0.000 0.000 0.300 176 A C 1.387 179.028 177.584 0.095 0.000 1.237 176 A CA 1.116 53.205 52.037 0.086 0.000 0.964 176 A CB -0.160 18.892 19.000 0.087 0.000 1.143 176 A HN 2.032 nan 8.150 nan 0.000 0.554 177 G N -0.826 108.023 108.800 0.081 0.000 2.531 177 G HA2 0.350 4.310 3.960 0.000 0.000 0.253 177 G HA3 0.350 4.310 3.960 0.000 0.000 0.253 177 G C 1.021 175.994 174.900 0.122 0.000 1.439 177 G CA 0.679 45.826 45.100 0.077 0.000 1.056 177 G HN 0.176 nan 8.290 nan 0.000 0.555 178 T N 0.960 115.578 114.554 0.105 0.000 2.635 178 T HA -0.167 4.183 4.350 0.000 0.000 0.267 178 T C 2.728 177.522 174.700 0.157 0.000 1.040 178 T CA 2.242 64.430 62.100 0.147 0.000 1.156 178 T CB -0.563 68.366 68.868 0.102 0.000 0.863 178 T HN 0.583 nan 8.240 nan 0.000 0.430 179 A N 1.339 124.213 122.820 0.090 0.000 1.873 179 A HA 0.165 4.485 4.320 0.000 0.000 0.215 179 A C 2.666 180.279 177.584 0.048 0.000 1.186 179 A CA 1.814 53.883 52.037 0.054 0.000 0.616 179 A CB -1.346 17.665 19.000 0.018 0.000 0.823 179 A HN 0.525 nan 8.150 nan 0.000 0.442 180 G N -1.666 107.172 108.800 0.063 0.000 2.408 180 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 180 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 180 G C 1.541 176.484 174.900 0.072 0.000 1.150 180 G CA 1.206 46.336 45.100 0.049 0.000 0.776 180 G HN 0.635 nan 8.290 nan 0.000 0.542 181 Y N 1.962 122.282 120.300 0.033 0.000 2.165 181 Y HA -0.139 4.411 4.550 0.000 0.000 0.286 181 Y C 2.423 178.362 175.900 0.065 0.000 1.155 181 Y CA 2.168 60.308 58.100 0.066 0.000 1.164 181 Y CB -0.498 38.018 38.460 0.095 0.000 0.978 181 Y HN 0.244 nan 8.280 nan 0.000 0.513 182 N N 0.197 118.786 118.700 -0.185 0.000 2.171 182 N HA -0.082 4.658 4.740 0.000 0.000 0.184 182 N C 2.023 177.414 175.510 -0.198 0.000 1.021 182 N CA 1.353 54.237 53.050 -0.277 0.000 0.854 182 N CB -0.438 38.016 38.487 -0.055 0.000 0.994 182 N HN 0.503 nan 8.380 nan 0.000 0.426 183 A N 0.811 123.561 122.820 -0.117 0.000 1.902 183 A HA -0.043 4.277 4.320 0.000 0.000 0.217 183 A C 2.264 179.763 177.584 -0.142 0.000 1.181 183 A CA 1.831 53.807 52.037 -0.102 0.000 0.623 183 A CB -1.059 17.902 19.000 -0.065 0.000 0.818 183 A HN 0.334 nan 8.150 nan 0.000 0.443 184 A N -0.203 122.515 122.820 -0.170 0.000 1.902 184 A HA -0.166 4.154 4.320 0.000 0.000 0.217 184 A C 2.234 179.625 177.584 -0.321 0.000 1.181 184 A CA 1.895 53.797 52.037 -0.225 0.000 0.623 184 A CB -0.498 18.376 19.000 -0.210 0.000 0.818 184 A HN 0.595 nan 8.150 nan 0.000 0.443 185 R N -0.428 119.860 120.500 -0.353 0.000 2.073 185 R HA -0.117 4.223 4.340 0.000 0.000 0.234 185 R C 1.786 177.985 176.300 -0.169 0.000 1.134 185 R CA 1.937 57.868 56.100 -0.281 0.000 0.952 185 R CB -0.300 29.816 30.300 -0.307 0.000 0.850 185 R HN 0.423 nan 8.270 nan 0.000 0.433 186 I N 1.065 121.545 120.570 -0.151 0.000 2.286 186 I HA -0.094 4.076 4.170 0.000 0.000 0.245 186 I C 2.562 178.623 176.117 -0.094 0.000 1.104 186 I CA 1.351 62.594 61.300 -0.095 0.000 1.397 186 I CB -1.669 36.285 38.000 -0.076 0.000 1.072 186 I HN 0.312 nan 8.210 nan 0.000 0.417 187 A N 1.244 123.995 122.820 -0.115 0.000 1.892 187 A HA -0.310 4.010 4.320 0.000 0.000 0.218 187 A C 2.208 179.722 177.584 -0.116 0.000 1.188 187 A CA 2.513 54.486 52.037 -0.106 0.000 0.631 187 A CB -1.184 17.748 19.000 -0.113 0.000 0.822 187 A HN 0.490 nan 8.150 nan 0.000 0.447 188 N N -0.260 118.340 118.700 -0.167 0.000 2.104 188 N HA -0.076 4.664 4.740 0.000 0.000 0.190 188 N C 1.721 177.173 175.510 -0.096 0.000 1.024 188 N CA 1.915 54.861 53.050 -0.173 0.000 0.853 188 N CB -0.573 37.737 38.487 -0.294 0.000 1.008 188 N HN 0.337 nan 8.380 nan 0.000 0.424 189 G N -0.312 108.445 108.800 -0.071 0.000 2.470 189 G HA2 -0.181 3.779 3.960 0.000 0.000 0.220 189 G HA3 -0.181 3.779 3.960 0.000 0.000 0.220 189 G C 1.260 176.143 174.900 -0.029 0.000 1.121 189 G CA 0.530 45.612 45.100 -0.029 0.000 0.766 189 G HN 0.344 nan 8.290 nan 0.000 0.553 190 M N 0.096 119.671 119.600 -0.041 0.000 2.561 190 M HA 0.244 4.724 4.480 0.000 0.000 0.238 190 M C 1.710 177.990 176.300 -0.033 0.000 1.131 190 M CA 0.670 55.951 55.300 -0.033 0.000 1.046 190 M CB 0.615 33.195 32.600 -0.033 0.000 1.532 190 M HN 0.334 nan 8.290 nan 0.000 0.497 191 G N 0.728 109.503 108.800 -0.042 0.000 2.144 191 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 191 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 191 G C 0.124 174.997 174.900 -0.045 0.000 0.988 191 G CA -0.028 45.049 45.100 -0.038 0.000 0.659 191 G HN 0.646 nan 8.290 nan 0.000 0.522 192 A N -0.068 122.717 122.820 -0.059 0.000 2.332 192 A HA 0.767 5.087 4.320 0.000 0.000 0.258 192 A C 0.812 178.352 177.584 -0.073 0.000 1.087 192 A CA 0.998 53.000 52.037 -0.059 0.000 0.802 192 A CB 0.646 19.608 19.000 -0.064 0.000 1.042 192 A HN 1.588 nan 8.150 nan 0.000 0.489 193 T N 0.819 115.342 114.554 -0.052 0.000 2.780 193 T HA 0.501 4.851 4.350 0.000 0.000 0.294 193 T C -0.599 174.061 174.700 -0.067 0.000 0.949 193 T CA -0.366 61.702 62.100 -0.054 0.000 1.074 193 T CB -0.218 68.664 68.868 0.023 0.000 0.910 193 T HN 0.556 nan 8.240 nan 0.000 0.501 194 V N 5.565 125.392 119.914 -0.145 0.000 2.448 194 V HA 0.528 4.648 4.120 0.000 0.000 0.295 194 V C 0.230 176.261 176.094 -0.105 0.000 1.025 194 V CA -0.782 61.435 62.300 -0.139 0.000 0.859 194 V CB 2.061 33.759 31.823 -0.209 0.000 0.988 194 V HN 1.053 nan 8.190 nan 0.000 0.431 195 T N 4.143 118.685 114.554 -0.021 0.000 2.812 195 T HA 0.571 4.921 4.350 0.000 0.000 0.282 195 T C -0.633 174.070 174.700 0.006 0.000 0.990 195 T CA -0.390 61.733 62.100 0.037 0.000 0.960 195 T CB 1.716 70.625 68.868 0.067 0.000 0.948 195 T HN 0.621 nan 8.240 nan 0.000 0.438 196 V N 4.962 124.887 119.914 0.018 0.000 2.628 196 V HA 0.823 4.943 4.120 0.000 0.000 0.306 196 V C -1.646 174.469 176.094 0.034 0.000 1.045 196 V CA -0.891 61.420 62.300 0.018 0.000 0.905 196 V CB 1.280 33.112 31.823 0.014 0.000 0.997 196 V HN 0.741 nan 8.190 nan 0.000 0.436 197 L N 5.994 127.228 121.223 0.018 0.000 2.346 197 L HA 0.792 5.132 4.340 0.000 0.000 0.276 197 L C -0.358 176.503 176.870 -0.014 0.000 1.006 197 L CA -0.041 54.799 54.840 0.001 0.000 0.817 197 L CB 1.815 43.863 42.059 -0.018 0.000 1.272 197 L HN 0.754 nan 8.230 nan 0.000 0.421 198 D N 0.603 120.979 120.400 -0.040 0.000 2.623 198 D HA 0.345 4.985 4.640 0.000 0.000 0.241 198 D C 0.328 176.542 176.300 -0.142 0.000 1.241 198 D CA -0.435 53.535 54.000 -0.049 0.000 0.788 198 D CB 2.226 43.035 40.800 0.015 0.000 1.413 198 D HN 0.485 nan 8.370 nan 0.000 0.429 199 I N -0.744 119.748 120.570 -0.131 0.000 3.226 199 I HA 0.233 4.403 4.170 0.000 0.000 0.277 199 I C 0.492 176.674 176.117 0.108 0.000 1.243 199 I CA 0.044 61.254 61.300 -0.149 0.000 1.459 199 I CB -0.111 37.837 38.000 -0.085 0.000 1.093 199 I HN 0.059 nan 8.210 nan 0.000 0.453 200 N N 1.815 120.566 118.700 0.085 0.000 2.439 200 N HA 0.358 5.098 4.740 0.000 0.000 0.249 200 N C 0.921 176.510 175.510 0.132 0.000 1.003 200 N CA -0.308 52.808 53.050 0.110 0.000 0.942 200 N CB 0.947 39.475 38.487 0.068 0.000 1.115 200 N HN 0.169 nan 8.380 nan 0.000 0.505 201 I N 2.046 122.711 120.570 0.159 0.000 2.394 201 I HA -0.202 3.968 4.170 0.000 0.000 0.251 201 I C 1.236 177.408 176.117 0.091 0.000 1.136 201 I CA 0.709 62.094 61.300 0.141 0.000 1.425 201 I CB -0.058 38.003 38.000 0.102 0.000 1.079 201 I HN 0.628 nan 8.210 nan 0.000 0.425 202 D N 1.034 121.476 120.400 0.070 0.000 2.178 202 D HA -0.163 4.477 4.640 0.000 0.000 0.202 202 D C 2.113 178.442 176.300 0.049 0.000 0.974 202 D CA 1.149 55.179 54.000 0.050 0.000 0.841 202 D CB 0.004 40.826 40.800 0.037 0.000 0.953 202 D HN 0.142 nan 8.370 nan 0.000 0.478 203 K N 0.355 120.788 120.400 0.056 0.000 2.097 203 K HA 0.011 4.331 4.320 0.000 0.000 0.205 203 K C 2.175 178.820 176.600 0.074 0.000 1.050 203 K CA 0.404 56.724 56.287 0.054 0.000 0.938 203 K CB -0.208 32.326 32.500 0.056 0.000 0.718 203 K HN 0.124 nan 8.250 nan 0.000 0.442 204 L N -0.160 121.115 121.223 0.087 0.000 2.093 204 L HA -0.130 4.210 4.340 0.000 0.000 0.208 204 L C 2.413 179.340 176.870 0.095 0.000 1.085 204 L CA 1.119 56.020 54.840 0.101 0.000 0.755 204 L CB -0.339 41.790 42.059 0.116 0.000 0.904 204 L HN 0.144 nan 8.230 nan 0.000 0.435 205 R N -0.061 120.484 120.500 0.076 0.000 2.081 205 R HA -0.186 4.154 4.340 0.000 0.000 0.235 205 R C 2.373 178.708 176.300 0.058 0.000 1.131 205 R CA 1.532 57.670 56.100 0.063 0.000 0.960 205 R CB -0.211 30.116 30.300 0.045 0.000 0.856 205 R HN 0.421 nan 8.270 nan 0.000 0.436 206 Q N 0.086 119.914 119.800 0.046 0.000 2.096 206 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 206 Q C 2.028 178.068 176.000 0.068 0.000 0.982 206 Q CA 1.344 57.163 55.803 0.026 0.000 0.850 206 Q CB -0.043 28.690 28.738 -0.009 0.000 0.901 206 Q HN 0.147 nan 8.270 nan 0.000 0.422 207 L N 0.458 121.760 121.223 0.131 0.000 2.093 207 L HA -0.178 4.162 4.340 0.000 0.000 0.208 207 L C 1.790 178.827 176.870 0.278 0.000 1.085 207 L CA 1.787 56.785 54.840 0.264 0.000 0.755 207 L CB -0.384 41.826 42.059 0.252 0.000 0.904 207 L HN 0.223 nan 8.230 nan 0.000 0.435 208 D N -1.109 119.395 120.400 0.173 0.000 2.178 208 D HA -0.145 4.495 4.640 0.000 0.000 0.202 208 D C 2.135 178.512 176.300 0.128 0.000 0.974 208 D CA 1.150 55.242 54.000 0.152 0.000 0.841 208 D CB 0.196 41.062 40.800 0.110 0.000 0.953 208 D HN 0.291 nan 8.370 nan 0.000 0.478 209 A N 0.151 123.023 122.820 0.086 0.000 1.898 209 A HA -0.077 4.243 4.320 0.000 0.000 0.214 209 A C 2.152 179.738 177.584 0.005 0.000 1.183 209 A CA 1.326 53.386 52.037 0.039 0.000 0.622 209 A CB -0.678 18.330 19.000 0.013 0.000 0.824 209 A HN 0.323 nan 8.150 nan 0.000 0.444 210 E N -1.373 118.811 120.200 -0.027 0.000 2.153 210 E HA -0.135 4.215 4.350 0.000 0.000 0.194 210 E C 0.271 176.642 176.600 -0.381 0.000 0.988 210 E CA 0.979 57.239 56.400 -0.234 0.000 0.811 210 E CB -0.081 29.415 29.700 -0.339 0.000 0.746 210 E HN 0.646 nan 8.360 nan 0.000 0.466 211 F N -0.847 119.134 119.950 0.051 0.000 2.708 211 F HA 0.218 4.745 4.527 0.000 0.000 0.300 211 F C 1.080 176.893 175.800 0.022 0.000 1.118 211 F CA -0.689 57.331 58.000 0.033 0.000 1.307 211 F CB -0.055 38.959 39.000 0.023 0.000 0.986 211 F HN 0.068 nan 8.300 nan 0.000 0.522 212 C N 0.792 120.173 119.300 0.136 0.000 0.205 212 C HA -0.349 4.111 4.460 0.000 0.000 0.018 212 C C 2.795 177.862 174.990 0.129 0.000 0.178 212 C CA 1.365 60.446 59.018 0.106 0.000 0.501 212 C CB -1.122 26.662 27.740 0.074 0.000 3.212 212 C HN 0.698 nan 8.230 nan 0.000 1.118 213 G N -0.430 108.436 108.800 0.110 0.000 2.813 213 G HA2 0.015 3.975 3.960 0.000 0.000 0.209 213 G HA3 0.015 3.975 3.960 0.000 0.000 0.209 213 G C 1.365 176.317 174.900 0.087 0.000 1.150 213 G CA 0.910 46.081 45.100 0.119 0.000 0.785 213 G HN 0.789 nan 8.290 nan 0.000 0.535 214 R N -0.252 120.286 120.500 0.063 0.000 2.073 214 R HA 0.058 4.398 4.340 0.000 0.000 0.234 214 R C 0.497 176.621 176.300 -0.294 0.000 1.134 214 R CA 0.661 56.725 56.100 -0.059 0.000 0.952 214 R CB -0.200 30.107 30.300 0.011 0.000 0.850 214 R HN 0.275 nan 8.270 nan 0.000 0.433 215 I N 2.388 122.811 120.570 -0.244 0.000 2.312 215 I HA 0.067 4.237 4.170 0.000 0.000 0.291 215 I C -0.261 175.747 176.117 -0.181 0.000 1.031 215 I CA -0.604 60.484 61.300 -0.352 0.000 1.293 215 I CB 0.941 38.675 38.000 -0.444 0.000 1.403 215 I HN 0.185 nan 8.210 nan 0.000 0.484 216 H N 4.316 123.370 119.070 -0.026 0.000 2.815 216 H HA 0.214 4.770 4.556 -0.000 0.000 0.350 216 H C 0.296 175.632 175.328 0.014 0.000 1.080 216 H CA -0.253 55.797 56.048 0.003 0.000 1.433 216 H CB 0.593 30.354 29.762 -0.002 0.000 1.432 216 H HN 0.531 nan 8.280 nan 0.000 0.592 217 T N 0.780 115.435 114.554 0.169 0.000 2.841 217 T HA 0.682 5.032 4.350 0.000 0.000 0.283 217 T C 0.017 174.787 174.700 0.116 0.000 1.000 217 T CA -1.142 61.030 62.100 0.120 0.000 0.977 217 T CB 2.217 71.154 68.868 0.115 0.000 0.979 217 T HN 0.449 nan 8.240 nan 0.000 0.446 218 R N 1.274 121.835 120.500 0.103 0.000 2.628 218 R HA 0.487 4.827 4.340 0.000 0.000 0.288 218 R C -1.606 174.772 176.300 0.129 0.000 0.980 218 R CA -0.933 55.234 56.100 0.112 0.000 0.891 218 R CB 1.313 31.660 30.300 0.079 0.000 1.188 218 R HN 0.775 nan 8.270 nan 0.000 0.450 219 Y N 2.137 122.468 120.300 0.052 0.000 2.632 219 Y HA 0.033 4.583 4.550 0.000 0.000 0.329 219 Y C 0.443 176.376 175.900 0.054 0.000 1.174 219 Y CA 0.691 58.821 58.100 0.050 0.000 1.469 219 Y CB 0.979 39.467 38.460 0.047 0.000 1.242 219 Y HN 0.531 nan 8.280 nan 0.000 0.540 220 S N 5.377 120.725 115.700 -0.587 0.000 4.139 220 S HA 0.181 4.651 4.470 0.000 0.000 0.215 220 S C -0.302 174.083 174.600 -0.360 0.000 1.390 220 S CA -0.214 57.769 58.200 -0.362 0.000 0.885 220 S CB -1.430 61.605 63.200 -0.275 0.000 1.560 220 S HN 0.715 nan 8.310 nan 0.000 0.449 221 S N 2.275 117.888 115.700 -0.144 0.000 2.687 221 S HA 0.723 5.193 4.470 0.000 0.000 0.283 221 S C 1.541 176.170 174.600 0.048 0.000 1.170 221 S CA -0.389 57.820 58.200 0.014 0.000 1.008 221 S CB 1.285 64.595 63.200 0.184 0.000 1.026 221 S HN 0.557 nan 8.310 nan 0.000 0.541 222 A N 0.763 123.626 122.820 0.071 0.000 1.917 222 A HA -0.123 4.197 4.320 0.000 0.000 0.219 222 A C 1.922 179.558 177.584 0.085 0.000 1.182 222 A CA 2.035 54.112 52.037 0.067 0.000 0.633 222 A CB -1.562 17.483 19.000 0.074 0.000 0.819 222 A HN 1.063 nan 8.150 nan 0.000 0.448 223 Y N 0.252 120.561 120.300 0.015 0.000 2.145 223 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 223 Y C 2.340 178.246 175.900 0.009 0.000 1.145 223 Y CA 2.332 60.439 58.100 0.012 0.000 1.148 223 Y CB -0.248 38.224 38.460 0.020 0.000 0.981 223 Y HN 0.360 nan 8.280 nan 0.000 0.507 224 E N 0.079 120.330 120.200 0.086 0.000 2.106 224 E HA -0.154 4.196 4.350 0.000 0.000 0.192 224 E C 1.976 178.535 176.600 -0.069 0.000 0.984 224 E CA 1.068 57.475 56.400 0.012 0.000 0.806 224 E CB -0.546 29.230 29.700 0.127 0.000 0.750 224 E HN 0.474 nan 8.360 nan 0.000 0.458 225 L N 1.007 122.203 121.223 -0.045 0.000 2.027 225 L HA -0.105 4.235 4.340 0.000 0.000 0.206 225 L C 1.810 178.634 176.870 -0.078 0.000 1.074 225 L CA 1.872 56.684 54.840 -0.047 0.000 0.745 225 L CB -0.492 41.553 42.059 -0.022 0.000 0.898 225 L HN 0.125 nan 8.230 nan 0.000 0.433 226 E N -0.693 119.444 120.200 -0.106 0.000 2.058 226 E HA -0.192 4.158 4.350 0.000 0.000 0.194 226 E C 2.046 178.540 176.600 -0.177 0.000 0.997 226 E CA 1.047 57.369 56.400 -0.130 0.000 0.801 226 E CB -0.531 29.084 29.700 -0.141 0.000 0.746 226 E HN 0.676 nan 8.360 nan 0.000 0.450 227 G N 1.150 109.784 108.800 -0.276 0.000 2.446 227 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 227 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 227 G C 1.662 176.473 174.900 -0.147 0.000 1.168 227 G CA 1.127 46.070 45.100 -0.263 0.000 0.771 227 G HN 0.367 nan 8.290 nan 0.000 0.551 228 A N -0.124 122.627 122.820 -0.115 0.000 1.872 228 A HA 0.155 4.475 4.320 0.000 0.000 0.214 228 A C 2.589 180.132 177.584 -0.067 0.000 1.187 228 A CA 1.713 53.708 52.037 -0.071 0.000 0.614 228 A CB -0.635 18.337 19.000 -0.047 0.000 0.826 228 A HN 0.257 nan 8.150 nan 0.000 0.442 229 V N 0.207 120.077 119.914 -0.074 0.000 2.490 229 V HA -0.245 3.875 4.120 0.000 0.000 0.250 229 V C 2.432 178.483 176.094 -0.073 0.000 1.061 229 V CA 2.226 64.480 62.300 -0.078 0.000 1.064 229 V CB -0.632 31.142 31.823 -0.082 0.000 0.670 229 V HN 0.522 nan 8.190 nan 0.000 0.461 230 K N -0.193 120.165 120.400 -0.070 0.000 2.103 230 K HA -0.133 4.187 4.320 0.000 0.000 0.207 230 K C 2.226 178.799 176.600 -0.045 0.000 1.048 230 K CA 1.368 57.623 56.287 -0.053 0.000 0.930 230 K CB -0.144 32.316 32.500 -0.067 0.000 0.716 230 K HN 0.376 nan 8.250 nan 0.000 0.444 231 R N -0.021 120.448 120.500 -0.051 0.000 2.297 231 R HA 0.147 4.487 4.340 0.000 0.000 0.197 231 R C 0.208 176.485 176.300 -0.038 0.000 0.943 231 R CA -0.176 55.899 56.100 -0.041 0.000 1.038 231 R CB 0.463 30.740 30.300 -0.040 0.000 0.957 231 R HN 0.038 nan 8.270 nan 0.000 0.484 232 A N 1.032 123.823 122.820 -0.048 0.000 2.388 232 A HA 0.084 4.404 4.320 0.000 0.000 0.257 232 A C 0.211 177.765 177.584 -0.051 0.000 1.095 232 A CA -0.442 51.564 52.037 -0.051 0.000 0.791 232 A CB 0.485 19.445 19.000 -0.066 0.000 1.029 232 A HN 0.070 nan 8.150 nan 0.000 0.489 233 D N 0.494 120.867 120.400 -0.045 0.000 2.213 233 D HA 0.065 4.705 4.640 0.000 0.000 0.205 233 D C 0.139 176.407 176.300 -0.055 0.000 0.961 233 D CA 1.060 55.034 54.000 -0.043 0.000 0.853 233 D CB 0.262 41.042 40.800 -0.034 0.000 0.967 233 D HN 0.379 nan 8.370 nan 0.000 0.496 234 L N 1.166 122.351 121.223 -0.063 0.000 2.438 234 L HA 0.331 4.671 4.340 0.000 0.000 0.270 234 L C -1.624 175.196 176.870 -0.083 0.000 0.972 234 L CA -0.540 54.256 54.840 -0.073 0.000 0.831 234 L CB 2.572 44.596 42.059 -0.058 0.000 1.273 234 L HN -0.350 nan 8.230 nan 0.000 0.405 235 V N 5.766 125.611 119.914 -0.114 0.000 2.487 235 V HA 0.495 4.615 4.120 0.000 0.000 0.298 235 V C -0.152 175.935 176.094 -0.012 0.000 1.028 235 V CA -0.382 61.858 62.300 -0.100 0.000 0.860 235 V CB 1.994 33.680 31.823 -0.228 0.000 0.991 235 V HN 0.528 nan 8.190 nan 0.000 0.427 236 I N 3.829 124.424 120.570 0.041 0.000 2.382 236 I HA 0.571 4.741 4.170 0.000 0.000 0.286 236 I C 0.747 176.929 176.117 0.110 0.000 1.002 236 I CA -0.288 61.055 61.300 0.071 0.000 1.135 236 I CB 1.832 39.831 38.000 -0.002 0.000 1.288 236 I HN 0.718 nan 8.210 nan 0.000 0.448 237 G N 4.471 113.337 108.800 0.111 0.000 2.329 237 G HA2 0.581 4.541 3.960 0.000 0.000 0.309 237 G HA3 0.581 4.541 3.960 0.000 0.000 0.309 237 G C 0.020 174.846 174.900 -0.124 0.000 1.110 237 G CA -0.301 44.761 45.100 -0.064 0.000 0.923 237 G HN 0.768 nan 8.290 nan 0.000 0.430 238 A N 3.398 126.179 122.820 -0.065 0.000 2.795 238 A HA 0.566 4.886 4.320 0.000 0.000 0.282 238 A C -0.016 177.548 177.584 -0.034 0.000 0.964 238 A CA -0.215 51.793 52.037 -0.048 0.000 1.045 238 A CB 0.471 19.462 19.000 -0.015 0.000 1.174 238 A HN 0.573 nan 8.150 nan 0.000 0.493 239 V N 0.123 120.005 119.914 -0.053 0.000 2.644 239 V HA 0.811 4.931 4.120 0.000 0.000 0.295 239 V C 0.248 176.326 176.094 -0.027 0.000 1.053 239 V CA 0.261 62.542 62.300 -0.033 0.000 0.987 239 V CB 1.314 33.114 31.823 -0.037 0.000 1.006 239 V HN 0.905 nan 8.190 nan 0.000 0.472 240 L N 4.411 125.631 121.223 -0.006 0.000 2.505 240 L HA 0.885 5.225 4.340 0.000 0.000 0.259 240 L C -0.953 175.925 176.870 0.014 0.000 0.952 240 L CA -0.782 54.062 54.840 0.006 0.000 0.840 240 L CB 1.855 43.925 42.059 0.018 0.000 1.358 240 L HN 0.473 nan 8.230 nan 0.000 0.409 241 V N 2.405 122.329 119.914 0.017 0.000 2.378 241 V HA 0.465 4.585 4.120 0.000 0.000 0.288 241 V C -1.426 174.685 176.094 0.029 0.000 1.016 241 V CA -1.312 61.002 62.300 0.022 0.000 0.840 241 V CB 1.249 33.084 31.823 0.020 0.000 0.994 241 V HN 0.855 nan 8.190 nan 0.000 0.431 242 P HA -0.225 nan 4.420 nan 0.000 0.222 242 P C 1.370 178.697 177.300 0.044 0.000 1.159 242 P CA 2.216 65.340 63.100 0.040 0.000 0.920 242 P CB 0.220 31.942 31.700 0.037 0.000 0.793 243 G N -2.982 105.841 108.800 0.038 0.000 3.324 243 G HA2 0.457 4.417 3.960 0.000 0.000 0.251 243 G HA3 0.457 4.417 3.960 0.000 0.000 0.251 243 G C 0.296 175.220 174.900 0.040 0.000 1.072 243 G CA 0.453 45.577 45.100 0.039 0.000 0.787 243 G HN 0.504 nan 8.290 nan 0.000 0.537 244 A N 0.015 122.857 122.820 0.036 0.000 2.252 244 A HA 0.636 4.956 4.320 0.000 0.000 0.305 244 A C 1.293 178.895 177.584 0.030 0.000 1.097 244 A CA -0.360 51.695 52.037 0.030 0.000 0.849 244 A CB 1.029 20.044 19.000 0.024 0.000 1.142 244 A HN 0.106 nan 8.150 nan 0.000 0.499 245 K N -0.165 120.249 120.400 0.024 0.000 2.097 245 K HA 0.153 4.473 4.320 0.000 0.000 0.206 245 K C 0.287 176.891 176.600 0.008 0.000 1.049 245 K CA 1.358 57.656 56.287 0.019 0.000 0.933 245 K CB -0.271 32.239 32.500 0.016 0.000 0.717 245 K HN 1.827 nan 8.250 nan 0.000 0.442 246 A N 0.950 123.774 122.820 0.005 0.000 2.435 246 A HA -0.028 4.292 4.320 0.000 0.000 0.686 246 A C -2.718 174.863 177.584 -0.005 0.000 0.138 246 A CA -0.642 51.389 52.037 -0.009 0.000 0.025 246 A CB -1.282 17.699 19.000 -0.031 0.000 3.974 246 A HN 0.214 nan 8.150 nan 0.000 0.548 247 P HA 0.356 nan 4.420 nan 0.000 0.274 247 P C -0.776 176.535 177.300 0.019 0.000 1.231 247 P CA 0.003 63.111 63.100 0.012 0.000 0.790 247 P CB 0.665 32.373 31.700 0.012 0.000 0.951 248 K N 3.029 123.453 120.400 0.040 0.000 2.273 248 K HA 0.231 4.551 4.320 0.000 0.000 0.287 248 K C 0.866 177.516 176.600 0.083 0.000 1.089 248 K CA -0.259 56.070 56.287 0.070 0.000 0.909 248 K CB 0.577 33.125 32.500 0.079 0.000 1.123 248 K HN 0.489 nan 8.250 nan 0.000 0.473 249 L N 1.287 122.574 121.223 0.107 0.000 2.408 249 L HA 0.108 4.448 4.340 0.000 0.000 0.215 249 L C 0.398 177.346 176.870 0.129 0.000 1.081 249 L CA 0.195 55.095 54.840 0.100 0.000 0.840 249 L CB 0.528 42.637 42.059 0.083 0.000 1.002 249 L HN 0.108 nan 8.230 nan 0.000 0.468 250 V N 0.592 120.631 119.914 0.208 0.000 2.326 250 V HA 0.248 4.368 4.120 0.000 0.000 0.281 250 V C 0.248 176.448 176.094 0.177 0.000 1.015 250 V CA -0.674 61.727 62.300 0.168 0.000 0.823 250 V CB 1.255 33.155 31.823 0.128 0.000 1.009 250 V HN 0.261 nan 8.190 nan 0.000 0.436 251 S N 3.565 119.339 115.700 0.122 0.000 2.617 251 S HA 0.277 4.747 4.470 0.000 0.000 0.269 251 S C 0.970 175.646 174.600 0.127 0.000 1.292 251 S CA -0.512 57.761 58.200 0.122 0.000 1.010 251 S CB 1.003 64.257 63.200 0.089 0.000 0.944 251 S HN 0.570 nan 8.310 nan 0.000 0.536 252 N N 1.637 120.416 118.700 0.133 0.000 2.223 252 N HA -0.115 4.625 4.740 0.000 0.000 0.185 252 N C 2.030 177.583 175.510 0.072 0.000 1.016 252 N CA 1.665 54.804 53.050 0.148 0.000 0.863 252 N CB -0.837 37.748 38.487 0.163 0.000 0.983 252 N HN 0.839 nan 8.380 nan 0.000 0.429 253 S N 0.786 116.515 115.700 0.048 0.000 2.368 253 S HA -0.036 4.434 4.470 0.000 0.000 0.224 253 S C 2.057 176.697 174.600 0.065 0.000 1.029 253 S CA 0.399 58.599 58.200 0.000 0.000 0.988 253 S CB -0.705 62.529 63.200 0.057 0.000 0.838 253 S HN 0.264 nan 8.310 nan 0.000 0.462 254 L N 1.738 123.019 121.223 0.097 0.000 2.013 254 L HA -0.102 4.238 4.340 0.000 0.000 0.212 254 L C 2.816 179.720 176.870 0.058 0.000 1.073 254 L CA 2.226 57.128 54.840 0.104 0.000 0.753 254 L CB -0.574 41.515 42.059 0.050 0.000 0.890 254 L HN 0.471 nan 8.230 nan 0.000 0.432 255 V N -0.919 119.013 119.914 0.031 0.000 2.594 255 V HA -0.192 3.928 4.120 0.000 0.000 0.253 255 V C 2.433 178.488 176.094 -0.064 0.000 1.069 255 V CA 1.632 63.947 62.300 0.025 0.000 1.082 255 V CB -0.701 31.203 31.823 0.134 0.000 0.680 255 V HN 0.444 nan 8.190 nan 0.000 0.469 256 A N -0.600 122.059 122.820 -0.269 0.000 2.024 256 A HA -0.193 4.127 4.320 0.000 0.000 0.220 256 A C 1.912 179.223 177.584 -0.456 0.000 1.164 256 A CA 1.766 53.459 52.037 -0.572 0.000 0.643 256 A CB -0.834 17.614 19.000 -0.921 0.000 0.806 256 A HN 0.841 nan 8.150 nan 0.000 0.451 257 H N -1.440 117.561 119.070 -0.115 0.000 2.520 257 H HA 0.312 4.868 4.556 0.000 0.000 0.284 257 H C 0.140 175.432 175.328 -0.060 0.000 1.037 257 H CA -0.071 55.930 56.048 -0.078 0.000 1.168 257 H CB -0.134 29.586 29.762 -0.070 0.000 1.497 257 H HN 0.474 nan 8.280 nan 0.000 0.547 258 M N 0.783 120.391 119.600 0.013 0.000 2.368 258 M HA 0.195 4.675 4.480 0.000 0.000 0.311 258 M C 0.515 176.812 176.300 -0.005 0.000 1.168 258 M CA -0.459 54.840 55.300 -0.001 0.000 1.044 258 M CB 1.456 34.044 32.600 -0.021 0.000 1.506 258 M HN -0.118 nan 8.290 nan 0.000 0.475 259 K N 1.534 121.928 120.400 -0.010 0.000 2.524 259 K HA 0.076 4.396 4.320 0.000 0.000 0.279 259 K C -2.357 174.240 176.600 -0.004 0.000 0.993 259 K CA -0.970 55.312 56.287 -0.008 0.000 1.030 259 K CB -0.432 32.060 32.500 -0.013 0.000 0.891 259 K HN 0.236 nan 8.250 nan 0.000 0.488 260 P HA -0.047 nan 4.420 nan 0.000 0.265 260 P C 0.532 177.836 177.300 0.007 0.000 1.193 260 P CA 0.677 63.782 63.100 0.008 0.000 0.765 260 P CB 0.666 32.370 31.700 0.007 0.000 0.823 261 G N 1.592 110.401 108.800 0.015 0.000 2.179 261 G HA2 -0.178 3.782 3.960 0.000 0.000 0.260 261 G HA3 -0.178 3.782 3.960 0.000 0.000 0.260 261 G C 0.482 175.386 174.900 0.006 0.000 0.977 261 G CA -0.025 45.084 45.100 0.014 0.000 0.641 261 G HN 0.850 nan 8.290 nan 0.000 0.533 262 A N -0.621 122.196 122.820 -0.004 0.000 2.507 262 A HA 0.612 4.932 4.320 0.000 0.000 0.235 262 A C 0.755 178.320 177.584 -0.031 0.000 1.070 262 A CA 0.799 52.820 52.037 -0.027 0.000 0.768 262 A CB 0.970 19.943 19.000 -0.046 0.000 1.011 262 A HN 1.913 nan 8.150 nan 0.000 0.502 263 V N 3.471 123.352 119.914 -0.056 0.000 2.628 263 V HA 0.722 4.842 4.120 0.000 0.000 0.306 263 V C -0.924 175.070 176.094 -0.167 0.000 1.045 263 V CA -0.891 61.364 62.300 -0.076 0.000 0.905 263 V CB 1.459 33.273 31.823 -0.014 0.000 0.997 263 V HN 0.701 nan 8.190 nan 0.000 0.436 264 L N 6.593 127.653 121.223 -0.271 0.000 2.349 264 L HA 0.601 4.941 4.340 0.000 0.000 0.278 264 L C -0.798 175.967 176.870 -0.174 0.000 0.996 264 L CA -0.718 53.868 54.840 -0.423 0.000 0.825 264 L CB 1.764 43.151 42.059 -1.120 0.000 1.243 264 L HN 0.482 nan 8.230 nan 0.000 0.412 265 V N 2.048 121.976 119.914 0.024 0.000 2.357 265 V HA 0.254 4.374 4.120 0.000 0.000 0.284 265 V C -0.316 175.851 176.094 0.121 0.000 1.018 265 V CA -0.425 61.917 62.300 0.070 0.000 0.841 265 V CB 2.017 33.813 31.823 -0.044 0.000 0.991 265 V HN 0.609 nan 8.190 nan 0.000 0.437 266 D N 4.543 124.964 120.400 0.036 0.000 2.499 266 D HA 0.356 4.996 4.640 0.000 0.000 0.225 266 D C 1.032 177.229 176.300 -0.171 0.000 1.124 266 D CA -0.233 53.595 54.000 -0.285 0.000 0.938 266 D CB 0.953 41.482 40.800 -0.452 0.000 1.014 266 D HN 0.482 nan 8.370 nan 0.000 0.517 267 I N 1.544 122.030 120.570 -0.140 0.000 2.614 267 I HA -0.152 4.018 4.170 0.000 0.000 0.258 267 I C 1.963 177.997 176.117 -0.138 0.000 1.189 267 I CA 0.489 61.729 61.300 -0.099 0.000 1.462 267 I CB -0.008 37.950 38.000 -0.069 0.000 1.092 267 I HN 0.320 nan 8.210 nan 0.000 0.442 268 A N 0.464 123.167 122.820 -0.194 0.000 2.291 268 A HA 0.036 4.356 4.320 0.000 0.000 0.220 268 A C 1.967 179.447 177.584 -0.173 0.000 1.262 268 A CA 0.188 52.120 52.037 -0.175 0.000 0.867 268 A CB -0.558 18.333 19.000 -0.182 0.000 0.888 268 A HN 0.334 nan 8.150 nan 0.000 0.487 269 I N 0.939 121.407 120.570 -0.170 0.000 2.179 269 I HA -0.138 4.032 4.170 0.000 0.000 0.242 269 I C 0.926 176.947 176.117 -0.159 0.000 1.088 269 I CA 1.062 62.281 61.300 -0.136 0.000 1.357 269 I CB -0.322 37.622 38.000 -0.094 0.000 1.051 269 I HN 0.541 nan 8.210 nan 0.000 0.409 270 D N -0.084 120.169 120.400 -0.245 0.000 2.390 270 D HA -0.022 4.618 4.640 0.000 0.000 0.236 270 D C 0.824 176.958 176.300 -0.277 0.000 1.189 270 D CA 0.128 53.876 54.000 -0.421 0.000 0.887 270 D CB 0.331 40.615 40.800 -0.859 0.000 1.198 270 D HN 0.271 nan 8.370 nan 0.000 0.444 271 Q N -0.363 119.334 119.800 -0.171 0.000 2.258 271 Q HA -0.200 4.140 4.340 0.000 0.000 0.167 271 Q C 1.154 177.135 176.000 -0.032 0.000 0.586 271 Q CA 3.136 58.926 55.803 -0.022 0.000 1.398 271 Q CB -1.579 27.156 28.738 -0.004 0.000 1.415 271 Q HN 1.375 nan 8.270 nan 0.000 0.903 272 G N -2.588 106.178 108.800 -0.056 0.000 2.428 272 G HA2 0.323 4.283 3.960 0.000 0.000 0.199 272 G HA3 0.323 4.283 3.960 0.000 0.000 0.199 272 G C 0.949 175.826 174.900 -0.039 0.000 1.005 272 G CA 0.457 45.537 45.100 -0.032 0.000 0.671 272 G HN 1.623 nan 8.290 nan 0.000 0.485 273 G N -1.561 107.189 108.800 -0.083 0.000 2.895 273 G HA2 0.241 4.201 3.960 0.000 0.000 0.686 273 G HA3 0.241 4.201 3.960 0.000 0.000 0.686 273 G C 0.924 175.738 174.900 -0.143 0.000 1.108 273 G CA 0.643 45.666 45.100 -0.128 0.000 0.761 273 G HN 2.061 nan 8.290 nan 0.000 0.611 274 C N 0.638 119.750 119.300 -0.313 0.000 3.183 274 C HA 0.709 5.169 4.460 0.000 0.000 0.285 274 C C 0.904 175.857 174.990 -0.062 0.000 1.313 274 C CA -0.999 57.898 59.018 -0.201 0.000 1.711 274 C CB -1.621 25.994 27.740 -0.207 0.000 2.135 274 C HN 0.576 nan 8.230 nan 0.000 0.651 275 F N 1.712 121.703 119.950 0.067 0.000 2.422 275 F HA 0.392 4.919 4.527 -0.000 0.000 0.333 275 F C 1.735 177.646 175.800 0.185 0.000 1.095 275 F CA -0.706 57.373 58.000 0.131 0.000 1.038 275 F CB 0.941 40.040 39.000 0.165 0.000 1.156 275 F HN 0.129 nan 8.300 nan 0.000 0.483 276 E N 2.243 122.664 120.200 0.367 0.000 2.085 276 E HA -0.148 4.202 4.350 0.000 0.000 0.194 276 E C 2.062 178.803 176.600 0.235 0.000 0.994 276 E CA 1.410 57.950 56.400 0.234 0.000 0.801 276 E CB -0.195 29.610 29.700 0.175 0.000 0.743 276 E HN 0.944 nan 8.360 nan 0.000 0.453 277 G N 0.324 109.311 108.800 0.311 0.000 2.848 277 G HA2 -0.029 3.931 3.960 0.000 0.000 0.208 277 G HA3 -0.029 3.931 3.960 0.000 0.000 0.208 277 G C 0.408 175.483 174.900 0.292 0.000 1.152 277 G CA 0.078 45.269 45.100 0.150 0.000 0.789 277 G HN 0.111 nan 8.290 nan 0.000 0.531 278 S N -0.107 115.906 115.700 0.521 0.000 2.579 278 S HA 0.498 4.968 4.470 0.000 0.000 0.275 278 S C 0.268 175.046 174.600 0.297 0.000 1.345 278 S CA -0.108 58.412 58.200 0.534 0.000 1.031 278 S CB 1.426 64.839 63.200 0.355 0.000 0.892 278 S HN 0.449 nan 8.310 nan 0.000 0.529 279 R N 1.257 121.941 120.500 0.307 0.000 2.579 279 R HA 0.290 4.630 4.340 0.000 0.000 0.260 279 R C -3.399 172.968 176.300 0.112 0.000 1.103 279 R CA -1.837 54.325 56.100 0.104 0.000 0.942 279 R CB 1.503 31.749 30.300 -0.091 0.000 1.251 279 R HN 0.337 nan 8.270 nan 0.000 0.450 280 P HA 0.069 nan 4.420 nan 0.000 0.267 280 P C -0.540 176.757 177.300 -0.005 0.000 1.209 280 P CA 0.196 63.293 63.100 -0.005 0.000 0.763 280 P CB 0.963 32.642 31.700 -0.034 0.000 0.816 281 T N -0.410 114.132 114.554 -0.021 0.000 2.883 281 T HA 0.804 5.154 4.350 0.000 0.000 0.284 281 T C -0.073 174.558 174.700 -0.115 0.000 1.041 281 T CA -0.639 61.439 62.100 -0.036 0.000 1.007 281 T CB 1.347 70.224 68.868 0.015 0.000 1.220 281 T HN 0.408 nan 8.240 nan 0.000 0.552 282 T N -2.113 112.385 114.554 -0.094 0.000 2.926 282 T HA 0.455 4.805 4.350 0.000 0.000 0.289 282 T C 0.334 174.951 174.700 -0.138 0.000 1.054 282 T CA -0.879 61.160 62.100 -0.100 0.000 1.015 282 T CB 0.896 69.772 68.868 0.014 0.000 1.167 282 T HN 0.565 nan 8.240 nan 0.000 0.526 283 Y N 0.286 120.578 120.300 -0.014 0.000 2.384 283 Y HA -0.123 4.427 4.550 -0.000 0.000 0.289 283 Y C 2.150 178.036 175.900 -0.023 0.000 1.152 283 Y CA 1.123 59.227 58.100 0.006 0.000 1.258 283 Y CB -0.069 38.433 38.460 0.069 0.000 0.979 283 Y HN 0.651 nan 8.280 nan 0.000 0.549 284 D N -1.598 118.849 120.400 0.077 0.000 2.149 284 D HA -0.089 4.551 4.640 0.000 0.000 0.201 284 D C 0.325 176.379 176.300 -0.410 0.000 0.972 284 D CA 1.375 55.295 54.000 -0.134 0.000 0.835 284 D CB -0.058 40.667 40.800 -0.125 0.000 0.966 284 D HN 0.394 nan 8.370 nan 0.000 0.476 285 H N -0.308 118.786 119.070 0.039 0.000 2.448 285 H HA 0.165 4.721 4.556 -0.000 0.000 0.237 285 H C -1.704 173.610 175.328 -0.023 0.000 1.391 285 H CA -1.119 54.947 56.048 0.029 0.000 1.477 285 H CB 1.857 31.635 29.762 0.026 0.000 1.520 285 H HN 0.065 nan 8.280 nan 0.000 0.502 286 P HA -0.092 nan 4.420 nan 0.000 0.220 286 P C 0.851 177.972 177.300 -0.299 0.000 1.152 286 P CA 0.934 63.854 63.100 -0.300 0.000 0.812 286 P CB 0.500 31.967 31.700 -0.389 0.000 0.792 287 T N -2.107 112.403 114.554 -0.073 0.000 2.930 287 T HA 0.664 5.014 4.350 0.000 0.000 0.290 287 T C -0.563 174.222 174.700 0.142 0.000 1.052 287 T CA -0.802 61.263 62.100 -0.058 0.000 1.017 287 T CB 1.824 70.657 68.868 -0.059 0.000 1.137 287 T HN 0.095 nan 8.240 nan 0.000 0.511 288 F N -1.572 118.407 119.950 0.048 0.000 2.713 288 F HA 0.852 5.379 4.527 -0.000 0.000 0.311 288 F C -0.922 174.886 175.800 0.014 0.000 1.141 288 F CA -1.777 56.232 58.000 0.014 0.000 0.939 288 F CB 0.792 39.772 39.000 -0.034 0.000 1.325 288 F HN 0.877 nan 8.300 nan 0.000 0.453 289 A N 1.040 123.972 122.820 0.187 0.000 2.306 289 A HA 0.798 5.118 4.320 0.000 0.000 0.314 289 A C -1.280 176.308 177.584 0.007 0.000 1.164 289 A CA -0.762 51.306 52.037 0.053 0.000 0.822 289 A CB 1.200 20.229 19.000 0.047 0.000 1.130 289 A HN 1.001 nan 8.150 nan 0.000 0.496 290 V N 3.965 123.822 119.914 -0.095 0.000 2.462 290 V HA 0.338 4.458 4.120 0.000 0.000 0.288 290 V C -0.266 175.822 176.094 -0.009 0.000 1.020 290 V CA -0.479 61.715 62.300 -0.177 0.000 0.857 290 V CB 0.777 32.328 31.823 -0.453 0.000 1.013 290 V HN 1.030 nan 8.190 nan 0.000 0.431 291 H N 3.997 123.042 119.070 -0.041 0.000 2.604 291 H HA -0.182 4.374 4.556 -0.000 0.000 0.321 291 H C 0.856 176.174 175.328 -0.018 0.000 1.132 291 H CA 1.085 57.114 56.048 -0.033 0.000 1.129 291 H CB -0.821 28.914 29.762 -0.045 0.000 1.526 291 H HN 1.045 nan 8.280 nan 0.000 0.415 292 D N -2.552 117.895 120.400 0.078 0.000 2.792 292 D HA -0.154 4.486 4.640 0.000 0.000 0.192 292 D C 0.876 177.211 176.300 0.060 0.000 1.007 292 D CA 1.819 55.854 54.000 0.058 0.000 1.020 292 D CB -1.162 39.668 40.800 0.050 0.000 1.089 292 D HN 0.723 nan 8.370 nan 0.000 0.438 293 T N -1.814 112.792 114.554 0.086 0.000 2.936 293 T HA 0.628 4.978 4.350 0.000 0.000 0.282 293 T C -0.141 174.625 174.700 0.109 0.000 1.003 293 T CA -0.932 61.224 62.100 0.094 0.000 1.005 293 T CB 2.362 71.302 68.868 0.120 0.000 1.097 293 T HN 0.014 nan 8.240 nan 0.000 0.532 294 L N 1.395 122.675 121.223 0.096 0.000 2.305 294 L HA 0.582 4.922 4.340 0.000 0.000 0.284 294 L C -1.205 175.719 176.870 0.091 0.000 1.013 294 L CA -1.063 53.819 54.840 0.070 0.000 0.819 294 L CB 0.605 42.694 42.059 0.050 0.000 1.227 294 L HN 0.759 nan 8.230 nan 0.000 0.417 295 F N 4.030 123.754 119.950 -0.376 0.000 2.422 295 F HA 0.351 4.878 4.527 0.000 0.000 0.333 295 F C -0.793 174.787 175.800 -0.365 0.000 1.095 295 F CA -0.557 57.187 58.000 -0.427 0.000 1.038 295 F CB 1.411 39.900 39.000 -0.851 0.000 1.156 295 F HN 0.390 nan 8.300 nan 0.000 0.483 296 Y N 3.014 123.202 120.300 -0.186 0.000 2.326 296 Y HA 0.403 4.953 4.550 -0.000 0.000 0.331 296 Y C -0.662 175.188 175.900 -0.082 0.000 0.962 296 Y CA -0.811 57.190 58.100 -0.165 0.000 1.167 296 Y CB 1.141 39.480 38.460 -0.201 0.000 1.148 296 Y HN 0.639 nan 8.280 nan 0.000 0.463 297 C N 5.890 125.093 119.300 -0.162 0.000 3.025 297 C HA 0.274 4.734 4.460 0.000 0.000 0.240 297 C C -0.372 174.531 174.990 -0.144 0.000 2.061 297 C CA -0.876 58.125 59.018 -0.028 0.000 1.571 297 C CB -1.146 26.681 27.740 0.146 0.000 3.075 297 C HN 0.620 nan 8.230 nan 0.000 0.479 298 V N 2.857 122.585 119.914 -0.310 0.000 2.434 298 V HA 0.294 4.414 4.120 0.000 0.000 0.281 298 V C 1.186 177.164 176.094 -0.193 0.000 1.005 298 V CA 0.559 62.648 62.300 -0.352 0.000 1.089 298 V CB -0.270 31.177 31.823 -0.627 0.000 0.978 298 V HN 0.712 nan 8.190 nan 0.000 0.474 299 A N 4.686 127.409 122.820 -0.161 0.000 2.387 299 A HA 0.358 4.678 4.320 0.000 0.000 0.251 299 A C 1.203 178.715 177.584 -0.118 0.000 1.113 299 A CA 0.545 52.498 52.037 -0.140 0.000 0.794 299 A CB -0.359 18.567 19.000 -0.124 0.000 1.069 299 A HN 1.568 nan 8.150 nan 0.000 0.506 300 N N -1.989 116.662 118.700 -0.081 0.000 2.948 300 N HA -0.197 4.543 4.740 0.000 0.000 0.239 300 N C 0.650 176.219 175.510 0.098 0.000 0.954 300 N CA 1.792 54.847 53.050 0.009 0.000 0.941 300 N CB -1.814 36.672 38.487 -0.001 0.000 1.101 300 N HN 0.627 nan 8.380 nan 0.000 0.579 301 M N -0.109 119.527 119.600 0.060 0.000 2.082 301 M HA -0.123 4.357 4.480 0.000 0.000 0.258 301 M C -0.953 175.523 176.300 0.294 0.000 1.069 301 M CA 2.470 57.883 55.300 0.187 0.000 1.102 301 M CB -0.924 31.750 32.600 0.124 0.000 1.336 301 M HN 0.168 nan 8.290 nan 0.000 0.404 302 P HA -0.080 nan 4.420 nan 0.000 0.226 302 P C 0.774 178.190 177.300 0.192 0.000 1.146 302 P CA 1.395 64.591 63.100 0.160 0.000 0.773 302 P CB -0.284 31.484 31.700 0.115 0.000 0.772 303 A N 0.317 123.293 122.820 0.261 0.000 2.024 303 A HA -0.187 4.133 4.320 0.000 0.000 0.220 303 A C 2.228 179.968 177.584 0.260 0.000 1.164 303 A CA 2.095 54.300 52.037 0.280 0.000 0.643 303 A CB -1.410 17.773 19.000 0.306 0.000 0.806 303 A HN 0.369 nan 8.150 nan 0.000 0.451 304 S N -0.669 115.092 115.700 0.103 0.000 2.522 304 S HA 0.122 4.592 4.470 0.000 0.000 0.227 304 S C 0.658 175.204 174.600 -0.091 0.000 0.986 304 S CA 0.668 58.782 58.200 -0.143 0.000 0.929 304 S CB -0.480 62.425 63.200 -0.491 0.000 0.769 304 S HN 1.052 nan 8.310 nan 0.000 0.529 305 V N -1.775 118.143 119.914 0.007 0.000 2.572 305 V HA 0.480 4.600 4.120 0.000 0.000 0.274 305 V C -2.051 174.071 176.094 0.048 0.000 1.075 305 V CA -1.693 60.607 62.300 0.001 0.000 1.237 305 V CB 0.656 32.485 31.823 0.010 0.000 1.517 305 V HN 0.027 nan 8.190 nan 0.000 0.616 306 P HA -0.126 nan 4.420 nan 0.000 0.218 306 P C 1.457 178.831 177.300 0.123 0.000 1.149 306 P CA 1.262 64.424 63.100 0.103 0.000 0.817 306 P CB 0.543 32.313 31.700 0.116 0.000 0.785 307 K N -0.380 120.081 120.400 0.103 0.000 2.211 307 K HA -0.077 4.243 4.320 0.000 0.000 0.204 307 K C 1.886 178.611 176.600 0.208 0.000 1.047 307 K CA 1.776 58.161 56.287 0.164 0.000 0.935 307 K CB -0.577 31.960 32.500 0.062 0.000 0.728 307 K HN 0.115 nan 8.250 nan 0.000 0.452 308 T N -1.149 113.487 114.554 0.137 0.000 2.925 308 T HA -0.058 4.292 4.350 0.000 0.000 0.245 308 T C 1.851 176.651 174.700 0.166 0.000 1.025 308 T CA 1.118 63.296 62.100 0.130 0.000 1.149 308 T CB -0.146 68.765 68.868 0.073 0.000 0.866 308 T HN 0.358 nan 8.240 nan 0.000 0.437 309 S N 1.290 117.070 115.700 0.133 0.000 2.414 309 S HA -0.074 4.396 4.470 0.000 0.000 0.227 309 S C 2.150 176.807 174.600 0.094 0.000 1.022 309 S CA 1.079 59.349 58.200 0.115 0.000 0.958 309 S CB -1.045 62.221 63.200 0.111 0.000 0.797 309 S HN 0.345 nan 8.310 nan 0.000 0.493 310 T N 1.472 116.064 114.554 0.065 0.000 2.684 310 T HA -0.063 4.287 4.350 0.000 0.000 0.267 310 T C 1.381 175.972 174.700 -0.182 0.000 1.036 310 T CA 1.817 63.874 62.100 -0.072 0.000 1.148 310 T CB -0.567 68.207 68.868 -0.156 0.000 0.863 310 T HN 0.565 nan 8.240 nan 0.000 0.436 311 Y N 1.334 121.656 120.300 0.036 0.000 2.200 311 Y HA 0.040 4.590 4.550 -0.000 0.000 0.290 311 Y C 2.737 178.650 175.900 0.022 0.000 1.137 311 Y CA 0.699 58.814 58.100 0.025 0.000 1.163 311 Y CB -0.812 37.658 38.460 0.016 0.000 0.988 311 Y HN 0.181 nan 8.280 nan 0.000 0.518 312 A N -0.105 122.814 122.820 0.165 0.000 1.902 312 A HA -0.191 4.129 4.320 0.000 0.000 0.217 312 A C 2.193 179.809 177.584 0.054 0.000 1.181 312 A CA 1.757 53.857 52.037 0.104 0.000 0.623 312 A CB -1.062 17.996 19.000 0.096 0.000 0.818 312 A HN 0.438 nan 8.150 nan 0.000 0.443 313 L N 0.293 121.534 121.223 0.030 0.000 2.005 313 L HA -0.124 4.216 4.340 0.000 0.000 0.207 313 L C 2.808 179.618 176.870 -0.099 0.000 1.072 313 L CA 2.993 57.813 54.840 -0.034 0.000 0.744 313 L CB -0.905 41.145 42.059 -0.014 0.000 0.895 313 L HN 0.556 nan 8.230 nan 0.000 0.433 314 T N -3.545 110.962 114.554 -0.078 0.000 2.951 314 T HA -0.104 4.246 4.350 0.000 0.000 0.268 314 T C 1.810 176.499 174.700 -0.018 0.000 1.073 314 T CA 1.052 63.107 62.100 -0.075 0.000 1.134 314 T CB -0.672 68.148 68.868 -0.080 0.000 0.884 314 T HN 0.305 nan 8.240 nan 0.000 0.479 315 N N 2.308 121.020 118.700 0.021 0.000 2.149 315 N HA 0.008 4.748 4.740 0.000 0.000 0.188 315 N C 2.036 177.567 175.510 0.035 0.000 1.019 315 N CA 1.622 54.700 53.050 0.046 0.000 0.857 315 N CB -0.618 37.910 38.487 0.068 0.000 0.997 315 N HN 0.687 nan 8.380 nan 0.000 0.426 316 A N -0.120 122.709 122.820 0.014 0.000 1.943 316 A HA -0.012 4.308 4.320 0.000 0.000 0.213 316 A C 2.291 179.917 177.584 0.070 0.000 1.181 316 A CA 1.570 53.630 52.037 0.037 0.000 0.653 316 A CB -0.765 18.241 19.000 0.009 0.000 0.833 316 A HN 0.452 nan 8.150 nan 0.000 0.451 317 T N -3.115 111.406 114.554 -0.054 0.000 2.896 317 T HA -0.098 4.252 4.350 0.000 0.000 0.263 317 T C 1.875 176.656 174.700 0.136 0.000 1.050 317 T CA 1.374 63.441 62.100 -0.055 0.000 1.140 317 T CB -0.359 68.277 68.868 -0.387 0.000 0.877 317 T HN 0.081 nan 8.240 nan 0.000 0.457 318 M N 2.176 121.816 119.600 0.066 0.000 2.113 318 M HA -0.030 4.450 4.480 0.000 0.000 0.255 318 M C -0.643 175.697 176.300 0.066 0.000 1.073 318 M CA 1.320 56.661 55.300 0.069 0.000 1.091 318 M CB -2.365 30.260 32.600 0.042 0.000 1.309 318 M HN 0.237 nan 8.290 nan 0.000 0.407 319 P HA -0.145 nan 4.420 nan 0.000 0.219 319 P C 1.199 178.414 177.300 -0.142 0.000 1.146 319 P CA 1.371 64.409 63.100 -0.103 0.000 0.808 319 P CB -0.294 31.274 31.700 -0.221 0.000 0.779 320 Y N -1.507 118.833 120.300 0.066 0.000 2.337 320 Y HA -0.080 4.470 4.550 -0.000 0.000 0.293 320 Y C 2.378 178.336 175.900 0.097 0.000 1.123 320 Y CA 0.554 58.709 58.100 0.091 0.000 1.201 320 Y CB -1.171 37.415 38.460 0.210 0.000 1.011 320 Y HN -0.270 nan 8.280 nan 0.000 0.545 321 V N 0.256 120.355 119.914 0.308 0.000 2.343 321 V HA -0.297 3.823 4.120 0.000 0.000 0.247 321 V C 2.204 178.336 176.094 0.064 0.000 1.051 321 V CA 1.677 64.105 62.300 0.214 0.000 1.036 321 V CB -0.696 31.244 31.823 0.195 0.000 0.654 321 V HN 0.399 nan 8.190 nan 0.000 0.451 322 L N -0.604 120.644 121.223 0.041 0.000 2.046 322 L HA -0.176 4.164 4.340 0.000 0.000 0.208 322 L C 2.640 179.515 176.870 0.008 0.000 1.077 322 L CA 1.616 56.463 54.840 0.012 0.000 0.747 322 L CB -0.646 41.425 42.059 0.020 0.000 0.896 322 L HN 0.361 nan 8.230 nan 0.000 0.432 323 E N 0.182 120.363 120.200 -0.032 0.000 2.077 323 E HA -0.222 4.128 4.350 0.000 0.000 0.193 323 E C 2.366 178.934 176.600 -0.053 0.000 0.989 323 E CA 1.201 57.539 56.400 -0.103 0.000 0.800 323 E CB -0.123 29.475 29.700 -0.170 0.000 0.746 323 E HN 0.467 nan 8.360 nan 0.000 0.452 324 L N 0.368 121.569 121.223 -0.037 0.000 2.017 324 L HA -0.192 4.148 4.340 0.000 0.000 0.208 324 L C 2.602 179.461 176.870 -0.019 0.000 1.073 324 L CA 1.216 56.035 54.840 -0.035 0.000 0.745 324 L CB -0.426 41.580 42.059 -0.089 0.000 0.894 324 L HN 0.109 nan 8.230 nan 0.000 0.432 325 A N -0.422 122.344 122.820 -0.090 0.000 1.902 325 A HA -0.233 4.087 4.320 0.000 0.000 0.217 325 A C 1.876 179.393 177.584 -0.112 0.000 1.181 325 A CA 2.082 53.954 52.037 -0.276 0.000 0.623 325 A CB -0.523 18.095 19.000 -0.637 0.000 0.818 325 A HN 0.357 nan 8.150 nan 0.000 0.443 326 D N -1.427 119.035 120.400 0.104 0.000 2.183 326 D HA -0.041 4.599 4.640 0.000 0.000 0.203 326 D C 1.457 177.849 176.300 0.153 0.000 0.969 326 D CA 1.164 55.331 54.000 0.278 0.000 0.842 326 D CB -0.191 40.825 40.800 0.361 0.000 0.957 326 D HN 0.733 nan 8.370 nan 0.000 0.484 327 H N -1.474 117.600 119.070 0.006 0.000 2.986 327 H HA 0.390 4.946 4.556 -0.000 0.000 0.267 327 H C 0.986 176.276 175.328 -0.063 0.000 1.072 327 H CA 0.118 56.149 56.048 -0.028 0.000 1.202 327 H CB 1.313 31.049 29.762 -0.044 0.000 1.535 327 H HN 0.068 nan 8.280 nan 0.000 0.522 328 G N 1.721 110.563 108.800 0.070 0.000 2.819 328 G HA2 -0.274 3.686 3.960 0.000 0.000 0.682 328 G HA3 -0.274 3.686 3.960 0.000 0.000 0.682 328 G C 0.734 175.612 174.900 -0.036 0.000 1.481 328 G CA -0.039 45.063 45.100 0.004 0.000 0.904 328 G HN 0.529 nan 8.290 nan 0.000 0.563 329 W N 1.305 122.557 121.300 -0.081 0.000 2.354 329 W HA -0.040 4.620 4.660 0.000 0.000 0.315 329 W C 1.318 177.767 176.519 -0.116 0.000 1.206 329 W CA 1.045 58.314 57.345 -0.127 0.000 1.290 329 W CB -0.548 28.811 29.460 -0.167 0.000 1.152 329 W HN 0.855 nan 8.180 nan 0.000 0.489 330 R N 1.243 121.036 120.500 -1.177 0.000 2.340 330 R HA 0.511 4.851 4.340 0.000 0.000 0.300 330 R C 0.389 176.417 176.300 -0.453 0.000 1.069 330 R CA 0.612 56.161 56.100 -0.919 0.000 0.984 330 R CB 1.292 30.758 30.300 -1.389 0.000 1.003 330 R HN 0.305 nan 8.270 nan 0.000 0.459 331 A N 2.203 124.878 122.820 -0.241 0.000 1.961 331 A HA -0.254 4.066 4.320 0.000 0.000 0.208 331 A C 1.724 179.260 177.584 -0.080 0.000 0.616 331 A CA 0.612 52.577 52.037 -0.121 0.000 1.330 331 A CB -2.269 16.679 19.000 -0.088 0.000 1.360 331 A HN 1.008 nan 8.150 nan 0.000 0.699 332 A N -0.856 121.911 122.820 -0.088 0.000 1.877 332 A HA -0.040 4.280 4.320 0.000 0.000 0.216 332 A C 2.196 179.740 177.584 -0.066 0.000 1.186 332 A CA 2.473 54.445 52.037 -0.109 0.000 0.620 332 A CB -1.238 17.717 19.000 -0.075 0.000 0.822 332 A HN 1.426 nan 8.150 nan 0.000 0.443 333 C N -1.642 117.639 119.300 -0.031 0.000 2.464 333 C HA 0.098 4.558 4.460 0.000 0.000 0.278 333 C C 2.721 177.705 174.990 -0.011 0.000 1.375 333 C CA 0.801 59.824 59.018 0.007 0.000 1.761 333 C CB -1.266 26.522 27.740 0.079 0.000 1.944 333 C HN 0.655 nan 8.230 nan 0.000 0.509 334 R N 0.583 121.056 120.500 -0.045 0.000 2.090 334 R HA -0.074 4.266 4.340 0.000 0.000 0.228 334 R C 2.292 178.574 176.300 -0.030 0.000 1.110 334 R CA 1.296 57.373 56.100 -0.039 0.000 0.973 334 R CB -0.182 30.083 30.300 -0.059 0.000 0.869 334 R HN 0.369 nan 8.270 nan 0.000 0.440 335 S N 0.259 115.933 115.700 -0.044 0.000 2.387 335 S HA -0.032 4.438 4.470 0.000 0.000 0.226 335 S C 0.553 175.132 174.600 -0.036 0.000 1.026 335 S CA 0.615 58.786 58.200 -0.048 0.000 0.972 335 S CB 0.009 63.154 63.200 -0.093 0.000 0.814 335 S HN 0.241 nan 8.310 nan 0.000 0.477 336 N N 0.508 119.193 118.700 -0.024 0.000 2.626 336 N HA 0.313 5.053 4.740 0.000 0.000 0.249 336 N C -2.639 172.893 175.510 0.037 0.000 1.021 336 N CA -2.050 51.006 53.050 0.009 0.000 0.886 336 N CB 1.650 40.148 38.487 0.020 0.000 1.149 336 N HN -0.089 nan 8.380 nan 0.000 0.517 337 P HA -0.035 nan 4.420 nan 0.000 0.220 337 P C 0.932 178.263 177.300 0.052 0.000 1.148 337 P CA 0.829 63.951 63.100 0.037 0.000 0.803 337 P CB 0.385 32.103 31.700 0.030 0.000 0.782 338 A N -0.434 122.434 122.820 0.080 0.000 1.902 338 A HA -0.160 4.160 4.320 0.000 0.000 0.217 338 A C 2.239 179.863 177.584 0.067 0.000 1.181 338 A CA 1.258 53.349 52.037 0.091 0.000 0.623 338 A CB -1.589 17.506 19.000 0.158 0.000 0.818 338 A HN 0.120 nan 8.150 nan 0.000 0.443 339 L N -0.757 120.527 121.223 0.101 0.000 2.017 339 L HA -0.228 4.112 4.340 0.000 0.000 0.208 339 L C 3.111 179.992 176.870 0.019 0.000 1.073 339 L CA 1.204 56.072 54.840 0.047 0.000 0.745 339 L CB -0.519 41.582 42.059 0.070 0.000 0.894 339 L HN 0.468 nan 8.230 nan 0.000 0.432 340 A N -0.370 122.470 122.820 0.034 0.000 1.948 340 A HA -0.240 4.080 4.320 0.000 0.000 0.220 340 A C 2.169 179.770 177.584 0.027 0.000 1.177 340 A CA 1.640 53.698 52.037 0.036 0.000 0.636 340 A CB -0.367 18.656 19.000 0.038 0.000 0.815 340 A HN 0.299 nan 8.150 nan 0.000 0.449 341 K N -0.787 119.629 120.400 0.026 0.000 2.362 341 K HA -0.064 4.256 4.320 0.000 0.000 0.200 341 K C 1.797 178.407 176.600 0.017 0.000 1.046 341 K CA 0.988 57.288 56.287 0.023 0.000 0.952 341 K CB -0.399 32.117 32.500 0.026 0.000 0.753 341 K HN 0.500 nan 8.250 nan 0.000 0.466 342 G N 0.723 109.531 108.800 0.013 0.000 2.880 342 G HA2 0.007 3.967 3.960 0.000 0.000 0.209 342 G HA3 0.007 3.967 3.960 0.000 0.000 0.209 342 G C 0.593 175.487 174.900 -0.009 0.000 1.157 342 G CA -0.348 44.762 45.100 0.016 0.000 0.779 342 G HN 0.109 nan 8.290 nan 0.000 0.539 343 L N 1.799 123.009 121.223 -0.022 0.000 2.534 343 L HA 0.088 4.428 4.340 0.000 0.000 0.271 343 L C 1.090 177.932 176.870 -0.046 0.000 1.178 343 L CA -0.258 54.550 54.840 -0.053 0.000 0.907 343 L CB 1.264 43.307 42.059 -0.027 0.000 1.164 343 L HN 0.102 nan 8.230 nan 0.000 0.482 344 S N 0.516 116.174 115.700 -0.070 0.000 2.599 344 S HA 0.126 4.596 4.470 0.000 0.000 0.236 344 S C 0.400 174.967 174.600 -0.054 0.000 1.077 344 S CA -0.017 58.153 58.200 -0.050 0.000 0.906 344 S CB 0.931 64.103 63.200 -0.046 0.000 0.804 344 S HN 0.670 nan 8.310 nan 0.000 0.497 345 T N 1.523 116.026 114.554 -0.086 0.000 2.993 345 T HA 0.425 4.775 4.350 0.000 0.000 0.312 345 T C -1.896 172.756 174.700 -0.080 0.000 1.115 345 T CA -0.387 61.669 62.100 -0.074 0.000 1.027 345 T CB 1.486 70.308 68.868 -0.077 0.000 1.116 345 T HN 0.338 nan 8.240 nan 0.000 0.464 346 H N 2.384 121.348 119.070 -0.177 0.000 3.099 346 H HA 0.203 4.759 4.556 0.000 0.000 0.342 346 H C -0.565 174.708 175.328 -0.093 0.000 1.054 346 H CA -0.356 55.564 56.048 -0.214 0.000 1.328 346 H CB 1.130 30.725 29.762 -0.278 0.000 1.876 346 H HN 0.851 nan 8.280 nan 0.000 0.495 347 E N 2.966 122.873 120.200 -0.488 0.000 2.199 347 E HA -0.259 4.091 4.350 0.000 0.000 0.208 347 E C 1.023 177.545 176.600 -0.130 0.000 1.310 347 E CA 1.234 57.455 56.400 -0.299 0.000 0.709 347 E CB -1.235 28.224 29.700 -0.401 0.000 1.127 347 E HN 1.080 nan 8.360 nan 0.000 0.354 348 G N -1.653 107.096 108.800 -0.086 0.000 2.179 348 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 348 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 348 G C 0.254 175.129 174.900 -0.042 0.000 0.977 348 G CA 0.159 45.227 45.100 -0.054 0.000 0.641 348 G HN 0.993 nan 8.290 nan 0.000 0.533 349 A N -0.135 122.661 122.820 -0.040 0.000 2.290 349 A HA 0.784 5.104 4.320 0.000 0.000 0.310 349 A C -0.068 177.510 177.584 -0.010 0.000 1.202 349 A CA -0.496 51.534 52.037 -0.012 0.000 0.837 349 A CB 1.241 20.249 19.000 0.013 0.000 1.139 349 A HN 1.224 nan 8.150 nan 0.000 0.509 350 L N 3.218 124.436 121.223 -0.009 0.000 2.278 350 L HA 0.340 4.680 4.340 0.000 0.000 0.287 350 L C 0.338 177.209 176.870 0.001 0.000 1.072 350 L CA 0.207 55.041 54.840 -0.010 0.000 0.819 350 L CB 0.409 42.461 42.059 -0.011 0.000 1.176 350 L HN 0.724 nan 8.230 nan 0.000 0.435 351 L N 3.289 124.511 121.223 -0.001 0.000 2.628 351 L HA 0.260 4.600 4.340 0.000 0.000 0.229 351 L C 0.539 177.414 176.870 0.007 0.000 1.137 351 L CA 0.108 54.953 54.840 0.008 0.000 0.909 351 L CB -0.058 42.003 42.059 0.003 0.000 1.137 351 L HN 0.691 nan 8.230 nan 0.000 0.470 352 S N -0.307 115.395 115.700 0.004 0.000 2.596 352 S HA 0.163 4.633 4.470 0.000 0.000 0.318 352 S C 0.785 175.391 174.600 0.010 0.000 1.097 352 S CA -0.651 57.554 58.200 0.007 0.000 1.080 352 S CB 1.805 65.007 63.200 0.003 0.000 0.991 352 S HN 0.311 nan 8.310 nan 0.000 0.471 353 E N 4.069 124.277 120.200 0.013 0.000 2.077 353 E HA -0.134 4.216 4.350 0.000 0.000 0.193 353 E C 1.745 178.353 176.600 0.014 0.000 0.989 353 E CA 0.927 57.336 56.400 0.014 0.000 0.800 353 E CB 0.048 29.757 29.700 0.016 0.000 0.746 353 E HN 0.609 nan 8.360 nan 0.000 0.452 354 R N 0.199 120.708 120.500 0.016 0.000 2.073 354 R HA -0.119 4.221 4.340 0.000 0.000 0.234 354 R C 2.471 178.781 176.300 0.017 0.000 1.134 354 R CA 1.269 57.380 56.100 0.018 0.000 0.952 354 R CB -0.858 29.455 30.300 0.021 0.000 0.850 354 R HN 0.193 nan 8.270 nan 0.000 0.433 355 V N 1.448 121.371 119.914 0.015 0.000 2.287 355 V HA -0.270 3.850 4.120 0.000 0.000 0.248 355 V C 2.632 178.732 176.094 0.009 0.000 1.053 355 V CA 2.007 64.315 62.300 0.013 0.000 1.027 355 V CB -1.001 30.828 31.823 0.009 0.000 0.646 355 V HN 0.356 nan 8.190 nan 0.000 0.447 356 A N 0.963 123.787 122.820 0.008 0.000 1.858 356 A HA -0.265 4.055 4.320 0.000 0.000 0.216 356 A C 2.556 180.145 177.584 0.007 0.000 1.190 356 A CA 2.952 54.992 52.037 0.006 0.000 0.617 356 A CB -1.240 17.764 19.000 0.006 0.000 0.827 356 A HN 0.654 nan 8.150 nan 0.000 0.443 357 T N -2.094 112.466 114.554 0.010 0.000 2.788 357 T HA -0.177 4.173 4.350 0.000 0.000 0.268 357 T C 1.336 176.042 174.700 0.011 0.000 1.044 357 T CA 1.948 64.054 62.100 0.011 0.000 1.139 357 T CB -0.607 68.268 68.868 0.013 0.000 0.867 357 T HN 0.384 nan 8.240 nan 0.000 0.454 358 D N 0.902 121.309 120.400 0.012 0.000 2.183 358 D HA 0.128 4.768 4.640 0.000 0.000 0.203 358 D C 1.774 178.081 176.300 0.010 0.000 0.969 358 D CA 0.554 54.562 54.000 0.013 0.000 0.842 358 D CB -0.240 40.570 40.800 0.016 0.000 0.957 358 D HN 0.343 nan 8.370 nan 0.000 0.484 359 L N -0.363 120.865 121.223 0.008 0.000 2.599 359 L HA 0.213 4.553 4.340 0.000 0.000 0.230 359 L C 1.161 178.033 176.870 0.002 0.000 1.141 359 L CA -0.026 54.817 54.840 0.004 0.000 0.877 359 L CB -0.632 41.428 42.059 0.001 0.000 1.009 359 L HN 0.152 nan 8.230 nan 0.000 0.447 360 G N -1.019 107.784 108.800 0.004 0.000 2.632 360 G HA2 -0.312 3.648 3.960 0.000 0.000 0.224 360 G HA3 -0.312 3.648 3.960 0.000 0.000 0.224 360 G C 0.766 175.667 174.900 0.002 0.000 1.341 360 G CA 0.038 45.140 45.100 0.003 0.000 0.880 360 G HN 0.078 nan 8.290 nan 0.000 0.566 361 V N 0.173 120.087 119.914 0.001 0.000 2.232 361 V HA -0.171 3.949 4.120 0.000 0.000 0.254 361 V C 1.049 177.143 176.094 -0.001 0.000 1.058 361 V CA 5.113 67.413 62.300 0.000 0.000 1.048 361 V CB -2.225 29.598 31.823 -0.001 0.000 0.668 361 V HN 1.109 nan 8.190 nan 0.000 0.462 362 P HA -0.284 nan 4.420 nan 0.000 0.236 362 P C 0.516 177.815 177.300 -0.002 0.000 0.749 362 P CA 4.354 67.450 63.100 -0.006 0.000 1.077 362 P CB -0.629 31.066 31.700 -0.008 0.000 0.720 363 F N -5.799 114.151 119.950 0.001 0.000 2.187 363 F HA 0.133 4.660 4.527 0.000 0.000 0.320 363 F C 0.297 176.100 175.800 0.005 0.000 1.267 363 F CA -1.105 56.897 58.000 0.004 0.000 0.916 363 F CB -2.025 36.977 39.000 0.004 0.000 4.104 363 F HN 0.096 nan 8.300 nan 0.000 0.161 364 T N 2.338 116.897 114.554 0.009 0.000 2.913 364 T HA 0.554 4.904 4.350 0.000 0.000 0.297 364 T C -0.370 174.340 174.700 0.016 0.000 1.029 364 T CA 0.454 62.561 62.100 0.012 0.000 1.104 364 T CB 1.648 70.524 68.868 0.014 0.000 0.964 364 T HN 0.798 nan 8.240 nan 0.000 0.532 365 E N 2.051 122.264 120.200 0.021 0.000 2.222 365 E HA 0.357 4.707 4.350 0.000 0.000 0.267 365 E C -1.859 174.762 176.600 0.034 0.000 0.884 365 E CA -2.122 54.296 56.400 0.030 0.000 0.764 365 E CB 1.860 31.583 29.700 0.039 0.000 1.169 365 E HN 0.269 nan 8.360 nan 0.000 0.413 366 P HA 0.117 nan 4.420 nan 0.000 0.216 366 P C -0.429 176.896 177.300 0.043 0.000 1.156 366 P CA 0.773 63.894 63.100 0.034 0.000 0.855 366 P CB 0.496 32.214 31.700 0.030 0.000 0.786 367 A N -1.430 121.422 122.820 0.054 0.000 2.058 367 A HA 0.087 4.407 4.320 0.000 0.000 0.229 367 A C 0.645 178.262 177.584 0.056 0.000 2.880 367 A CA 0.180 52.256 52.037 0.065 0.000 1.995 367 A CB -1.885 17.148 19.000 0.055 0.000 0.213 367 A HN 0.133 nan 8.150 nan 0.000 0.858 368 S N -1.095 114.641 115.700 0.059 0.000 2.582 368 S HA 0.444 4.914 4.470 0.000 0.000 0.234 368 S C 1.456 176.102 174.600 0.077 0.000 0.961 368 S CA 0.724 58.956 58.200 0.054 0.000 0.953 368 S CB 0.224 63.450 63.200 0.044 0.000 0.800 368 S HN 1.688 nan 8.310 nan 0.000 0.471 369 V N 0.729 120.710 119.914 0.111 0.000 3.235 369 V HA 0.428 4.548 4.120 0.000 0.000 0.259 369 V C 1.860 178.029 176.094 0.125 0.000 1.133 369 V CA 0.991 63.393 62.300 0.170 0.000 1.128 369 V CB -0.586 31.397 31.823 0.266 0.000 0.757 369 V HN 0.518 nan 8.190 nan 0.000 0.469 370 L N 0.381 121.649 121.223 0.074 0.000 2.599 370 L HA 0.547 4.887 4.340 0.000 0.000 0.230 370 L C 1.263 178.119 176.870 -0.023 0.000 1.141 370 L CA 0.525 55.365 54.840 -0.001 0.000 0.877 370 L CB -0.708 41.357 42.059 0.010 0.000 1.009 370 L HN 0.622 nan 8.230 nan 0.000 0.447 371 A N 0.000 122.824 122.820 0.007 0.000 2.254 371 A HA 0.000 4.320 4.320 0.000 0.000 0.244 371 A CA 0.000 52.038 52.037 0.002 0.000 0.836 371 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 371 A HN 0.000 nan 8.150 nan 0.000 0.486